#------------------------------------------------------------------------------
#$Date: 2023-06-06 07:33:28 +0200 (Tue, 06 Jun 2023) $
#$Revision: 284381 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022744
loop_
_publ_author_name
'Vinaya, ?'
'Anil Kumar, Haleyur G.'
'Mohan Kumar, Thaluru M.'
'Lakshmana, Beliyaiah'
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Syntheses, crystal structures and Hirshfeld surface analyses of four
mol-ecular salts of amitriptynol.
;
_journal_coeditor_code HB8061
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 451
_journal_page_last 457
_journal_paper_doi 10.1107/S2056989023003225
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C20 H26 N O +, C9 H9 O4 -, 3H2 O'
_chemical_formula_moiety 'C20 H26 N O +, C9 H9 O4 -, 3(H2 O)'
_chemical_formula_sum 'C29 H41 N O8'
_chemical_formula_weight 531.63
_chemical_name_common
;
Amitriptynolium 3,4-dimethoxybenzoate trihydrate
;
_chemical_name_systematic
'(3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 3,4-dimethoxybenzoate trihydrate'
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 90
_cell_angle_beta 108.238(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.6750(3)
_cell_length_b 55.2061(19)
_cell_length_c 12.3988(4)
_cell_measurement_reflns_used 9909
_cell_measurement_temperature 90.0(2)
_cell_measurement_theta_max 74.41
_cell_measurement_theta_min 3.20
_cell_volume 5639.7(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type 'Bruker D8 Venture dual source'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0343
_diffrn_reflns_av_unetI/netI 0.0431
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 68
_diffrn_reflns_limit_k_min -67
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 22593
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 74.509
_diffrn_reflns_theta_min 1.600
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.743
_exptl_absorpt_correction_T_max 0.982
_exptl_absorpt_correction_T_min 0.858
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.252
_exptl_crystal_description 'cut block'
_exptl_crystal_F_000 2288
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.240
_exptl_crystal_size_min 0.180
_refine_diff_density_max 0.168
_refine_diff_density_min -0.196
_refine_ls_abs_structure_details
;
Flack x obtained from 2935 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.00(7)
_refine_ls_extinction_coef 0.00036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.023
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 773
_refine_ls_number_reflns 9069
_refine_ls_number_restraints 160
_refine_ls_restrained_S_all 1.038
_refine_ls_R_factor_all 0.0362
_refine_ls_R_factor_gt 0.0310
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+1.2839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0715
_refine_ls_wR_factor_ref 0.0744
_reflns_number_gt 8333
_reflns_number_total 9069
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8061sup1.cif
_cod_data_source_block II
_cod_depositor_comments
'Adding full bibliography for 2022743--2022746.cif.'
_cod_original_sg_symbol_H-M 'C c'
_cod_database_code 2022744
_cod_database_fobs_code 2022744
_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 0.808
_shelx_estimated_absorpt_t_max 0.878
_shelx_hkl_file
;
2 0 0 8363.60 281.891 5
-4 0 0 2019.24 71.6911 4
-6 0 0 1016.37 41.0152 4
6 0 0 1019.30 45.3671 2
-8 0 0 105.134 13.7443 6
8 0 0 89.8087 15.4796 8
1 -1 0 3670.55 128.181 5
1 1 0 3916.76 127.802 5
-3 -1 0 877.995 34.1350 4
3 -1 0 959.966 34.1921 5
3 1 0 982.729 33.9871 5
-3 1 0 934.290 34.4016 4
-5 -1 0 416.796 19.5834 4
-5 1 0 438.288 19.7257 4
-7 -1 0 85.2265 13.3868 4
7 -1 0 77.5299 13.2149 8
7 -1 0 105.412 13.9043 2
-7 -1 0 73.3113 10.8731 6
-7 1 0 68.9484 10.6557 6
-7 1 0 92.3105 13.8576 4
7 1 0 87.3322 13.6610 8
7 1 0 118.893 14.7007 2
0 -2 0 0.01599 0.18831 4
-2 -2 0 6950.39 235.172 4
2 -2 0 6886.82 235.380 5
-2 2 0 7068.74 235.882 4
2 2 0 6955.87 234.597 5
-4 -2 0 108.473 7.50388 4
-4 2 0 114.401 7.74407 4
-6 -2 0 78.8983 9.83316 4
6 -2 0 79.3165 13.8891 2
6 2 0 73.4202 12.3511 2
-6 2 0 81.3528 10.1009 4
8 -2 0 87.3303 14.5812 8
8 2 0 99.1828 15.4339 8
-8 2 0 96.7887 11.8688 6
1 -3 0 1036.79 36.9030 5
-1 -3 0 1059.36 36.0018 9
-1 -3 0 1095.77 36.8276 4
-1 3 0 1065.82 37.0417 4
