#------------------------------------------------------------------------------ #$Date: 2016-03-26 12:48:58 +0100 (Sat, 26 Mar 2016) $ #$Revision: 180236 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112254.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7112254 loop_ _publ_author_name 'Ping Jin' 'Harshita Kumari' 'Stuart Kennedy' 'Charles L. Barnes' 'Simon J. Teat' 'Scott J. Dalgarno' 'Jerry L. Atwood' _publ_section_title ; Structural alteration of the metal-organic pyrogallol[4]arene nano-capsule motif by incorporation of large metal centres ; _journal_name_full Chem.Commun. _journal_page_first 4508 _journal_paper_doi 10.1039/C4CC00202D _journal_volume 50 _journal_year 2014 _chemical_formula_sum 'C270 H452 Cd3 Ga17 N4 O152' _chemical_formula_weight 7708.77 _chemical_name_common PGC4GaCd _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 97.087(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 32.6322(13) _cell_length_b 27.6208(11) _cell_length_c 44.2453(17) _cell_measurement_temperature 100(2) _cell_volume 39575(3) _computing_cell_refinement 'Bruker SAINT v7.34a' _computing_data_collection 'Bruker APEX 2' _computing_data_reduction 'Bruker SAINT v7.34a' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXT (beta verion)' _diffrn_measured_fraction_theta_full 0.438 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7749 _diffrn_reflns_av_R_equivalents 0.0716 _diffrn_reflns_av_unetI/netI 0.0664 _diffrn_reflns_Laue_measured_fraction_full 0.438 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 52216 _diffrn_reflns_point_group_measured_fraction_full 0.438 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 27.706 _diffrn_reflns_theta_max 20.690 _diffrn_reflns_theta_min 2.321 _diffrn_source 'Advanced Light Source station 11.3.1' _diffrn_standards_decay_% 0.0 _exptl_absorpt_coefficient_mu 1.667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2004 Bruker AXS, Manison, WI' _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.294 _exptl_crystal_description Block _exptl_crystal_F_000 15948 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.368 _refine_diff_density_min -0.933 _refine_diff_density_rms 0.157 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2177 _refine_ls_number_reflns 15666 _refine_ls_number_restraints 401 _refine_ls_restrained_S_all 1.366 _refine_ls_R_factor_all 0.1528 _refine_ls_R_factor_gt 0.1095 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3085 _refine_ls_wR_factor_ref 0.3413 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10060 _reflns_number_total 15666 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc00202d2.cif _cod_data_source_block 1 _cod_database_code 7112254 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.555 _shelx_estimated_absorpt_t_max 0.851 _shelxl_version_number 2013-4 _shelx_res_file ; REM p41 in C2/c REM R1 = 0.1096 for 10060 Fo > 4sig(Fo) and 0.1529 for all 15666 data REM 2177 parameters refined using 407 restraints REM Highest difference peak 1.369, deepest hole -0.936, 1-sigma level 0.157 REM p41 in C2/c REM R1 = 0.1094 for 10060 Fo > 4sig(Fo) and 0.1528 for all 15666 data REM 2177 parameters refined using 407 restraints REM Highest difference peak 1.370, deepest hole -0.931, 1-sigma level 0.157 TITL p41 in C2/c CELL 0.77490 32.6322 27.6208 44.2453 90.000 97.087 90.000 ZERR 4.0000 0.0013 0.0011 0.0017 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H CD GA N O DISP C 0.0040 0.0020 8.55 DISP H 0.00 0.00 DISP O 0.0133 0.0073 32.03 DISP GA 0.1381 1.8720 8175.55 DISP CD -0.6209 1.4088 6152.4 DISP N 0.0076 0.0040 17.46 UNIT 1080 1808 12 68 16 608 MERG 2 FMAP 2 GRID PLAN 100 TEMP -123 SIZE 0.1 0.2 0.4 BOND $H CONF DFIX 1.54 0.02 C70 C98 C32 C31 C36 C35 C43 C44 DFIX 1.54 0.02 C70 C71 C42 C43 C35 C34 C30 C31 DFIX 1.54 0.02 C71 C73 C71 C70 C70 C98 C58 C51 DFIX 1.54 0.02 C73 C74 C61 C60 C59 C58 C162 C163 DFIX 1.54 C70 C71' C71' C73' C73' C74' DFIX 1.54 0.02 C160 C161 C161 C162 C164 C165 DFIX 1.54 0.02 C133 C160 C133 C16Y C16Y C164 SIMU 0.01 C70 C71 C73 C74 SIMU 0.01 C58 C59 C60 C61 SIMU C170 C171 C172 C173 C174 C175 C176 DANG 2.40 0.02 C176 C174 C32 C30 C36 C34 C44 C42 DANG 2.40 0.02 C175 C170 C31 C29 C35 C33 C43 C41 DANG 2.40 0.02 C176 C172 C61 C59 C60 C58 C59 C51 DANG 2.40 0.02 C173 C171 C74 C71 C73 C70 C70 C45 DANG 2.40 0.02 C170 C172 C17X C175 DANG 2.40 0.02 C133 C161 C160 C162 C161 C163 DANG 2.40 0.01 C133 C16X C16Y C164 C16X C165 DFIX 1.54 0.02 C17X C171 DFIX 1.54 0.02 C171 C172 DFIX 1.54 0.02 C173 C172 SIMU 0.01 C110 C111 C112 C113 C114 SIMU 0.01 C160 C161 C162 C163 C164 C165 SIMU 0.01 C180 C181 C182 C183 C184 C185 C186 DFIX 1.54 0.02 C180 C183 DFIX 1.54 0.02 C180 C181 DFIX 1.54 0.02 C182 C181 DFIX 1.54 0.02 C183 C184 DFIX 1.54 0.02 C184 C185 DFIX 1.54 0.02 C182 C186 DFIX 1.54 0.02 C150 C152 DFIX 1.54 0.02 C148 C149 DFIX 1.54 0.02 C150 C149 DFIX 1.54 0.02 C150 C151 SIMU 0.01 C148 C149 C150 C151 C152 DFIX 1.54 0.02 C170 C174 DFIX 1.54 0.02 C174 C175 DFIX 1.54 0.04 C175 C176 SIMU 0.01 C127 C128 C129 C130 C131 C132 DFIX 1.3 0.02 O59 N2 DFIX 1.3 0.02 O58 N2 DFIX 1.3 0.02 N2 O60 DFIX 1.3 0.02 O61 N3 DFIX 1.3 0.02 O62 N3 DFIX 1.3 0.02 O63 N3 FLAT 0.01 N1 O101 O102 O103 SIMU 0.01 N2 O58 O59 O60 SIMU 0.01 N3 O61 O62 O63 DFIX 1.3 0.02 O102 N1 DFIX 1.3 0.02 O103 N1 DFIX 1.3 0.02 N1 O101 SIMU 0.01 N1 O101 O102 O103 DFIX 1.3 0.02 O48 N6 DFIX 1.3 0.02 O57 N6 DFIX 1.3 0.02 O56 N6 OMIT 2 2 6 OMIT 4 0 0 OMIT -2 2 13 OMIT -1 7 4 OMIT -8 2 1 OMIT 2 6 5 OMIT -5 5 5 OMIT 3 1 4 OMIT 1 3 9 OMIT 3 1 9 SIMU 0.01 CD1 GA8 EXYZ C170 C17X EADP C170 C17X EXYZ C94 C94' EADP C94 C94' EXYZ C160 C16Y EADP C160 C16Y EXYZ C150 C15X EADP C150 C15X EXYZ C71 C71' EADP C71 C71' DFIX 1.54 C94' C96 C96 C96' C94 C95 C95 C97 DANG 2.5 C93 C96 C94' C96' C94 C97 C70 C73 C71 C74 DANG 2.5 C70 C73' C71' C74' L.S. 10 ACTA WGHT 0.200000 FVAR 0.02132 PART 2 CD1 3 0.614939 0.713887 0.304827 10.50000 0.10292 0.08455 = 0.08588 -0.00014 -0.00769 -0.00469 PART 0 CD2 3 0.695868 0.975488 0.275547 11.00000 0.08824 0.08687 = 0.07231 0.00397 0.00527 -0.00253 GA1 4 0.551396 1.035846 0.387430 11.00000 0.06483 0.07294 = 0.06340 0.00928 -0.00151 0.00455 GA2 4 0.489908 0.939759 0.420574 11.00000 0.05847 0.08037 = 0.06202 0.01385 0.00113 0.00723 GA3 4 0.434676 1.034852 0.373107 11.00000 0.06425 0.07736 = 0.06028 0.01159 0.00133 0.01011 GA4 4 0.488430 0.770032 0.415476 11.00000 0.06293 0.09535 = 0.09135 -0.00480 -0.00261 0.00043 GA5 4 0.434474 0.677030 0.363021 11.00000 0.06036 0.09307 = 0.09953 -0.00540 -0.00581 -0.00338 GA6 4 0.549210 0.672458 0.380085 11.00000 0.06604 0.09782 = 0.11595 -0.02212 -0.00763 0.00311 GA7 4 0.705415 0.789743 0.276678 11.00000 0.09486 0.09042 = 0.07548 -0.00346 0.00488 -0.00446 PART 1 GA8 4 0.646774 0.687463 0.310212 10.50000 0.15221 0.13752 = 0.12791 -0.00114 -0.01065 -0.01043 PART 0 GA9 4 0.654502 0.688016 0.229023 11.00000 0.08723 0.09129 = 0.10178 -0.01363 0.00453 0.00506 O1 6 0.607099 1.025114 0.405994 11.00000 0.06570 0.06062 = 0.08912 0.02898 -0.00849 0.00665 O2 6 0.536020 0.981582 0.412030 11.00000 0.07549 0.06800 = 0.07240 0.02162 -0.00139 0.00365 O3 6 0.532023 0.895278 0.441328 11.00000 0.04690 0.09069 = 0.05178 0.01815 -0.00264 -0.00166 O4 6 0.530761 0.809368 0.439922 11.00000 0.04646 0.10003 = 0.05996 -0.00205 -0.00004 -0.00002 O5 6 0.533795 0.731064 0.402743 11.00000 0.06074 0.08354 = 0.10804 -0.02709 -0.00935 -0.00240 O6 6 0.605423 0.692639 0.390407 11.00000 0.06457 0.07523 = 0.08414 -0.02097 -0.00951 0.00186 O7 6 0.655315 0.702205 0.353368 11.00000 0.10308 0.07784 = 0.08618 -0.01738 -0.01883 -0.02766 O8 6 0.676603 0.749230 0.305148 11.00000 0.12200 0.13039 = 0.06331 -0.00789 0.01557 -0.02114 O9 6 0.721954 0.832426 0.310382 11.00000 0.09003 0.08917 = 0.06835 0.01316 0.01026 -0.00729 O10 6 0.723940 0.923347 0.316984 11.00000 0.05837 0.09665 = 0.09379 0.00700 -0.00029 -0.00261 O11 6 0.683549 1.008382 0.321377 11.00000 0.10205 0.11103 = 0.05940 0.02888 0.00860 0.01290 O12 6 0.666034 1.040252 0.375193 11.00000 0.08932 0.07410 = 0.05781 0.00708 -0.00598 -0.00118 O13 6 0.386059 1.067289 0.181726 11.00000 0.07809 0.06741 = 0.08581 0.01215 -0.00136 -0.00575 O14 6 0.371992 1.021488 0.232077 11.00000 0.08000 0.08644 = 0.05628 -0.00016 0.00696 -0.01392 O15 6 0.381555 1.064044 0.286985 11.00000 0.07649 0.06316 = 0.08234 -0.00250 0.00958 -0.00777 O16 6 0.422334 1.080765 0.340210 11.00000 0.07197 0.05950 = 0.06285 0.01564 0.00706 0.01850 O17 6 0.493505 1.046809 0.369720 11.00000 0.06134 0.06215 = 0.07527 0.01563 -0.00241 0.01012 O18 6 0.566073 1.085389 0.360964 11.00000 0.07702 0.05564 = 0.08039 0.00540 0.00603 -0.00555 O19 6 0.625121 0.628326 0.212771 11.00000 0.07072 0.06740 = 0.09768 0.00167 -0.00273 -0.00096 O20 6 0.638312 0.670103 0.268007 11.00000 0.08432 0.09429 = 0.08859 -0.00315 -0.00359 -0.00860 O21 6 0.615862 0.629427 0.318115 11.00000 0.10156 0.06881 = 0.08926 -0.01987 -0.01303 -0.01791 O22 6 0.565496 0.619294 0.356586 11.00000 0.04696 0.07510 = 0.12241 -0.00192 -0.01767 0.00268 O23 6 0.492330 0.654721 0.365826 11.00000 0.06774 0.07913 = 0.10204 -0.00191 -0.01534 -0.00219 O24 6 0.421127 0.622526 0.335562 11.00000 0.04944 0.09624 = 0.09348 0.00502 0.00142 0.00317 O25 6 0.444941 0.896952 0.433222 11.00000 0.05087 0.09244 = 0.06166 0.01585 -0.00482 0.00335 O26 6 0.445911 0.983599 0.404860 11.00000 0.07473 0.07654 = 0.06925 0.02324 -0.00330 0.02065 O27 6 0.377873 1.025414 0.377719 11.00000 0.05789 0.08474 = 0.06976 0.01210 0.01161 0.01413 O28 6 0.327751 1.034348 0.330709 11.00000 0.08484 0.09388 = 0.07577 0.00540 0.01334 0.00586 O29 6 0.322742 0.998366 0.273357 11.00000 0.16317 0.11047 = 0.03118 0.02327 0.00612 0.02828 O30 6 0.273918 0.919744 0.257715 11.00000 0.06418 0.10691 = 0.07665 -0.00131 0.00538 0.00032 O31 6 0.268043 0.826647 0.251924 11.00000 0.09094 0.09814 = 0.07022 0.01806 0.00773 0.01046 O32 6 0.311750 0.744140 0.258327 11.00000 0.07847 0.08650 = 0.09513 0.01283 0.01409 0.00178 O33 6 0.328600 0.698579 0.312312 11.00000 0.09545 0.08894 = 0.08153 0.01108 -0.00227 0.00526 O34 6 0.376871 0.697620 0.359951 11.00000 0.04174 0.09905 = 0.11805 0.00466 0.00241 -0.00878 O35 6 0.444660 0.730531 0.392193 11.00000 0.05648 0.09443 = 0.10292 -0.02728 -0.00524 0.00355 O36 6 0.443985 0.807285 0.429614 11.00000 0.03986 0.10142 = 0.07202 -0.01211 -0.01307 0.00830 O37 6 0.542708 1.082355 0.421215 11.00000 0.10360 0.10207 = 0.09110 -0.01761 0.00700 0.00588 O38 6 0.555348 0.984798 0.353288 11.00000 0.08407 0.09140 = 0.11111 -0.00481 0.01112 0.00308 O39 6 0.490006 0.972354 0.460517 11.00000 0.07258 0.08412 = 0.08788 0.01722 0.01211 0.02269 O40 6 0.487250 0.909731 0.381663 11.00000 0.08671 0.09096 = 0.07139 0.00528 0.00082 0.01744 O41 6 0.437796 1.086673 0.405402 11.00000 0.09718 0.08992 = 0.07529 -0.00444 -0.00160 0.01488 O42 6 0.435897 0.976652 0.343292 11.00000 0.08481 0.07817 = 0.15354 -0.00211 0.00530 0.00843 O43 6 0.487677 0.728961 0.448083 11.00000 0.03536 0.06247 = 0.12342 0.00998 -0.00110 0.00096 O44 6 0.488715 0.813672 0.380183 11.00000 0.10064 0.09149 = 0.08188 0.01040 -0.00546 0.00073 O45 6 0.425683 0.633576 0.396250 11.00000 0.07378 0.10991 = 0.10872 -0.00920 -0.01942 -0.00788 O46 6 0.445201 0.719956 0.329367 11.00000 0.09309 0.11320 = 0.11615 0.01919 -0.00992 -0.01654 O47 6 0.549239 0.636558 0.412744 11.00000 0.05136 0.07199 = 0.16837 -0.02883 -0.01330 0.00516 O48 6 0.548490 0.714756 0.338540 11.00000 0.12716 0.07873 = 0.15569 0.01962 -0.04365 -0.00220 O49 6 0.651956 0.822187 0.264875 11.00000 0.11086 0.12047 = 0.11235 -0.01122 0.00988 0.02043 O50 6 0.756095 0.748769 0.286349 11.00000 0.11615 0.12035 = 0.12455 -0.00928 -0.00589 0.01308 O51 6 0.687558 0.662308 0.316929 11.00000 0.02905 0.07146 = 0.06458 0.01216 -0.01832 -0.00866 O53 6 0.606245 0.729110 0.219517 11.00000 0.09795 0.09878 = 0.11057 -0.00903 -0.00799 0.01975 O54 6 0.702288 0.648368 0.237792 11.00000 0.10934 0.07924 = 0.10485 -0.01718 0.00256 0.00498 PART 2 O55 6 0.582202 0.770317 0.265452 10.25000 0.13146 O56 6 0.578676 0.782392 0.322828 10.15000 0.01305 PART 0 O57 6 0.511428 0.778471 0.332239 10.50000 0.14646 0.15791 = 0.12769 -0.06930 0.03768 -0.02050 O58 6 0.762006 0.996526 0.286843 11.00000 0.14190 0.13279 = 0.18118 0.03543 0.01909 -0.04212 O59 6 0.727603 1.059855 0.272108 11.00000 0.14121 0.14376 = 0.16995 0.03220 0.00212 -0.05691 O60 6 0.794692 1.065712 0.291340 11.00000 0.17327 0.15561 = 0.19294 0.04749 -0.03377 -0.07351 O61 6 0.644045 0.919147 0.275348 10.50000 0.03088 0.01679 = 0.07045 0.00005 0.01439 -0.00032 O62 6 0.603933 0.957655 0.307189 10.50000 0.09337 0.06176 = 0.04899 -0.00979 0.03905 0.00782 O63 6 0.600416 0.879117 0.301262 10.50000 0.11809 0.07355 = 0.07400 -0.01473 0.05887 -0.01190 O64 6 0.418931 0.956297 0.286854 10.50000 0.17315 O100 6 0.372088 0.867882 0.126569 10.50000 0.08226 0.08988 = 0.13388 0.00508 -0.00444 -0.02590 O101 6 0.480997 0.630528 0.441942 10.25000 0.05779 O102 6 0.447272 0.566803 0.460352 10.25000 0.08242 0.07997 = 0.07256 0.05617 0.03686 -0.00397 O103 6 0.499437 0.599330 0.488141 10.25000 0.09784 0.10674 = 0.08469 0.04692 0.02369 -0.02254 O104 6 0.375816 0.675878 0.460172 10.50000 0.17718 O105 6 0.475386 0.507631 0.395384 10.50000 0.24360 0.19507 = 0.21311 0.06600 0.11985 0.00078 O106 6 0.587628 0.671471 0.491945 10.25000 0.11178 O107 6 0.649938 0.574044 0.401721 10.50000 0.22615 O108 6 0.500000 0.423778 0.250000 10.25000 0.09383 PART 3 O109 6 0.782357 0.679491 0.255105 10.50000 0.17205 PART 1 O112 6 1.000000 0.779030 0.250000 10.25000 0.12136 O114 6 0.628675 0.841386 0.202299 10.50000 0.16846 PART 0 O115 6 0.500000 0.644405 0.250000 10.25000 0.27513 PART 2 O116 6 0.360159 0.574366 0.385900 10.50000 0.09651 PART 1 O117 6 0.330121 0.557638 0.374965 10.50000 0.12650 PART 0 O118 6 0.486953 0.772940 0.503041 10.50000 0.43501 0.09832 = 0.04914 -0.02780 -0.00799 -0.10136 PART 1 O119 6 0.517047 0.898647 0.521637 10.50000 0.08436 PART 2 O120 6 0.492364 0.898504 0.502185 10.50000 0.07438 PART 0 O121 6 0.622081 0.993178 0.521288 10.25000 0.05269 O122 6 0.364896 0.871016 0.350284 10.25000 10.20000 O123 6 0.397219 0.986604 0.496184 10.50000 0.11590 0.12297 = 0.09710 -0.05565 0.03290 -0.01267 PART 1 O124 6 0.227445 0.850571 0.405858 10.50000 0.07213 PART 0 O125 6 0.461203 1.065544 0.465073 10.50000 0.08019 O126 6 0.471767 1.139907 0.467094 10.50000 0.12557 0.06646 = 0.04639 -0.00091 -0.00820 0.02026 PART 1 O127 6 0.196212 1.021824 0.286713 10.50000 0.13504 PART 0 O128 6 0.304424 1.121550 0.298477 10.50000 0.18373 0.09689 = 0.25105 0.03464 -0.02539 0.04457 PART 1 O129 6 0.222945 1.042461 0.132936 10.50000 0.18857 0.29087 = 0.39600 0.20650 0.09887 0.09478 PART 0 O130 6 0.490828 1.025857 0.215949 10.50000 0.22549 O131 6 0.500000 1.063767 0.250000 10.50000 0.16360 O133 6 0.508687 0.371796 0.203824 10.25000 0.13860 O134 6 0.596437 1.140077 0.429064 10.25000 0.13988 O135 6 0.706280 0.804583 0.637895 10.25000 0.17199 PART 2 O150 6 0.189088 1.028828 0.317577 10.50000 0.17659 O151 6 0.210800 0.859073 0.418868 10.50000 0.11880 PART 1 O203 6 0.800277 0.683419 0.223653 10.50000 0.16155 PART 4 O204 6 0.798424 0.660068 0.194786 10.50000 0.16230 PART 0 N1 5 0.475528 0.599317 0.462724 10.25000 0.07804 0.08203 = 0.07267 0.05082 0.03648 0.01215 N2 5 0.761349 1.041169 0.283173 11.00000 0.14184 0.13936 = 0.17621 0.03457 0.00971 -0.05324 N3 5 0.617612 0.919170 0.294920 10.50000 0.07151 0.03648 = 0.06999 0.00163 0.01368 -0.00373 N6 5 0.547442 0.758916 0.330264 10.25000 0.04255 C1 1 0.646727 0.963782 0.437199 11.00000 0.05129 0.08150 = 0.05652 0.00742 -0.00306 -0.02548 C2 1 0.609721 0.986562 0.423282 11.00000 0.04126 0.10658 = 0.06521 -0.01172 0.00661 -0.03741 C3 1 0.574562 0.962205 0.426133 11.00000 0.08861 0.09490 = 0.03753 0.01448 -0.00404 0.02660 C4 1 0.569914 0.916132 0.441912 11.00000 0.07301 0.09489 = 0.03079 0.00655 -0.00095 0.01082 C5 1 0.607599 0.897504 0.456478 11.00000 0.06556 0.07489 = 0.04418 -0.00233 -0.00488 0.01262 C6 1 0.644035 0.920754 0.453790 11.00000 0.05342 0.08962 = 0.04321 0.00725 0.00302 -0.02638 AFIX 43 H6 2 0.668841 0.907053 0.463678 11.00000 -1.20000 AFIX 0 C7 1 0.606194 0.850644 0.473656 11.00000 0.03889 0.06001 = 0.07479 0.01066 -0.01193 0.00804 AFIX 13 H7 2 0.577994 0.850004 0.480293 11.00000 -1.20000 AFIX 0 C8 1 0.606717 0.806458 0.451694 11.00000 0.07206 0.06605 = 0.05074 0.00322 -0.01226 -0.01128 C9 1 0.570200 0.789898 0.437056 11.00000 0.05983 0.06059 = 0.05584 0.00794 -0.00909 -0.00928 C10 1 0.571365 0.750182 0.417271 11.00000 0.05434 0.08930 = 0.07539 0.02532 -0.01356 -0.00943 C11 1 0.607798 0.728874 0.410583 11.00000 0.04042 0.10009 = 0.07484 0.01566 0.00169 0.00433 C12 1 0.645031 0.749889 0.424312 11.00000 0.03016 0.09259 = 0.06806 0.01918 -0.00567 0.01535 C13 1 0.643577 0.788624 0.444544 11.00000 0.06470 0.06120 = 0.04632 -0.00475 0.00810 -0.00296 AFIX 43 H13 2 0.668655 0.802884 0.453524 11.00000 -1.20000 AFIX 0 C14 1 0.684917 0.728420 0.416519 11.00000 0.06468 