1 3 0 1100.77 36.5477 5
-3 -3 0 511.289 20.4954 4
3 -3 0 487.732 19.7389 5
3 3 0 491.279 18.8704 5
-3 3 0 551.475 20.8023 4
-5 -3 0 1065.36 39.2662 4
-5 3 0 952.403 39.0631 4
-7 -3 0 108.752 13.3533 4
7 -3 0 86.6245 14.3398 8
7 -3 0 85.6478 13.5820 2
-7 -3 0 72.0410 10.8178 6
-7 3 0 66.1193 10.3345 6
7 3 0 95.2588 14.1350 8
-7 3 0 89.5489 13.8050 4
9 3 0 253.588 15.5494 8
0 -4 0 162.135 5.56122 4
0 -4 0 142.913 5.44894 5
0 4 0 152.031 5.44919 5
2 -4 0 2423.07 84.8951 5
-2 -4 0 2479.44 84.8241 4
2 4 0 2513.59 84.2468 5
-2 4 0 2503.64 85.3378 4
-4 -4 0 3693.93 122.619 4
-4 4 0 3449.47 125.255 4
-6 -4 0 41.7038 6.68190 4
6 -4 0 30.9838 10.2474 2
6 4 0 21.7246 9.06158 2
-6 4 0 30.4171 6.68114 4
8 -4 0 319.829 18.2798 8
8 4 0 269.066 21.3323 8
-8 4 0 277.938 17.1899 6
-1 -5 0 2603.56 89.8977 4
1 -5 0 2644.74 90.6697 5
-1 5 0 2683.70 90.7520 4
1 5 0 2717.08 89.6383 5
3 -5 0 3358.67 118.403 5
3 5 0 3463.93 114.520 5
-5 -5 0 70.2826 7.47298 4
-5 5 0 68.2067 7.80725 4
-7 -5 0 87.7949 13.2017 4
7 -5 0 92.3676 13.4154 2
-7 -5 0 79.1773 13.4684 6
7 -5 0 118.157 16.6062 8
7 5 0 91.7860 17.4681 7
-7 5 0 88.5588 13.9394 4
7 5 0 92.5854 14.3543 8
7 5 0 87.4016 14.7741 3
-7 5 0 70.4713 10.2309 6
9 5 0 249.046 16.0915 1
9 5 0 232.140 15.7600 8
0 -6 0 37.9432 1.82360 5
0 -6 0 39.7310 1.92878 4
2 -6 0 3518.35 119.419 5
-2 -6 0 3352.55 118.766 4
-2 6 0 3555.28 119.784 4
2 6 0 3568.89 118.250 5
-4 -6 0 7747.89 271.676 4
-4 6 0 8220.04 272.204 4
6 -6 0 64.7993 9.74693 2
-6 -6 0 74.2906 9.76569 4
6 6 0 54.7972 12.2877 2
-6 6 0 90.0655 10.5686 4
-8 -6 0 136.134 15.2467 6
8 -6 0 130.840 14.5558 8
-8 6 0 130.465 13.9350 6
10 -6 0 187.428 9.68301 1
1 -7 0 2534.04 90.1429 5
1 7 0 2752.23 89.1171 5
3 -7 0 734.954 28.1436 5
-3 -7 0 754.179 28.4117 4
3 7 0 765.649 26.9992 5
-3 7 0 774.391 28.1517 4
-5 -7 0 882.808 33.5814 4
-5 7 0 809.184 34.4372 4
7 -7 0 45.0314 11.4474 8
7 -7 0 35.9000 14.0792 7
7 -7 0 47.6809 7.81302 2
-7 -7 0 60.9239 10.4278 6
-7 -7 0 63.2776 9.74440 4
-7 7 0 65.3444 9.50622 6
-7 7 0 41.7232 9.93829 4
7 7 0 43.8228 10.6211 2
7 7 0 42.5749 10.7593 3
7 7 0 66.4933 13.7419 8
9 7 0 43.7798 8.04601 1
9 7 0 22.8953 9.21247 8
-9 7 0 37.3614 5.38540 6
2 -8 0 609.733 22.6454 5
-2 -8 0 601.722 22.5756 4
-2 8 0 615.237 22.3702 4
2 8 0 626.251 21.7196 5
-4 -8 0 364.065 15.9501 4
-4 8 0 360.193 16.6969 4
6 -8 0 400.920 22.6041 2
-6 -8 0 436.392 20.1570 4
6 -8 0 368.264 23.1286 8
6 8 0 384.137 23.6811 3
-6 8 0 396.466 20.8790 4
6 8 0 364.703 23.1243 2
8 -8 0 117.556 12.5446 8
-8 -8 0 130.479 15.1083 6
8 -8 0 128.585 11.3408 2
8 8 0 114.636 17.6807 8
-8 8 0 125.161 13.6412 6
10 -8 0 12.4213 3.83237 1
-10 8 0 17.9311 2.81202 6
1 -9 0 1978.62 70.2523 5
-1 -9 0 2011.14 67.2065 4
-1 9 0 2042.72 70.3519 4
1 9 0 2015.70 66.8990 5
-3 -9 0 873.676 31.8617 4
3 -9 0 862.272 31.6806 5
3 9 0 862.655 31.4185 5
-3 9 0 877.577 32.1845 4
-5 -9 0 52.2302 6.74452 4
-5 9 0 53.2757 7.62578 4
-7 -9 0 27.0131 9.56119 6
7 -9 0 26.3243 7.31139 2
7 -9 0 21.7826 8.49318 8
7 -9 0 26.4035 13.3256 7
7 9 0 35.8267 11.9402 3
7 9 0 21.9289 8.90133 2
7 9 0 27.7458 13.3392 8
-7 9 0 41.4749 10.1427 6
-9 9 0 -4.2824 3.84452 6
0 -10 0 184.477 7.18038 5
0 10 0 182.321 7.01303 4
-2 -10 0 477.391 18.4186 4
2 -10 0 491.623 18.6415 5
-2 10 0 499.253 18.9282 4
2 10 0 507.010 18.0029 5
-4 -10 0 204.734 10.5268 4
-4 10 0 200.936 11.2751 4
-6 -10 0 106.417 17.7442 6
6 -10 0 125.893 18.1387 8
6 -10 0 138.004 16.0644 2
6 10 0 110.882 16.5364 2
6 10 0 107.285 18.5289 3
8 -10 0 290.119 15.6301 2
-8 -10 0 256.907 19.2040 6
8 -10 0 287.604 17.8386 8
-8 10 0 267.385 17.4811 6
8 10 0 278.349 16.4883 2
10 -10 0 18.5127 4.29612 1
-10 -10 0 18.8504 3.71790 6
-10 10 0 19.2688 2.93658 6
1 -11 0 622.873 22.5896 5
-1 -11 0 649.458 22.4699 4
1 11 0 629.038 22.0962 5
-1 11 0 618.839 22.6421 4
-3 -11 0 463.981 17.8657 4
3 -11 0 426.636 18.2578 5
3 11 0 449.950 17.1199 5
-3 11 0 445.837 18.3512 4
-5 -11 0 209.223 12.2558 4
-5 11 0 217.425 14.3435 4
-7 -11 0 141.100 16.9229 6
7 -11 0 140.001 18.9808 7
7 11 0 120.295 18.8777 7
-7 11 0 110.712 14.7167 6
7 11 0 127.389 16.6790 8
-9 11 0 65.0643 7.60006 6
0 -12 0 1151.24 40.4995 5
0 12 0 1201.40 40.6441 4
2 -12 0 529.533 20.5135 5
-2 -12 0 541.439 20.4326 4
2 12 0 573.020 19.9685 5
-2 12 0 555.525 20.7506 4
-4 -12 0 495.181 20.1839 4
-4 12 0 488.435 21.4113 4
-6 -12 0 393.477 27.6630 6
-6 -12 0 420.827 20.5978 4
-6 12 0 396.967 22.5334 6
-6 12 0 449.818 22.6172 4
8 -12 0 133.724 10.8136 2
8 -12 0 124.086 11.9421 8
-8 -12 0 119.851 12.8563 6
8 12 0 140.929 18.3791 8
-8 12 0 132.653 13.9197 6
8 12 0 123.795 12.3798 2
-10 -12 0 23.3435 3.74350 6
10 -12 0 26.2054 3.43527 1
-10 12 0 25.1180 4.18368 6
1 -13 0 2471.89 81.4006 5
-1 -13 0 2244.14 80.6430 4
-1 13 0 2368.45 81.4005 4
1 13 0 2394.23 80.3689 5
-3 -13 0 494.561 19.5598 4
3 -13 0 480.153 20.2765 5
-3 13 0 501.063 19.9350 4
3 13 0 504.200 18.7302 5
-5 -13 0 1925.06 70.0908 4
-5 13 0 1953.28 71.6061 4
-7 -13 0 186.123 16.1077 4
-7 13 0 211.705 19.2644 4
-9 13 0 3.76322 4.08882 6
0 -14 0 318.126 11.2467 5
0 14 0 285.190 11.5462 4
-2 -14 0 2272.99 78.5035 4
2 -14 0 2305.18 78.7756 5
2 14 0 2307.41 77.9315 5
-2 14 0 2238.47 79.4987 4
-4 -14 0 65.3437 6.03445 4
-4 14 0 63.9983 6.95933 4
6 -14 0 213.146 16.8388 2
-6 -14 0 235.261 14.0701 4
-6 -14 0 163.327 23.4083 6
-6 14 0 227.570 17.8184 6
6 14 0 220.620 18.1037 2
-6 14 0 195.942 15.8091 4
6 14 0 154.264 19.6620 3
6 14 0 177.723 24.4335 7
8 -14 0 108.503 14.7993 8
10 -14 0 141.412 8.21173 1
-10 -14 0 140.339 7.80463 6
-10 14 0 142.093 6.84028 6
-1 -15 0 3065.01 107.645 4
1 -15 0 3239.02 108.478 5
-1 15 0 3173.15 108.525 4
1 15 0 3203.51 107.321 5
-3 -15 0 307.166 13.2142 4
3 -15 0 292.373 14.0688 5
-3 15 0 314.049 14.2669 4
3 15 0 309.736 12.8475 5
-5 -15 0 213.208 11.9703 4
-5 15 0 183.348 13.4993 4
-7 -15 0 530.477 27.1619 4
-7 -15 0 541.070 29.8189 6
7 -15 0 546.936 25.3247 2
7 -15 0 542.936 26.3305 8
-7 15 0 622.282 28.7611 6
7 15 0 540.405 30.0117 3
7 15 0 546.459 28.8630 2
9 -15 0 9.64480 4.33567 2
9 -15 0 13.1819 4.77279 1
9 15 0 14.0820 7.34480 2
0 -16 0 574.911 20.9720 5
0 16 0 590.502 21.1367 4
2 -16 0 1040.92 38.0437 5
2 16 0 1058.26 36.7998 5
-4 -16 0 30.4886 5.01683 4
-4 16 0 35.5599 5.83827 4
6 -16 0 33.9662 13.1172 7
6 -16 0 56.6047 9.17079 2
-6 -16 0 50.6562 7.18773 4
6 -16 0 42.1856 9.41704 8
6 16 0 57.9742 12.0081 3
-6 16 0 39.5439 8.58809 4
6 16 0 42.9575 10.3730 2
6 16 0 24.8706 20.2901 7
-8 -16 0 -5.4521 7.53328 6
-8 16 0 5.02099 5.22798 6
10 -16 0 12.7514 3.14301 1
-10 -16 0 10.9352 3.12660 6
-1 -17 0 731.513 26.7834 4
1 -17 0 769.181 27.1681 5
1 17 0 743.051 26.4059 5
-1 17 0 737.885 27.0987 4
-3 -17 0 1510.57 51.9628 4
3 -17 0 1466.86 52.7812 5
3 17 0 1464.21 50.9483 5
-3 17 0 1407.42 53.6105 4
-5 -17 0 30.4346 5.61238 4
-5 17 0 29.8071 6.17189 4
7 -17 0 363.286 19.5881 2
-7 -17 0 375.057 22.9934 6
7 -17 0 370.222 20.6195 8
7 -17 0 347.425 22.4514 7
-7 17 0 376.523 19.4199 6
7 17 0 365.094 30.3360 7
7 17 0 381.254 24.4016 3
7 17 0 377.907 22.4866 2
9 -17 0 220.056 10.6489 2
-9 -17 0 195.515 14.0694 6
9 17 0 222.792 10.7313 2
-9 17 0 167.877 11.7611 6
0 -18 0 120.435 5.99490 5
0 18 0 129.332 6.01519 4
-2 -18 0 4048.76 135.283 4
2 -18 0 3973.19 136.824 5
2 18 0 3764.35 135.527 5
-2 18 0 4090.87 135.721 4
6 -18 0 88.7095 15.4168 8
-6 -18 0 119.324 11.2131 4
6 -18 0 108.199 13.9883 2
-6 -18 0 103.521 16.6381 6
6 18 0 92.3410 13.0702 2
6 18 0 114.534 16.1155 3
-6 18 0 122.636 13.0728 6
-6 18 0 121.371 14.3722 4
8 -18 0 140.516 10.4722 2
-8 -18 0 129.791 13.0592 6
8 -18 0 129.639 12.8857 8
-8 18 0 144.648 10.8386 6
8 18 0 133.553 13.2803 2
-1 -19 0 2228.54 73.5835 4
1 -19 0 2131.65 74.1507 5
-1 19 0 2058.14 74.1856 4
-3 -19 0 229.035 10.9077 4
3 -19 0 231.868 12.7114 5
-3 19 0 219.494 11.6588 4
-5 -19 0 211.404 12.2894 4
-5 19 0 208.914 15.8338 4
7 -19 0 373.415 21.7616 8
7 -19 0 374.316 22.4279 7
-7 -19 0 372.105 24.2258 6
7 -19 0 384.335 18.9109 2
7 19 0 392.653 23.2278 3
7 19 0 359.527 30.2378 7
-7 19 0 377.946 19.1992 6
7 19 0 382.790 22.5200 2
9 -19 0 238.919 10.6309 2
-9 -19 0 232.553 13.3131 6
9 19 0 251.222 11.1068 2
-9 19 0 235.178 11.4957 6
0 -20 0 172.553 7.57476 5
0 20 0 155.505 7.43612 4
-2 -20 0 107.751 6.22597 4
2 20 0 108.814 6.29266 5
-2 20 0 112.715 6.82556 4
-4 -20 0 351.585 15.8519 4
-4 20 0 348.941 17.4249 4
6 -20 0 1121.22 43.4210 2
-6 -20 0 1177.64 43.4377 4
6 -20 0 1110.48 44.5230 8
-6 -20 0 1062.52 47.1130 6
6 -20 0 1027.04 44.5009 7
6 20 0 1041.21 51.6681 7
6 20 0 1097.73 46.5292 3
-6 20 0 1079.43 43.5193 6