0.07482 = 0.06030 0.02174 -0.01524 -0.02565 AFIX 13 H14 2 0.677878 0.694776 0.409309 11.00000 -1.20000 AFIX 0 C15 1 0.696426 0.756483 0.387728 11.00000 0.07408 0.05293 = 0.08135 -0.00720 0.00510 -0.00248 C16 1 0.681023 0.742770 0.358424 11.00000 0.10196 0.09485 = 0.05559 -0.00835 -0.03492 0.00655 C17 1 0.692415 0.766889 0.333626 11.00000 0.11674 0.12094 = 0.04065 0.01106 0.00903 0.01179 C18 1 0.716788 0.810185 0.337188 11.00000 0.06882 0.05829 = 0.11242 -0.00152 0.01375 -0.00040 C19 1 0.733613 0.822326 0.366133 11.00000 0.07546 0.06934 = 0.06744 -0.01762 -0.00562 0.00406 C20 1 0.722327 0.795683 0.391060 11.00000 0.08355 0.08154 = 0.05329 0.01336 -0.00325 -0.00006 AFIX 43 H20 2 0.733185 0.805378 0.411054 11.00000 -1.20000 AFIX 0 C21 1 0.760875 0.868044 0.368444 11.00000 0.05580 0.08755 = 0.05432 -0.00628 0.01056 0.00582 AFIX 13 H21 2 0.773306 0.871294 0.348986 11.00000 -1.20000 AFIX 0 C22 1 0.733801 0.912432 0.371657 11.00000 0.05506 0.08754 = 0.05468 -0.00248 0.00222 -0.02112 C23 1 0.716836 0.940056 0.345488 11.00000 0.07457 0.15726 = 0.03173 -0.02300 0.00949 -0.06862 C24 1 0.694581 0.982697 0.346293 11.00000 0.09124 0.07548 = 0.09814 -0.04649 0.02805 0.02009 C25 1 0.687205 0.998140 0.375072 11.00000 0.05418 0.06723 = 0.10800 0.01001 -0.00113 0.00980 C26 1 0.699193 0.971575 0.402663 11.00000 0.06205 0.09037 = 0.06407 0.01638 -0.02460 -0.00529 C27 1 0.723245 0.928679 0.399172 11.00000 0.04446 0.07820 = 0.07472 0.01285 -0.01231 -0.01210 AFIX 43 H27 2 0.732424 0.910417 0.416917 11.00000 -1.20000 AFIX 0 C28 1 0.686560 0.987407 0.432901 11.00000 0.07949 0.07237 = 0.05978 0.00751 -0.01412 -0.00218 AFIX 13 H28 2 0.680334 1.022771 0.430703 11.00000 -1.20000 AFIX 0 C29 1 0.635306 0.844098 0.502858 11.00000 0.06471 0.07434 = 0.07041 -0.00934 -0.01562 0.01255 AFIX 23 H29A 2 0.663923 0.843554 0.497597 11.00000 -1.20000 H29B 2 0.632776 0.872838 0.515869 11.00000 -1.20000 AFIX 0 C30 1 0.629158 0.800496 0.521015 11.00000 0.12296 0.08282 = 0.07036 0.02021 -0.01292 0.00248 AFIX 23 H30A 2 0.632233 0.771264 0.508544 11.00000 -1.20000 H30B 2 0.600807 0.800621 0.526808 11.00000 -1.20000 AFIX 0 C31 1 0.659498 0.798620 0.548971 11.00000 0.11770 0.11391 = 0.09742 0.03680 -0.00179 0.00287 AFIX 23 H31A 2 0.656581 0.827544 0.561746 11.00000 -1.20000 H31B 2 0.687996 0.797826 0.543478 11.00000 -1.20000 AFIX 0 C32 1 0.650626 0.752453 0.566404 11.00000 0.24007 0.16728 = 0.10855 0.05684 -0.00423 -0.00650 AFIX 33 H32A 2 0.670336 0.749966 0.584933 11.00000 -1.50000 H32B 2 0.653413 0.724115 0.553486 11.00000 -1.50000 H32C 2 0.622468 0.753827 0.571914 11.00000 -1.50000 AFIX 0 C33 1 0.719446 0.722772 0.442843 11.00000 0.06891 0.08408 = 0.08247 0.00258 0.00738 -0.00429 AFIX 23 H33A 2 0.743720 0.707764 0.435190 11.00000 -1.20000 H33B 2 0.727779 0.755181 0.450959 11.00000 -1.20000 AFIX 0 C34 1 0.706523 0.692140 0.468131 11.00000 0.06900 0.10364 = 0.05807 0.01939 -0.00646 0.02217 AFIX 23 H34A 2 0.694468 0.661276 0.459851 11.00000 -1.20000 H34B 2 0.685471 0.709358 0.478369 11.00000 -1.20000 AFIX 0 C35 1 0.744401 0.682348 0.490506 11.00000 0.14916 0.12702 = 0.10860 0.07223 0.01821 0.01773 AFIX 23 H35A 2 0.757690 0.713009 0.498016 11.00000 -1.20000 H35B 2 0.764698 0.662668 0.480994 11.00000 -1.20000 AFIX 0 C36 1 0.727838 0.654110 0.516848 11.00000 0.14232 0.14223 = 0.12300 0.01497 -0.03547 0.01953 AFIX 33 H36A 2 0.750793 0.646575 0.532582 11.00000 -1.50000 H36B 2 0.714829 0.623955 0.508914 11.00000 -1.50000 H36C 2 0.707447 0.673990 0.525662 11.00000 -1.50000 AFIX 0 C37 1 0.796264 0.862907 0.394558 11.00000 0.04798 0.11389 = 0.07996 0.00623 -0.00465 0.02135 AFIX 23 H37A 2 0.810904 0.832028 0.392113 11.00000 -1.20000 H37B 2 0.784527 0.861487 0.414131 11.00000 -1.20000 AFIX 0 C38 1 0.827547 0.904903 0.395762 11.00000 0.06651 0.12904 = 0.12902 0.03487 -0.01972 -0.03458 AFIX 23 H38A 2 0.840241 0.905761 0.376569 11.00000 -1.20000 H38B 2 0.813024 0.936000 0.397729 11.00000 -1.20000 AFIX 0 C39 1 0.859994 0.899046 0.421648 11.00000 0.04394 0.13076 = 0.23362 0.03929 -0.04714 -0.05656 AFIX 23 H39A 2 0.847602 0.900579 0.440952 11.00000 -1.20000 H39B 2 0.873287 0.866994 0.420481 11.00000 -1.20000 AFIX 0 C40 1 0.888637 0.934326 0.421287 11.00000 0.14566 0.29060 = 0.17098 0.02134 -0.03394 0.06524 AFIX 33 H40A 2 0.910162 0.930020 0.438581 11.00000 -1.50000 H40B 2 0.875485 0.965989 0.422780 11.00000 -1.50000 H40C 2 0.901030 0.932547 0.402238 11.00000 -1.50000 AFIX 0 C41 1 0.721742 0.983405 0.458383 11.00000 0.08837 0.12086 = 0.06143 -0.00248 -0.00766 -0.03837 AFIX 23 H41A 2 0.711141 0.992406 0.477639 11.00000 -1.20000 H41B 2 0.730265 0.949021 0.460166 11.00000 -1.20000 AFIX 0 C42 1 0.758402 1.012490 0.455669 11.00000 0.07280 0.14305 = 0.11247 0.00691 -0.03500 -0.03747 AFIX 23 H42A 2 0.750952 1.047186 0.453645 11.00000 -1.20000 H42B 2 0.771154 1.002567 0.437460 11.00000 -1.20000 AFIX 0 C43 1 0.788513 1.004204 0.484484 11.00000 0.20682 0.59916 = 0.24414 0.15436 -0.09400 -0.28767 AFIX 23 H43A 2 0.795746 0.969500 0.486950 11.00000 -1.20000 H43B 2 0.776542 1.015382 0.502765 11.00000 -1.20000 AFIX 0 C44 1 0.826494 1.034418 0.479425 11.00000 0.46447 0.34145 = 0.13351 0.07895 -0.02109 0.11901 AFIX 33 H44A 2 0.847848 1.030458 0.496868 11.00000 -1.50000 H44B 2 0.818692 1.068627 0.477329 11.00000 -1.50000 H44C 2 0.837217 1.023479 0.460847 11.00000 -1.50000 AFIX 0 C45 1 0.413848 1.141948 0.210675 11.00000 0.06650 0.05997 = 0.06201 0.00155 0.00440 0.01105 C46 1 0.394837 1.093554 0.210050 11.00000 0.06753 0.10538 = 0.03587 -0.02986 -0.00472 0.02175 C47 1 0.386071 1.067801 0.234740 11.00000 0.05968 0.06360 = 0.06194 0.00297 0.01555 0.00502 C48 1 0.393142 1.090048 0.263184 11.00000 0.06263 0.05319 = 0.06997 0.00600 0.01187 -0.00393 C49 1 0.407800 1.135981 0.266336 11.00000 0.06157 0.08789 = 0.05938 0.00422 -0.00821 0.02863 C50 1 0.418731 1.161135 0.239065 11.00000 0.07309 0.05702 = 0.05081 -0.01041 -0.00790 0.00780 AFIX 43 H50 2 0.429920 1.192841 0.241557 11.00000 -1.20000 AFIX 0 C51 1 0.416242 1.161444 0.297489 11.00000 0.05345 0.08407 = 0.05591 0.00292 0.00037 0.01841 AFIX 13 H51 2 0.394022 1.151091 0.309770 11.00000 -1.20000 AFIX 0 C52 1 0.458903 1.141428 0.314473 11.00000 0.10833 0.04785 = 0.04984 -0.02131 0.02648 0.00238 C53 1 0.458032 1.102624 0.334451 11.00000 0.08603 0.05789 = 0.05374 -0.01100 0.00861 -0.00828 C54 1 0.494327 1.085757 0.349864 11.00000 0.04300 0.06661 = 0.06112 -0.00901 -0.00926 0.00170 C55 1 0.530302 1.105652 0.344593 11.00000 0.05560 0.07738 = 0.05517 -0.00826 -0.02872 0.02049 C56 1 0.532761 1.142864 0.324138 11.00000 0.07477 0.06821 = 0.04401 -0.00195 0.00388 -0.00398 C57 1 0.496239 1.159721 0.309654 11.00000 0.07239 0.05126 = 0.07558 0.00077 -0.00199 0.01109 AFIX 43 H57 2 0.496910 1.185498 0.295508 11.00000 -1.20000 AFIX 0 C58 1 0.415045 1.216897 0.295938 11.00000 0.22376 0.04986 = 0.07589 -0.02122 0.00552 0.05271 AFIX 23 H58A 2 0.439601 1.229305 0.287326 11.00000 -1.20000 H58B 2 0.389994 1.227832 0.282800 11.00000 -1.20000 AFIX 0 C59 1 0.414627 1.235581 0.328231 11.00000 0.24729 0.07115 = 0.09207 -0.01957 0.00710 0.04635 AFIX 23 H59A 2 0.391315 1.220971 0.337352 11.00000 -1.20000 H59B 2 0.440639 1.226570 0.340921 11.00000 -1.20000 AFIX 0 C60 1 0.410225 1.288620 0.327219 11.00000 0.26794 0.09767 = 0.10687 -0.02246 0.00830 0.04651 AFIX 23 H60A 2 0.384444 1.297578 0.314227 11.00000 -1.20000 H60B 2 0.433757 1.303191 0.318347 11.00000 -1.20000 AFIX 0 C61 1 0.409076 1.307997 0.359821 11.00000 0.31115 0.14061 = 0.14060 -0.03135 0.02815 0.06396 AFIX 33 H61A 2 0.405896 1.343277 0.359200 11.00000 -1.50000 H61B 2 0.434872 1.299548 0.372479 11.00000 -1.50000 H61C 2 0.385730 1.293471 0.368485 11.00000 -1.50000 AFIX 0 C70 1 0.421825 1.218374 0.183850 11.00000 0.16041 0.08452 = 0.07643 0.01563 0.00730 -0.00452 AFIX 23 H70A 2 0.440900 1.231337 0.201086 11.00000 -1.20000 H70B 2 0.393346 1.227499 0.187065 11.00000 -1.20000 PART 1 AFIX 0 C71 1 0.432264 1.240866 0.153899 10.50000 0.17679 0.09350 = 0.09503 0.01374 0.00593 -0.00428 AFIX 23 H71A 2 0.429917 1.276572 0.154601 10.50000 -1.20000 H71B 2 0.460790 1.232351 0.150454 10.50000 -1.20000 AFIX 0 C73 1 0.401708 1.220507 0.128915 10.50000 0.18304 0.10750 = 0.10140 0.01760 0.00603 -0.00736 AFIX 23 H73A 2 0.410299 1.228328 0.108785 10.50000 -1.20000 H73B 2 0.400221 1.184858 0.130831 10.50000 -1.20000 AFIX 0 C74 1 0.360449 1.242612 0.131769 10.50000 0.19098 0.12242 = 0.12557 0.01707 0.00775 -0.00499 AFIX 33 H74A 2 0.339958 1.229998 0.115633 10.50000 -1.50000 H74B 2 0.362262 1.277871 0.129853 10.50000 -1.50000 H74C 2 0.352132 1.234428 0.151686 10.50000 -1.50000 PART 0 AFIX 0 C80 1 0.593347 0.559938 0.233954 11.00000 0.05709 0.08226 = 0.07528 -0.02796 -0.00982 0.02615 C81 1 0.612361 0.603097 0.236721 11.00000 0.06614 0.04640 = 0.09662 -0.01971 -0.00879 0.00744 C82 1 0.619953 0.623688 0.264791 11.00000 0.03872 0.04372 = 0.14995 -0.01153 -0.02300 -0.00238 C83 1 0.607960 0.603514 0.291454 11.00000 0.05389 0.06957 = 0.12152 0.03413 0.00508 -0.00445 C84 1 0.588515 0.556466 0.288320 11.00000 0.07126 0.07324 = 0.10877 0.00962 -0.00425 0.02118 C85 1 0.581985 0.536223 0.260140 11.00000 0.09146 0.06605 = 0.08287 -0.01331 -0.01432 0.02123 AFIX 43 H85 2 0.569409 0.505199 0.257895 11.00000 -1.20000 AFIX 0 C86 1 0.575974 0.534437 0.316600 11.00000 0.08419 0.03888 = 0.13300 0.00513 -0.02053 0.00872 AFIX 13 H86 2 0.596910 0.544529 0.333878 11.00000 -1.20000 AFIX 0 C87 1 0.532225 0.555293 0.323486 11.00000 0.06665 0.06049 = 0.09440 0.02318 0.00846 0.01022 C88 1 0.530804 0.596204 0.342260 11.00000 0.04981 0.04297 = 0.13858 0.00571 -0.00345 0.02336 C89 1 0.494422 0.614133 0.346737 11.00000 0.08106 0.04828 = 0.07715 -0.00609 -0.02451 -0.00483 C90 1 0.457589 0.598306 0.332033 11.00000 0.08430 0.05330 = 0.08759 -0.00459 -0.00759 -0.00260 C91 1 0.456834 0.557050 0.313597 11.00000 0.03797 0.08825 = 0.09259 0.02689 -0.00402 0.00044 C92 1 0.493062 0.537747 0.310051 11.00000 0.09660 0.07210 = 0.08720 0.01227 -0.03548 -0.01577 AFIX 43 H92 2 0.492966 0.509841 0.297491 11.00000 -1.20000 AFIX 0 C93 1 0.575883 0.480597 0.315853 11.00000 0.13455 0.06362 = 0.13428 0.02992 -0.01169 0.02832 AFIX 23 H93A 2 0.554127 0.469582 0.299738 11.00000 -1.20000 H93B 2 0.602767 0.469252 0.310339 11.00000 -1.20000 PART 1 AFIX 0 C94 1 0.569029 0.459053 0.343702 10.50000 0.19389 0.06196 = 0.24775 0.00498 0.01476 0.02514 AFIX 23 H94A 2 0.574110 0.423799 0.342587 10.50000 -1.20000 H94B 2 0.539760 0.463728 0.346806 10.50000 -1.20000 AFIX 0 C95 1 0.596783 0.480116 0.371133 10.50000 10.20000 AFIX 23 H95A 2 0.587239 0.469235 0.390407 10.50000 -1.20000 H95B 2 0.596120 0.515939 0.370521 10.50000 -1.20000 PART 2 AFIX 0 C96 1 0.577140 0.405047 0.349541 10.50000 10.20000 AFIX 23 H96A 2 0.561558 0.385542 0.333213 10.50000 -1.20000 H96B 2 0.568146 0.395494 0.369259 10.50000 -1.20000 PART 1 AFIX 0 C97 1 0.641047 0.461481 0.368947 10.50000 10.20000 AFIX 33 H97A 2 0.659773 0.473675 0.386297 10.50000 -1.50000 H97B 2 0.650255 0.472965 0.349942 10.50000 -1.50000 H97C 2 0.641141 0.426003 0.369219 10.50000 -1.50000 PART 0 AFIX 0 C98 1 0.425422 1.163449 0.183201 11.00000 0.08826 0.05498 = 0.05452 0.01064 0.00567 -0.00467 AFIX 13 H98 2 0.404310 1.152284 0.166330 11.00000 -1.20000 AFIX 0 C110 1 0.416027 0.537472 0.297562 11.00000 0.10195 0.08398 = 0.15783 -0.01135 -0.01838 -0.03843 AFIX 13 H110 2 0.393839 0.548463 0.309686 11.00000 -1.20000 AFIX 0 C111 1 0.417955 0.477890 0.300085 11.00000 0.11902 0.09815 = 0.16770 -0.01211 -0.01985 -0.03724 AFIX 23 H11C 2 0.435162 0.463991 0.285317 11.00000 -1.20000 H11D 2 0.429033 0.467370 0.320886 11.00000 -1.20000 AFIX 0 C112 1 0.370197 0.462533 0.291959 11.00000 0.13817 0.11480 = 0.17805 -0.00523 -0.01730 -0.03332 AFIX 23 H11E 2 0.352393 0.484043 0.302609 11.00000 -1.20000 H11F 2 0.361736 0.465388 0.269761 11.00000 -1.20000 AFIX 0 C113 1 0.365665 0.409753 0.302260 11.00000 0.14846 0.12086 = 0.18223 0.00464 -0.01142 -0.02974 AFIX 23 H11G 2 0.384720 0.388618 0.292501 11.00000 -1.20000 H11H 2 0.372740 0.407328 0.324618 11.00000 -1.20000 AFIX 0 C114 1 0.323710 0.394484 0.293687 11.00000 0.13657 0.13021 = 0.17965 0.02732 0.00538 -0.03634 AFIX 33 H11I 2 0.320522 0.360862 0.300076 11.00000 -1.50000 H11J 2 0.316959 0.396865 0.271533 11.00000 -1.50000 H11K 2 0.305057 0.415319 0.303611 11.00000 -1.50000 AFIX 0 C120 1 0.369101 0.897754 0.426586 11.00000 0.07909 0.06613 = 0.04084 0.03383 0.00416 0.00209 C121 1 0.406780 0.918323 0.423417 11.00000 0.09429 0.05559 = 0.04558 0.02410 0.01851 -0.00045 C122 1 0.407998 0.958904 0.408794 11.00000 0.02478 0.12731 = 0.09157 0.00542 0.01309 -0.01991 C123 1 0.371887 0.985563 0.393873 11.00000 0.07375 0.10520 = 0.04911 0.00248 0.00950 0.01669 C124 1 0.333679 0.962785 0.397882 11.00000 0.04475 0.11569 = 0.06976 0.00084 0.01022 0.02354 C125 1 0.333809 0.921081 0.414132 11.00000 0.09373 0.06639 = 0.06267 0.02611 0.02077 0.00715 AFIX 43 H125 2 0.307961 0.907196 0.417069 11.00000 -1.20000 AFIX 0 C126 1 0.295148 0.986650 0.380675 11.00000 0.05281 0.13157 = 0.06178 -0.00191 0.01530 0.00209 AFIX 13 H126 2 0.301376 1.021997 0.379470 11.00000 -1.20000 AFIX 0 C127 1 0.287907 0.968606 0.348786 11.00000 0.05542 0.10823 = 0.06205 0.01770 0.00312 0.02224 C128 1 0.304844 0.992004 0.325866 11.00000 0.06088 0.10501 = 0.06245 0.01734 -0.00558 0.01692 C129 1 0.301147 0.974418 0.296411 11.00000 0.06342 0.10516 = 0.06194 0.00361 -0.01128 0.01681 C130 1 0.277283 0.934290 0.288463 11.00000 0.06035 0.10656 = 0.05816 0.00404 -0.00460 0.02012 C131 1 0.255907 0.910101 0.310544 11.00000 0.05500 0.10893 = 0.06205 0.01056 0.00510 0.02096 C132 1 0.263013 0.928790 0.339741 11.00000 0.05148 0.11002 = 0.06143 0.01468 0.00633 0.02371 AFIX 43 H132 2 0.249761 0.913117 0.355003 11.00000 -1.20000 AFIX 0 C133 1 0.227666 0.865546 0.301978 11.00000 0.07027 0.12213 = 0.05963 -0.00170 -0.00431 0.00513 AFIX 13 H133 2 0.218132 0.868994 0.279721 11.00000 -1.20000 AFIX 0 C134 1 0.254238 0.821435 0.304811 11.00000 0.04052 0.09289 = 0.07764 0.01581 -0.00733 0.01715 C135 1 0.272890 0.803967 0.280173 11.00000 0.05170 0.11911 = 0.07412 -0.00924 0.00629 -0.00976 C136 1 0.294877 0.762613 0.283746 11.00000 0.08916 0.08600 = 0.07381 0.01645 0.01750 0.01162 C137 1 0.302368 0.739646 0.311752 11.00000 0.06311 0.09664 = 0.11322 0.02466 -0.01009 -0.00213 C138 1 0.284282 0.757189 0.337460 11.00000 0.06966 0.14081 = 0.04726 -0.01042 0.00308 -0.00609 C139 1 0.260207 0.796861 0.332233 11.00000 0.04538 0.10376 = 0.09482 -0.00568 0.00403 0.01939 AFIX 43 H139 2 0.246474 0.808646 0.348472 11.00000 -1.20000 AFIX 0 C140 1 0.293136 0.728737 0.367179 11.00000 0.06872 0.11789 = 0.07881 0.01285 0.00584 0.00676 AFIX 13 H140 2 0.300043 0.694601 0.362227 11.00000 -1.20000 AFIX 0 C141 1 0.333253 0.753362 0.385948 11.00000 0.03809 0.13444 = 0.09882 0.04298 0.00084 -0.02244 C142 1 0.372677 0.733313 0.381155 11.00000 0.07717 0.09412 = 0.06917 -0.02016 0.01538 -0.00777 C143 1 0.407150 0.750555 0.396325 11.00000 0.02957 0.09131 = 0.09631 -0.00632 0.00253 -0.00554 C144 1 0.407660 0.788426 0.416358 11.00000 0.05720 0.08311 = 0.06500 0.00882 0.01464 0.00893 C145 1 0.368904 0.807864 0.423099 11.00000 0.09539 0.06231 = 0.05939 0.02071 0.00870 -0.00414 C146 1 0.332225 0.788515 0.407531 11.00000 0.09461 0.09285 = 0.06472 -0.00383 0.01376 -0.00800 AFIX 43 H146 2 0.306320 0.800163 0.412150 11.00000 -1.20000 AFIX 0 C147 1 0.366946 0.851128 0.443553 11.00000 0.05156 0.12821 = 0.06856 -0.01166 0.00538 -0.00886 AFIX 13 H147 2 0.392697 0.849851 0.458345 11.00000 -1.20000 AFIX 0 C148 1 0.257238 0.982260 0.397470 11.00000 0.13269 0.13299 = 0.11757 0.01561 0.00811 0.02675 AFIX 23 H14A 2 0.250060 0.947545 0.398663 11.00000 -1.20000 H14B 2 0.233818 0.998614 0.385209 11.00000 -1.20000 AFIX 0 C149 1 0.261644 1.003291 0.429620 11.00000 0.14542 0.14548 = 0.13572 0.01820 0.00688 0.01972 AFIX 23 H14C 2 0.234557 1.001550 0.437472 11.00000 -1.20000 H14D 2 0.281324 0.983115 0.443010 11.00000 -1.20000 PART 1 AFIX 0 C150 1 0.276588 1.055469 0.431363 10.50000 0.15958 0.15455 = 0.14874 0.02024 0.00833 0.01855 AFIX 23 H15A 2 0.259528 1.075263 0.415952 10.50000 -1.20000 H15B 2 0.305609 1.056993 0.427033 10.50000 -1.20000 AFIX 0 C151 1 0.273357 1.075589 0.463450 10.50000 0.17379 0.15963 = 0.14114 0.02336 0.02538 0.00693 AFIX 33 H15C 2 0.282816 1.109289 0.464594 10.50000 -1.50000 H15D 2 0.290633 1.056180 0.478583 10.50000 -1.50000 H15E 2 0.244565 1.074100 0.467589 10.50000 -1.50000 PART 2 AFIX 0 C152 1 0.245594 1.096280 0.422422 10.50000 0.18276 0.15779 = 0.16578 0.01825 -0.01136 0.01257 AFIX 33 H15F 2 0.259830 1.127559 0.424572 10.50000 -1.50000 H15G 2 0.223748 1.095459 0.435754 10.50000 -1.50000 H15H 2 0.233394 1.091903 0.401228 10.50000 -1.50000 PART 1 AFIX 0 C160 1 0.188275 0.866674 0.317678 10.50000 0.06546 0.28524 = 0.09320 -0.01681 0.01141 -0.02067 AFIX 23 H16A 2 0.194985 0.861248 0.339854 10.50000 -1.20000 H16B 2 0.174232 0.898352 0.314412 10.50000 -1.20000 AFIX 0 C161 1 0.160629 0.825896 