6 20 0 1071.54 47.2510 2
-6 20 0 1065.14 46.0040 4
-8 -20 0 104.857 12.2185 6
8 -20 0 124.562 12.0534 8
8 -20 0 106.615 9.43236 2
8 20 0 110.865 12.5161 2
-8 20 0 107.379 10.9824 6
1 -21 0 201.628 9.15767 5
-1 21 0 189.384 9.00755 4
1 21 0 193.567 8.67144 4
-3 -21 0 334.623 14.2530 4
3 21 0 316.848 13.9936 5
-3 21 0 329.840 15.4481 4
-5 -21 0 310.045 15.5708 4
-5 21 0 301.093 18.1421 4
7 -21 0 97.4242 13.4217 8
7 -21 0 113.826 10.4113 2
-7 -21 0 116.626 17.6834 6
7 -21 0 117.339 16.2226 7
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-4 -2 14 17.8271 5.82495 10
-4 -2 14 15.1311 6.20893 1
-4 2 14 13.5369 5.96035 10
-2 -2 14 -5.5223 4.93121 1
-2 -2 14 6.99316 5.91988 3
-2 2 14 15.0484 6.48251 1
-2 2 14 1.37321 6.01871 3
0 -2 14 8.65681 3.61971 10
0 2 14 5.84678 5.30004 3
0 2 14 4.98606 4.37636 10
-7 -3 14 120.156 7.80523 3
-7 3 14 105.677 7.02819 3
-5 -3 14 30.9665 5.37004 10
-5 -3 14 41.7502 5.63643 3
-5 3 14 33.4277 6.02805 10
-5 3 14 42.4825 6.53529 3
-3 -3 14 81.1674 10.3222 3
-3 -3 14 77.8681 10.7533 1
-3 3 14 83.4760 8.86244 1
-3 3 14 93.6975 10.1458 3
-1 -3 14 107.711 10.6573 1
-1 -3 14 123.292 9.80000 10
-1 3 14 121.430 12.0693 1
-1 3 14 119.383 11.0539 3
-1 3 14 136.533 8.83963 10
1 3 14 10.1018 4.45875 10
-6 -4 14 14.5697 6.11288 10
-6 -4 14 15.6116 4.20688 3
-6 4 14 22.3343 5.00712 3
-4 -4 14 62.5253 8.33523 1
-4 -4 14 64.9671 8.02598 3
-4 -4 14 62.3248 8.30871 10
-4 4 14 69.7822 7.78652 10
-2 -4 14 65.4556 9.41321 3
-2 -4 14 49.6637 7.44872 1
-2 4 14 56.5164 9.34703 3
0 -4 14 39.1326 5.52473 1
0 -4 14 25.8757 4.94793 10
0 4 14 32.7243 6.45681 3
0 4 14 33.7079 5.26188 10
-7 -5 14 80.6144 6.49828 3
-7 5 14 85.0386 6.81309 3
-5 -5 14 161.755 10.6392 10
-5 -5 14 166.314 10.6768 3
-5 5 14 168.801 10.6169 3
-5 5 14 171.549 11.2441 10
-3 -5 14 183.259 11.2393 3
-3 -5 14 183.589 11.6358 1
-3 5 14 147.638 12.4867 1
-1 -5 14 30.0038 6.03344 1
-1 -5 14 18.6252 8.70693 3
-1 -5 14 30.4972 5.47455 10
-1 5 14 22.1002 6.48771 3
-1 5 14 29.2623 4.76204 10
-6 -6 14 183.988 10.7318 3
-6 -6 14 174.087 11.7634 10
-6 6 14 189.021 11.0682 3
-4 -6 14 63.2081 9.40787 10
-4 -6 14 56.8845 8.05905 1
-4 -6 14 71.8493 9.24034 3
-4 6 14 71.0462 7.80549 3
-4 6 14 67.4553 8.75558 10
-2 -6 14 -2.4167 6.12689 3
-2 -6 14 5.37680 4.88223 10
-2 -6 14 4.90766 6.13012 1
-2 6 14 5.56664 4.64719 3
-2 6 14 -6.0326 7.79150 10
0 -6 14 33.8034 5.53115 1
0 6 14 37.0977 5.68406 10
-7 -7 14 22.5355 3.93477 3
-7 7 14 18.9354 3.70656 3
-5 -7 14 121.029 9.95458 3
-5 -7 14 104.345 9.78337 10
-5 7 14 108.360 8.60063 3
-3 -7 14 273.914 15.0650 3
-3 -7 14 265.327 14.4638 1
-3 7 14 317.508 16.6819 3
-3 7 14 273.892 14.1459 10
-1 -7 14 85.0683 8.55298 10
-1 -7 14 67.6065 8.90604 1
-1 7 14 67.8884 9.19840 3
-1 7 14 74.7284 7.19297 10
1 7 14 12.5139 6.90259 10
-6 -8 14 9.91245 5.90715 10
-6 -8 14 13.4554 5.08946 3
-6 8 14 14.4493 4.99923 3
-4 -8 14 120.640 10.0502 10
-4 -8 14 127.731 10.4662 3
-4 -8 14 127.767 9.79337 1
-4 8 14 124.912 9.15106 10
-4 8 14 139.805 10.8942 3
-2 -8 14 77.3133 8.52535 1
-2 -8 14 76.9553 8.11200 10
-2 8 14 78.5993 8.45134 10
-2 8 14 61.7361 7.98445 3
0 -8 14 111.253 9.10440 1
0 -8 14 89.6942 9.53701 10
0 8 14 107.863 7.37916 10
-7 -9 14 14.4320 4.22939 3
-7 9 14 21.3413 3.33607 3
-5 -9 14 9.29484 4.75196 10
-5 -9 14 26.4545 5.61596 3
-5 9 14 18.6926 4.63442 3
-5 9 14 26.6214 10.0948 10
-3 -9 14 10.2215 6.17663 3
-3 -9 14 6.38313 8.47140 10
-3 -9 14 8.97159 4.83248 1
-3 9 14 5.01579 4.31579 10
-1 -9 14 85.2420 9.74154 1
-1 -9 14 97.8519 9.34657 10
-1 9 14 91.5110 7.78212 10
-1 9 14 84.8838 8.55789 3
-6 -10 14 77.7179 7.46146 10
-6 10 14 66.2658 6.95534 3
-4 -10 14 19.4940 5.05523 10
-4 -10 14 19.3295 5.20423 1
-4 -10 14 18.7347 6.11138 3
-4 10 14 23.8695 4.80747 3
-4 10 14 20.2816 5.62242 10
-2 -10 14 85.3476 9.68614 1
-2 -10 14 89.8328 8.44305 10
-2 10 14 97.8531 7.92041 10
-2 10 14 100.313 8.60386 3
0 -10 14 2.52357 5.00212 1
0 -10 14 -5.5657 4.38322 10
0 10 14 4.52780 3.39849 10
-7 11 14 13.5987 4.09606 3
-5 -11 14 99.8709 11.1730 3
-5 -11 14 107.314 10.1926 10
-5 11 14 106.887 10.3102 10
-5 11 14 106.242 9.43273 3
-3 -11 14 12.3128 4.77657 10
-3 -11 14 14.9453 4.87586 1
-3 11 14 8.12116 5.61460 3
-3 11 14 9.57795 4.23226 10
-1 -11 14 111.587 9.31531 1
-1 -11 14 100.476 8.32133 10
-1 11 14 93.5959 7.84585 10
-1 11 14 97.8499 9.48255 3
-6 -12 14 24.6971 6.00043 10
-6 -12 14 26.0516 5.13091 3
-6 12 14 38.8416 6.49454 3
-4 -12 14 36.8817 5.76501 10
-4 -12 14 58.1015 7.42750 1
-4 12 14 40.3503 6.11241 10
-4 12 14 46.7855 7.30597 3
-2 -12 14 51.0809 7.35383 1
-2 -12 14 52.3261 7.43981 10
-2 12 14 44.8335 7.40320 3
-2 12 14 51.4454 6.58797 10
0 -12 14 257.277 12.5010 10
0 -12 14 244.533 11.9822 1
0 12 14 248.219 11.7053 10
7 -13 -14 6.57518 2.82261 6
-7 13 14 8.56674 2.70778 3
-5 -13 14 16.8757 5.72581 10
-5 -13 14 19.7919 5.63056 3
-5 13 14 16.6760 4.39326 3
-3 -13 14 75.4788 9.57529 10
-3 -13 14 71.0681 8.24750 1
-3 13 14 77.6496 7.83302 3
-3 13 14 70.5967 8.60681 10
-1 -13 14 72.8142 8.13241 10
-1 -13 14 69.7390 7.32654 1
-1 13 14 75.4144 8.49877 3
-1 13 14 75.1331 7.41735 10
-6 -14 14 79.6137 8.10277 10
4 -14 -14 18.0308 7.29888 6
-4 -14 14 21.2828 4.93844 1
-4 -14 14 16.4339 7.19013 3
-4 -14 14 25.4473 5.05490 10
-4 14 14 19.0659 4.66670 3
-4 14 14 17.1960 6.24255 10
-2 -14 14 42.2355 6.84254 1
-2 -14 14 35.0477 6.08951 10
-2 14 14 27.6928 5.45267 10
-2 14 14 33.1191 5.13898 3
0 -14 14 124.996 9.10644 10
0 -14 14 104.887 8.12892 1
0 14 14 119.025 10.4512 10
-5 -15 14 11.6045 5.49440 10
-5 15 14 12.4233 4.06588 3
-3 -15 14 7.48618 4.64702 1
-3 -15 14 12.7388 4.58203 10
-3 15 14 15.9064 4.46930 3
-3 15 14 12.2353 4.90743 10
-1 -15 14 0.53533 4.03694 1
-1 -15 14 3.01638 4.64652 10
-1 15 14 -2.0515 4.63133 3
-1 15 14 4.36250 3.28421 10
-6 -16 14 61.1583 7.54163 10
6 -16 -14 51.3806 4.92621 6
-4 -16 14 -4.2519 4.07145 10
-4 -16 14 1.84581 4.16047 1
-4 16 14 5.82753 3.97563 3
-2 -16 14 42.8330 7.15878 10
-2 -16 14 44.7584 6.67447 1
-2 16 14 43.3218 6.68110 3
-2 16 14 37.0989 6.16754 10
0 -16 14 136.322 8.80811 1
0 16 14 130.666 8.98821 3
0 16 14 150.561 11.9025 10
-5 -17 14 3.65379 4.21737 10
5 -17 -14 9.57387 4.32367 6
-5 17 14 6.24272 3.62452 3
-3 -17 14 37.3438 5.65204 10
-3 -17 14 62.0098 8.19679 1
-3 17 14 45.6468 7.93157 3
-3 17 14 36.5205 5.60167 10
-1 -17 14 8.09741 3.76506 1
-1 17 14 14.2085 4.03654 3
-1 17 14 11.6997 3.41171 10
6 -18 -14 44.2577 5.92451 6
-6 -18 14 46.5213 6.97763 10
-6 18 14 46.1117 5.57653 3
-4 -18 14 204.374 11.3419 1
-4 -18 14 215.215 12.3663 10
-4 18 14 221.058 11.2706 3
-4 18 14 196.669 11.9179 10
-2 -18 14 14.1189 4.24318 10
-2 -18 14 14.1167 4.24390 1
-2 18 14 10.5956 4.30581 3
-2 18 14 15.1041 3.63930 10
0 -18 14 61.0763 5.85985 1
0 18 14 50.2244 5.58277 10
0 18 14 55.5092 6.38260 3
-5 -19 14 84.7195 9.75368 10
5 -19 -14 77.0660 7.43022 6
-5 19 14 77.0298 6.67154 3
-3 -19 14 19.9678 4.82093 1
-3 -19 14 19.9061 4.98612 10
-3 19 14 24.4060 4.62118 3
-3 19 14 26.5862 5.00878 10
-1 -19 14 32.1910 4.82054 10
-1 -19 14 31.7917 5.34749 1
-1 19 14 33.1926 5.38272 10
-1 19 14 32.1470 4.84346 3
6 -20 -14 29.8909 6.23062 6
-6 20 14 18.5441 4.24132 3
-4 -20 14 0.70689 4.21511 10
-4 -20 14 10.1737 4.28669 1
-4 20 14 -1.3845 3.48980 3
-2 -20 14 81.8804 8.42086 1
-2 -20 14 73.7110 7.77249 10
-2 20 14 72.5783 7.46698 3
-2 20 14 83.2889 6.45349 10
0 -20 14 18.8613 3.77330 1
0 20 14 22.2005 4.35032 3
-5 -21 14 19.7888 5.52279 10
5 -21 -14 22.8969 5.30990 6
-5 21 14 31.0827 5.37054 3
-3 -21 14 5.73574 5.09734 1
-3 -21 14 -0.0461 3.85120 10
-3 21 14 -0.8235 4.81339 10
-3 21 14 6.84122 4.40772 3
-1 -21 14 22.6624 4.23824 10
-1 21 14 19.9320 5.09420 3
-1 21 14 16.2638 6.28957 10
-6 -22 14 22.1771 5.12179 10
-4 -22 14 28.0881 4.75000 1
-4 -22 14 39.2757 6.20332 10
-4 22 14 39.3619 5.68310 3
-2 -22 14 17.3881 3.86969 1
-2 22 14 6.97668 4.90487 10
-2 22 14 15.8551 4.64978 3
-5 -23 14 40.3615 6.09498 10
-5 23 14 40.1999 6.47870 3
-3 -23 14 2.03652 3.94504 1
-3 -23 14 5.07354 3.68072 10
-3 23 14 3.37315 3.65289 3
-3 23 14 9.41199 4.70091 10
-1 -23 14 102.043 6.86726 1
-1 23 14 112.106 7.45389 3
-4 24 14 9.38432 4.20509 3
-2 -24 14 49.1234 6.24252 10
-2 -24 14 47.5659 7.16162 1
-5 -25 14 16.5306 4.50586 10
-1 -25 14 24.8410 3.86807 1
-4 -26 14 5.07944 4.21217 10
-4 -26 14 8.91817 3.50968 1
-4 26 14 6.93862 4.16179 3
-2 -26 14 24.6431 3.63756 1
-2 -26 14 21.2942 4.47038 10
-2 26 14 25.2362 4.40196 3
-3 -27 14 8.32408 3.85699 10
-3 -27 14 -3.4789 3.61174 1
-3 27 14 2.81898 4.13751 3
-4 -28 14 148.626 8.61093 10