0.303177 10.50000 0.06404 0.29714 = 0.09428 -0.01040 0.00347 -0.01797 AFIX 23 H16C 2 0.142993 0.812450 0.317807 10.50000 -1.20000 H16D 2 0.177291 0.799471 0.295760 10.50000 -1.20000 AFIX 0 C162 1 0.134240 0.851854 0.276295 10.50000 0.06355 0.30064 = 0.09549 -0.00492 0.00308 -0.01485 AFIX 23 H16E 2 0.120706 0.881108 0.283372 10.50000 -1.20000 H16F 2 0.151337 0.861190 0.260242 10.50000 -1.20000 AFIX 0 C163 1 0.102265 0.813282 0.264695 10.50000 0.07417 0.29800 = 0.09197 -0.00961 0.00200 -0.01549 AFIX 33 H16G 2 0.083894 0.826221 0.247385 10.50000 -1.50000 H16H 2 0.086000 0.804461 0.281063 10.50000 -1.50000 H16I 2 0.116482 0.784533 0.258229 10.50000 -1.50000 PART 2 AFIX 0 C164 1 0.148324 0.834927 0.277866 10.50000 0.06955 0.30110 = 0.09681 -0.00527 0.00387 -0.01539 AFIX 23 H16J 2 0.147343 0.801458 0.269801 10.50000 -1.20000 H16K 2 0.169058 0.853109 0.267857 10.50000 -1.20000 AFIX 0 C165 1 0.106247 0.858426 0.269848 10.50000 0.07959 0.30359 = 0.09857 -0.00242 0.00019 -0.01263 AFIX 33 H16L 2 0.099036 0.858543 0.247680 10.50000 -1.50000 H16M 2 0.107148 0.891787 0.277441 10.50000 -1.50000 H16N 2 0.085440 0.840092 0.279254 10.50000 -1.50000 PART 1 AFIX 0 C170 1 0.257096 0.728233 0.384953 10.50000 0.06135 0.18484 = 0.11554 0.03376 0.02970 -0.02603 AFIX 23 H17A 2 0.233414 0.713917 0.371827 10.50000 -1.20000 H17B 2 0.249804 0.762284 0.388799 10.50000 -1.20000 AFIX 0 C171 1 0.261266 0.701527 0.415486 10.50000 0.08719 0.20495 = 0.11855 0.02889 -0.00379 -0.03061 AFIX 23 H17C 2 0.280691 0.718641 0.430833 10.50000 -1.20000 H17D 2 0.234145 0.698831 0.423207 10.50000 -1.20000 AFIX 0 C172 1 0.277701 0.652082 0.408702 10.50000 0.12731 0.26557 = 0.15425 0.03064 0.00380 -0.02780 AFIX 23 H17E 2 0.291718 0.637012 0.427496 10.50000 -1.20000 H17F 2 0.297623 0.654503 0.393610 10.50000 -1.20000 AFIX 0 C173 1 0.240354 0.622552 0.396024 10.50000 0.14428 0.23616 = 0.23239 0.01371 0.02724 -0.07341 AFIX 33 H17G 2 0.249159 0.589844 0.391155 10.50000 -1.50000 H17H 2 0.226811 0.638058 0.377510 10.50000 -1.50000 H17I 2 0.220941 0.620659 0.411208 10.50000 -1.50000 PART 2 AFIX 0 C174 1 0.223239 0.697594 0.366761 10.50000 0.10003 0.25436 = 0.16203 0.03522 0.01435 -0.02107 AFIX 23 H17J 2 0.233578 0.664960 0.362376 10.50000 -1.20000 H17K 2 0.212486 0.713569 0.347363 10.50000 -1.20000 AFIX 0 C175 1 0.189891 0.694963 0.388695 10.50000 0.16975 0.28590 = 0.22240 0.03029 0.00888 -0.01552 AFIX 23 H17L 2 0.189443 0.724921 0.400934 10.50000 -1.20000 H17M 2 0.162128 0.689472 0.377451 10.50000 -1.20000 AFIX 0 C176 1 0.204099 0.651309 0.408809 10.50000 0.23181 0.35022 = 0.26402 0.02908 0.04253 -0.02532 AFIX 33 H17N 2 0.184822 0.646172 0.423825 10.50000 -1.50000 H17O 2 0.231792 0.657531 0.419373 10.50000 -1.50000 H17P 2 0.204750 0.622368 0.396064 10.50000 -1.50000 PART 0 AFIX 0 C180 1 0.331464 0.845080 0.462500 11.00000 0.10969 0.15922 = 0.13216 0.00803 0.05917 -0.01859 AFIX 23 H18A 2 0.305814 0.842057 0.448137 11.00000 -1.20000 H18B 2 0.329245 0.875601 0.473917 11.00000 -1.20000 PART 2 AFIX 0 C181 1 0.332315 0.883640 0.487353 10.50000 0.11367 0.16838 = 0.14050 0.00541 0.05666 -0.01731 AFIX 23 H18C 2 0.327704 0.915672 0.477478 10.50000 -1.20000 H18D 2 0.360218 0.884026 0.499032 10.50000 -1.20000 AFIX 0 C182 1 0.300401 0.876797 0.509801 10.50000 0.11788 0.17829 = 0.14914 0.00473 0.05404 -0.01771 AFIX 23 H18E 2 0.305661 0.900820 0.526433 10.50000 -1.20000 H18F 2 0.303679 0.844104 0.518951 10.50000 -1.20000 PART 1 AFIX 0 C183 1 0.331719 0.803697 0.485264 10.50000 0.11750 0.15437 = 0.13359 0.01677 0.06312 -0.01931 AFIX 23 H18G 2 0.358841 0.803658 0.498057 10.50000 -1.20000 H18H 2 0.329487 0.772889 0.473742 10.50000 -1.20000 AFIX 0 C184 1 0.297889 0.804248 0.506458 10.50000 0.13145 0.15639 = 0.13954 0.02224 0.06467 -0.01791 AFIX 23 H18I 2 0.270269 0.800403 0.494657 10.50000 -1.20000 H18J 2 0.298480 0.835016 0.517981 10.50000 -1.20000 AFIX 0 C185 1 0.307901 0.760649 0.528413 10.50000 0.16188 0.16461 = 0.16223 0.02363 0.06775 -0.01353 AFIX 33 H18K 2 0.287128 0.758700 0.542584 10.50000 -1.50000 H18L 2 0.335283 0.765157 0.539907 10.50000 -1.50000 H18M 2 0.307596 0.730637 0.516573 10.50000 -1.50000 PART 0 AFIX 0 C186 1 0.255885 0.882735 0.494248 10.50000 0.13514 0.20119 = 0.16834 -0.00309 0.05010 -0.02258 AFIX 33 H18N 2 0.236564 0.877924 0.509271 10.50000 -1.50000 H18O 2 0.250417 0.858713 0.477949 10.50000 -1.50000 H18P 2 0.252301 0.915353 0.485610 10.50000 -1.50000 AFIX 0 C200 1 0.441416 0.893938 0.143694 10.50000 0.03029 0.09724 = 0.06112 0.00400 0.01829 0.02060 C201 1 0.409392 0.860640 0.129382 10.50000 0.07849 C205 1 0.415495 0.955220 0.517885 11.00000 0.20227 PART 2 C71' 1 0.432264 1.240866 0.153899 10.50000 0.17679 0.09350 = 0.09503 0.01374 0.00593 -0.00428 AFIX 23 H71C 2 0.460607 1.230792 0.150930 10.50000 -1.20000 H71D 2 0.413288 1.226884 0.136954 10.50000 -1.20000 AFIX 0 C73' 1 0.429862 1.295827 0.151321 10.50000 10.20000 AFIX 23 H73C 2 0.449261 1.310879 0.167604 10.50000 -1.20000 H73D 2 0.401580 1.306955 0.153637 10.50000 -1.20000 AFIX 0 C74' 1 0.441366 1.310974 0.119447 10.50000 10.20000 AFIX 33 H74D 2 0.439859 1.346285 0.117449 10.50000 -1.50000 H74E 2 0.421977 1.296030 0.103464 10.50000 -1.50000 H74F 2 0.469486 1.300119 0.117413 10.50000 -1.50000 AFIX 0 C94' 1 0.569029 0.459053 0.343702 10.50000 0.19389 0.06196 = 0.24775 0.00498 0.01476 0.02514 AFIX 23 H94C 2 0.539808 0.465124 0.346421 10.50000 -1.20000 H94D 2 0.586067 0.476967 0.360087 10.50000 -1.20000 AFIX 0 C96' 1 0.624320 0.396216 0.350103 10.50000 10.20000 AFIX 33 H96C 2 0.630284 0.361692 0.353303 10.50000 -1.50000 H96D 2 0.639394 0.414958 0.366706 10.50000 -1.50000 H96E 2 0.632997 0.406435 0.330655 10.50000 -1.50000 PART 0 AFIX 0 O1S 6 0.707501 0.917912 0.272797 10.50000 0.15174 PART 2 O6X 6 0.804484 0.710088 0.234930 10.25000 0.11900 O11X 6 0.624038 0.852897 0.173719 10.50000 0.19482 O12X 6 0.207243 1.031802 0.140482 10.25000 0.06798 O16X 6 1.010304 0.808037 0.218558 10.25000 0.22276 PART 0 O26X 6 0.684684 0.748329 0.658673 10.25000 0.21217 PART 2 C15X 1 0.276588 1.055469 0.431363 10.50000 0.15958 0.15455 = 0.14874 0.02024 0.00833 0.01855 AFIX 23 H15I 2 0.298983 1.058333 0.418275 10.50000 -1.20000 H15J 2 0.289103 1.061560 0.452559 10.50000 -1.20000 AFIX 0 C16X 1 0.160486 0.833653 0.308522 10.50000 0.08967 AFIX 23 H16O 2 0.136012 0.838459 0.319363 10.50000 -1.20000 H16P 2 0.171997 0.801243 0.314077 10.50000 -1.20000 AFIX 0 C17X 1 0.257096 0.728233 0.384953 10.50000 0.06135 0.18484 = 0.11554 0.03376 0.02970 -0.02603 AFIX 23 H17Q 2 0.247056 0.761601 0.387611 10.50000 -1.20000 H17R 2 0.265078 0.713875 0.405331 10.50000 -1.20000 AFIX 0 C16Y 1 0.188275 0.866674 0.317678 10.50000 0.06546 0.28524 = 0.09320 -0.01681 0.01141 -0.02067 AFIX 23 H16Q 2 0.196204 0.862746 0.339869 10.50000 -1.20000 H16R 2 0.175382 0.898992 0.314365 10.50000 -1.20000 AFIX 0 HKLF 4 REM p41 in C2/c REM R1 = 0.1095 for 10060 Fo > 4sig(Fo) and 0.1528 for all 15666 data REM 2177 parameters refined using 401 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.368, deepest hole -0.933, 1-sigma level 0.157 Q1 1 0.3023 0.7248 0.2287 11.00000 0.05 1.37 Q2 1 0.4973 0.6506 0.2327 11.00000 0.05 1.19 Q3 1 0.5045 0.4066 0.2309 11.00000 0.05 1.11 Q4 1 0.3494 1.0171 0.2750 11.00000 0.05 1.10 Q5 1 0.6470 1.0132 0.3089 11.00000 0.05 0.99 Q6 1 0.1861 1.0007 0.2778 11.00000 0.05 0.99 Q7 1 0.4110 1.1247 0.4074 11.00000 0.05 0.90 Q8 1 0.6015 0.9758 0.5275 11.00000 0.05 0.88 Q9 1 0.1722 0.8655 0.4411 11.00000 0.05 0.87 Q10 1 0.7389 0.6574 0.2930 11.00000 0.05 0.85 Q11 1 0.7917 0.7738 0.3013 11.00000 0.05 0.85 Q12 1 0.6343 0.8583 0.6127 11.00000 0.05 0.84 Q13 1 0.4799 1.1868 0.3997 11.00000 0.05 0.82 Q14 1 0.4414 0.9760 0.3141 11.00000 0.05 0.80 Q15 1 0.4418 1.1798 0.4006 11.00000 0.05 0.79 Q16 1 0.7129 0.6414 0.3132 11.00000 0.05 0.78 Q17 1 0.6383 0.8620 0.1835 11.00000 0.05 0.77 Q18 1 0.5574 1.1358 0.4251 11.00000 0.05 0.74 Q19 1 0.7663 0.6610 0.2731 11.00000 0.05 0.74 Q20 1 0.5180 0.9129 0.5018 11.00000 0.05 0.74 Q21 1 0.6001 0.6442 0.4766 11.00000 0.05 0.73 Q22 1 0.4338 1.0263 0.3621 11.00000 0.05 0.70 Q23 1 0.7097 0.8450 0.6272 11.00000 0.05 0.69 Q24 1 0.2103 1.0578 0.2933 11.00000 0.05 0.67 Q25 1 0.1966 0.8440 0.4164 11.00000 0.05 0.66 Q26 1 0.4029 0.8290 0.1393 11.00000 0.05 0.66 Q27 1 0.4919 0.8665 0.4988 11.00000 0.05 0.64 Q28 1 0.4786 0.7233 0.4580 11.00000 0.05 0.64 Q29 1 0.7022 0.6233 0.3398 11.00000 0.05 0.64 Q30 1 0.6412 0.9044 0.2791 11.00000 0.05 0.64 Q31 1 0.5788 0.7414 0.3034 11.00000 0.05 0.64 Q32 1 0.5694 0.9689 0.2995 11.00000 0.05 0.63 Q33 1 0.5464 1.0231 0.3756 11.00000 0.05 0.63 Q34 1 0.4358 0.6554 0.3770 11.00000 0.05 0.63 Q35 1 0.4793 0.4577 0.3834 11.00000 0.05 0.63 Q36 1 0.4901 0.9253 0.4148 11.00000 0.05 0.60 Q37 1 0.4845 1.0669 0.4637 11.00000 0.05 0.60 Q38 1 0.4870 0.8440 0.4678 11.00000 0.05 0.59 Q39 1 0.4978 0.5236 0.4025 11.00000 0.05 0.58 Q40 1 0.2355 0.8758 0.4107 11.00000 0.05 0.58 Q41 1 0.4577 0.6947 0.2225 11.00000 0.05 0.57 Q42 1 0.8105 0.7055 0.2165 11.00000 0.05 0.57 Q43 1 0.3820 0.6738 0.4943 11.00000 0.05 0.56 Q44 1 0.5734 0.6808 0.4983 11.00000 0.05 0.56 Q45 1 0.3736 0.8795 0.1187 11.00000 0.05 0.56 Q46 1 0.5711 0.7397 0.2693 11.00000 0.05 0.55 Q47 1 0.4093 0.4591 0.3269 11.00000 0.05 0.55 Q48 1 0.5381 0.6267 0.4214 11.00000 0.05 0.55 Q49 1 0.5388 0.6432 0.4121 11.00000 0.05 0.54 Q50 1 0.4920 1.0409 0.2295 11.00000 0.05 0.53 Q51 1 1.0057 0.7879 0.2354 11.00000 0.05 0.52 Q52 1 0.5905 0.5775 0.2901 11.00000 0.05 0.52 Q53 1 0.5902 0.8176 0.1659 11.00000 0.05 0.51 Q54 1 0.6765 0.5921 0.3842 11.00000 0.05 0.51 Q55 1 0.5516 0.6738 0.4789 11.00000 0.05 0.51 Q56 1 0.5112 1.2373 0.0885 11.00000 0.05 0.51 Q57 1 0.3903 1.2771 0.1033 11.00000 0.05 0.51 Q58 1 0.3779 0.8582 0.1598 11.00000 0.05 0.51 Q59 1 0.3660 0.5572 0.3784 11.00000 0.05 0.51 Q60 1 0.1385 0.8237 0.2633 11.00000 0.05 0.51 Q61 1 0.3466 0.6827 0.4790 11.00000 0.05 0.50 Q62 1 0.4603 0.6382 0.4504 11.00000 0.05 0.49 Q63 1 0.1767 1.0169 0.3390 11.00000 0.05 0.49 Q64 1 0.4852 0.5970 0.4342 11.00000 0.05 0.48 Q65 1 0.2024 1.0199 0.1539 11.00000 0.05 0.48 Q66 1 0.4895 0.7478 0.4270 11.00000 0.05 0.48 Q67 1 0.6277 1.0015 0.5165 11.00000 0.05 0.48 Q68 1 0.5560 0.7440 0.3269 11.00000 0.05 0.48 Q69 1 0.3664 1.0617 0.2854 11.00000 0.05 0.48 Q70 1 0.4947 0.8797 0.3741 11.00000 0.05 0.48 Q71 1 0.5004 0.8766 0.5288 11.00000 0.05 0.47 Q72 1 0.4936 1.3567 0.0615 11.00000 0.05 0.47 Q73 1 0.3493 0.5936 0.3920 11.00000 0.05 0.47 Q74 1 0.4155 0.6803 0.4624 11.00000 0.05 0.47 Q75 1 0.3372 0.5853 0.3880 11.00000 0.05 0.47 Q76 1 0.4734 1.0056 0.2015 11.00000 0.05 0.46 Q77 1 0.2085 1.0669 0.3235 11.00000 0.05 0.46 Q78 1 0.6596 0.9932 0.3545 11.00000 0.05 0.45 Q79 1 0.7375 0.8248 0.6656 11.00000 0.05 0.45 Q80 1 0.4369 0.9413 0.2751 11.00000 0.05 0.45 Q81 1 0.6530 0.5334 0.4291 11.00000 0.05 0.45 Q82 1 0.4107 1.1266 0.2099 11.00000 0.05 0.44 Q83 1 0.3182 0.5602 0.3731 11.00000 0.05 0.44 Q84 1 0.2011 0.8736 0.3240 11.00000 0.05 0.44 Q85 1 0.8095 0.6674 0.2491 11.00000 0.05 0.43 Q86 1 0.3106 1.0205 0.2744 11.00000 0.05 0.43 Q87 1 0.4178 0.5208 0.2974 11.00000 0.05 0.43 Q88 1 0.4613 0.5992 0.4710 11.00000 0.05 0.43 Q89 1 0.5071 0.5832 0.4781 11.00000 0.05 0.42 Q90 1 0.5072 0.3369 0.1993 11.00000 0.05 0.42 Q91 1 0.4088 0.4887 0.2971 11.00000 0.05 0.42 Q92 1 0.5807 0.5552 0.2744 11.00000 0.05 0.42 Q93 1 0.7394 0.6768 0.4973 11.00000 0.05 0.42 Q94 1 0.4909 0.7870 0.3871 11.00000 0.05 0.42 Q95 1 0.4188 1.1459 0.2553 11.00000 0.05 0.42 Q96 1 0.8081 0.7338 0.2436 11.00000 0.05 0.42 Q97 1 0.3226 0.9995 0.2832 11.00000 0.05 0.41 Q98 1 0.5695 0.7779 0.3126 11.00000 0.05 0.41 Q99 1 0.4364 0.7278 0.3128 11.00000 0.05 0.41 Q100 1 0.7223 0.8848 0.3118 11.00000 0.05 0.41 ; _shelx_res_checksum 37931 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.61494(12) 0.71389(13) 0.30483(7) 0.0927(11) Uani 0.5 1 d . U P A 2 Cd2 Cd 0.69587(5) 0.97549(6) 0.27555(3) 0.0829(6) Uani 1 1 d . . . . . Ga1 Ga 0.55140(6) 1.03585(7) 0.38743(5) 0.0678(7) Uani 1 1 d . . . . . Ga2 Ga 0.48991(6) 0.93976(8) 0.42057(4) 0.0675(7) Uani 1 1 d . . . . . Ga3 Ga 0.43468(6) 1.03485(7) 0.37311(5) 0.0678(7) Uani 1 1 d . . . . . Ga4 Ga 0.48843(7) 0.77003(9) 0.41548(5) 0.0842(8) Uani 1 1 d . . . . . Ga5 Ga 0.43447(7) 0.67703(9) 0.36302(6) 0.0856(8) Uani 1 1 d . . . . . Ga6 Ga 0.54921(7) 0.67246(9) 0.38009(6) 0.0948(9) Uani 1 1 d . . . . . Ga7 Ga 0.70541(8) 0.78974(9) 0.27668(5) 0.0874(8) Uani 1 1 d . . . . . Ga8 Ga 0.6468(3) 0.6875(3) 0.31021(16) 0.142(2) Uani 0.5 1 d . U P A 1 Ga9 Ga 0.65450(8) 0.68802(9) 0.22902(6) 0.0940(8) Uani 1 1 d . . . . . O1 O 0.6071(4) 1.0251(4) 0.4060(3) 0.073(4) Uani 1 1 d . . . . . O2 O 0.5360(4) 0.9816(4) 0.4120(3) 0.073(3) Uani 1 1 d . . . . . O3 O 0.5320(4) 0.8953(4) 0.4413(2) 0.064(3) Uani 1 1 d . . . . . O4 O 0.5308(4) 0.8094(4) 0.4399(2) 0.069(3) Uani 1 1 d . . . . . O5 O 0.5338(4) 0.7311(4) 0.4027(3) 0.086(4) Uani 1 1 d . . . . . O6 O 0.6054(4) 0.6926(5) 0.3904(3) 0.076(4) Uani 1 1 d . . . . . O7 O 0.6553(4) 0.7022(5) 0.3534(3) 0.092(4) Uani 1 1 d . . . . . O8 O 0.6766(5) 0.7492(6) 0.3051(3) 0.105(5) Uani 1 1 d . . . . . O9 O 0.7220(4) 0.8324(5) 0.3104(3) 0.082(4) Uani 1 1 d . . . . . O10 O 0.7239(3) 0.9233(5) 0.3170(3) 0.084(4) Uani 1 1 d . . . . . O11 O 0.6835(4) 1.0084(5) 0.3214(3) 0.091(4) Uani 1 1 d . . . . . O12 O 0.6660(4) 1.0403(5) 0.3752(3) 0.075(4) Uani 1 1 d . . . . . O13 O 0.3861(4) 1.0673(4) 0.1817(3) 0.078(4) Uani 1 1 d . . . . . O14 O 0.3720(4) 1.0215(5) 0.2321(3) 0.074(3) Uani 1 1 d . . . . . O15 O 0.3816(4) 1.0640(4) 0.2870(3) 0.074(3) Uani 1 1 d . . . . . O16 O 0.4223(4) 1.0808(4) 0.3402(2) 0.065(3) Uani 1 1 d . . . . . O17 O 0.4935(3) 1.0468(4) 0.3697(3) 0.067(3) Uani 1 1 d . . . . . O18 O 0.5661(4) 1.0854(4) 0.3610(3) 0.071(3) Uani 1 1 d . . . . . O19 O 0.6251(4) 0.6283(5) 0.2128(3) 0.080(4) Uani 1 1 d . . . . . O20 O 0.6383(4) 0.6701(5) 0.2680(3) 0.090(4) Uani 1 1 d . . . . . O21 O 0.6159(4) 0.6294(5) 0.3181(3) 0.089(4) Uani 1 1 d . . . . . O22 O 0.5655(4) 0.6193(4) 0.3566(3) 0.084(4) Uani 1 1 d . . . . . O23 O 0.4923(4) 0.6547(5) 0.3658(3) 0.085(4) Uani 1 1 d . . . . . O24 O 0.4211(4) 0.6225(5) 0.3356(3) 0.080(4) Uani 1 1 d . . . . . O25 O 0.4449(4) 0.8970(5) 0.4332(2) 0.069(3) Uani 1 1 d . . . . . O26 O 0.4459(4) 0.9836(4) 0.4049(3) 0.075(4) Uani 1 1 d . . . . . O27 O 0.3779(3) 1.0254(5) 0.3777(3) 0.070(3) Uani 1 1 d . . . . . O28 O 0.3278(4) 1.0343(5) 0.3307(3) 0.085(4) Uani 1 1 d . . . . . O29 O 0.3227(5) 0.9984(5) 0.2734(3) 0.102(5) Uani 1 1 d . . . . . O30 O 0.2739(4) 0.9197(5) 0.2577(3) 0.083(4) Uani 1 1 d . . . . . O31 O 0.2680(4) 0.8266(5) 0.2519(3) 0.087(4) Uani 1 1 d . . . . . O32 O 0.3118(4) 0.7441(5) 0.2583(3) 0.086(4) Uani 1 1 d . . . . . O33 O 0.3286(4) 0.6986(5) 0.3123(3) 0.090(4) Uani 1 1 d . . . . . O34 O 0.3769(3) 0.6976(5) 0.3600(3) 0.087(4) Uani 1 1 d . . . . . O35 O 0.4447(4) 0.7305(5) 0.3922(3) 0.086(4) Uani 1 1 d . . . . . O36 O 0.4440(4) 0.8073(5) 0.4296(3) 0.073(4) Uani 1 1 d . . . . . O37 O 0.5427(4) 1.0824(5) 0.4212(3) 0.099(4) Uani 1 1 d . . . . . O38 O 0.5553(4) 0.9848(5) 0.3533(3) 0.096(4) Uani 1 1 d . . . . . O39 O 0.4900(4) 0.9724(4) 0.4605(3) 0.081(4) Uani 1 1 d . . . . . O40 O 0.4872(4) 0.9097(5) 0.3817(3) 0.084(4) Uani 1 1 d . . . . . O41 O 0.4378(4) 1.0867(5) 0.4054(3) 0.088(4) Uani 1 1 d . . . . . O42 O 0.4359(4) 0.9767(5) 0.3433(4) 0.106(5) Uani 1 1 d . . . . . O43 O 0.4877(3) 0.7290(4) 0.4481(3) 0.075(4) Uani 1 1 d . . . . . O44 O 0.4887(4) 0.8137(5) 0.3802(3) 0.093(4) Uani 1 1 d . . . . . O45 O 0.4257(4) 0.6336(5) 0.3962(3) 0.100(4) Uani 1 1 d . . . . . O46 O 0.4452(4) 0.7200(5) 0.3294(3) 0.109(5) Uani 1 1 d . . . . . O47 O 0.5492(4) 0.6366(4) 0.4127(4) 0.099(5) Uani 1 1 d . . . . . O48 O 0.5485(5) 0.7148(5) 0.3385(4) 0.126(6) Uani 1 1 d D . . . . O49 O 0.6520(5) 0.8222(6) 0.2649(3) 0.115(5) Uani 1 1 d . . . . . O50 O 0.7561(5) 0.7488(6) 0.2863(4) 0.122(5) Uani 1 1 d . . . . . O51 O 0.6876(3) 0.6623(4) 0.3169(2) 0.057(3) Uani 1 1 d . . . . . O53 O 0.6062(4) 0.7291(5) 0.2195(3) 0.104(5) Uani 1 1 d . . . . . O54 O 0.7023(4) 0.6484(5) 0.2378(3) 0.099(4) Uani 1 1 d . . . . . O55 O 0.582(2) 0.770(2) 0.2655(15) 0.13(2) Uiso 0.25 1 d . . P A 2 O56 O 0.5787(12) 0.7824(16) 0.3228(10) 0.013(12) Uiso 0.15 1 d D . P A 2 O57 O 0.5114(10) 0.7785(13) 0.3322(8) 0.142(13) Uani 0.5 1 d D . P A . O58 O 0.7620(6) 0.9965(7) 0.2868(5) 0.152(5) Uani 1 1 d D U . . . O59 O 0.7276(6) 1.0599(7) 0.2721(5) 0.153(6) Uani 1 1 d D U . . . O60 O 0.7947(7) 1.0657(7) 0.2913(5) 0.179(7) Uani 1 1 d D U . . . O61 O 0.6440(5) 0.9191(6) 0.2753(4) 0.039(4) Uani 0.5 1 d D U P . . O62 O 0.6039(7) 0.9577(7) 0.3072(5) 0.066(6) Uani 0.5 1 d D U P . . O63 O 0.6004(8) 0.8791(8) 0.3013(5) 0.085(7) Uani 0.5 1 d D U P . . O64 O 0.4189(13) 0.9563(15) 0.2869(10) 0.173(15) Uiso 0.5 1 d . . P . . O100 O 0.3721(9) 0.8679(10) 0.1266(7) 0.103(9) Uani 0.5 1 d . . P . . O101 O 0.4810(12) 0.6305(13) 0.4419(9) 0.058(10) Uiso 0.25 1 d D U P . . O102 O 0.4473(13) 0.5668(15) 0.4604(10) 0.076(11) Uani 0.25 1 d D U P . . O103 O 0.4994(14) 0.5993(19) 0.4881(10) 0.095(12) Uani 0.25 1 d D U P . . O104 O 0.3758(14) 0.6759(16) 0.4602(10) 0.177(16) Uiso 0.5 1 d . . P . . O105 O 0.4754(16) 0.5076(17) 0.3954(11) 0.21(2) Uani 0.5 1 d . . P . . O106 O 0.5876(19) 0.671(2) 0.4919(13) 0.112(19) Uiso 0.25 1 d . . P . . O107 O 0.6499(17) 0.574(2) 0.4017(12) 0.23(2) Uiso 0.5 1 d . . P . . O108 O 0.5000 0.4238(14) 0.2500 0.094(12) Uiso 0.5 2 d S . P . . O109 O 0.7824(14) 0.6795(16) 0.2551(10) 0.172(15) Uiso 0.5 1 d . . P B 3 O112 O 1.0000 0.7790(16) 0.2500 0.121(15) Uiso 0.5 2 d S . P C 1 O114 O 0.6287(14) 0.8414(15) 0.2023(11) 0.168(15) Uiso 0.5 1 d . . P D 1 O115 O 0.5000 0.644(3) 0.2500 0.28(4) Uiso 0.5 2 d S . P . . O116 O 0.3602(9) 0.5744(10) 0.3859(6) 0.097(8) Uiso 0.5 1 d . . P E 2 O117 O 0.3301(11) 0.5576(13) 0.3750(8) 0.127(11) Uiso 0.5 1 d . . P F 1 O118 O 0.4870(17) 0.7729(11) 0.5030(6) 0.20(2) Uani 0.5 1 d . . P . . O119 O 0.5170(9) 0.8986(11) 0.5216(7) 0.084(8) Uiso 0.5 1 d . . P G 1 O120 O 0.4924(8) 0.8985(8) 0.5022(6) 0.074(7) Uiso 0.5 1 d . . P H 2 O121 O 0.6221(14) 0.9932(16) 0.5213(11) 0.053(13) Uiso 0.25 1 d . . P . . O122 O 0.365(3) 0.871(4) 0.350(3) 0.200 Uiso 0.25 1 d . U P . . O123 O 0.3972(10) 0.9866(13) 0.4962(8) 0.110(11) Uani 0.5 1 d . . P . . O124 O 0.2274(8) 0.8506(9) 0.4059(6) 0.072(7) Uiso 0.5 1 d . . P I 1 O125 O 0.4612(7) 1.0655(9) 0.4651(5) 0.080(7) Uiso 0.5 1 d . . P . . O126 O 0.4718(8) 1.1399(9) 0.4671(5) 0.081(8) Uani 0.5 1 d . . P . . O127 O 0.1962(11) 1.0218(13) 0.2867(8) 0.135(12) Uiso 0.5 1 d . . P J 1 O128 O 0.3044(13) 1.1215(13) 0.2985(11) 0.182(18) Uani 0.5 1 d . . P . . O129 O 0.2229(19) 1.042(3) 0.1329(17) 0.29(4) Uani 0.5 1 d . . P K 1 O130 O 0.4908(17) 1.0259(19) 0.2159(12) 0.23(2) Uiso 0.5 1 d . . P . . O131 O 0.5000 1.0638(11) 0.2500 0.164(10) Uiso 1 2 d S . P . . O133 O 0.509(2) 0.372(3) 0.2038(16) 0.14(2) Uiso 0.25 1 d . . P . . O134 O 0.596(2) 1.140(2) 0.4291(16) 0.14(2) Uiso 0.25 1 d . . P . . O135 O 0.706(3) 0.805(3) 0.6379(19) 0.17(3) Uiso 0.25 1 d . . P . . O150 O 0.1891(14) 1.0288(15) 0.3176(11) 0.177(16) Uiso 0.5 1 d . . P L 2 O151 O 0.2108(11) 0.8591(12) 0.4189(8) 0.119(12) Uiso 0.5 1 d . . P M 2 O203 O 0.8003(14) 0.6834(18) 0.2237(11) 0.162(16) Uiso 0.5 1 d . . P N 1 O204 O 0.7984(13) 0.6601(15) 0.1948(10) 0.162(15) Uiso 0.5 1 d . . P O 4 N1 N 0.4755(11) 0.5993(12) 0.4627(9) 0.075(9) Uani 0.25 1 d D U P . . N2 N 0.7613(7) 1.0412(8) 0.2832(6) 0.153(5) Uani 1 1 d D U . . . N3 N 0.6176(8) 0.9192(8) 0.2949(6) 0.059(5) Uani 0.5 1 d D U P . . N6 N 0.5474(11) 0.7589(10) 0.3303(10) 0.043(13) Uiso 0.25 1 d D . P . . C1 C 0.6467(6) 0.9638(7) 0.4372(4) 0.064(5) Uani 1 1 d . . . . . C2 C 0.6097(6) 0.9866(8) 0.4233(4) 0.071(6) Uani 1 1 d . . . . . C3 C 0.5746(7) 0.9622(8) 0.4261(4) 0.075(6) Uani 1 1 d . . . . . C4 C 0.5699(6) 0.9161(8) 0.4419(4) 0.067(5) Uani 1 1 d . . . . . C5 C 0.6076(6) 0.8975(7) 0.4565(4) 0.063(5) Uani 1 1 d . . . . . C6 C 0.6440(6) 0.9208(7) 0.4538(4) 0.062(5) Uani 1 1 d . . . . . H6 H 0.6688 0.9071 0.4637 0.075 Uiso 1 1 calc R U . . . C7 C 0.6062(5) 0.8506(6) 0.4737(4) 0.059(5) Uani 1 1 d . . . . . H7 H 0.5780 0.8500 0.4803 0.071 Uiso 1 1 calc R U . . . C8 C 0.6067(7) 0.8065(7) 0.4517(4) 0.065(5) Uani 1 1 d . . . . . C9 C 0.5702(6) 0.7899(7) 0.4371(4) 0.060(5) Uani 1 1 d . . . . . C10 C 0.5714(6) 0.7502(8) 0.4173(5) 0.075(6) Uani 1 1 d . . . . . C11 C 0.6078(6) 0.7289(8) 0.4106(5) 0.072(6) Uani 1 1 d . . . . . C12 C 0.6450(5) 0.7499(8) 0.4243(4) 0.065(5) Uani 1 1 d . . . . . C13 C 0.6436(6) 0.7886(7) 0.4445(4) 0.057(5) Uani 1 1 d . . . . . H13 H 0.6687 0.8029 0.4535 0.069 Uiso 1 1 calc R U . . . C14 C 0.6849(5) 0.7284(7) 0.4165(4) 0.069(6) Uani 1 1 d . . . . . H14 H 0.6779 0.6948 0.4093 0.082 Uiso 1 1 calc R U . . . C15 C 0.6964(6) 0.7565(7) 0.3877(5) 0.070(5) Uani 1 1 d . . . . . C16 C 0.6810(7) 0.7428(8) 0.3584(6) 0.088(7) Uani 1 1 d . . . . . C17 C 0.6924(7) 0.7669(10) 0.3336(5) 0.093(7) Uani 1 1 d . . . . . C18 C 0.7168(6) 0.8102(8) 0.3372(6) 0.080(6) Uani 1 1 d . . . . . C19 C 0.7336(6) 0.8223(7) 0.3661(5) 0.072(6) Uani 1 1 d . . . . . C20 C 0.7223(6) 0.7957(8) 0.3911(4) 0.074(6) Uani 1 1 d . . . . . H20 H 0.7332 0.8054 0.4111 0.089 Uiso 1 1 calc R U . . . C21 C 0.7609(5) 0.8680(7) 0.3684(4) 0.066(5) Uani 1 1 d . . . . . H21 H 0.7733 0.8713 0.3490 0.079 Uiso 1 1 calc R U . . . C22 C 0.7338(5) 0.9124(7) 0.3717(5) 0.066(5) Uani 1 1 d . . . . . C23 C 0.7168(7) 0.9401(11) 0.3455(5) 0.088(8) Uani 1 1 d . . . . . C24 C 0.6946(7) 0.9827(9) 0.3463(6) 0.087(8) Uani 1 1 d . . . . . C25 C 0.6872(6) 0.9981(8) 0.3751(6) 0.077(6) Uani 1 1 d . . . . . C26 C 0.6992(6) 0.9716(8) 0.4027(5) 0.075(6) Uani 1 1 d . . . . . C27 C 0.7232(5) 0.9287(8) 0.3992(5) 0.067(5) Uani 1 1 d . . . . . H27 H 0.7324 0.9104 0.4169 0.081 Uiso 1 1 calc R U . . . C28 C 0.6866(6) 0.9874(7) 0.4329(4) 0.072(6) Uani 1 1 d . . . . . H28 H 0.6803 1.0228 0.4307 0.087 Uiso 1 1 calc R U . . . C29 C 0.6353(6) 0.8441(6) 0.5029(4) 0.072(6) Uani 1 1 d D . . . . H29A H 0.6639 0.8436 0.4976 0.086 Uiso 1 1 calc R U . . . H29B H 0.6328 0.8728 0.5159 0.086 Uiso 1 1 calc R U . . . C30 C 0.6292(7) 0.8005(7) 0.5210(4) 0.094(7) Uani 1 1 d D . . . . H30A H 0.6322 0.7713 0.5085 0.113 Uiso 1 1 calc R U . . . H30B H 0.6008 0.8006 0.5268 0.113 Uiso 1 1 calc R U . . . C31 C 0.6595(7) 0.7986(8) 0.5490(4) 0.111(8) Uani 1 1 d D . . . . H31A H 0.6566 0.8275 0.5617 0.133 Uiso 1 1 calc R U . . . H31B H 0.6880 0.7978 0.5435 0.133 Uiso 1 1 calc R U . . . C32 C 0.6506(9) 0.7525(9) 0.5664(5) 0.174(13) Uani 1 1 d D . . . . H32A H 0.6703 0.7500 0.5849 0.261 Uiso 1 1 calc R U . . . H32B H 0.6534 0.7241 0.5535 0.261 Uiso 1 1 calc R U . . . H32C H 0.6225 0.7538 0.5719 0.261 Uiso 1 1 calc R U . . . C33 C 0.7194(6) 0.7228(7) 0.4428(4) 0.079(6) Uani 1 1 d D . . . . H33A H 0.7437 0.7078 0.4352 0.094 Uiso 1 1 calc R U . . . H33B H 0.7278 0.7552 0.4510 0.094 Uiso 1 1 calc R U . . . C34 C 0.7065(5) 0.6921(7) 0.4681(4) 0.078(6) Uani 1 1 d D . . . . H34A H 0.6945 0.6613 0.4599 0.094 Uiso 1 1 calc R U . . . H34B H 0.6855 0.7094 0.4784 0.094 Uiso 1 1 calc R U . . . C35 C 0.7444(6) 0.6823(9) 0.4905(5) 0.128(9) Uani 1 1 d D . . . . H35A H 0.7577 0.7130 0.4980 0.154 Uiso 1 1 calc R U . . . H35B H 0.7647 0.6627 0.4810 0.154 Uiso 1 1 calc R U . . . C36 C 0.7278(8) 0.6541(9) 0.5168(4) 0.140(10) Uani 1 1 d D . . . . H36A H 0.7508 0.6466 0.5326 0.210 Uiso 1 1 calc R U . . . H36B H 0.7148 0.6240 0.5089 0.210 Uiso 1 1 calc R U . . . H36C H 0.7074 0.6740 0.5257 0.210 Uiso 1 1 calc R U . . . C37 C 0.7963(5) 0.8629(7) 0.3946(4) 0.082(6) Uani 1 1 d . . . . . H37A H 0.8109 0.8320 0.3921 0.098 Uiso 1 1 calc R U . . . H37B H 0.7845 0.8615 0.4141 0.098 Uiso 1 1 calc R U . . . C38 C 0.8275(7) 0.9049(9) 0.3958(5) 0.111(8) Uani 1 1 d . . . . . H38A H 0.8402 0.9058 0.3766 0.133 Uiso 1 1 calc R U . . . H38B H 0.8130 0.9360 0.3977 0.133 Uiso 1 1 calc R U . . . C39 C 0.8600(7) 0.8990(10) 0.4216(7) 0.141(13) Uani 1 1 d . . . . . H39A H 0.8476 0.9006 0.4410 0.170 Uiso 1 1 calc R U . . . H39B H 0.8733 0.8670 0.4205 0.170 Uiso 1 1 calc R U . . . C40 C 0.8886(11) 0.9343(15) 0.4213(7) 0.207(17) Uani 1 1 d . . . . . H40A H 0.9102 0.9300 0.4386 0.310 Uiso 1 1 calc R U . . . H40B H 0.8755 0.9660 0.4228 0.310 Uiso 1 1 calc R U . . . H40C H 0.9010 0.9325 0.4022 0.310 Uiso 1 1 calc R U . . . C41 C 0.7217(6) 0.9834(8) 0.4584(4) 0.092(7) Uani 1 1 d D . . . . H41A H 0.7111 0.9924 0.4776 0.110 Uiso 1 1 calc R U . . . H41B H 0.7303 0.9490 0.4602 0.110 Uiso 1 1 calc R U . . . C42 C 0.7584(6) 1.0125(9) 0.4557(5) 0.113(8) Uani 1 1 d D . . . . H42A H 0.7510 1.0472 0.4536 0.136 Uiso 1 1 calc R U . . . H42B H 0.7712 1.0026 0.4375 0.136 Uiso 1 1 calc R U . . . C43 C 0.7885(11) 1.004(2) 0.4845(9) 0.36(4) Uani 1 1 d D . . . . H43A H 0.7957 0.9695 0.4870 0.432 Uiso 1 1 calc R U . . . H43B H 0.7765 1.0154 0.5028 0.432 Uiso 1 1 calc R U . . . C44 C 0.8265(9) 1.0344(16) 0.4794(8) 0.32(3) Uani 1 1 d D . . . . H44A H 0.8478 1.0305 0.4969 0.477 Uiso 1 1 calc R U . . . H44B H 0.8187 1.0686 0.4773 0.477 Uiso 1 1 calc R U . . . H44C H 0.8372 1.0235 0.4608 0.477 Uiso 1 1 calc R U . . . C45 C 0.4138(6) 1.1419(6) 0.2107(5) 0.063(5) Uani 1 1 d D . . . . C46 C 0.3948(6) 1.0936(9) 0.2100(5) 0.071(6) Uani 1 1 d . . . . . C47 C 0.3861(5) 1.0678(8) 0.2347(6) 0.061(5) Uani 1 1 d . . . . . C48 C 0.3931(5) 1.0900(8) 0.2632(5) 0.062(5) Uani 1 1 d . . . . . C49 C 0.4078(6) 1.1360(9) 0.2663(4) 0.071(6) Uani 1 1 d . . . . . C50 C 0.4187(5) 1.1611(6) 0.2391(5) 0.062(5) Uani 1 1 d . . . . . H50 H 0.4299 1.1928 0.2416 0.074 Uiso 1 1 calc R U . . . C51 C 0.4162(5) 1.1614(5) 0.2975(4) 0.065(5) Uani 1 1 d D . . . . H51 H 0.3940 1.1511 0.3098 0.078 Uiso 1 1 calc R U . . . C52 C 0.4589(7) 1.1414(7) 0.3145(4) 0.067(6) Uani 1 1 d . . . . . C53 C 0.4580(7) 1.1026(7) 0.3345(4) 0.066(5) Uani 1 1 d . . . . . C54 C 0.4943(7) 1.0858(7) 0.3499(4) 0.058(5) Uani 1 1 d . . . . . C55 C 0.5303(7) 1.1057(8) 0.3446(4) 0.066(5) Uani 1 1 d . . . . . C56 C 0.5328(6) 1.1429(7) 0.3241(4) 0.063(5) Uani 1 1 d . . . . . C57 C 0.4962(7) 1.1597(7) 0.3097(4) 0.067(5) Uani 1 1 d . . . . . H57 H 0.4969 1.1855 0.2955 0.081 Uiso 1 1 calc R U . . . C58 C 0.4150(9) 1.2169(5) 0.2959(4) 0.118(7) Uani 1 1 d D U . . . H58A H 0.4396 1.2293 0.2873 0.141 Uiso 1 1 calc R U . . . H58B H 0.3900 1.2278 0.2828 0.141 Uiso 1 1 calc R U . . . C59 C 0.4146(10) 1.2356(7) 0.3282(4) 0.138(6) Uani 1 1 d D U . . . H59A H 0.3913 1.2210 0.3374 0.166 Uiso 1 1 calc R U . . . H59B H 0.4406 1.2266 0.3409 0.166 Uiso 1 1 calc R U . . . C60 C 0.4102(11) 1.2886(8) 0.3272(5) 0.159(7) Uani 1 1 d D U . . . H60A H 0.3844 1.2976 0.3142 0.190 Uiso 1 1 calc R U . . . H60B H 0.4338 1.3032 0.3183 0.190 Uiso 1 1 calc R U . . . C61 C 0.4091(12) 1.3080(9) 0.3598(5) 0.197(10) Uani 1 1 d D U . . . H61A H 0.4059 1.3433 0.3592 0.296 Uiso 1 1 calc R U . . . H61B H 0.4349 1.2995 0.3725 0.296 Uiso 1 1 calc R U . . . H61C H 0.3857 1.2935 0.3685 0.296 Uiso 1 1 calc R U . . . C70 C 0.4218(8) 1.2184(5) 0.1838(4) 0.108(6) Uani 1 1 d D U . . . H70A H 0.4409 1.2313 0.2011 0.129 Uiso 1 1 calc R U . P 1 H70B H 0.3933 1.2275 0.1871 0.129 Uiso 1 1 calc R U . P 1 C71 C 0.4323(7) 1.2409(7) 0.1539(4) 0.123(6) Uani 0.5 1 d D U P Q 1 H71A H 0.4299 1.2766 0.1546 0.147 Uiso 0.5 1 calc R U P Q 1 H71B H 0.4608 1.2324 0.1505 0.147 Uiso 0.5 1 calc R U P Q 1 C73 C 0.4017(12) 1.2205(14) 0.1289(5) 0.132(8) Uani 0.5 1 d D U P Q 1 H73A H 0.4103 1.2283 0.1088 0.158 Uiso 0.5 1 calc R U P Q 1 H73B H 0.4002 1.1849 0.1308 0.158 Uiso 0.5 1 calc R U P Q 1 C74 C 0.3604(9) 1.2426(19) 0.1318(11) 0.147(12) Uani 0.5 1 d D U P Q 1 H74A H 0.3400 1.2300 0.1156 0.221 Uiso 0.5 1 calc R U P Q 1 H74B H 0.3623 1.2779 0.1299 0.221 Uiso 0.5 1 calc R U P Q 1 H74C H 0.3521 1.2344 0.1517 0.221 Uiso 0.5 1 calc R U P Q 1 C80 C 0.5933(6) 0.5599(9) 0.2340(5) 0.073(6) Uani 1 1 d . . . . . C81 C 0.6124(6) 0.6031(9) 0.2367(6) 0.071(6) Uani 1 1 d . . . . . C82 C 0.6200(5) 0.6237(7) 0.2648(8) 0.080(7) Uani 1 1 d . . . . . C83 C 0.6080(6) 0.6035(9) 0.2915(7) 0.082(7) Uani 1 1 d . . . . . C84 C 0.5885(6) 0.5565(9) 0.2883(7) 0.086(6) Uani 1 1 d . . . . . C85 C 0.5820(6) 0.5362(8) 0.2601(7) 0.082(6) Uani 1 1 d . . . . . H85 H 0.5694 0.5052 0.2579 0.099 Uiso 1 1 calc R U . . . C86 C 0.5760(6) 0.5344(6) 0.3166(6) 0.088(7) Uani 1 1 d . . . . . H86 H 0.5969 0.5445 0.3339 0.106 Uiso 1 1 calc R U . . . C87 C 0.5322(6) 0.5553(8) 0.3235(5) 0.074(6) Uani 1 1 d . . . . . C88 C 0.5308(7) 0.5962(7) 0.3423(5) 0.078(6) Uani 1 1 d . . . . . C89 C 0.4944(8) 0.6141(7) 0.3467(4) 0.072(6) Uani 1 1 d . . . . . C90 C 0.4576(7) 0.5983(8) 0.3320(5) 0.077(6) Uani 1 1 d . . . . . C91 C 0.4568(6) 0.5571(9) 0.3136(5) 0.074(6) Uani 1 1 d . . . . . C92 C 0.4931(8) 0.5377(7) 0.3101(5) 0.089(7) Uani 1 1 d . . . . . H92 H 0.4930 0.5098 0.2975 0.107 Uiso 1 1 calc R U . . . C93 C 0.5759(8) 0.4806(8) 0.3159(6) 0.113(8) Uani 1 1 d D . . . . H93A H 0.5541 0.4696 0.2997 0.136 Uiso 1 1 calc R U . R 1 H93B H 0.6028 0.4693 0.3103 0.136 Uiso 1 1 calc R U . R 1 C94 C 0.5690(10) 0.4591(9) 0.3437(9) 0.169(13) Uani 0.5 1 d D . P S 1 H94A H 0.5741 0.4238 0.3426 0.203 Uiso 0.5 1 calc R U P S 1 H94B H 0.5398 0.4637 0.3468 0.203 Uiso 0.5 1 calc R U P S 1 C95 C 0.5968(16) 0.480(2) 0.3711(12) 0.200 Uiso 0.5 1 d D U P S 1 H95A H 0.5872 0.4692 0.3904 0.240 Uiso 0.5 1 calc R U P S 1 H95B H 0.5961 0.5159 0.3705 0.240 Uiso 0.5 1 calc R U P S 1 C96 C 0.5771(16) 0.4050(13) 0.3495(14) 0.200 Uiso 0.5 1 d D U P S 2 H96A H 0.5616 0.3855 0.3332 0.240 Uiso 0.5 1 calc R U P S 2 H96B H 0.5681 0.3955 0.3693 0.240 Uiso 0.5 1 calc R U P S 2 C97 C 0.6410(14) 0.461(3) 0.3689(15) 0.200 Uiso 0.5 1 d D U P S 1 H97A H 0.6598 0.4737 0.3863 0.300 Uiso 0.5 1 calc R U P S 1 H97B H 0.6503 0.4730 0.3499 0.300 Uiso 0.5 1 calc R U P S 1 H97C H 0.6411 0.4260 0.3692 0.300 Uiso 0.5 1 calc R U P S 1 C98 C 0.4254(6) 1.1634(5) 0.1832(4) 0.066(5) Uani 1 1 d D . . . . H98 H 0.4043 1.1523 0.1663 0.079 Uiso 1 1 calc R U . . . C110 C 0.4160(8) 0.5375(8) 0.2976(6) 0.117(6) Uani 1 1 d . U . . . H110 H 0.3938 0.5485 0.3097 0.141 Uiso 1 1 calc R U . . . C111 C 0.4180(8) 0.4779(8) 0.3001(6) 0.131(6) Uani 1 1 d . U . . . H11C H 0.4352 0.4640 0.2853 0.158 Uiso 1 1 calc R U . . . H11D H 0.4290 0.4674 0.3209 0.158 Uiso 1 1 calc R U . . . C112 C 0.3702(8) 0.4625(9) 0.2920(7) 0.147(6) Uani 1 1 d . U . . . H11E H 0.3524 0.4840 0.3026 0.176 Uiso 1 1 calc R U . . . H11F H 0.3617 0.4654 0.2698 0.176 Uiso 1 1 calc R U . . . C113 C 0.3657(9) 0.4098(10) 0.3023(7) 0.153(7) Uani 1 1 d . U . . . H11G H 0.3847 0.3886 0.2925 0.184 Uiso 1 1 calc R U . . . H11H H 0.3727 0.4073 0.3246 0.184 Uiso 1 1 calc R U . . . C114 C 0.3237(8) 0.3945(10) 0.2937(7) 0.150(9) Uani 1 1 d . U . . . H11I H 0.3205 0.3609 0.3001 0.225 Uiso 1 1 calc R U . . . H11J H 0.3170 0.3969 0.2715 0.225 Uiso 1 1 calc R U . . . H11K H 0.3051 0.4153 0.3036 0.225 Uiso 1 1 calc R U . . . C120 C 0.3691(7) 0.8978(7) 0.4266(4) 0.062(5) Uani 1 1 d . . . . . C121 C 0.4068(7) 0.9183(8) 0.4234(4) 0.064(6) Uani 1 1 d . . . . . C122 C 0.4080(5) 0.9589(10) 0.4088(5) 0.081(6) Uani 1 1 d . . . . . C123 C 0.3719(7) 0.9856(9) 0.3939(4) 0.076(6) Uani 1 1 d . . . . . C124 C 0.3337(6) 0.9628(9) 0.3979(4) 0.076(6) Uani 1 1 d . . . . . C125 C 0.3338(7) 0.9211(7) 0.4141(4) 0.073(6) Uani 1 1 d . . . . . H125 H 0.3080 0.9072 0.4171 0.088 Uiso 1 1 calc R U . . . C126 C 0.2951(5) 0.9867(8) 0.3807(4) 0.081(6) Uani 1 1 d . . . . . H126 H 0.3014 1.0220 0.3795 0.098 Uiso 1 1 calc R U . . . C127 C 0.2879(6) 0.9686(8) 0.3488(4) 0.076(4) Uani 1 1 d . U . . . C128 C 0.3048(6) 0.9920(8) 0.3259(5) 0.077(4) Uani 1 1 d . U . . . C129 C 0.3011(6) 0.9744(8) 0.2964(5) 0.078(4) Uani 1 1 d . U . . . C130 C 0.2773(6) 0.9343(8) 0.2885(4) 0.076(4) Uani 1 1 d . U . . . C131 C 0.2559(6) 0.9101(8) 0.3105(4) 0.076(4) Uani 1 1 d . U . . . C132 C 0.2630(5) 0.9288(8) 0.3397(4) 0.074(4) Uani 1 1 d . U . . . H132 H 0.2498 0.9131 0.3550 0.089 Uiso 1 1 calc R U . . . C133 C 0.2277(5) 0.8655(8) 0.3020(4) 0.085(6) Uani 1 1 d D . . . . H133 H 0.2181 0.8690 0.2797 0.102 Uiso 1 1 calc R U . T 1 C134 C 0.2542(6) 0.8214(8) 0.3048(6) 0.072(6) Uani 1 1 d . . . . . C135 C 0.2729(7) 0.8040(10) 0.2802(5) 0.082(6) Uani 1 1 d . . . . . C136 C 0.2949(7) 0.7626(9) 0.2837(5) 0.082(6) Uani 1 1 d . . . . . C137 C 0.3024(6) 0.7396(9) 0.3118(7) 0.093(7) Uani 1 1 d . . . . . C138 C 0.2843(7) 0.7572(10) 0.3375(5) 0.086(7) Uani 1 1 d . . . . . C139 C 0.2602(6) 0.7969(9) 0.3322(5) 0.082(6) Uani 1 1 d . . . . . H139 H 0.2465 0.8086 0.3485 0.098 Uiso 1 1 calc R U . . . C140 C 0.2931(6) 0.7287(8) 0.3672(5) 0.089(6) Uani 1 1 d . . . . . H140 H 0.3000 0.6946 0.3622 0.106 Uiso 1 1 calc R U . U 1 C141 C 0.3333(6) 0.7534(10) 0.3859(6) 0.091(7) Uani 1 1 d . . . . . C142 C 0.3727(8) 0.7333(8) 0.3812(5) 0.080(6) Uani 1 1 d . . . . . C143 C 0.4071(6) 0.7506(8) 0.3963(5) 0.073(6) Uani 1 1 d . . . . . C144 C 0.4077(6) 0.7884(8) 0.4164(5) 0.068(5) Uani 1 1 d . . . . . C145 C 0.3689(7) 0.8079(7) 0.4231(4) 0.072(6) Uani 1 1 d . . . . . C146 C 0.3322(7) 0.7885(8) 0.4075(5) 0.084(6) Uani 1 1 d . . . . . H146 H 0.3063 0.8002 0.4121 0.100 Uiso 1 1 calc R U . . . C147 C 0.3669(6) 0.8511(9) 0.4436(5) 0.083(6) Uani 1 1 d . . . . . H147 H 0.3927 0.8499 0.4583 0.100 Uiso 1 1 calc R U . . . C148 C 0.2572(8) 0.9823(10) 0.3975(5) 0.128(7) Uani 1 1 d D U . . . H14A H 0.2501 0.9475 0.3987 0.154 Uiso 1 1 calc R U . . . H14B H 0.2338 0.9986 0.3852 0.154 Uiso 1 1 calc R U . . . C149 C 0.2616(9) 1.0033(9) 0.4296(6) 0.143(6) Uani 1 1 d D U . . . H14C H 0.2346 1.0015 0.4375 0.172 Uiso 1 1 calc R U . V 1 H14D H 0.2813 0.9831 0.4430 0.172 Uiso 1 1 calc R U . V 1 C150 C 0.2766(9) 1.0555(10) 0.4314(7) 0.155(7) Uani 0.5 1 d D U P W 1 H15A H 0.2595 1.0753 0.4160 0.186 Uiso 0.5 1 calc R U P W 1 H15B H 0.3056 1.0570 0.4270 0.186 Uiso 0.5 1 calc R U P W 1 C151 C 0.2734(19) 1.076(2) 0.4635(9) 0.158(12) Uani 