-2 -28 14 52.6800 4.89432 1
-2 28 14 59.4066 6.35360 3
-3 -29 14 17.4323 3.71942 10
-3 -29 14 13.3696 3.37947 1
-4 0 15 1.21554 4.31389 3
-4 0 15 -2.9926 3.14571 10
-5 -1 15 51.2765 7.80770 10
-5 -1 15 55.0798 6.28295 3
-5 1 15 49.5680 6.68658 3
-3 -1 15 20.2134 5.08375 10
-3 -1 15 24.0465 5.69013 3
-3 1 15 26.7741 6.23276 10
-3 1 15 19.5654 4.91742 3
-1 -1 15 47.2765 5.98869 10
-1 1 15 53.0150 5.94554 10
-4 -2 15 126.248 10.0318 10
-4 -2 15 145.822 9.05644 3
-4 2 15 120.910 10.3562 3
-4 2 15 143.372 8.77204 10
-2 -2 15 9.38866 4.45928 10
-2 2 15 10.1420 10.0685 3
-5 -3 15 83.2146 9.31063 10
-5 -3 15 93.2805 6.84112 3
-5 3 15 81.2975 7.06754 3
-3 3 15 2.74244 3.49043 3
-3 3 15 5.23721 5.01263 10
-1 -3 15 76.9687 5.90558 10
-1 3 15 68.7467 5.59702 10
-4 -4 15 46.8980 8.17147 10
-4 -4 15 51.9984 6.98165 3
-4 4 15 59.1707 6.32783 10
-2 -4 15 21.6505 5.43428 10
-2 4 15 19.5268 4.56046 3
-5 -5 15 230.366 13.8670 10
-5 5 15 211.114 10.2181 3
-3 -5 15 40.6036 5.50403 1
-3 5 15 37.4334 6.03513 3
-3 5 15 42.3883 6.87725 10
-1 -5 15 8.58359 3.71258 10
-1 5 15 7.36778 3.56319 10
-4 -6 15 61.5885 6.23634 10
-4 6 15 61.8291 7.49946 3
-4 6 15 57.3888 7.56052 10
-2 -6 15 7.70103 3.51909 10
-2 6 15 9.82815 6.09895 10
-2 6 15 9.83878 4.61822 3
-5 -7 15 172.786 10.5052 10
-5 7 15 175.476 8.78155 3
-3 -7 15 103.150 9.98792 10
-3 -7 15 83.1525 7.37349 1
-3 7 15 76.7151 7.93265 3
-3 7 15 100.985 9.51699 10
-1 7 15 6.04001 3.26146 10
-4 -8 15 22.8393 5.74749 10
-4 8 15 17.7071 4.35678 10
-4 8 15 24.2713 3.85796 3
-2 -8 15 59.7857 7.10613 1
-2 -8 15 70.5141 6.08645 10
-2 8 15 68.2351 5.90725 10
-2 8 15 70.6730 6.96683 3
-5 -9 15 33.5446 6.14060 10
-5 9 15 33.2446 5.24411 3
-3 -9 15 22.0814 4.88107 1
-3 9 15 30.5707 4.57110 10
-3 9 15 34.2110 4.49129 3
-4 -10 15 72.7258 6.06484 10
-4 10 15 68.7616 5.94666 3
-4 10 15 66.5187 10.7688 10
-2 -10 15 9.80934 3.55106 10
-2 -10 15 7.11429 3.90338 1
-2 10 15 6.71920 2.85650 10
-2 10 15 2.50834 3.62074 3
-5 11 15 62.3854 5.40646 3
-3 -11 15 0.29429 4.50246 10
-3 -11 15 7.30201 3.22301 1
-3 11 15 8.43120 3.30960 3
-3 11 15 9.64538 3.54226 10
-4 -12 15 0.19264 3.29198 10
-4 12 15 1.00878 3.28008 3
-2 -12 15 17.0992 4.03465 1
-2 -12 15 10.9339 3.32035 10
-2 12 15 10.1200 3.75278 10
-2 12 15 11.6384 3.61188 3
-3 -13 15 31.2245 4.42029 1
-3 -13 15 27.8925 4.02578 10
-3 13 15 31.2035 4.86376 3
-3 13 15 28.7773 4.18123 10
-4 -14 15 17.6956 3.75079 10
-4 14 15 16.8616 3.86349 3
-2 -14 15 82.1462 5.95499 10
-2 -14 15 72.5432 6.32979 1
-2 14 15 73.8199 5.87975 10
-2 14 15 78.8084 6.04641 3
-3 -15 15 44.1372 6.30752 10
-3 -15 15 44.3628 6.48668 1
-3 15 15 45.3379 6.53787 3
-3 15 15 35.7319 8.29633 10
-4 -16 15 34.9306 5.30364 10
-4 16 15 20.0982 4.31240 3
-3 -17 15 46.1539 5.76620 10
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 53387
_shelx_res_file
;
TITL c22014 : space group Cc
c22014.res
created by SHELXL-2019/2 at 12:36:00 on 28-Mar-2023
CELL 1.54178 8.6750 55.2061 12.3988 90.000 108.238 90.000
ZERR 8 0.0003 0.0019 0.0004 0.000 0.002 0.000
LATT -7
SYMM X, -Y, 1/2+Z
SFAC C H N O
UNIT 232 328 8 64
TEMP -183
SIZE 0.30 0.24 0.18
REM FORM cut block
REM COLR colourless
L.S. 10
BOND $H
LIST 4
ACTA
CONF
REM Instructions for potential hydrogen bonds
HTAB O1A O5W
HTAB N1A O2A
HTAB N1A O3A
HTAB C16A O5W
EQIV $1 x+1, y, z
HTAB C23A O2W_$1
HTAB O1B O6W
HTAB N1B O2B
HTAB N1B O3B
HTAB C16B O6W
HTAB O1W O3A
HTAB O1W O3W
EQIV $2 x-1, y, z
HTAB O2W O2A_$2
HTAB O2W O1W
HTAB O3W O3B_$1
HTAB O3W O4W
HTAB O4W O2B
HTAB O4W O2W
EQIV $3 x, y, z-1
HTAB O5W O4B_$3
HTAB O5W O5B_$3
HTAB O5W O3A
EQIV $4 x-1, y, z+1
HTAB O6W O4A_$4
HTAB O6W O5A_$4
HTAB O6W O3B
HTAB
REM Conformation-defining torsion angles:
RTAB tors C6A C7A C8A C9A
RTAB tors C6A C7A' C8A' C9A
RTAB tors C6B C7B C8B C9B
RTAB tors C6B C7B' C8B' C9B
RTAB tors C15A C16A C17A C18A
RTAB tors C16A C17A C18A N1A
RTAB tors C15B C16B C17B C18B
RTAB tors C16B C17B C18B N1B
REM
REM Anion geometries:
MPLA O2A O3A C21A C22A C23A C24A C25A C26A O4A O5A C28A C29A
RTAB tors C26A C25A O5A C29A
MPLA O2B O3B C21B C22B C23B C24B C25B C26B O4B O5B C28B C29B
MPLA C22B C23B C24B C25B C26B C27B
MPLA C22B C21B O2B O3B
REM Anti-bumping restraint needed to prevent too-close contacts between H
REM atoms on the C7 and C16 methylene groups.