0.5 1 d D U P W 1 H15C H 0.2828 1.1093 0.4646 0.237 Uiso 0.5 1 calc R U P W 1 H15D H 0.2906 1.0562 0.4786 0.237 Uiso 0.5 1 calc R U P W 1 H15E H 0.2446 1.0741 0.4676 0.237 Uiso 0.5 1 calc R U P W 1 C152 C 0.2456(17) 1.0963(18) 0.4224(14) 0.172(13) Uani 0.5 1 d D U P W 2 H15F H 0.2598 1.1276 0.4246 0.257 Uiso 0.5 1 calc R U P W 2 H15G H 0.2237 1.0955 0.4358 0.257 Uiso 0.5 1 calc R U P W 2 H15H H 0.2334 1.0919 0.4012 0.257 Uiso 0.5 1 calc R U P W 2 C160 C 0.1883(6) 0.8667(11) 0.3177(5) 0.148(9) Uani 0.5 1 d D U P X 1 H16A H 0.1950 0.8612 0.3399 0.177 Uiso 0.5 1 calc R U P X 1 H16B H 0.1742 0.8984 0.3144 0.177 Uiso 0.5 1 calc R U P X 1 C161 C 0.1606(9) 0.8259(15) 0.3032(9) 0.152(10) Uani 0.5 1 d D U P X 1 H16C H 0.1430 0.8124 0.3178 0.183 Uiso 0.5 1 calc R U P X 1 H16D H 0.1773 0.7995 0.2958 0.183 Uiso 0.5 1 calc R U P X 1 C162 C 0.1342(15) 0.8519(16) 0.2763(10) 0.154(10) Uani 0.5 1 d D U P X 1 H16E H 0.1207 0.8811 0.2834 0.185 Uiso 0.5 1 calc R U P X 1 H16F H 0.1513 0.8612 0.2602 0.185 Uiso 0.5 1 calc R U P X 1 C163 C 0.1023(12) 0.813(2) 0.2647(10) 0.155(11) Uani 0.5 1 d D U P X 1 H16G H 0.0839 0.8262 0.2474 0.233 Uiso 0.5 1 calc R U P X 1 H16H H 0.0860 0.8045 0.2811 0.233 Uiso 0.5 1 calc R U P X 1 H16I H 0.1165 0.7845 0.2582 0.233 Uiso 0.5 1 calc R U P X 1 C164 C 0.1483(11) 0.835(2) 0.2779(11) 0.156(10) Uani 0.5 1 d D U P X 2 H16J H 0.1473 0.8015 0.2698 0.188 Uiso 0.5 1 calc R U P X 2 H16K H 0.1691 0.8531 0.2679 0.188 Uiso 0.5 1 calc R U P X 2 C165 C 0.1062(13) 0.858(2) 0.2698(11) 0.161(11) Uani 0.5 1 d D U P X 2 H16L H 0.0990 0.8585 0.2477 0.242 Uiso 0.5 1 calc R U P X 2 H16M H 0.1071 0.8918 0.2774 0.242 Uiso 0.5 1 calc R U P X 2 H16N H 0.0854 0.8401 0.2793 0.242 Uiso 0.5 1 calc R U P X 2 C170 C 0.2571(6) 0.7282(9) 0.3850(5) 0.119(8) Uani 0.5 1 d D U P Y 1 H17A H 0.2334 0.7139 0.3718 0.143 Uiso 0.5 1 calc R U P Y 1 H17B H 0.2498 0.7623 0.3888 0.143 Uiso 0.5 1 calc R U P Y 1 C171 C 0.2613(14) 0.7015(14) 0.4155(7) 0.138(15) Uani 0.5 1 d D U P Y 1 H17C H 0.2807 0.7186 0.4308 0.166 Uiso 0.5 1 calc R U P Y 1 H17D H 0.2341 0.6988 0.4232 0.166 Uiso 0.5 1 calc R U P Y 1 C172 C 0.2777(13) 0.6521(14) 0.4087(13) 0.18(2) Uani 0.5 1 d D U P Y 1 H17E H 0.2917 0.6370 0.4275 0.220 Uiso 0.5 1 calc R U P Y 1 H17F H 0.2976 0.6545 0.3936 0.220 Uiso 0.5 1 calc R U P Y 1 C173 C 0.240(2) 0.6226(19) 0.3960(16) 0.20(2) Uani 0.5 1 d D U P Y 1 H17G H 0.2492 0.5898 0.3912 0.306 Uiso 0.5 1 calc R U P Y 1 H17H H 0.2268 0.6381 0.3775 0.306 Uiso 0.5 1 calc R U P Y 1 H17I H 0.2209 0.6207 0.4112 0.306 Uiso 0.5 1 calc R U P Y 1 C174 C 0.2232(14) 0.698(2) 0.3668(9) 0.172(16) Uani 0.5 1 d D U P Y 2 H17J H 0.2336 0.6650 0.3624 0.207 Uiso 0.5 1 calc R U P Y 2 H17K H 0.2125 0.7136 0.3474 0.207 Uiso 0.5 1 calc R U P Y 2 C175 C 0.1899(10) 0.695(2) 0.3887(16) 0.23(2) Uani 0.5 1 d D U P Y 2 H17L H 0.1894 0.7249 0.4009 0.273 Uiso 0.5 1 calc R U P Y 2 H17M H 0.1621 0.6895 0.3775 0.273 Uiso 0.5 1 calc R U P Y 2 C176 C 0.2041(15) 0.651(3) 0.4088(17) 0.28(3) Uani 0.5 1 d D U P Y 2 H17N H 0.1848 0.6462 0.4238 0.422 Uiso 0.5 1 calc R U P Y 2 H17O H 0.2318 0.6575 0.4194 0.422 Uiso 0.5 1 calc R U P Y 2 H17P H 0.2047 0.6224 0.3961 0.422 Uiso 0.5 1 calc R U P Y 2 C180 C 0.3315(8) 0.8451(10) 0.4625(6) 0.130(7) Uani 1 1 d D U . . . H18A H 0.3058 0.8421 0.4481 0.156 Uiso 1 1 calc R U . Z 1 H18B H 0.3292 0.8756 0.4739 0.156 Uiso 1 1 calc R U . Z 1 C181 C 0.3323(15) 0.8836(17) 0.4874(10) 0.137(8) Uani 0.5 1 d D U P A 2 H18C H 0.3277 0.9157 0.4775 0.165 Uiso 0.5 1 calc R U P A 2 H18D H 0.3602 0.8840 0.4990 0.165 Uiso 0.5 1 calc R U P A 2 C182 C 0.3004(13) 0.877(2) 0.5098(11) 0.145(9) Uani 0.5 1 d D U P A 2 H18E H 0.3057 0.9008 0.5264 0.174 Uiso 0.5 1 calc R U P A 2 H18F H 0.3037 0.8441 0.5190 0.174 Uiso 0.5 1 calc R U P A 2 C183 C 0.3317(14) 0.8037(15) 0.4853(10) 0.131(8) Uani 0.5 1 d D U P A 1 H18G H 0.3588 0.8037 0.4981 0.157 Uiso 0.5 1 calc R U P A 1 H18H H 0.3295 0.7729 0.4737 0.157 Uiso 0.5 1 calc R U P A 1 C184 C 0.2979(14) 0.8042(19) 0.5065(11) 0.138(9) Uani 0.5 1 d D U P A 1 H18I H 0.2703 0.8004 0.4947 0.166 Uiso 0.5 1 calc R U P A 1 H18J H 0.2985 0.8350 0.5180 0.166 Uiso 0.5 1 calc R U P A 1 C185 C 0.3079(17) 0.7606(19) 0.5284(12) 0.159(13) Uani 0.5 1 d D U P A 1 H18K H 0.2871 0.7587 0.5426 0.238 Uiso 0.5 1 calc R U P A 1 H18L H 0.3353 0.7652 0.5399 0.238 Uiso 0.5 1 calc R U P A 1 H18M H 0.3076 0.7306 0.5166 0.238 Uiso 0.5 1 calc R U P A 1 C186 C 0.2559(15) 0.883(2) 0.4942(13) 0.166(13) Uani 0.5 1 d D U P . . H18N H 0.2366 0.8779 0.5093 0.248 Uiso 0.5 1 calc R U P A 2 H18O H 0.2504 0.8587 0.4779 0.248 Uiso 0.5 1 calc R U P A 2 H18P H 0.2523 0.9154 0.4856 0.248 Uiso 0.5 1 calc R U P A 2 C200 C 0.4414(9) 0.8939(13) 0.1437(7) 0.062(10) Uani 0.5 1 d . . P . . C201 C 0.4094(15) 0.8606(14) 0.1294(9) 0.078(12) Uiso 0.5 1 d . . P . . C205 C 0.4155(13) 0.9552(15) 0.5179(10) 0.202(16) Uiso 1 1 d . . . . . C71' C 0.4323(7) 1.2409(7) 0.1539(4) 0.123(6) Uani 0.5 1 d D . P Q 2 H71C H 0.4606 1.2308 0.1509 0.147 Uiso 0.5 1 calc R U P Q 2 H71D H 0.4133 1.2269 0.1370 0.147 Uiso 0.5 1 calc R U P Q 2 C73' C 0.430(2) 1.2958(10) 0.1513(11) 0.200 Uiso 0.5 1 d D U P Q 2 H73C H 0.4493 1.3109 0.1676 0.240 Uiso 0.5 1 calc R U P Q 2 H73D H 0.4016 1.3070 0.1536 0.240 Uiso 0.5 1 calc R U P Q 2 C74' C 0.441(2) 1.3110(19) 0.1194(12) 0.200 Uiso 0.5 1 d D U P Q 2 H74D H 0.4399 1.3463 0.1174 0.300 Uiso 0.5 1 calc R U P Q 2 H74E H 0.4220 1.2960 0.1035 0.300 Uiso 0.5 1 calc R U P Q 2 H74F H 0.4695 1.3001 0.1174 0.300 Uiso 0.5 1 calc R U P Q 2 C94' C 0.5690(10) 0.4591(9) 0.3437(9) 0.169(13) Uani 0.5 1 d D . P S 2 H94C H 0.5398 0.4651 0.3464 0.203 Uiso 0.5 1 calc R U P S 2 H94D H 0.5861 0.4770 0.3601 0.203 Uiso 0.5 1 calc R U P S 2 C96' C 0.6243(16) 0.396(2) 0.3501(16) 0.200 Uiso 0.5 1 d D U P S 2 H96C H 0.6303 0.3617 0.3533 0.300 Uiso 0.5 1 calc R U P S 2 H96D H 0.6394 0.4150 0.3667 0.300 Uiso 0.5 1 calc R U P S 2 H96E H 0.6330 0.4064 0.3307 0.300 Uiso 0.5 1 calc R U P S 2 O1S O 0.7075(12) 0.9179(14) 0.2728(9) 0.152(13) Uiso 0.5 1 d . . P . . O6X O 0.804(2) 0.710(3) 0.2349(16) 0.12(2) Uiso 0.25 1 d . . P B 2 O11X O 0.6240(16) 0.8529(18) 0.1737(14) 0.195(19) Uiso 0.5 1 d . . P C 2 O12X O 0.2072(19) 1.032(2) 0.1405(13) 0.068(16) Uiso 0.25 1 d . . P D 2 O16X O 1.010(3) 0.808(4) 0.219(2) 0.22(4) Uiso 0.25 1 d . . P E 2 O26X O 0.685(3) 0.748(4) 0.659(2) 0.21(4) Uiso 0.25 1 d . . P . . C15X C 0.2766(9) 1.0555(10) 0.4314(7) 0.155(7) Uani 0.5 1 d . . P W 2 H15I H 0.2990 1.0583 0.4183 0.186 Uiso 0.5 1 calc R U P W 2 H15J H 0.2891 1.0616 0.4526 0.186 Uiso 0.5 1 calc R U P W 2 C16X C 0.1605(7) 0.8337(15) 0.3085(9) 0.090(14) Uiso 0.5 1 d D . P X 2 H16O H 0.1360 0.8385 0.3194 0.108 Uiso 0.5 1 calc R U P X 2 H16P H 0.1720 0.8012 0.3141 0.108 Uiso 0.5 1 calc R U P X 2 C17X C 0.2571(6) 0.7282(9) 0.3850(5) 0.119(8) Uani 0.5 1 d D . P Y 2 H17Q H 0.2471 0.7616 0.3876 0.143 Uiso 0.5 1 calc R U P Y 2 H17R H 0.2651 0.7139 0.4053 0.143 Uiso 0.5 1 calc R U P Y 2 C16Y C 0.1883(6) 0.8667(11) 0.3177(5) 0.148(9) Uani 0.5 1 d D . P X 2 H16Q H 0.1962 0.8627 0.3399 0.177 Uiso 0.5 1 calc R U P X 2 H16R H 0.1754 0.8990 0.3144 0.177 Uiso 0.5 1 calc R U P X 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.103(3) 0.085(2) 0.086(2) -0.0001(18) -0.008(2) -0.005(2) Cd2 0.0882(12) 0.0869(12) 0.0723(11) 0.0040(8) 0.0053(8) -0.0025(9) Ga1 0.0648(14) 0.0729(15) 0.0634(14) 0.0093(11) -0.0015(11) 0.0046(11) Ga2 0.0585(14) 0.0804(15) 0.0620(14) 0.0139(11) 0.0011(10) 0.0072(11) Ga3 0.0642(14) 0.0774(15) 0.0603(14) 0.0116(11) 0.0013(10) 0.0101(11) Ga4 0.0629(15) 0.0954(18) 0.0913(18) -0.0048(13) -0.0026(12) 0.0004(13) Ga5 0.0604(15) 0.0931(18) 0.0995(19) -0.0054(14) -0.0058(12) -0.0034(13) Ga6 0.0660(16) 0.0978(19) 0.116(2) -0.0221(16) -0.0076(14) 0.0031(14) Ga7 0.0949(18) 0.0904(17) 0.0755(17) -0.0035(13) 0.0049(13) -0.0045(14) Ga8 0.152(6) 0.138(5) 0.128(5) -0.001(4) -0.011(4) -0.010(5) Ga9 0.0872(18) 0.0913(18) 0.102(2) -0.0136(14) 0.0045(14) 0.0051(14) O1 0.066(9) 0.061(8) 0.089(10) 0.029(8) -0.008(7) 0.007(7) O2 0.075(9) 0.068(8) 0.072(9) 0.022(7) -0.001(7) 0.004(7) O3 0.047(8) 0.091(9) 0.052(8) 0.018(6) -0.003(6) -0.002(7) O4 0.046(8) 0.100(10) 0.060(8) -0.002(7) 0.000(6) 0.000(7) O5 0.061(9) 0.084(9) 0.108(10) -0.027(8) -0.009(8) -0.002(7) O6 0.065(9) 0.075(9) 0.084(10) -0.021(8) -0.010(7) 0.002(7) O7 0.103(11) 0.078(9) 0.086(10) -0.017(8) -0.019(8) -0.028(9) O8 0.122(12) 0.130(13) 0.063(11) -0.008(9) 0.016(9) -0.021(10) O9 0.090(10) 0.089(10) 0.068(10) 0.013(8) 0.010(7) -0.007(8) O10 0.058(8) 0.097(10) 0.094(12) 0.007(8) 0.000(7) -0.003(7) O11 0.102(11) 0.111(11) 0.059(9) 0.029(9) 0.009(8) 0.013(9) O12 0.089(9) 0.074(9) 0.058(8) 0.007(7) -0.006(7) -0.001(8) O13 0.078(9) 0.067(8) 0.086(10) 0.012(8) -0.001(7) -0.006(7) O14 0.080(9) 0.086(11) 0.056(8) 0.000(7) 0.007(6) -0.014(8) O15 0.076(9) 0.063(8) 0.082(10) -0.002(8) 0.010(7) -0.008(7) O16 0.072(9) 0.060(8) 0.063(8) 0.016(6) 0.007(7) 0.019(7) O17 0.061(8) 0.062(8) 0.075(9) 0.016(7) -0.002(6) 0.010(6) O18 0.077(9) 0.056(8) 0.080(9) 0.005(6) 0.006(7) -0.006(7) O19 0.071(9) 0.067(9) 0.098(11) 0.002(8) -0.003(8) -0.001(7) O20 0.084(10) 0.094(11) 0.089(10) -0.003(8) -0.004(8) -0.009(9) O21 0.102(11) 0.069(9) 0.089(11) -0.020(8) -0.013(8) -0.018(8) O22 0.047(8) 0.075(9) 0.122(11) -0.002(8) -0.018(7) 0.003(7) O23 0.068(9) 0.079(10) 0.102(10) -0.002(9) -0.015(7) -0.002(7) O24 0.049(8) 0.096(10) 0.093(10) 0.005(8) 0.001(7) 0.003(8) O25 0.051(8) 0.092(9) 0.062(8) 0.016(7) -0.005(6) 0.003(7) O26 0.075(10) 0.077(9) 0.069(9) 0.023(7) -0.003(7) 0.021(8) O27 0.058(8) 0.085(9) 0.070(9) 0.012(8) 0.012(6) 0.014(7) O28 0.085(9) 0.094(10) 0.076(9) 0.005(7) 0.013(7) 0.006(8) O29 0.163(14) 0.110(11) 0.031(8) 0.023(7) 0.006(8) 0.028(10) O30 0.064(8) 0.107(10) 0.077(10) -0.001(8) 0.005(7) 0.000(7) O31 0.091(10) 0.098(10) 0.070(10) 0.018(8) 0.008(8) 0.010(8) O32 0.078(9) 0.086(10) 0.095(11) 0.013(8) 0.014(8) 0.002(8) O33 0.095(10) 0.089(10) 0.082(10) 0.011(8) -0.002(8) 0.005(9) O34 0.042(8) 0.099(11) 0.118(12) 0.005(10) 0.002(7) -0.009(7) O35 0.056(9) 0.094(10) 0.103(11) -0.027(8) -0.005(7) 0.004(8) O36 0.040(8) 0.101(10) 0.072(9) -0.012(7) -0.013(6) 0.008(7) O37 0.104(11) 0.102(11) 0.091(10) -0.018(8) 0.007(8) 0.006(9) O38 0.084(10) 0.091(10) 0.111(11) -0.005(8) 0.011(8) 0.003(8) O39 0.073(8) 0.084(9) 0.088(10) 0.017(7) 0.012(7) 0.023(7) O40 0.087(9) 0.091(10) 0.071(9) 0.005(7) 0.001(7) 0.017(8) O41 0.097(10) 0.090(10) 0.075(9) -0.004(7) -0.002(7) 0.015(8) O42 0.085(10) 0.078(9) 0.154(14) -0.002(9) 0.005(9) 0.008(8) O43 0.035(7) 0.062(8) 0.123(11) 0.010(7) -0.001(6) 0.001(6) O44 0.101(10) 0.091(10) 0.082(10) 0.010(7) -0.005(8) 0.001(8) O45 0.074(9) 0.110(11) 0.109(11) -0.009(8) -0.019(8) -0.008(8) O46 0.093(11) 0.113(12) 0.116(12) 0.019(9) -0.010(9) -0.017(9) O47 0.051(8) 0.072(9) 0.168(15) -0.029(9) -0.013(8) 0.005(7) O48 0.127(13) 0.079(10) 0.156(15) 0.020(10) -0.044(11) -0.002(9) O49 0.111(12) 0.120(12) 0.112(12) -0.011(9) 0.010(9) 0.020(10) O50 0.116(12) 0.120(12) 0.125(13) -0.009(10) -0.006(10) 0.013(10) O51 0.029(6) 0.071(8) 0.065(8) 0.012(6) -0.018(5) -0.009(6) O53 0.098(10) 0.099(11) 0.111(11) -0.009(8) -0.008(8) 0.020(9) O54 0.109(11) 0.079(9) 0.105(11) -0.017(8) 0.003(9) 0.005(8) O57 0.15(3) 0.16(3) 0.13(3) -0.07(2) 0.04(2) -0.02(3) O58 0.142(11) 0.133(12) 0.181(12) 0.035(11) 0.019(10) -0.042(11) O59 0.141(12) 0.144(12) 0.170(12) 0.032(10) 0.002(11) -0.057(11) O60 0.173(15) 0.156(14) 0.193(15) 0.047(12) -0.034(13) -0.074(13) O61 0.031(10) 0.017(8) 0.070(12) 0.000(8) 0.014(8) 0.000(8) O62 0.093(14) 0.062(13) 0.049(13) -0.010(10) 0.039(11) 0.008(12) O63 0.118(16) 0.074(14) 0.074(14) -0.015(12) 0.059(13) -0.012(13) O100 0.08(2) 0.09(2) 0.13(3) 0.005(17) -0.004(18) -0.026(17) O102 0.08(2) 0.08(2) 0.07(2) 0.056(19) 0.037(19) -0.004(19) O103 0.10(2) 0.11(2) 0.08(2) 0.05(2) 0.02(2) -0.02(2) O105 0.24(5) 0.20(4) 0.21(5) 0.07(4) 0.12(4) 0.00(4) O118 0.44(7) 0.10(2) 0.049(19) -0.028(17) -0.01(3) -0.10(3) O123 0.12(3) 0.12(3) 0.10(3) -0.06(2) 0.03(2) -0.01(2) O126 0.13(2) 0.066(17) 0.046(15) -0.001(12) -0.008(14) 0.020(15) O128 0.18(4) 0.10(3) 0.25(5) 0.03(3) -0.03(3) 0.04(3) O129 0.19(6) 0.29(7) 0.40(9) 0.21(7) 0.10(6) 0.09(5) N1 0.078(17) 0.082(17) 0.073(17) 0.051(16) 0.036(15) 0.012(15) N2 0.142(11) 0.139(11) 0.176(11) 0.035(10) 0.010(10) -0.053(11) N3 0.072(12) 0.036(10) 0.070(12) 0.002(10) 0.014(9) -0.004(10) C1 0.051(15) 0.082(15) 0.057(13) 0.007(11) -0.003(10) -0.025(12) C2 0.041(14) 0.107(19) 0.065(14) -0.012(13) 0.007(12) -0.037(15) C3 0.089(19) 0.095(17) 0.038(12) 0.014(11) -0.004(11) 0.027(15) C4 0.073(17) 0.095(17) 0.031(11) 0.007(11) -0.001(10) 0.011(14) C5 0.066(15) 0.075(14) 0.044(12) -0.002(10) -0.005(11) 0.013(13) C6 0.053(14) 0.090(16) 0.043(12) 0.007(11) 0.003(9) -0.026(12) C7 0.039(11) 0.060(13) 0.075(13) 0.011(12) -0.012(10) 0.008(9) C8 0.072(16) 0.066(14) 0.051(12) 0.003(10) -0.012(12) -0.011(13) C9 0.060(16) 0.061(14) 0.056(13) 0.008(11) -0.009(11) -0.009(12) C10 0.054(17) 0.089(17) 0.075(15) 0.025(14) -0.014(13) -0.009(14) C11 0.040(15) 0.100(17) 0.075(15) 0.016(13) 0.002(12) 0.004(14) C12 0.030(13) 0.093(16) 0.068(14) 0.019(12) -0.006(10) 0.015(12) C13 0.065(15) 0.061(13) 0.046(12) -0.005(10) 0.008(10) -0.003(11) C14 0.065(14) 0.075(13) 0.060(13) 0.022(10) -0.015(11) -0.026(11) C15 0.074(14) 0.053(13) 0.081(18) -0.007(12) 0.005(12) -0.002(12) C16 0.102(17) 0.095(18) 0.056(17) -0.008(15) -0.035(14) 0.007(15) C17 0.117(19) 0.12(2) 0.041(16) 0.011(16) 0.009(14) 0.012(17) C18 0.069(15) 0.058(15) 0.11(3) -0.002(15) 0.014(15) 0.000(12) C19 0.075(14) 0.069(15) 0.067(17) -0.018(14) -0.006(13) 0.004(12) C20 0.084(15) 0.082(16) 0.053(14) 0.013(12) -0.003(11) 0.000(13) C21 0.056(12) 0.088(16) 0.054(13) -0.006(10) 0.011(10) 0.006(13) C22 0.055(13) 0.088(16) 0.055(16) -0.002(13) 0.002(12) -0.021(12) C23 0.075(15) 0.16(3) 0.032(15) -0.023(17) 0.009(13) -0.069(17) C24 0.091(17) 0.075(17) 0.10(2) -0.046(17) 0.028(15) 0.020(14) C25 0.054(13) 0.067(15) 0.11(2) 0.010(16) -0.001(13) 0.010(11) C26 0.062(13) 0.090(17) 0.064(17) 0.016(14) -0.025(12) -0.005(13) C27 0.044(12) 0.078(16) 0.075(18) 0.013(12) -0.012(11) -0.012(11) C28 0.079(16) 0.072(13) 0.060(15) 0.008(11) -0.014(12) -0.002(12) C29 0.065(13) 0.074(14) 0.070(14) -0.009(11) -0.016(11) 0.013(10) C30 0.123(19) 0.083(16) 0.070(15) 0.020(12) -0.013(14) 0.002(13) C31 0.118(19) 0.114(19) 0.097(18) 0.037(15) -0.002(15) 0.003(15) C32 0.24(4) 0.17(3) 0.11(2) 0.06(2) 0.00(2) -0.01(3) C33 0.069(14) 0.084(14) 0.082(15) 0.003(12) 0.007(12) -0.004(11) C34 0.069(13) 0.104(16) 0.058(13) 0.019(12) -0.006(11) 0.022(12) C35 0.15(2) 0.13(2) 0.11(2) 0.072(17) 0.018(18) 0.018(18) C36 0.14(2) 0.14(2) 0.12(2) 0.015(18) -0.035(18) 0.020(19) C37 0.048(12) 0.114(17) 0.080(15) 0.006(12) -0.005(11) 0.021(13) C38 0.067(15) 0.13(2) 0.13(2) 0.035(16) -0.020(14) -0.035(15) C39 0.044(14) 0.13(2) 0.23(3) 0.04(2) -0.047(18) -0.057(15) C40 0.15(3) 0.29(5) 0.17(3) 0.02(3) -0.03(2) 0.07(3) C41 0.088(16) 0.121(18) 0.061(14) -0.002(12) -0.008(12) -0.038(14) C42 0.073(15) 0.14(2) 0.112(19) 0.007(15) -0.035(14) -0.037(16) C43 0.21(4) 0.60(11) 0.24(5) 0.15(6) -0.09(4) -0.29(6) C44 0.46(9) 0.34(7) 0.13(4) 0.08(4) -0.02(4) 0.12(7) C45 0.067(13) 0.060(14) 0.062(17) 0.002(13) 0.004(11) 0.011(11) C46 0.068(13) 0.105(19) 0.036(14) -0.030(15) -0.005(10) 0.022(13) C47 0.060(12) 0.064(15) 0.062(17) 0.003(15) 0.016(11) 0.005(11) C48 0.063(13) 0.053(15) 0.070(18) 0.006(14) 0.012(11) -0.004(11) C49 0.062(13) 0.088(18) 0.059(16) 0.004(14) -0.008(11) 0.029(12) C50 0.073(13) 0.057(12) 0.051(14) -0.010(12) -0.008(10) 0.008(10) C51 0.053(12) 0.084(14) 0.056(13) 0.003(11) 0.000(9) 0.018(10) C52 0.11(2) 0.048(13) 0.050(13) -0.021(11) 0.026(13) 0.002(13) C53 0.086(19) 0.058(14) 0.054(13) -0.011(12) 0.009(13) -0.008(14) C54 0.043(14) 0.067(14) 0.061(14) -0.009(11) -0.009(12) 0.002(13) C55 0.056(16) 0.077(15) 0.055(14) -0.008(12) -0.029(11) 0.020(13) C56 0.075(17) 0.068(14) 0.044(12) -0.002(11) 0.004(11) -0.004(13) C57 0.072(16) 0.051(12) 0.076(14) 0.001(10) -0.002(13) 0.011(13) C58 0.224(18) 0.050(11) 0.076(11) -0.021(9) 0.006(12) 0.053(12) C59 0.247(18) 0.071(10) 0.092(11) -0.020(9) 0.007(12) 0.046(11) C60 0.268(19) 0.098(11) 0.107(12) -0.022(10) 0.008(13) 0.047(13) C61 0.31(3) 0.141(17) 0.141(18) -0.031(16) 0.028(19) 0.064(19) C70 0.160(17) 0.085(13) 0.076(12) 0.016(10) 0.007(12) -0.005(12) C71 0.177(17) 0.094(13) 0.095(12) 0.014(10) 0.006(12) -0.004(12) C73 0.183(19) 0.108(15) 0.101(15) 0.018(13) 0.006(14) -0.007(14) C74 0.19(3) 0.12(2) 0.13(2) 0.02(2) 0.01(2) 0.00(2) C80 0.057(13) 0.082(19) 0.075(18) -0.028(15) -0.010(11) 0.026(13) C81 0.066(14) 0.046(15) 0.10(2) -0.020(16) -0.009(13) 0.007(12) C82 0.039(12) 0.044(14) 0.15(3) -0.012(18) -0.023(14) -0.002(10) C83 0.054(13) 0.070(19) 0.12(2) 0.034(18) 0.005(14) -0.004(12) C84 0.071(15) 0.073(19) 0.11(2) 0.010(18) -0.004(14) 0.021(14) C85 0.091(16) 0.066(15) 0.083(19) -0.013(16) -0.014(14) 0.021(12) C86 0.084(17) 0.039(14) 0.13(2) 0.005(13) -0.021(14) 0.009(11) C87 0.067(16) 0.060(15) 0.094(16) 0.023(12) 0.008(12) 0.010(12) C88 0.050(16) 0.043(14) 0.14(2) 0.006(13) -0.003(14) 0.023(13) C89 0.081(18) 0.048(14) 0.077(15) -0.006(11) -0.025(13) -0.005(14) C90 0.08(2) 0.053(14) 0.088(16) -0.005(12) -0.008(14) -0.003(14) C91 0.038(14) 0.088(18) 0.093(17) 0.027(14) -0.004(11) 0.000(13) C92 0.10(2) 0.072(15) 0.087(16) 0.012(11) -0.035(14) -0.016(15) C93 0.13(2) 0.064(18) 0.13(2) 0.030(15) -0.012(17) 0.028(14) C94 0.19(3) 0.062(18) 0.25(4) 0.00(2) 0.01(3) 0.025(19) C98 0.088(16) 0.055(13) 0.055(14) 0.011(10) 0.006(11) -0.005(11) C110 0.102(13) 0.084(11) 0.158(15) -0.011(12) -0.018(12) -0.038(11) C111 0.119(11) 0.098(10) 0.168(14) -0.012(10) -0.020(11) -0.037(10) C112 0.138(12) 0.115(11) 0.178(14) -0.005(11) -0.017(11) -0.033(11) C113 0.148(13) 0.121(12) 0.182(15) 0.005(12) -0.011(12) -0.030(12) C114 0.137(18) 0.130(17) 0.180(19) 0.027(16) 0.005(16) -0.036(15) C120 0.079(16) 0.066(14) 0.041(12) 0.034(10) 0.004(11) 0.002(14) C121 0.09(2) 0.056(14) 0.046(13) 0.024(10) 0.019(12) 0.000(14) C122 0.025(13) 0.13(2) 0.092(16) 0.005(16) 0.013(11) -0.020(14) C123 0.074(18) 0.105(18) 0.049(13) 0.002(12) 0.010(12) 0.017(15) C124 0.045(15) 0.116(19) 0.070(15) 0.001(14) 0.010(11) 0.024(13) C125 0.094(18) 0.066(14) 0.063(13) 0.026(12) 0.021(12) 0.007(13) C126 0.053(13) 0.132(18) 0.062(14) -0.002(12) 0.015(11) 0.002(12) C127 0.055(8) 0.108(10) 0.062(9) 0.018(8) 0.003(7) 0.022(8) C128 0.061(8) 0.105(10) 0.062(9) 0.017(8) -0.006(8) 0.017(8) C129 0.063(8) 0.105(10) 0.062(9) 0.004(8) -0.011(8) 0.017(8) C130 0.060(9) 0.107(10) 0.058(9) 0.004(8) -0.005(7) 0.020(8) C131 0.055(8) 0.109(10) 0.062(9) 0.011(8) 0.005(7) 0.021(8) C132 0.051(8) 0.110(10) 0.061(9) 0.015(8) 0.006(7) 0.024(7) C133 0.070(14) 0.122(19) 0.060(14) -0.002(12) -0.004(11) 0.005(15) C134 0.041(12) 0.093(16) 0.078(18) 0.016(15) -0.007(12) 0.017(12) C135 0.052(13) 0.12(2) 0.07(2) -0.009(18) 0.006(14) -0.010(14) C136 0.089(17) 0.086(17) 0.07(2) 0.016(15) 0.017(14) 0.012(15) C137 0.063(15) 0.097(19) 0.11(2) 0.025(18) -0.010(15) -0.002(14) C138 0.070(15) 0.14(2) 0.047(15) -0.010(16) 0.003(13) -0.006(16) C139 0.045(13) 0.104(18) 0.09(2) -0.006(15) 0.004(12) 0.019(13) C140 0.069(15) 0.118(18) 0.079(16) 0.013(13) 0.006(12) 0.007(13) C141 0.038(15) 0.13(2) 0.099(19) 0.043(17) 0.001(13) -0.022(15) C142 0.08(2) 0.094(17) 0.069(15) -0.020(13) 0.015(13) -0.008(15) C143 0.030(14) 0.091(16) 0.096(17) -0.006(14) 0.003(13) -0.006(13) C144 0.057(17) 0.083(16) 0.065(14) 0.009(12) 0.015(12) 0.009(13) C145 0.095(19) 0.062(14) 0.059(14) 0.021(11) 0.009(14) -0.004(14) C146 0.09(2) 0.093(17) 0.065(15) -0.004(13) 0.014(14) -0.008(15) C147 0.052(13) 0.13(2) 0.069(14) -0.012(16) 0.005(10) -0.009(12) C148 0.133(15) 0.133(15) 0.118(15) 0.016(13) 0.008(14) 0.027(13) C149 0.145(14) 0.145(15) 0.136(14) 0.018(13) 0.007(13) 0.020(13) C150 0.160(15) 0.155(16) 0.149(15) 0.020(14) 0.008(14) 0.019(14) C151 0.17(2) 0.16(2) 0.14(2) 0.02(2) 0.03(2) 0.01(2) C152 0.18(2) 0.16(2) 0.17(2) 0.02(2) -0.01(2) 0.01(2) C160 0.065(14) 0.29(3) 0.093(14) -0.017(16) 0.011(12) -0.021(15) C161 0.064(14) 0.30(3) 0.094(14) -0.010(17) 0.003(12) -0.018(16) C162 0.064(15) 0.30(3) 0.095(14) -0.005(17) 0.003(13) -0.015(17) C163 0.074(17) 0.30(3) 0.092(17) -0.01(2) 0.002(15) -0.02(2) C164 0.070(15) 0.30(3) 0.097(14) -0.005(17) 0.004(13) -0.015(17) C165 0.080(17) 0.30(3) 0.099(17) 0.00(2) 0.000(16) -0.01(2) C170 0.061(14) 0.18(2) 0.116(18) 0.034(16) 0.030(13) -0.026(14) C171 0.09(3) 0.20(4) 0.12(3) 0.03(3) 0.00(2) -0.03(3) C172 0.13(4) 0.27(5) 0.15(4) 0.03(4) 0.00(3) -0.03(4) C173 0.14(5) 0.24(6) 0.23(5) 0.01(5) 0.03(4) -0.07(4) C174 0.10(3) 0.25(4) 0.16(3) 0.04(3) 0.01(3) -0.02(3) C175 0.17(4) 0.29(5) 0.22(5) 0.03(4) 0.01(4) -0.02(4) C176 0.23(6) 0.35(7) 0.26(6) 0.03(6) 0.04(5) -0.03(6) C180 0.110(14) 0.159(18) 0.132(18) 0.008(12) 0.059(13) -0.019(14) C181 0.114(15) 0.168(19) 0.141(19) 0.005(14) 0.057(15) -0.017(16) C182 0.118(17) 0.18(2) 0.15(2) 0.005(16) 0.054(16) -0.018(18) C183 0.117(15) 0.154(19) 0.134(19) 0.017(13) 0.063(14) -0.019(15) C184 0.131(17) 0.16(2) 0.14(2) 0.022(15) 0.065(16) -0.018(17) C185 0.16(2) 0.16(3) 0.16(3) 0.02(2) 0.07(2) -0.01(2) C186 0.14(2) 0.20(3) 0.17(3) 0.00(2) 0.05(2) -0.02(2) C200 0.030(19) 0.10(3) 0.06(2) 0.00(2) 0.018(17) 0.021(19) C71' 0.177(17) 0.094(13) 0.095(12) 0.014(10) 0.006(12) -0.004(12) C94' 0.19(3) 0.062(18) 0.25(4) 0.00(2) 0.01(3) 0.025(19) C15X 0.160(15) 0.155(16) 0.149(15) 0.020(14) 0.008(14) 0.019(14) C17X 0.061(14) 0.18(2) 0.116(18) 0.034(16) 0.030(13) -0.026(14) C16Y 0.065(14) 0.29(3) 0.093(14) -0.017(16) 0.011(12) -0.021(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.6209 1.4088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.1381 1.8720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O8 Cd1 O20 81.6(5) . . O8 Cd1 O7 70.0(5) . . O20 Cd1 O7 112.4(5) . . O8 Cd1 O21 116.0(5) . . O20 Cd1 O21 70.0(5) . . O7 Cd1 O21 70.2(5) . . O8 Cd1 O56 97.6(9) . . O20 Cd1 O56 152.6(11) . . O7 Cd1 O56 92.7(11) . . O21 Cd1 O56 132.1(10) . . O8 Cd1 O55 92.3(16) . . O20 Cd1 O55 89.1(16) . . O7 Cd1 O55 148.8(16) . . O21 Cd1 O55 140.6(16) . . O56 Cd1 O55 63.5(19) . . O1S Cd2 O58 92.4(15) . . O1S Cd2 O29 103.7(14) . 2_655 O58 Cd2 O29 106.2(6) . 2_655 O1S Cd2 O61 61.4(14) . . O58 Cd2 O61 150.3(7) . . O29 Cd2 O61 94.3(6) 2_655 . O1S Cd2 O11 120.9(15) . . O58 Cd2 O11 88.2(6) . . O29 Cd2 O11 132.6(5) 2_655 . O61 Cd2 O11 93.6(6) . . O1S Cd2 O10 53.9(14) . . O58 Cd2 O10 73.7(6) . . O29 Cd2 O10 157.2(5) 2_655 . O61 Cd2 O10 79.0(5) . . O11 Cd2 O10 70.0(5) . . O1S Cd2 O30 39.2(14) . 2_655 O58 Cd2 O30 81.2(6) . 2_655 O29 Cd2 O30 71.2(5) 2_655 2_655 O61 Cd2 O30 85.5(5) . 2_655 O11 Cd2 O30 156.1(5) . 2_655 O10 Cd2 O30 86.4(5) . 2_655 O1S Cd2 O14 132.9(14) . 2_655 O58 Cd2 O14 134.7(6) . 2_655 O29 Cd2 O14 66.8(5) 2_655 2_655 O61 Cd2 O14 73.1(5) . 2_655 O11 Cd2 O14 71.1(4) . 2_655 O10 Cd2 O14 129.8(4) . 2_655 O30 Cd2 O14 130.6(4) 2_655 2_655 O1S Cd2 O59 141.0(15) . . O58 Cd2 O59 52.4(6) . . O29 Cd2 O59 75.6(6) 2_655 . O61 Cd2 O59 156.7(6) . . O11 Cd2 O59 79.0(6) . . O10 Cd2 O59 117.9(5) . . O30 Cd2 O59 110.1(6) 2_655 . O14 Cd2 O59 83.6(6) 2_655 . O18 Ga1 O1 94.4(6) . . O18 Ga1 O2 175.7(5) . . O1 Ga1 O2 86.4(5) . . O18 Ga1 O17 86.9(5) . . O1 Ga1 O17 178.1(6) . . O2 Ga1 O17 92.3(5) . . O18 Ga1 O37 93.9(5) . . O1 Ga1 O37 89.6(6) . . O2 Ga1 O37 90.4(6) . . O17 Ga1 O37 88.9(5) . . O18 Ga1 O38 89.9(5) . . O1 Ga1 O38 93.8(5) . . O2 Ga1 O38 85.9(5) . . O17 Ga1 O38 87.6(5) . . O37 Ga1 O38 174.8(6) . . O40 Ga2 O26 89.9(5) . . O40 Ga2 O2 91.9(5) . . O26 Ga2 O2 96.6(5) . . O40 Ga2 O3 95.8(5) . . O26 Ga2 O3 173.1(5) . . O2 Ga2 O3 87.1(5) . . O40 Ga2 O39 177.3(5) . . O26 Ga2 O39 87.5(5) . . O2 Ga2 O39 89.3(5) . . O3 Ga2 O39 86.8(5) . . O40 Ga2 O25 92.4(5) . . O26 Ga2 O25 86.2(5) . . O2 Ga2 O25 174.9(5) . . O3 Ga2 O25 89.7(5) . . O39 Ga2 O25 86.6(5) . . O27 Ga3 O16 93.2(6) . . O27 Ga3 O17 177.5(5) . . O16 Ga3 O17 87.0(5) . . O27 Ga3 O26 85.7(5) . . O16 Ga3 O26 175.7(5) . . O17 Ga3 O26 94.4(5) . . O27 Ga3 O41 89.2(5) . . O16 Ga3 O41 93.2(5) . . O17 Ga3 O41 88.3(5) . . O26 Ga3 O41 90.9(5) . . O27 Ga3 O42 93.3(5) . . O16 Ga3 O42 92.7(5) . . O17 Ga3 O42 89.2(5) . . O26 Ga3 O42 83.2(5) . . O41 Ga3 O42 173.4(5) . . O43 Ga4 O36 89.5(5) . . O43 Ga4 O5 88.3(5) . . O36 Ga4 O5 177.7(6) . . O43 Ga4 O4 89.2(5) . . O36 Ga4 O4 91.8(5) . . O5 Ga4 O4 87.6(5) . . O43 Ga4 O44 179.3(6) . . O36 Ga4 O44 90.5(5) . . O5 Ga4 O44 91.7(6) . . O4 Ga4 O44 91.5(5) . . O43 Ga4 O35 89.4(5) . . O36 Ga4 O35 86.6(5) . . O5 Ga4 O35 94.0(5) . . O4 Ga4 O35 177.9(5) . . O44 Ga4 O35 89.9(6) . . O45 Ga5 O24 87.3(5) . . O45 Ga5 O34 90.1(6) . . O24 Ga5 O34 92.4(6) . . O45 Ga5 O35 89.8(6) . . O24 Ga5 O35 176.0(6) . . O34 Ga5 O35 84.8(6) . . O45 Ga5 O46 178.1(6) . . O24 Ga5 O46 92.3(6) . . O34 Ga5 O46 91.8(6) . . O35 Ga5 O46 90.7(6) . . O45 Ga5 O23 89.4(6) . . O24 Ga5 O23 86.4(5) . . O34 Ga5 O23 178.7(6) . . O35 Ga5 O23 96.3(6) . . O46 Ga5 O23 88.7(6) . . O47 Ga6 O22 92.4(6) . . O47 Ga6 O6 93.7(6) . . O22 Ga6 O6 91.8(6) . . O47 Ga6 O23 91.6(6) . . O22 Ga6 O23 87.0(6) . . O6 Ga6 O23 174.6(6) . . O47 Ga6 O5 91.1(6) . . O22 Ga6 O5 176.2(6) . . O6 Ga6 O5 86.4(5) . . O23 Ga6 O5 94.4(6) . . O47 Ga6 O48 177.9(6) . . O22 Ga6 O48 85.9(6) . . O6 Ga6 O48 87.4(6) . . O23 Ga6 O48 87.2(6) . . O5 Ga6 O48 90.7(6) . . O31 Ga7 O9 94.6(6) 2_655 . O31 Ga7 O49 92.3(6) 2_655 . O9 Ga7 O49 94.7(6) . . O31 Ga7 O8 177.5(6) 2_655 . O9 Ga7 O8 87.9(6) . . O49 Ga7 O8 87.2(7) . . O31 Ga7 O50 90.8(6) 2_655 . O9 Ga7 O50 92.0(6) . . O49 Ga7 O50 172.4(7) . . O8 Ga7 O50 89.4(7) . . O31 Ga7 O32 86.0(6) 2_655 2_655 O9 Ga7 O32 179.2(6) . 2_655 O49 Ga7 O32 85.9(6) . 2_655 O8 Ga7 O32 91.5(6) . 2_655 O50 Ga7 O32 87.4(6) . 2_655 O51 Ga8 O20 95.5(7) . . O51 Ga8 O7 83.4(7) . . O20 Ga8 O7 177.6(8) . . O51 Ga8 O21 92.9(7) . . O20 Ga8 O21 87.3(7) . . O7 Ga8 O21 90.6(7) . . O51 Ga8 O8 89.1(7) . . O20 Ga8 O8 96.8(7) . . O7 Ga8 O8 85.3(6) . . O21 Ga8 O8 175.2(8) . . O54 Ga9 O20 88.7(6) . . O54 Ga9 O32 88.8(5) . 2_655 O20 Ga9 O32 98.9(6) . 2_655 O54 Ga9 O53 178.9(7) . . O20 Ga9 O53 92.3(6) . . O32 Ga9 O53 90.7(6) 2_655 . O54 Ga9 O33 87.6(6) . 2_655 O20 Ga9 O33 173.5(6) . 2_655 O32 Ga9 O33 86.4(6) 2_655 2_655 O53 Ga9 O33 91.4(6) . 2_655 O54 Ga9 O19 86.8(5) . . O20 Ga9 O19 86.4(6) . . O32 Ga9 O19 173.0(6) 2_655 . O53 Ga9 O19 93.7(6) . . O33 Ga9 O19 88.0(6) 2_655 . C2 O1 Ga1 111.4(11) . . C3 O2 Ga1 104.9(12) . . C3 O2 Ga2 110.3(12) . . Ga1 O2 Ga2 144.2(7) . . C4 O3 Ga2 108.8(10) . . C9 O4 Ga4 109.0(11) . . C10 O5 Ga4 107.8(13) . . C10 O5 Ga6 105.8(13) . . Ga4 O5 Ga6 146.1(7) . . C11 O6 Ga6 110.6(11) . . C16 O7 Ga8 109.6(13) . . C16 O7 Cd1 106.7(11) . . C17 O8 Ga8 109.3(14) . . C17 O8 Ga7 102.9(14) . . Ga8 O8 Ga7 145.4(8) . . C17 O8 Cd1 113.1(13) . . Ga7 O8 Cd1 137.0(8) . . C18 O9 Ga7 110.2(13) . . C23 O10 Cd2 113.6(15) . . C24 O11 Cd2 117.6(13) . . C47 O14 Cd2 139.7(11) . 2_655 C53 O16 Ga3 109.1(11) . . C54 O17 Ga3 105.8(11) . . C54 O17 Ga1 106.1(11) . . Ga3 O17 Ga1 146.7(7) . . C55 O18 Ga1 110.3(13) . . C81 O19 Ga9 108.6(13) . . C82 O20 Ga8 109.5(16) . . C82 O20 Ga9 107.6(16) . . Ga8 O20 Ga9 141.7(8) . . C82 O20 Cd1 112.6(15) . . Ga9 O20 Cd1 131.9(7) . . C83 O21 Ga8 108.7(14) . . C83 O21 Cd1 107.4(12) . . C88 O22 Ga6 109.7(12) . . C89 O23 Ga6 106.2(12) . . C89 O23 Ga5 109.1(12) . . Ga6 O23 Ga5 143.8(8) . . C90 O24 Ga5 108.2(12) . . C121 O25 Ga2 108.5(12) . . C122 O26 Ga2 105.6(12) . . C122 O26 Ga3 109.5(12) . . Ga2 O26 Ga3 139.3(7) . . C123 O27 Ga3 112.1(12) . . C129 O29 Cd2 116.3(12) . 2_655 C130 O30 O1S 149.2(19) . 2_655 C130 O30 Cd2 114.6(12) . 2_655 O1S O30 Cd2 42.1(15) 2_655 2_655 C135 O31 Ga7 110.1(14) . 2_655 C136 O32 Ga9 108.8(14) . 2_655 C136 O32 Ga7 106.7(13) . 2_655 Ga9 O32 Ga7 144.2(9) 2_655 2_655 C137 O33 Ga9 109.6(14) . 2_655 C142 O34 Ga5 109.7(13) . . C143 O35 Ga5 108.0(12) . . C143 O35 Ga4 107.8(12) . . Ga5 O35 Ga4 144.0(8) . . C144 O36 Ga4 107.7(12) . . N6 O48 Ga6 139(2) . . N6 O56 Cd1 97(3) . . N2 O58 Cd2 103.2(16) . . N2 O59 Cd2 86.8(14) . . N3 O61 Cd2 123.2(15) . . O126 O119 O125 111(3) 5_676 5_676 O121 O123 C205 169(4) 5_676 . O102 N1 O103 115(4) . . O102 N1 O101 125(4) . . O103 N1 O101 120(4) . . O58 N2 O59 117(2) . . O58 N2 O60 119(2) . . O59 N2 O60 124(2) . . O63 N3 O61 119(2) . . O63 N3 O62 116(2) . . O61 N3 O62 125(2) . . O48 N6 O56 124(3) . . O48 N6 O57 112(3) . . O56 N6 O57 124(3) . . C6 C1 C2 119.5(17) . . C6 C1 C28 123.3(18) . . C2 C1 C28 117.1(18) . . O1 C2 C3 117.8(19) . . O1 C2 C1 126.9(17) . . C3 C2 C1 115(2) . . C2 C3 O2 118.9(19) . . C2 C3 C4 128(2) . . O2 C3 C4 113.1(19) . . O3 C4 C5 126.3(18) . . O3 C4 C3 120.3(17) . . C5 C4 C3 113.4(19) . . C6 C5 C4 120.4(18) . . C6 C5 C7 121.9(17) . . C4 C5 C7 117.7(18) . . C5 C6 C1 123.6(17) . . C5 C6 H6 118.2 . . C1 C6 H6 118.2 . . C5 C7 C29 118.5(15) . . C5 C7 C8 110.8(14) . . C29 C7 C8 112.5(14) . . C5 C7 H7 104.5 . . C29 C7 H7 104.5 . . C8 C7 H7 104.5 . . C9 C8 C13 120.6(18) . . C9 C8 C7 119(2) . . C13 C8 C7 120.1(17) . . C8 C9 C10 117.9(19) . . C8 C9 O4 126(2) . . C10 C9 O4 116.5(17) . . C11 C10 C9 123.5(19) . . C11 C10 O5 117(2) . . C9 C10 O5 119(2) . . O6 C11 C10 118.6(19) . . O6 C11 C12 124.7(19) . . C10 C11 C12 117(2) . . C13 C12 C11 119.6(18) . . C13 C12 C14 123.0(18) . . C11 C12 C14 117.4(19) . . C8 C13 C12 121.4(17) . . C8 C13 H13 119.3 . . C12 C13 H13 119.3 . . C12 C14 C33 116.3(16) . . C12 C14 C15 106.9(14) . . C33 C14 C15 116.1(15) . . C12 C14 H14 105.5 . . C33 C14 H14 105.5 . . C15 C14 H14 105.5 . . C20 C15 C16 117.7(19) . . C20 C15 C14 120.5(18) . . C16 C15 C14 122(2) . . C17 C16 C15 121(2) . . C17 C16 O7 118(2) . . C15 C16 O7 121(2) . . C16 C17 O8 117(2) . . C16 C17 C18 121(2) . . O8 C17 C18 122(2) . . O9 C18 C19 129(2) . . O9 C18 C17 114(2) . . C19 C18 C17 117(2) . . C18 C19 C20 119.3(19) . . C18 C19 C21 115(2) . . C20 C19 C21 125.4(19) . . C15 C20 C19 123.0(18) . . C15 C20 H20 118.5 . . C19 C20 H20 118.5 . . C22 C21 C37 113.2(16) . . C22 C21 C19 109.1(14) . . C37 C21 C19 110.4(16) . . C22 C21 H21 108.0 . . C37 C21 H21 108.0 . . C19 C21 H21 108.0 . . C27 C22 C23 115(2) . . C27 C22 C21 123.6(19) . . C23 C22 C21 121(2) . . C24 C23 O10 117(2) . . C24 C23 C22 125(2) . . O10 C23 C22 118(3) . . O11 C24 C23 122(2) . . O11 C24 C25 123(2) . . C23 C24 C25 116(2) . . O12 C25 C24 114(2) . . O12 C25 C26 121(2) . . C24 C25 C26 124(2) . . C25 C26 C27 115(2) . . C25 C26 C28 122(2) . . C27 C26 C28 123.0(18) . . C22 C27 C26 124.1(18) . . C22 C27 H27 117.9 . . C26 C27 H27 117.9 . . C1 C28 C41 117.9(17) . . C1 C28 C26 108.9(15) . . C41 C28 C26 112.0(17) . . C1 C28 H28 105.7 . . C41 C28 H28 105.7 . . C26 C28 H28 105.7 . . C30 C29 C7 116.6(15) . . C30 C29 H29A 108.1 . . C7 C29 H29A 108.1 . . C30 C29 H29B 108.1 . . C7 C29 H29B 108.1 . . H29A C29 H29B 107.3 . . C29 C30 C31 111.1(15) . . C29 C30 H30A 109.4 . . C31 C30 H30A 109.4 . . C29 C30 H30B 109.4 . . C31 C30 H30B 109.4 . . H30A C30 H30B 108.0 . . C30 C31 C32 107.4(15) . . C30 C31 H31A 110.2 . . C32 C31 H31A 110.2 . . C30 C31 H31B 110.2 . . C32 C31 H31B 110.2 . . H31A C31 H31B 108.5 . . C31 C32 H32A 109.5 . . C31 C32 H32B 109.5 . . H32A C32 H32B 109.5 . . C31 C32 H32C 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . C34 C33 C14 112.2(15) . . C34 C33 H33A 109.2 . . C14 C33 H33A 109.2 . . C34 C33 H33B 109.2 . . C14 C33 H33B 109.2 . . H33A C33 H33B 107.9 . . C33 C34 C35 107.9(14) . . C33 C34 H34A 110.1 . . C35 C34 H34A 110.1 . . C33 C34 H34B 110.1 . . C35 C34 H34B 110.1 . . H34A C34 H34B 108.4 . . C34 C35 C36 104.4(14) . . C34 C35 H35A 110.9 . . C36 C35 H35A 110.9 . . C34 C35 H35B 110.9 . . C36 C35 H35B 110.9 . . H35A C35 H35B 108.9 . . C35 C36 H36A 109.5 . . C35 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . C35 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . C21 C37 C38 112.9(16) . . C21 C37 H37A 109.0 . . C38 C37 H37A 109.0 . . C21 C37 H37B 109.0 . . C38 C37 H37B 109.0 . . H37A C37 H37B 107.8 . . C39 C38 C37 110.8(18) . . C39 C38 H38A 109.5 . . C37 C38 H38A 109.5 . . C39 C38 H38B 109.5 . . C37 C38 H38B 109.5 . . H38A C38 H38B 108.1 . . C40 C39 C38 110(2) . . C40 C39 H39A 109.6 . . C38 C39 H39A 109.6 . . C40 C39 H39B 109.6 . . C38 C39 H39B 109.6 . . H39A C39 H39B 108.1 . . C39 C40 H40A 109.5 . . C39 C40 H40B 109.5 . . H40A C40 H40B 109.5 . . C39 C40 H40C 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C42 C41 C28 117.0(17) . . C42 C41 H41A 108.0 . . C28 C41 H41A 108.0 . . C42 C41 H41B 108.0 . . C28 C41 H41B 108.0 . . H41A C41 H41B 107.3 . . C41 C42 C43 107.4(16) . . C41 C42 H42A 110.2 . . C43 C42 H42A 110.2 . . C41 C42 H42B 110.2 . . C43 C42 H42B 110.2 . . H42A C42 H42B 108.5 . . C42 C43 C44 104.2(17) . . C42 C43 H43A 110.9 . . C44 C43 H43A 110.9 . . C42 C43 H43B 110.9 . . C44 C43 H43B 110.9 . . H43A C43 H43B 108.9 . . C43 C44 H44A 109.5 . . C43 C44 H44B 109.5 . . H44A C44 H44B 109.5 . . C43 C44 H44C 109.5 . . H44A C44 H44C 109.5 . . H44B C44 H44C 109.5 . . C50 C45 C98 127.3(17) . . C50 C45 C46 111.9(16) . . C98 C45 C46 120.7(18) . . C47 C46 O13 113(2) . . C47 C46 C45 126.0(17) . . O13 C46 C45 121(2) . . O14 C47 C46 122(2) . . O14 C47 C48 120.6(19) . . C46 C47 C48 117.8(19) . . C49 C48 O15 123(2) . . C49 C48 C47 121.5(19) . . O15 C48 C47 115.7(19) . . C48 C49 C50 118.3(18) . . C48 C49 C51 123(2) . . C50 C49 C51 119(2) . . C45 C50 C49 124.2(17) . . C45 C50 H50 117.9 . . C49 C50 H50 117.9 . . C58 C51 C49 114.5(14) . . C58 C51 C52 112.5(16) . . C49 C51 C52 108.2(12) . . C58 C51 H51 107.1 . . C49 C51 H51 107.1 . . C52 C51 H51 107.1 . . C57 C52 C53 118(2) . . C57 C52 C51 122.9(19) . . C53 C52 C51 119(2) . . O16 C53 C54 117.5(19) . . O16 C53 C52 123(2) . . C54 C53 C52 120(2) . . C55 C54 C53 119.6(19) . . C55 C54 O17 120.8(18) . . C53 C54 O17 119.6(19) . . C54 C55 C56 122.8(17) . . C54 C55 O18 116(2) . . C56 C55 O18 121(2) . . C57 C56 C55 116.4(18) . . C57 C56 C98 121(2) . 2_655 C55 C56 C98 122(2) . 