DFIX -2.000 0.020 H16C H7BC H16C H8BB H16A H7AC H16A H8AB H16A H7AD H16C H7BA
FMAP 2
PLAN 5
WGHT 0.031100 1.283900
EXTI 0.000362
FVAR 0.42174 0.72309 0.79440 0.82827
O1A 4 0.809720 0.471657 0.101318 11.00000 0.02943 0.02312 =
0.02833 -0.00600 0.01295 -0.00364
H1OA 2 0.727777 0.464675 0.103944 11.00000 0.05037
N1A 3 0.973910 0.426006 0.472050 11.00000 0.02337 0.02161 =
0.02083 -0.00041 0.00526 0.00116
H1NA 2 0.944008 0.415620 0.403724 11.00000 0.03444
C1A 1 0.719450 0.512356 0.126747 11.00000 0.02339 0.02631 =
0.03283 0.00543 0.01781 0.00074
C2A 1 0.608289 0.509192 0.018689 11.00000 0.02238 0.04102 =
0.03991 0.01209 0.01239 -0.00226
AFIX 43
H2A 2 0.601812 0.493898 -0.017580 11.00000 -1.20000
AFIX 0
C3A 1 0.507406 0.527698 -0.036977 11.00000 0.02150 0.06234 =
0.06050 0.02897 0.01418 0.00213
AFIX 43
H3A 2 0.431704 0.525070 -0.110150 11.00000 -1.20000
AFIX 0
C4A 1 0.517684 0.550168 0.015002 11.00000 0.03034 0.04775 =
0.08854 0.03769 0.03396 0.01663
AFIX 43
H4A 2 0.452519 0.563268 -0.023627 11.00000 -1.20000
AFIX 0
C5A 1 0.622614 0.553279 0.122472 11.00000 0.04592 0.03132 =
0.07649 0.01593 0.04491 0.01252
AFIX 43
H5A 2 0.625477 0.568544 0.158415 11.00000 -1.20000
AFIX 0
SAME 0.010 C6A C7A' C8A' C9A
SIMU 0.010 C6A > C8A'
EADP C7A C7A'
EADP C8A C8A'
C6A 1 0.725810 0.534889 0.181525 11.00000 0.04053 0.02320 =
0.05150 0.00736 0.03237 0.00266
PART 1
C7A 1 0.834907 0.540568 0.301017 21.00000 0.07316 0.02118 =
0.04580 -0.00451 0.03461 -0.00276
AFIX 23
H7AA 2 0.774332 0.535915 0.353525 21.00000 -1.20000
H7AB 2 0.847683 0.558391 0.306159 21.00000 -1.20000
AFIX 0
C8A 1 1.004019 0.529739 0.348329 21.00000 0.06240 0.02600 =
0.03853 -0.00878 0.02048 -0.02201
AFIX 23
H8AA 2 1.076644 0.542410 0.393608 21.00000 -1.20000
H8AB 2 0.998948 0.516568 0.401305 21.00000 -1.20000
AFIX 0
PART 0
C9A 1 1.082115 0.519661 0.264915 11.00000 0.03520 0.03080 =
0.03035 0.00434 0.00734 -0.00686
PART 2
C7A' 1 0.829408 0.541392 0.300853 -21.00000 0.07316 0.02118 =
0.04580 -0.00451 0.03461 -0.00276
AFIX 23
H7AC 2 0.801921 0.558060 0.317951 -21.00000 -1.20000
H7AD 2 0.801849 0.530334 0.354952 -21.00000 -1.20000
AFIX 0
C8A' 1 1.009782 0.540013 0.320029 -21.00000 0.06240 0.02600 =
0.03853 -0.00878 0.02048 -0.02201
AFIX 23
H8AC 2 1.063586 0.539017 0.403067 -21.00000 -1.20000
H8AD 2 1.042800 0.555628 0.294696 -21.00000 -1.20000
AFIX 0
PART 0
C10A 1 1.239589 0.526803 0.270400 11.00000 0.03964 0.03036 =
0.05256 0.01007 0.00260 -0.01140
AFIX 43
H10A 2 1.289198 0.539784 0.319256 11.00000 -1.20000
AFIX 0
C11A 1 1.323732 0.515773 0.208123 11.00000 0.03155 0.04544 =
0.10115 0.01273 0.02821 -0.00667
AFIX 43
H11A 2 1.430100 0.521015 0.213257 11.00000 -1.20000
AFIX 0
C12A 1 1.253065 0.497105 0.138342 11.00000 0.04489 0.04841 =
0.11018 -0.00697 0.05176 -0.00273
AFIX 43
H12A 2 1.309878 0.489321 0.093825 11.00000 -1.20000
AFIX 0
C13A 1 1.099160 0.489483 0.132198 11.00000 0.03716 0.02899 =
0.06619 -0.00490 0.03148 -0.00195
AFIX 43
H13A 2 1.052750 0.476225 0.084158 11.00000 -1.20000
AFIX 0
C14A 1 1.010467 0.500421 0.193263 11.00000 0.02430 0.02102 =
0.03079 0.00715 0.01238 -0.00139
C15A 1 0.837263 0.491460 0.179063 11.00000 0.02491 0.02019 =
0.02478 -0.00265 0.01190 -0.00080
C16A 1 0.813321 0.481969 0.289430 11.00000 0.02735 0.01921 =
0.02790 -0.00197 0.01350 -0.00247
AFIX 23
H16A 2 0.828234 0.495479 0.344260 11.00000 -1.20000
H16B 2 0.700971 0.475870 0.272840 11.00000 -1.20000
AFIX 0
C17A 1 0.932328 0.461700 0.342854 11.00000 0.02383 0.02691 =
0.03059 0.00401 0.01124 -0.00025
AFIX 23
H17A 2 0.928203 0.449175 0.284873 11.00000 -1.20000
H17B 2 1.043917 0.468334 0.369343 11.00000 -1.20000
AFIX 0
C18A 1 0.892805 0.450178 0.442360 11.00000 0.02609 0.02241 =
0.02419 -0.00232 0.00960 0.00186
AFIX 23
H18A 2 0.929122 0.461037 0.509095 11.00000 -1.20000
H18B 2 0.773833 0.448128 0.422774 11.00000 -1.20000
AFIX 0
C19A 1 0.915006 0.413156 0.556451 11.00000 0.03912 0.02852 =
0.03058 0.00770 0.01505 0.00746
AFIX 137
H19A 2 0.796673 0.411542 0.527029 11.00000 -1.50000
H19B 2 0.944868 0.422393 0.627505 11.00000 -1.50000
H19C 2 0.964507 0.397033 0.570658 11.00000 -1.50000
AFIX 0
C20A 1 1.152809 0.427663 0.510428 11.00000 0.02385 0.03890 =
0.03982 -0.00199 0.00060 0.00061
AFIX 137
H20A 2 1.189226 0.433926 0.448517 11.00000 -1.50000
H20B 2 1.199354 0.411546 0.532492 11.00000 -1.50000
H20C 2 1.188559 0.438616 0.575741 11.00000 -1.50000
AFIX 0
O2A 4 0.907891 0.394349 0.298573 11.00000 0.02176 0.03090 =