2_655 C52 C57 C56 123.2(19) . . C52 C57 H57 118.4 . . C56 C57 H57 118.4 . . C59 C58 C51 107.5(13) . . C59 C58 H58A 110.2 . . C51 C58 H58A 110.2 . . C59 C58 H58B 110.2 . . C51 C58 H58B 110.2 . . H58A C58 H58B 108.5 . . C60 C59 C58 108.7(16) . . C60 C59 H59A 109.9 . . C58 C59 H59A 109.9 . . C60 C59 H59B 109.9 . . C58 C59 H59B 109.9 . . H59A C59 H59B 108.3 . . C59 C60 C61 109.3(18) . . C59 C60 H60A 109.8 . . C61 C60 H60A 109.8 . . C59 C60 H60B 109.8 . . C61 C60 H60B 109.8 . . H60A C60 H60B 108.3 . . C60 C61 H61A 109.5 . . C60 C61 H61B 109.5 . . H61A C61 H61B 109.5 . . C60 C61 H61C 109.5 . . H61A C61 H61C 109.5 . . H61B C61 H61C 109.5 . . C98 C70 C71 111.1(15) . . C98 C70 H70A 109.4 . . C71 C70 H70A 109.4 . . C98 C70 H70B 109.4 . . C71 C70 H70B 109.4 . . H70A C70 H70B 108.0 . . C73 C71 C70 106.6(14) . . C73 C71 H71A 110.4 . . C70 C71 H71A 110.4 . . C73 C71 H71B 110.4 . . C70 C71 H71B 110.4 . . H71A C71 H71B 108.6 . . C74 C73 C71 107.9(18) . . C74 C73 H73A 110.1 . . C71 C73 H73A 110.1 . . C74 C73 H73B 110.1 . . C71 C73 H73B 110.1 . . H73A C73 H73B 108.4 . . C73 C74 H74A 109.5 . . C73 C74 H74B 109.5 . . H74A C74 H74B 109.5 . . C73 C74 H74C 109.5 . . H74A C74 H74C 109.5 . . H74B C74 H74C 109.5 . . C81 C80 C85 120.0(19) . . C81 C80 C110 119(3) . 2_655 C85 C80 C110 121(2) . 2_655 C80 C81 C82 119(2) . . C80 C81 O19 124(2) . . C82 C81 O19 117(2) . . C81 C82 C83 124(2) . . C81 C82 O20 120(3) . . C83 C82 O20 116(2) . . O21 C83 C82 118(2) . . O21 C83 C84 126(2) . . C82 C83 C84 116(2) . . C85 C84 C83 118(2) . . C85 C84 C86 125(2) . . C83 C84 C86 117(2) . . C84 C85 C80 122(2) . . C84 C85 H85 118.9 . . C80 C85 H85 118.9 . . C93 C86 C84 113(2) . . C93 C86 C87 111.4(19) . . C84 C86 C87 110.8(15) . . C93 C86 H86 107.2 . . C84 C86 H86 107.2 . . C87 C86 H86 107.2 . . C88 C87 C92 115.2(19) . . C88 C87 C86 119.7(19) . . C92 C87 C86 125(2) . . C89 C88 O22 117(2) . . C89 C88 C87 119(2) . . O22 C88 C87 123.8(19) . . C88 C89 C90 124(2) . . C88 C89 O23 119.8(19) . . C90 C89 O23 116(2) . . C89 C90 O24 120(2) . . C89 C90 C91 119(2) . . O24 C90 C91 120(2) . . C92 C91 C90 116.4(19) . . C92 C91 C110 123(2) . . C90 C91 C110 121(2) . . C91 C92 C87 126(2) . . C91 C92 H92 117.2 . . C87 C92 H92 117.2 . . C94 C93 C86 114(2) . . C94 C93 H93A 108.8 . . C86 C93 H93A 108.8 . . C94 C93 H93B 108.8 . . C86 C93 H93B 108.8 . . H93A C93 H93B 107.7 . . C93 C94 C95 113(4) . . C93 C94 H94A 109.0 . . C95 C94 H94A 109.0 . . C93 C94 H94B 109.0 . . C95 C94 H94B 109.0 . . H94A C94 H94B 107.8 . . C94 C95 C97 107(3) . . C94 C95 H95A 110.4 . . C97 C95 H95A 110.4 . . C94 C95 H95B 110.4 . . C97 C95 H95B 110.4 . . H95A C95 H95B 108.6 . . C96' C96 H96A 110.2 . . C96' C96 H96B 110.1 . . H96A C96 H96B 108.5 . . C95 C97 H97A 109.5 . . C95 C97 H97B 109.5 . . H97A C97 H97B 109.5 . . C95 C97 H97C 109.5 . . H97A C97 H97C 109.5 . . H97B C97 H97C 109.5 . . C45 C98 C70 111.4(14) . . C45 C98 C56 110.7(14) . 2_655 C70 C98 C56 116.2(17) . 2_655 C45 C98 H98 105.9 . . C70 C98 H98 105.9 . . C56 C98 H98 105.9 2_655 . C80 C110 C91 110.3(18) 2_655 . C80 C110 C111 118(2) 2_655 . C91 C110 C111 107.3(19) . . C80 C110 H110 106.9 2_655 . C91 C110 H110 106.9 . . C111 C110 H110 106.9 . . C112 C111 C110 102.7(19) . . C112 C111 H11C 111.2 . . C110 C111 H11C 111.2 . . C112 C111 H11D 111.2 . . C110 C111 H11D 111.2 . . H11C C111 H11D 109.1 . . C113 C112 C111 108(2) . . C113 C112 H11E 110.1 . . C111 C112 H11E 110.1 . . C113 C112 H11F 110.1 . . C111 C112 H11F 110.1 . . H11E C112 H11F 108.4 . . C114 C113 C112 109(2) . . C114 C113 H11G 109.9 . . C112 C113 H11G 109.9 . . C114 C113 H11H 109.9 . . C112 C113 H11H 109.9 . . H11G C113 H11H 108.3 . . C113 C114 H11I 109.5 . . C113 C114 H11J 109.5 . . H11I C114 H11J 109.5 . . C113 C114 H11K 109.5 . . H11I C114 H11K 109.5 . . H11J C114 H11K 109.5 . . C125 C120 C121 118.7(17) . . C125 C120 C147 121(2) . . C121 C120 C147 120.3(18) . . C122 C121 C120 119.3(19) . . C122 C121 O25 116(2) . . C120 C121 O25 124.5(18) . . C121 C122 O26 123(2) . . C121 C122 C123 125.6(19) . . O26 C122 C123 111(2) . . O27 C123 C124 128.0(19) . . O27 C123 C122 119(2) . . C124 C123 C122 113(2) . . C125 C124 C123 119.6(18) . . C125 C124 C126 125(2) . . C123 C124 C126 115(2) . . C124 C125 C120 123.9(19) . . C124 C125 H125 118.0 . . C120 C125 H125 118.0 . . C127 C126 C148 113.1(17) . . C127 C126 C124 110.5(16) . . C148 C126 C124 112.8(18) . . C127 C126 H126 106.6 . . C148 C126 H126 106.6 . . C124 C126 H126 106.6 . . C128 C127 C132 116(2) . . C128 C127 C126 121(2) . . C132 C127 C126 123.7(18) . . C127 C128 C129 122(2) . . C127 C128 O28 122.6(19) . . C129 C128 O28 115.1(19) . . C130 C129 C128 120(2) . . C130 C129 O29 119.4(18) . . C128 C129 O29 120.2(19) . . C129 C130 O30 116.8(18) . . C129 C130 C131 121(2) . . O30 C130 C131 122.6(19) . . C132 C131 C130 115(2) . . C132 C131 C133 123.3(18) . . C130 C131 C133 121.7(18) . . C131 C132 C127 125.9(19) . . C131 C132 H132 117.1 . . C127 C132 H132 117.1 . . C134 C133 C160 119(2) . . C134 C133 C131 107.8(14) . . C160 C133 C131 112.2(17) . . C134 C133 H133 105.5 . . C160 C133 H133 105.5 . . C131 C133 H133 105.5 . . C139 C134 C135 119(2) . . C139 C134 C133 119(2) . . C135 C134 C133 121(2) . . C136 C135 O31 119(2) . . C136 C135 C134 119(2) . . O31 C135 C134 122(2) . . C135 C136 C137 122(2) . . C135 C136 O32 118(2) . . C137 C136 O32 120(2) . . C136 C137 O33 115(3) . . C136 C137 C138 121(2) . . O33 C137 C138 124(2) . . C139 C138 C137 115(2) . . C139 C138 C140 127(2) . . C137 C138 C140 117(2) . . C138 C139 C134 124(2) . . C138 C139 H139 117.8 . . C134 C139 H139 117.8 . . C170 C140 C138 112.4(19) . . C170 C140 C141 112.0(19) . . C138 C140 C141 106.4(16) . . C170 C140 H140 108.7 . . C138 C140 H140 108.7 . . C141 C140 H140 108.7 . . C146 C141 C142 118.4(19) . . C146 C141 C140 125(2) . . C142 C141 C140 116(2) . . C143 C142 O34 117(2) . . C143 C142 C141 120(2) . . O34 C142 C141 123(2) . . C142 C143 C144 123(2) . . C142 C143 O35 120(2) . . C144 C143 O35 116.9(18) . . O36 C144 C143 120.8(18) . . O36 C144 C145 121(2) . . C143 C144 C145 119(2) . . C146 C145 C144 118.2(19) . . C146 C145 C147 120(2) . . C144 C145 C147 122(2) . . C141 C146 C145 121(2) . . C141 C146 H146 119.4 . . C145 C146 H146 119.4 . . C120 C147 C145 111.9(16) . . C120 C147 C180 117.2(19) . . C145 C147 C180 109.6(19) . . C120 C147 H147 105.7 . . C145 C147 H147 105.7 . . C180 C147 H147 105.7 . . C126 C148 C149 116(2) . . C126 C148 H14A 108.3 . . C149 C148 H14A 108.3 . . C126 C148 H14B 108.3 . . C149 C148 H14B 108.3 . . H14A C148 H14B 107.4 . . C150 C149 C148 114(2) . . C150 C149 H14C 108.8 . . C148 C149 H14C 108.8 . . C150 C149 H14D 108.8 . . C148 C149 H14D 108.8 . . H14C C149 H14D 107.7 . . C149 C150 C151 109(3) . . C149 C150 H15A 109.8 . . C151 C150 H15A 109.8 . . C149 C150 H15B 109.8 . . C151 C150 H15B 109.8 . . H15A C150 H15B 108.3 . . C150 C151 H15C 109.5 . . C150 C151 H15D 109.5 . . H15C C151 H15D 109.5 . . C150 C151 H15E 109.5 . . H15C C151 H15E 109.5 . . H15D C151 H15E 109.5 . . H15F C152 H15G 109.5 . . H15F C152 H15H 109.5 . . H15G C152 H15H 109.5 . . C161 C160 C133 106.1(16) . . C161 C160 H16A 110.5 . . C133 C160 H16A 110.5 . . C161 C160 H16B 110.5 . . C133 C160 H16B 110.5 . . H16A C160 H16B 108.7 . . C160 C161 C162 102.9(18) . . C160 C161 H16C 111.2 . . C162 C161 H16C 111.2 . . C160 C161 H16D 111.2 . . C162 C161 H16D 111.2 . . H16C C161 H16D 109.1 . . C163 C162 C161 103.0(18) . . C163 C162 H16E 111.2 . . C161 C162 H16E 111.2 . . C163 C162 H16F 111.2 . . C161 C162 H16F 111.2 . . H16E C162 H16F 109.1 . . C162 C163 H16G 109.5 . . C162 C163 H16H 109.5 . . H16G C163 H16H 109.5 . . C162 C163 H16I 109.5 . . H16G C163 H16I 109.5 . . H16H C163 H16I 109.5 . . C16X C164 C165 113(3) . . C16X C164 H16J 109.0 . . C165 C164 H16J 109.0 . . C16X C164 H16K 109.0 . . C165 C164 H16K 109.1 . . H16J C164 H16K 107.8 . . C164 C165 H16L 109.5 . . C164 C165 H16M 109.5 . . H16L C165 H16M 109.5 . . C164 C165 H16N 109.5 . . H16L C165 H16N 109.5 . . H16M C165 H16N 109.5 . . C140 C170 C171 119(2) . . C140 C170 H17A 107.7 . . C171 C170 H17A 107.7 . . C140 C170 H17B 107.7 . . C171 C170 H17B 107.7 . . H17A C170 H17B 107.1 . . C172 C171 C170 104.8(18) . . C172 C171 H17C 110.8 . . C170 C171 H17C 110.8 . . C172 C171 H17D 110.8 . . C170 C171 H17D 110.8 . . H17C C171 H17D 108.9 . . C171 C172 C173 105.7(19) . . C171 C172 H17E 110.6 . . C173 C172 H17E 110.6 . . C171 C172 H17F 110.6 . . C173 C172 H17F 110.6 . . H17E C172 H17F 108.7 . . C172 C173 H17G 109.5 . . C172 C173 H17H 109.5 . . H17G C173 H17H 109.5 . . C172 C173 H17I 109.5 . . H17G C173 H17I 109.5 . . H17H C173 H17I 109.5 . . C175 C174 H17J 111.3 . . C175 C174 H17K 111.3 . . H17J C174 H17K 109.2 . . C176 C175 C174 102(2) . . C176 C175 H17L 111.3 . . C174 C175 H17L 111.3 . . C176 C175 H17M 111.3 . . C174 C175 H17M 111.3 . . H17L C175 H17M 109.2 . . C175 C176 H17N 109.5 . . C175 C176 H17O 109.5 . . H17N C176 H17O 109.5 . . C175 C176 H17P 109.5 . . H17N C176 H17P 109.5 . . H17O C176 H17P 109.5 . . C147 C180 C183 120(2) . . C147 C180 C181 112(2) . . C147 C180 H18A 107.2 . . C183 C180 H18A 107.2 . . C147 C180 H18B 107.2 . . C183 C180 H18B 107.2 . . H18A C180 H18B 106.9 . . C180 C181 C182 115(4) . . C180 C181 H18C 108.5 . . C182 C181 H18C 108.5 . . C180 C181 H18D 108.5 . . C182 C181 H18D 108.5 . . H18C C181 H18D 107.5 . . C181 C182 C186 112(4) . . C181 C182 H18E 109.2 . . C186 C182 H18E 109.2 . . C181 C182 H18F 109.2 . . C186 C182 H18F 109.2 . . H18E C182 H18F 107.9 . . C180 C183 C184 117(3) . . C180 C183 H18G 108.1 . . C184 C183 H18G 108.1 . . C180 C183 H18H 108.1 . . C184 C183 H18H 108.1 . . H18G C183 H18H 107.3 . . C183 C184 C185 105(3) . . C183 C184 H18I 110.7 . . C185 C184 H18I 110.7 . . C183 C184 H18J 110.7 . . C185 C184 H18J 110.7 . . H18I C184 H18J 108.8 . . C184 C185 H18K 109.5 . . C184 C185 H18L 109.5 . . H18K C185 H18L 109.5 . . C184 C185 H18M 109.5 . . H18K C185 H18M 109.5 . . H18L C185 H18M 109.5 . . C182 C186 H18N 109.5 . . C182 C186 H18O 109.5 . . H18N C186 H18O 109.5 . . C182 C186 H18P 109.5 . . H18N C186 H18P 109.5 . . H18O C186 H18P 109.5 . . O100 C201 C200 126(4) . . C74' C73' H73C 110.0 . . C74' C73' H73D 110.0 . . H73C C73' H73D 108.4 . . C73' C74' H74D 109.5 . . C73' C74' H74E 109.5 . . H74D C74' H74E 109.5 . . C73' C74' H74F 109.5 . . H74D C74' H74F 109.5 . . H74E C74' H74F 109.5 . . C96 C96' H96C 109.5 . . C96 C96' H96D 109.5 . . H96C C96' H96D 109.5 . . C96 C96' H96E 109.5 . . H96C C96' H96E 109.5 . . H96D C96' H96E 109.5 . . O30 O1S Cd2 99(2) 2_655 . C164 C16X H16O 108.9 . . C164 C16X H16P 109.0 . . H16O C16X H16P 107.8 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 O8 2.235(15) . Cd1 O20 2.237(14) . Cd1 O7 2.399(13) . Cd1 O21 2.405(13) . Cd1 O56 2.42(5) . Cd1 O55 2.48(7) . Cd2 O1S 1.64(4) . Cd2 O58 2.231(18) . Cd2 O29 2.264(12) 2_655 Cd2 O61 2.297(17) . Cd2 O11 2.302(14) . Cd2 O10 2.421(13) . Cd2 O30 2.422(13) 2_655 Cd2 O14 2.539(13) 2_655 Cd2 O59 2.562(17) . Ga1 O18 1.900(11) . Ga1 O1 1.923(11) . Ga1 O2 1.954(11) . Ga1 O17 1.977(11) . Ga1 O37 2.017(13) . Ga1 O38 2.082(14) . Ga2 O40 1.903(12) . Ga2 O26 1.940(11) . Ga2 O2 1.970(12) . Ga2 O3 1.982(11) . Ga2 O39 1.983(13) . Ga2 O25 2.017(11) . Ga3 O27 1.908(12) . Ga3 O16 1.935(11) . Ga3 O17 1.972(11) . Ga3 O26 1.996(11) . Ga3 O41 2.016(12) . Ga3 O42 2.083(14) . Ga4 O43 1.838(12) . Ga4 O36 1.944(11) . Ga4 O5 1.968(12) . Ga4 O4 1.972(11) . Ga4 O44 1.974(13) . Ga4 O35 1.982(12) . Ga5 O45 1.946(15) . Ga5 O24 1.950(13) . Ga5 O34 1.952(12) . Ga5 O35 1.963(12) . Ga5 O46 1.968(14) . Ga5 O23 1.975(13) . Ga6 O47 1.752(16) . Ga6 O22 1.912(13) . Ga6 O6 1.918(12) . Ga6 O23 1.948(12) . Ga6 O5 2.001(12) . Ga6 O48 2.176(16) . Ga7 O31 1.913(14) 2_655 Ga7 O9 1.925(13) . Ga7 O49 1.973(15) . Ga7 O8 2.004(14) . Ga7 O50 2.006(15) . Ga7 O32 2.021(13) 2_655 Ga8 O51 1.498(13) . Ga8 O20 1.915(15) . Ga8 O7 1.939(14) . Ga8 O21 1.948(15) . Ga8 O8 1.991(16) . Ga9 O54 1.906(14) . Ga9 O20 1.930(14) . Ga9 O32 1.943(13) 2_655 Ga9 O53 1.945(13) . Ga9 O33 1.996(14) 2_655 Ga9 O19 1.996(13) . O1 C2 1.31(2) . O2 C3 1.44(2) . O3 C4 1.36(2) . O4 C9 1.41(2) . O5 C10 1.41(2) . O6 C11 1.34(2) . O7 C16 1.40(2) . O8 C17 1.39(2) . O9 C18 1.36(2) . O10 C23 1.39(2) . O11 C24 1.32(3) . O12 C25 1.35(2) . O13 C46 1.45(2) . O14 C47 1.36(2) . O14 Cd2 2.539(13) 2_655 O15 C48 1.37(2) . O16 C53 1.36(2) . O17 C54 1.39(2) . O18 C55 1.41(2) . O19 C81 1.38(2) . O20 C82 1.41(2) . O21 C83 1.38(3) . O22 C88 1.38(2) . O23 C89 1.41(2) . O24 C90 1.39(2) . O25 C121 1.40(2) . O26 C122 1.44(2) . O27 C123 1.34(2) . O28 C128 1.39(2) . O29 C129 1.47(2) . O29 Cd2 2.264(12) 2_655 O30 C130 1.41(2) . O30 O1S 1.55(4) 2_655 O30 Cd2 2.422(13) 2_655 O31 C135 1.39(2) . O31 Ga7 1.913(14) 2_655 O32 C136 1.41(2) . O32 Ga9 1.943(13) 2_655 O32 Ga7 2.021(13) 2_655 O33 C137 1.42(2) . O33 Ga9 1.996(14) 2_655 O34 C142 1.38(2) . O35 C143 1.38(2) . O36 C144 1.36(2) . O48 N6 1.273(19) . O56 N6 1.28(2) . O57 N6 1.31(2) . O58 N2 1.244(17) . O59 N2 1.259(17) . O60 N2 1.295(17) . O61 N3 1.295(17) . O62 N3 1.298(17) . O63 N3 1.287(18) . O100 C201 1.22(5) . O101 N1 1.29(2) . O102 N1 1.28(2) . O103 N1 1.29(2) . O117 O129 1.77(7) 4_545 O119 O126 1.21(3) 5_676 O119 O125 1.31(3) 5_676 O121 O123 1.09(5) 5_676 O122 O11X 1.27(10) 2_655 O123 O121 1.09(5) 5_676 O123 C205 1.37(5) . O125 O119 1.31(3) 5_676 O126 O119 1.21(3) 5_676 O129 O117 1.77(7) 4 C1 C6 1.41(2) . C1 C2 1.43(3) . C1 C28 1.49(2) . C2 C3 1.35(2) . C3 C4 1.47(3) . C4 C5 1.41(2) . C5 C6 1.37(2) . C5 C7 1.50(2) . C6 H6 0.9500 . C7 C29 1.52(2) . C7 C8 1.56(2) . C7 H7 1.0000 . C8 C9 1.36(2) . C8 C13 1.37(2) . C9 C10 1.41(3) . C10 C11 1.39(3) . C11 C12 1.41(3) . C12 C13 1.40(2) . C12 C14 1.51(2) . C13 H13 0.9500 . C14 C33 1.53(2) . C14 C15 1.58(2) . C14 H14 1.0000 . C15 C20 1.37(2) . C15 C16 1.38(3) . C16 C17 1.37(3) . C17 C18 1.43(3) . C18 C19 1.37(3) . C19 C20 1.41(2) . C19 C21 1.54(3) . C20 H20 0.9500 . C21 C22 1.53(3) . C21 C37 1.54(2) . C21 H21 1.0000 . C22 C27 1.38(2) . C22 C23 1.44(3) . C23 C24 1.39(3) . C24 C25 1.39(3) . C25 C26 1.44(3) . C26 C27 1.44(3) . C26 C28 1.51(3) . C27 H27 0.9500 . C28 C41 1.51(2) . C28 H28 1.0000 . C29 C30 1.48(2) . C29 H29A 0.9900 . C29 H29B 0.9900 . C30 C31 1.487(16) . C30 H30A 0.9900 . C30 H30B 0.9900 . C31 C32 1.536(17) . C31 H31A 0.9900 . C31 H31B 0.9900 . C32 H32A 0.9800 . C32 H32B 0.9800 . C32 H32C 0.9800 . C33 C34 1.50(2) . C33 H33A 0.9900 . C33 H33B 0.9900 . C34 C35 1.510(17) . C34 H34A 0.9900 . C34 H34B 0.9900 . C35 C36 1.554(17) . C35 H35A 0.9900 . C35 H35B 0.9900 . C36 H36A 0.9800 . C36 H36B 0.9800 . C36 H36C 0.9800 . C37 C38 1.54(3) . C37 H37A 0.9900 . C37 H37B 0.9900 . C38 C39 1.47(3) . C38 H38A 0.9900 . C38 H38B 0.9900 . C39 C40 1.35(4) . C39 H39A 0.9900 . C39 H39B 0.9900 . C40 H40A 0.9800 . C40 H40B 0.9800 . C40 H40C 0.9800 . C41 C42 1.46(2) . C41 H41A 0.9900 . C41 H41B 0.9900 . C42 C43 1.528(19) . C42 H42A 0.9900 . C42 H42B 0.9900 . C43 C44 1.533(19) . C43 H43A 0.9900 . C43 H43B 0.9900 . C44 H44A 0.9800 . C44 H44B 0.9800 . C44 H44C 0.9800 . C45 C50 1.35(2) . C45 C98 1.44(2) . C45 C46 1.47(3) . C46 C47 1.36(3) . C47 C48 1.39(2) . C48 C49 1.36(2) . C49 C50 1.47(3) . C49 C51 1.54(2) . C50 H50 0.9500 . C51 C58 1.533(16) . C51 C52 1.60(3) . C51 H51 1.0000 . C52 C57 1.36(3) . C52 C53 1.39(2) . C53 C54 1.37(2) . C54 C55 1.34(2) . C55 C56 1.38(2) . C56 C57 1.36(2) . C56 C98 1.55(2) 2_655 C57 H57 0.9500 . C58 C59 1.521(16) . C58 H58A 0.9900 . C58 H58B 0.9900 . C59 C60 1.47(3) . C59 H59A 0.9900 . C59 H59B 0.9900 . C60 C61 1.543(17) . C60 H60A 0.9900 . C60 H60B 0.9900 . C61 H61A 0.9800 . C61 H61B 0.9800 . C61 H61C 0.9800 . C70 C98 1.522(13) . C70 C71 1.539(11) . C70 H70A 0.9900 . C70 H70B 0.9900 . C71 C73 1.503(19) . C71 H71A 0.9900 . C71 H71B 0.9900 . C73 C74 1.50(2) . C73 H73A 0.9900 . C73 H73B 0.9900 . C74 H74A 0.9800 . C74 H74B 0.9800 . C74 H74C 0.9800 . C80 C81 1.34(3) . C80 C85 1.42(3) . C80 C110 1.52(3) 2_655 C81 C82 1.36(3) . C82 C83 1.40(3) . C83 C84 1.45(3) . C84 C85 1.36(3) . C84 C86 1.49(3) . C85 H85 0.9500 . C86 C93 1.49(3) . C86 C87 1.60(3) . C86 H86 1.0000 . C87 C88 1.41(3) . C87 C92 1.43(3) . C88 C89 1.32(3) . C89 C90 1.37(3) . C90 C91 1.40(3) . C91 C92 1.32(3) . C91 C110 1.53(3) . C92 H92 0.9500 . C93 C94 1.41(4) . C93 H93A 0.9900 . C93 H93B 0.9900 . C94 C95 1.54(2) . C94 H94A 0.9900 . C94 H94B 0.9900 . C95 C97 1.55(2) . C95 H95A 0.9900 . C95 H95B 0.9900 . C96 C96' 1.56(2) . C96 H96A 0.9900 . C96 H96B 0.9900 . C97 H97A 0.9800 . C97 H97B 0.9800 . C97 H97C 0.9800 . C98 C56 1.55(2) 2_655 C98 H98 1.0000 . C110 C80 1.52(3) 2_655 C110 C111 1.65(3) . C110 H110 1.0000 . C111 C112 1.61(3) . C111 H11C 0.9900 . C111 H11D 0.9900 . C112 C113 1.54(3) . C112 H11E 0.9900 . C112 H11F 0.9900 . C113 C114 1.44(3) . C113 H11G 0.9900 . C113 H11H 0.9900 . C114 H11I 0.9800 . C114 H11J 0.9800 . C114 H11K 0.9800 . C120 C125 1.37(2) . C120 C121 1.38(2) . C120 C147 1.50(3) . C121 C122 1.30(3) . C122 C123 1.47(3) . C123 C124 1.43(3) . C124 C125 1.36(3) . C124 C126 1.54(3) . C125 H125 0.9500 . C126 C127 1.49(3) . C126 C148 1.52(3) . C126 H126 1.0000 . C127 C128 1.37(3) . C127 C132 1.40(3) . C128 C129 1.38(3) . C129 C130 1.38(3) . C130 C131 1.43(3) . C131 C132 1.38(2) . C131 C133 1.56(3) . C132 H132 0.9500 . C133 C134 1.49(3) . C133 C160 1.535(13) . C133 H133 1.0000 . C134 C139 1.38(3) . C134 C135 1.40(3) . C135 C136 1.35(3) . C136 C137 1.39(3) . C137 C138 1.43(3) . C138 C139 1.35(3) . C138 C140 1.53(3) . C139 H139 0.9500 . C140 C170 1.49(3) . C140 C141 1.61(3) . C140 H140 1.0000 . C141 C146 1.37(3) . C141 C142 1.44(3) . C142 C143 1.33(3) . C143 C144 1.37(3) . C144 C145 1.44(3) . C145 C146 1.41(3) . C145 C147 1.51(3) . C146 H146 0.9500 . C147 C180 1.52(3) . C147 H147 1.0000 . C148 C149 1.527(18) . C148 H14A 0.9900 . C148 H14B 0.9900 . C149 C150 1.520(19) . C149 H14C 0.9900 . C149 H14D 0.9900 . C150 C151 1.54(2) . C150 H15A 0.9900 . C150 H15B 0.9900 . C151 H15C 0.9800 . C151 H15D 0.9800 . C151 H15E 0.9800 . C152 H15F 0.9800 . C152 H15G 0.9800 . C152 H15H 0.9800 . C160 C161 1.53(2) . C160 H16A 0.9900 . C160 H16B 0.9900 . C161 C162 1.55(2) . C161 H16C 0.9900 . C161 H16D 0.9900 . C162 C163 1.53(2) . C162 H16E 0.9900 . C162 H16F 0.9900 . C163 H16G 0.9800 . C163 H16H 0.9800 . C163 H16I 0.9800 . C164 C16X 1.37(5) . C164 C165 1.52(2) . C164 H16J 0.9900 . C164 H16K 0.9900 . C165 H16L 0.9800 . C165 H16M 0.9800 . C165 H16N 0.9800 . C170 C171 1.53(2) . C170 H17A 0.9900 . C170 H17B 0.9900 . C171 C172 1.51(2) . C171 H17C 0.9900 . C171 H17D 0.9900 . C172 C173 1.52(2) . C172 H17E 0.9900 . C172 H17F 0.9900 . C173 H17G 0.9800 . C173 H17H 0.9800 . C173 H17I 0.9800 . C174 C175 1.55(2) . C174 H17J 0.9900 . C174 H17K 0.9900 . C175 C176 1.54(4) . C175 H17L 0.9900 . C175 H17M 0.9900 . C176 H17N 0.9800 . C176 H17O 0.9800 . C176 H17P 0.9800 . C180 C183 1.52(2) . C180 C181 1.53(2) . C180 H18A 0.9900 . C180 H18B 0.9900 . C181 C182 1.54(2) . C181 H18C 0.9900 . C181 H18D 0.9900 . C182 C186 1.54(2) . C182 H18E 0.9900 . C182 H18F 0.9900 . C183 C184 1.53(2) . C183 H18G 0.9900 . C183 H18H 0.9900 . C184 C185 1.56(2) . C184 H18I 0.9900 . C184 H18J 0.9900 . C185 H18K 0.9800 . C185 H18L 0.9800 . C185 H18M 0.9800 . C186 H18N 0.9800 . C186 H18O 0.9800 . C186 H18P 0.9800 . C200 C201 1.48(5) . C73' C74' 1.56(2) . C73' H73C 0.9900 . C73' H73D 0.9900 . C74' H74D 0.9800 . C74' H74E 0.9800 . C74' H74F 0.9800 . C96' H96C 0.9800 . C96' H96D 0.9800 . C96' H96E 0.9800 . O1S O30 1.55(4) 2_655 O11X O122 1.27(10) 2_655 C16X H16O 0.9900 . C16X H16P 0.9900 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Cd2 O58 N2 O59 -7(3) . . Cd2 O58 N2 O60 172(2) . . Cd2 O59 N2 O58 6(3) . . Cd2 O59 N2 O60 -173(3) . . Cd2 O61 N3 O63 -154(2) . . Cd2 O61 N3 O62 33(4) . . Ga6 O48 N6 O56 105(5) . . Ga6 O48 N6 O57 -71(5) . . Cd1 O56 N6 O48 28(5) . . Cd1 O56 N6 O57 -157(4) . . Ga1 O1 C2 C3 -2(2) . . Ga1 O1 C2 C1 170.7(15) . . C6 C1 C2 O1 -176.4(17) . . C28 C1 C2 O1 3(3) . . C6 C1 C2 C3 -4(3) . . C28 C1 C2 C3 175.9(17) . . O1 C2 C3 O2 -5(3) . . C1 C2 C3 O2 -178.0(15) . . O1 C2 C3 C4 174.3(17) . . C1 C2 C3 C4 1(3) . . Ga1 O2 C3 C2 8.1(19) . . Ga2 O2 C3 C2 -178.7(14) . . Ga1 O2 C3 C4 -170.9(12) . . Ga2 O2 C3 C4 2.3(17) . . Ga2 O3 C4 C5 175.4(14) . . Ga2 O3 C4 C3 -5.2(18) . . C2 C3 C4 O3 -176.8(17) . . O2 C3 C4 O3 2(2) . . C2 C3 C4 C5 3(3) . . O2 C3 C4 C5 -178.5(14) . . O3 C4 C5 C6 176.1(16) . . C3 C4 C5 C6 -3(2) . . O3 C4 C5 C7 -1(3) . . C3 C4 C5 C7 179.3(15) . . C4 C5 C6 C1 1(3) . . C7 C5 C6 C1 178.1(16) . . C2 C1 C6 C5 3(3) . . C28 C1 C6 C5 -176.5(17) . . C6 C5 C7 C29 39(2) . . C4 C5 C7 C29 -143.8(17) . . C6 C5 C7 C8 -93.5(19) . . C4 C5 C7 C8 83.9(19) . . C5 C7 C8 C9 -87(2) . . C29 C7 C8 C9 137.7(17) . . C5 C7 C8 C13 85.2(19) . . C29 C7 C8 C13 -50(2) . . C13 C8 C9 C10 8(3) . . C7 C8 C9 C10 179.7(15) . . C13 C8 C9 O4 -172.2(15) . . C7 C8 C9 O4 0(3) . . Ga4 O4 C9 C8 -177.3(14) . . Ga4 O4 C9 C10 2.9(18) . . C8 C9 C10 C11 -4(3) . . O4 C9 C10 C11 176.0(15) . . C8 C9 C10 O5 177.5(15) . . O4 C9 C10 O5 -3(2) . . Ga4 O5 C10 C11 -177.8(13) . . Ga6 O5 C10 C11 6.1(19) . . Ga4 O5 C10 C9 0.9(19) . . Ga6 O5 C10 C9 -175.1(13) . . Ga6 O6 C11 C10 -9(2) . . Ga6 O6 C11 C12 175.7(14) . . C9 C10 C11 O6 -177.1(16) . . O5 C10 C11 O6 2(3) . . C9 C10 C11 C12 -1(3) . . O5 C10 C11 C12 177.3(15) . . O6 C11 C12 C13 178.3(16) . . C10 C11 C12 C13 3(3) . . O6 C11 C12 C14 -3(3) . . C10 C11 C12 C14 -178.0(15) . . C9 C8 C13 C12 -6(3) . . C7 C8 C13 C12 -178.3(15) . . C11 C12 C13 C8 1(3) . . C14 C12 C13 C8 -178.3(16) . . C13 C12 C14 C33 41(2) . . C11 C12 C14 C33 -138.6(17) . . C13 C12 C14 C15 -91.0(19) . . C11 C12 C14 C15 89.9(19) . . C12 C14 C15 C20 94(2) . . C33 C14 C15 C20 -38(3) . . C12 C14 C15 C16 -86(2) . . C33 C14 C15 C16 142.3(19) . . C20 C15 C16 C17 2(3) . . C14 C15 C16 C17 -178.1(18) . . C20 C15 C16 O7 178.2(17) . . C14 C15 C16 O7 -2(3) . . Ga8 O7 C16 C17 5(2) . . Cd1 O7 C16 C17 -28(2) . . Ga8 O7 C16 C15 -170.9(16) . . Cd1 O7 C16 C15 155.7(15) . . C15 C16 C17 O8 177.5(18) . . O7 C16 C17 O8 1(3) . . C15 C16 C17 C18 -7(3) . . O7 C16 C17 C18 176.5(18) . . Ga8 O8 C17 C16 -7(2) . . Ga7 O8 C17 C16 -174.2(16) . . Cd1 O8 C17 C16 30(2) . . Ga8 O8 C17 C18 177.7(16) . . Ga7 O8 C17 C18 10(2) . . Cd1 O8 C17 C18 -145.6(17) . . Ga7 O9 C18 C19 162.5(17) . . Ga7 O9 C18 C17 -13(2) . . C16 C17 C18 O9 -173.7(18) . . O8 C17 C18 O9 1(3) . . C16 C17 C18 C19 10(3) . . O8 C17 C18 C19 -174.9(18) . . O9 C18 C19 C20 176.6(17) . . C17 C18 C19 C20 -8(3) . . O9 C18 C19 C21 2(3) . . C17 C18 C19 C21 177.7(17) . . C16 C15 C20 C19 0(3) . . C14 C15 C20 C19 -179.8(17) . . C18 C19 C20 C15 3(3) . . C21 C19 C20 C15 176.9(17) . . C18 C19 C21 C22 88(2) . . C20 C19 C21 C22 -86(2) . . C18 C19 C21 C37 -146.7(17) . . C20 C19 C21 C37 39(2) . . C37 C21 C22 C27 -38(2) . . C19 C21 C22 C27 86(2) . . C37 C21 C22 C23 143.1(17) . . C19 C21 C22 C23 -93(2) . . Cd2 O10 C23 C24 1.1(19) . . Cd2 O10 C23 C22 -177.6(11) . . C27 C22 C23 C24 6(3) . . C21 C22 C23 C24 -175.0(18) . . C27 C22 C23 O10 -175.4(14) . . C21 C22 C23 O10 4(2) . . Cd2 O11 C24 C23 7(3) . . Cd2 O11 C24 C25 -177.5(15) . . O10 C23 C24 O11 -5(3) . . C22 C23 C24 O11 173.2(17) . . O10 C23 C24 C25 178.8(15) . . C22 C23 C24 C25 -3(3) . . O11 C24 C25 O12 3(3) . . C23 C24 C25 O12 178.9(16) . . O11 C24 C25 C26 -179.2(18) . . C23 C24 C25 C26 -3(3) . . O12 C25 C26 C27 -177.2(15) . . C24 C25 C26 C27 5(3) . . O12 C25 C26 C28 4(3) . . C24 C25 C26 C28 -173.5(18) . . C23 C22 C27 C26 -4(2) . . C21 C22 C27 C26 177.3(16) . . C25 C26 C27 C22 -2(2) . . C28 C26 C27 C22 177.4(16) . . C6 C1 C28 C41 -33(3) . . C2 C1 C28 C41 147.4(18) . . C6 C1 C28 C26 96(2) . . C2 C1 C28 C26 -84(2) . . C25 C26 C28 C1 91(2) . . C27 C26 C28 C1 -88(2) . . C25 C26 C28 C41 -137.0(18) . . C27 C26 C28 C41 44(2) . . C5 C7 C29 C30 172.2(17) . . C8 C7 C29 C30 -56(2) . . C7 C29 C30 C31 -179.8(19) . . C29 C30 C31 C32 180(2) . . C12 C14 C33 C34 58(2) . . C15 C14 C33 C34 -175.4(16) . . C14 C33 C34 C35 171.3(18) . . C33 C34 C35 C36 175.9(19) . . C22 C21 C37 C38 -64(2) . . C19 C21 C37 C38 173.4(17) . . C21 C37 C38 C39 178(2) . . C37 C38 C39 C40 176(3) . . C1 C28 C41 C42 -171(2) . . C26 C28 C41 C42 61(3) . . C28 C41 C42 C43 177(3) . . C41 C42 C43 C44 178(4) . . C50 C45 C46 C47 -6(2) . . C98 C45 C46 C47 173.7(17) . . C50 C45 C46 O13 178.5(14) . . C98 C45 C46 O13 -2(2) . . Cd2 O14 C47 C46 -92(2) 2_655 . Cd2 O14 C47 C48 90(2) 2_655 . O13 C46 C47 O14 2(2) . . C45 C46 C47 O14 -173.8(15) . . O13 C46 C47 C48 -179.5(14) . . C45 C46 C47 C48 4(3) . . O14 C47 C48 C49 179.0(16) . . C46 C47 C48 C49 1(3) . . O14 C47 C48 O15 -6(2) . . C46 C47 C48 O15 176.1(15) . . O15 C48 C49 C50 -178.9(14) . . C47 C48 C49 C50 -4(3) . . O15 C48 C49 C51 5(3) . . C47 C48 C49 C51 -179.5(15) . . C98 C45 C50 C49 -177.1(16) . . C46 C45 C50 C49 2(2) . . C48 C49 C50 C45 2(3) . . C51 C49 C50 C45 178.1(15) . . C48 C49 C51 C58 -155.8(19) . . C50 C49 C51 C58 29(2) . . C48 C49 C51 C52 78(2) . . C50 C49 C51 C52 -97.8(18) . . C58 C51 C52 C57 -43(2) . . C49 C51 C52 C57 85(2) . . C58 C51 C52 C53 139.0(16) . . C49 C51 C52 C53 -93.5(19) . . Ga3 O16 C53 C54 6.1(18) . . Ga3 O16 C53 C52 -172.3(13) . . C57 C52 C53 O16 -178.1(15) . . C51 C52 C53 O16 0(2) . . C57 C52 C53 C54 4(2) . . C51 C52 C53 C54 -178.3(14) . . O16 C53 C54 C55 179.0(15) . . C52 C53 C54 C55 -3(3) . . O16 C53 C54 O17 2(2) . . C52 C53 C54 O17 -179.7(14) . . Ga3 O17 C54 C55 174.5(14) . . Ga1 O17 C54 C55 4.3(19) . . Ga3 O17 C54 C53 -8.4(18) . . Ga1 O17 C54 C53 -178.6(13) . . C53 C54 C55 C56 0(3) . . O17 C54 C55 C56 177.1(15) . . C53 C54 C55 O18 -178.7(14) . . O17 C54 C55 O18 -2(2) . . Ga1 O18 C55 C54 -2.1(18) . . Ga1 O18 C55 C56 179.1(13) . . C54 C55 C56 C57 1(3) . . O18 C55 C56 C57 -179.9(15) . . C54 C55 C56 C98 -176.2(16) . 2_655 O18 C55 C56 C98 2(3) . 2_655 C53 C52 C57 C56 -2(3) . . C51 C52 C57 C56 179.8(15) . . C55 C56 C57 C52 0(3) . . C98 C56 C57 C52 177.3(16) 2_655 . C49 C51 C58 C59 168.0(19) . . C52 C51 C58 C59 -68(2) . . C51 C58 C59 C60 -176(2) . . C58 C59 C60 C61 179(3) . . C98 C70 C71 C73 60(3) . . C70 C71 C73 C74 71(3) . . C85 C80 C81 C82 -1(3) . . C110 C80 C81 C82 178.6(17) 2_655 . C85 C80 C81 O19 178.8(16) . . C110 C80 C81 O19 -2(3) 2_655 . Ga9 O19 C81 C80 -176.6(14) . . Ga9 O19 C81 C82 3.0(19) . . C80 C81 C82 C83 -2(3) . . O19 C81 C82 C83 178.1(16) . . C80 C81 C82 O20 -177.2(15) . . O19 C81 C82 O20 3(2) . . Ga8 O20 C82 C81 -177.7(14) . . Ga9 O20 C82 C81 -7.6(19) . . Cd1 O20 C82 C81 145.4(15) . . Ga8 O20 C82 C83 6.8(18) . . Ga9 O20 C82 C83 177.0(13) . . Cd1 O20 C82 C83 -30.0(18) . . Ga8 O21 C83 C82 -4(2) . . Cd1 O21 C83 C82 29.0(19) . . Ga8 O21 C83 C84 175.0(15) . . Cd1 O21 C83 C84 -151.6(16) . . C81 C82 C83 O21 -176.9(16) . . O20 C82 C83 O21 -2(2) . . C81 C82 C83 C84 4(3) . . O20 C82 C83 C84 179.0(15) . . O21 C83 C84 C85 178.4(17) . . C82 C83 C84 C85 -2(3) . . O21 C83 C84 C86 0(3) . . C82 C83 C84 C86 179.5(16) . . C83 C84 C85 C80 0(3) . . C86 C84 C85 C80 177.6(17) . . C81 C80 C85 C84 2(3) . . C110 C80 C85 C84 -177.3(17) 2_655 . C85 C84 C86 C93 30(3) . . C83 C84 C86 C93 -151.9(18) . . C85 C84 C86 C87 -96(2) . . C83 C84 C86 C87 82(2) . . C93 C86 C87 C88 142(2) . . C84 C86 C87 C88 -92(2) . . C93 C86 C87 C92 -43(3) . . C84 C86 C87 C92 83(2) . . Ga6 O22 C88 C89 1(2) . . Ga6 O22 C88 C87 -179.3(16) . . C92 C87 C88 C89 2(3) . . C86 C87 C88 C89 177.3(18) . . C92 C87 C88 O22 -178.1(17) . . C86 C87 C88 O22 -3(3) . . O22 C88 C89 C90 173.7(18) . . C87 C88 C89 C90 -6(3) . . O22 C88 C89 O23 -1(3) . . C87 C88 C89 O23 179.1(16) . . Ga6 O23 C89 C88 1(2) . . Ga5 O23 C89 C88 172.5(15) . . Ga6 O23 C89 C90 -174.4(14) . . Ga5 O23 C89 C90 -3(2) . . C88 C89 C90 O24 -173.0(18) . . O23 C89 C90 O24 2(3) . . C88 C89 C90 C91 8(3) . . O23 C89 C90 C91 -177.5(17) . . Ga5 O24 C90 C89 0(2) . . Ga5 O24 C90 C91 179.3(15) . . C89 C90 C91 C92 -4(3) . . O24 C90 C91 C92 176.3(17) . . C89 C90 C91 C110 178.2(19) . . O24 C90 C91 C110 -1(3) . . C90 C91 C92 C87 0(3) . . C110 C91 C92 C87 177.7(19) . . C88 C87 C92 C91 1(3) . . C86 C87 C92 C91 -174(2) . . C84 C86 C93 C94 173(2) . . C87 C86 C93 C94 -62(3) . . C86 C93 C94 C95 -49(3) . . C93 C94 C95 C97 -72(6) . . C50 C45 C98 C70 -32(3) . . C46 C45 C98 C70 148.9(17) . . C50 C45 C98 C56 99(2) . 2_655 C46 C45 C98 C56 -80(2) . 2_655 C71 C70 C98 C45 -177.4(17) . . C71 C70 C98 C56 55(2) . 2_655 C92 C91 C110 C80 -86(3) . 2_655 C90 C91 C110 C80 91(3) . 2_655 C92 C91 C110 C111 43(3) . . C90 C91 C110 C111 -139(2) . . C80 C110 C111 C112 -71(3) 2_655 . C91 C110 C111 C112 164(2) . . C110 C111 C112 C113 -164(2) . . C111 C112 C113 C114 -177(2) . . C125 C120 C121 C122 0(3) . . C147 C120 C121 C122 -179.6(18) . . C125 C120 C121 O25 -175.7(16) . . C147 C120 C121 O25 5(3) . . Ga2 O25 C121 C122 0(2) . . Ga2 O25 C121 C120 176.2(15) . . C120 C121 C122 O26 178.7(16) . . O25 C121 C122 O26 -5(3) . . C120 C121 C122 C123 -2(3) . . O25 C121 C122 C123 173.9(17) . . Ga2 O26 C122 C121 7(2) . . Ga3 O26 C122 C121 166.4(17) . . Ga2 O26 C122 C123 -172.2(13) . . Ga3 O26 C122 C123 -13.0(18) . . Ga3 O27 C123 C124 -169.2(16) . . Ga3 O27 C123 C122 8(2) . . C121 C122 C123 O27 -175.4(19) . . O26 C122 C123 O27 4(2) . . C121 C122 C123 C124 2(3) . . O26 C122 C123 C124 -178.6(15) . . O27 C123 C124 C125 177.1(18) . . C122 C123 C124 C125 0(3) . . O27 C123 C124 C126 2(3) . . C122 C123 C124 C126 -175.3(16) . . C123 C124 C125 C120 -2(3) . . C126 C124 C125 C120 172.7(18) . . C121 C120 C125 C124 2(3) . . C147 C120 C125 C124 -178.4(18) . . C125 C124 C126 C127 -90(2) . . C123 C124 C126 C127 85(2) . . C125 C124 C126 C148 37(3) . . C123 C124 C126 C148 -147.6(19) . . C148 C126 C127 C128 142(2) . . C124 C126 C127 C128 -91(2) . . C148 C126 C127 C132 -36(3) . . C124 C126 C127 C132 92(2) . . C132 C127 C128 C129 -7(3) . . C126 C127 C128 C129 175.4(16) . . C132 C127 C128 O28 175.0(15) . . C126 C127 C128 O28 -3(3) . . C127 C128 C129 C130 5(3) . . O28 C128 C129 C130 -176.3(16) . . C127 C128 C129 O29 -174.7(16) . . O28 C128 C129 O29 4(2) . . Cd2 O29 C129 C130 12(2) 2_655 . Cd2 O29 C129 C128 -168.2(13) 2_655 . C128 C129 C130 O30 177.7(15) . . O29 C129 C130 O30 -2(2) . . C128 C129 C130 C131 0(3) . . O29 C129 C130 C131 179.9(15) . . O1S O30 C130 C129 27(4) 2_655 . Cd2 O30 C130 C129 -7.6(19) 2_655 . O1S O30 C130 C131 -156(3) 2_655 . Cd2 O30 C130 C131 170.1(13) 2_655 . C129 C130 C131 C132 -3(2) . . O30 C130 C131 C132 179.4(15) . . C129 C130 C131 C133 178.2(16) . . O30 C130 C131 C133 1(3) . . C130 C131 C132 C127 1(3) . . C133 C131 C132 C127 -179.9(17) . . C128 C127 C132 C131 3(3) . . C126 C127 C132 C131 -178.8(17) . . C132 C131 C133 C134 -92(2) . . C130 C131 C133 C134 87(2) . . C132 C131 C133 C160 41(3) . . C130 C131 C133 C160 -140.2(19) . . C160 C133 C134 C139 -39(2) . . C131 C133 C134 C139 91(2) . . C160 C133 C134 C135 140.5(19) . . C131 C133 C134 C135 -90(2) . . Ga7 O31 C135 C136 2(2) 2_655 . Ga7 O31 C135 C134 -175.7(15) 2_655 . C139 C134 C135 C136 2(3) . . C133 C134 C135 C136 -176.8(18) . . C139 C134 C135 O31 179.6(17) . . C133 C134 C135 O31 0(3) . . O31 C135 C136 C137 176.9(17) . . C134 C135 C136 C137 -6(3) . . O31 C135 C136 O32 0(3) . . C134 C135 C136 O32 176.9(16) . . Ga9 O32 C136 C135 175.1(15) 2_655 . Ga7 O32 C136 C135 -1(2) 2_655 . Ga9 O32 C136 C137 -2(2) 2_655 . Ga7 O32 C136 C137 -178.2(16) 2_655 . C135 C136 C137 O33 -175.4(18) . . O32 C136 C137 O33 2(3) . . C135 C136 C137 C138 5(3) . . O32 C136 C137 C138 -177.9(18) . . Ga9 O33 C137 C136 0(2) 2_655 . Ga9 O33 C137 C138 179.3(16) 2_655 . C136 C137 C138 C139 0(3) . . O33 C137 C138 C139 180.0(18) . . C136 C137 C138 C140 178.2(18) . . O33 C137 C138 C140 -2(3) . . C137 C138 C139 C134 -3(3) . . C140 C138 C139 C134 178.6(19) . . C135 C134 C139 C138 2(3) . . C133 C134 C139 C138 -178.6(18) . . C139 C138 C140 C170 33(3) . . C137 C138 C140 C170 -145(2) . . C139 C138 C140 C141 -89(3) . . C137 C138 C140 C141 92(2) . . C170 C140 C141 C146 -29(3) . . C138 C140 C141 C146 94(2) . . C170 C140 C141 C142 145.4(19) . . C138 C140 C141 C142 -92(2) . . Ga5 O34 C142 C143 8(2) . . Ga5 O34 C142 C141 -175.4(16) . . C146 C141 C142 C143 -3(3) . . C140 C141 C142 C143 -178.1(18) . . C146 C141 C142 O34 179.8(19) . . C140 C141 C142 O34 5(3) . . O34 C142 C143 C144 175.1(18) . . C141 C142 C143 C144 -2(3) . . O34 C142 C143 O35 -5(3) . . C141 C142 C143 O35 178.5(18) . . Ga5 O35 C143 C142 -1(2) . . Ga4 O35 C143 C142 174.5(16) . . Ga5 O35 C143 C144 179.2(14) . . Ga4 O35 C143 C144 -5(2) . . Ga4 O36 C144 C143 -2(2) . . Ga4 O36 C144 C145 178.4(13) . . C142 C143 C144 O36 -174.9(18) . . O35 C143 C144 O36 5(3) . . C142 C143 C144 C145 5(3) . . O35 C143 C144 C145 -175.2(15) . . O36 C144 C145 C146 176.9(16) . . C143 C144 C145 C146 -3(3) . . O36 C144 C145 C147 3(3) . . C143 C144 C145 C147 -176.7(18) . . C142 C141 C146 C145 5(3) . . C140 C141 C146 C145 179.5(17) . . C144 C145 C146 C141 -2(3) . . C147 C145 C146 C141 171.6(19) . . C125 C120 C147 C145 92(2) . . C121 C120 C147 C145 -88(2) . . C125 C120 C147 C180 -35(3) . . C121 C120 C147 C180 144(2) . . C146 C145 C147 C120 -89(2) . . C144 C145 C147 C120 84(2) . . C146 C145 C147 C180 43(3) . . C144 C145 C147 C180 -143.7(19) . . C127 C126 C148 C149 -176(2) . . C124 C126 C148 C149 58(3) . . C126 C148 C149 C150 53(3) . . C148 C149 C150 C151 171(3) . . C134 C133 C160 C161 -62(2) . . C131 C133 C160 C161 170.8(19) . . C133 C160 C161 C162 -91(4) . . C160 C161 C162 C163 -172(4) . . C138 C140 C170 C171 -179(2) . . C141 C140 C170 C171 -60(3) . . C140 C170 C171 C172 -50(4) . . C170 C171 C172 C173 -83(4) . . C120 C147 C180 C183 -168(3) . . C145 C147 C180 C183 63(4) . . C120 C147 C180 C181 -60(4) . . C145 C147 C180 C181 171(3) . . C147 C180 C181 C182 -173(4) . . C183 C180 C181 C182 -49(5) . . C180 C181 C182 C186 -66(7) . . C147 C180 C183 C184 172(4) . . C181 C180 C183 C184 54(5) . . C180 C183 C184 C185 -176(4) . . O58 Cd2 O1S O30 -72.8(18) . 2_655 O29 Cd2 O1S O30 35(2) 2_655 2_655 O61 Cd2 O1S O30 122(2) . 2_655 O11 Cd2 O1S O30 -162.2(11) . 2_655 O10 Cd2 O1S O30 -141(3) . 2_655 O14 Cd2 O1S O30 105.5(19) 2_655 2_655 O59 Cd2 O1S O30 -49(3) . 2_655