0.03080 -0.00697 0.00401 -0.00114
O3A 4 0.663106 0.408178 0.286165 11.00000 0.02348 0.02697 =
0.02696 -0.00210 0.00996 0.00097
O4A 4 0.801714 0.325157 0.012098 11.00000 0.02212 0.02934 =
0.02819 -0.00576 0.00327 0.00453
O5A 4 0.494564 0.324605 -0.088536 11.00000 0.02317 0.02534 =
0.02238 -0.00188 0.00072 0.00203
C21A 1 0.754797 0.393834 0.256805 11.00000 0.02291 0.02253 =
0.02096 0.00291 0.00733 -0.00196
C22A 1 0.680523 0.375024 0.167304 11.00000 0.02054 0.02138 =
0.01823 0.00200 0.00601 -0.00099
C23A 1 0.781640 0.358716 0.134897 11.00000 0.01843 0.02257 =
0.02206 0.00385 0.00396 -0.00007
AFIX 43
H23A 2 0.895721 0.359291 0.170702 11.00000 -1.20000
AFIX 0
C24A 1 0.715774 0.341775 0.050874 11.00000 0.02358 0.02156 =
0.02083 0.00371 0.00647 0.00252
C25A 1 0.546685 0.341347 -0.003283 11.00000 0.02377 0.01959 =
0.01924 0.00203 0.00433 -0.00024
C26A 1 0.447076 0.357029 0.031234 11.00000 0.02008 0.02309 =
0.02469 0.00318 0.00383 0.00082
AFIX 43
H26A 2 0.332757 0.356322 -0.003274 11.00000 -1.20000
AFIX 0
C27A 1 0.514501 0.373880 0.116705 11.00000 0.02327 0.02261 =
0.02399 0.00390 0.00869 0.00145
AFIX 43
H27A 2 0.445821 0.384642 0.140285 11.00000 -1.20000
AFIX 0
C28A 1 0.974615 0.325503 0.060312 11.00000 0.02125 0.03208 =
0.03209 -0.00332 0.00349 0.00534
AFIX 137
H28A 2 1.021890 0.313054 0.023889 11.00000 -1.50000
H28B 2 1.004536 0.322238 0.141968 11.00000 -1.50000
H28C 2 1.015872 0.341455 0.048111 11.00000 -1.50000
AFIX 0
C29A 1 0.331758 0.326812 -0.162224 11.00000 0.02538 0.03006 =
0.03292 -0.00594 -0.00545 0.00357
AFIX 137
H29A 2 0.311686 0.343562 -0.189141 11.00000 -1.50000
H29B 2 0.256278 0.322455 -0.120829 11.00000 -1.50000
H29C 2 0.315510 0.315935 -0.227306 11.00000 -1.50000
AFIX 0
O2B 4 0.005532 0.351979 0.650976 11.00000 0.02386 0.02817 =
0.02428 -0.00525 0.00715 -0.00381
O3B 4 -0.219946 0.351205 0.699224 11.00000 0.02379 0.02865 =
0.02961 -0.00249 0.00710 -0.00662
O4B 4 0.211974 0.424007 1.069852 11.00000 0.02993 0.02507 =
0.02145 -0.00557 0.00940 -0.00234
O5B 4 0.350574 0.416575 0.918790 11.00000 0.02147 0.02643 =
0.02562 -0.00510 0.00968 -0.00548
C21B 1 -0.078494 0.358665 0.712622 11.00000 0.02333 0.01888 =
0.02190 0.00488 0.00412 -0.00037
C22B 1 -0.006457 0.376488 0.806308 11.00000 0.02094 0.01955 =
0.02008 0.00342 0.00586 0.00101
C23B 1 0.140894 0.388280 0.814672 11.00000 0.02108 0.02160 =
0.01874 0.00280 0.00657 0.00140
AFIX 43
H23B 2 0.193726 0.385270 0.759468 11.00000 -1.20000
AFIX 0
C24B 1 0.208857 0.404171 0.902591 11.00000 0.01884 0.01821 =
0.02007 0.00365 0.00546 0.00151
C25B 1 0.131921 0.408464 0.985342 11.00000 0.02324 0.02078 =
0.02015 0.00097 0.00482 0.00173
C26B 1 -0.013500 0.397154 0.976641 11.00000 0.02778 0.02543 =
0.02302 0.00252 0.01368 0.00218
AFIX 43
H26B 2 -0.066450 0.400164 1.031777 11.00000 -1.20000
AFIX 0
C27B 1 -0.082612 0.381303 0.886822 11.00000 0.02112 0.02485 =
0.02749 0.00376 0.00951 -0.00246
AFIX 43
H27B 2 -0.183243 0.373717 0.880850 11.00000 -1.20000
AFIX 0
C28B 1 0.446132 0.410385 0.847214 11.00000 0.02490 0.03380 =
0.03079 -0.00496 0.01472 -0.00575
AFIX 137
H28D 2 0.386712 0.414694 0.768475 11.00000 -1.50000
H28E 2 0.468079 0.392938 0.852269 11.00000 -1.50000
H28F 2 0.548977 0.419289 0.871932 11.00000 -1.50000
AFIX 0
C29B 1 0.149733 0.426577 1.163556 11.00000 0.04073 0.03505 =
0.02552 -0.00692 0.01502 -0.00410
AFIX 137
H29D 2 0.040051 0.433412 1.136581 11.00000 -1.50000
H29E 2 0.220504 0.437408 1.220407 11.00000 -1.50000
H29F 2 0.146086 0.410670 1.197751 11.00000 -1.50000
AFIX 0
O1B 4 -0.008825 0.279359 0.841476 11.00000 0.02363 0.02095 =
0.02780 -0.00522 0.00475 0.00130
H1OB 2 -0.099245 0.287521 0.827732 11.00000 0.04895
N1B 3 -0.188595 0.324663 0.478859 11.00000 0.02333 0.02187 =
0.02083 0.00025 0.00453 -0.00211
H1NB 2 -0.123658 0.332803 0.549661 11.00000 0.02106
C1B 1 -0.097047 0.237395 0.823008 11.00000 0.01436 0.02105 =
0.02882 0.00356 0.00140 0.00241
C2B 1 -0.109712 0.240378 0.931971 11.00000 0.02206 0.02864 =
0.03249 0.00138 0.00741 0.00237
AFIX 43
H2B 2 -0.087797 0.255825 0.967240 11.00000 -1.20000
AFIX 0
C3B 1 -0.153246 0.221481 0.989914 11.00000 0.02584 0.04396 =
0.03699 0.01182 0.01128 0.00432
AFIX 43
H3B 2 -0.161545 0.224032 1.063669 11.00000 -1.20000
AFIX 0
C4B 1 -0.184517 0.198913 0.939890 11.00000 0.02046 0.03544 =
0.05243 0.01613 0.01019 0.00025
AFIX 43
H4B 2 -0.212209 0.185725 0.979475 11.00000 -1.20000
AFIX 0
C5B 1 -0.175107 0.195719 0.831702 11.00000 0.01938 0.02388 =
0.05099 0.00393 -0.00133 -0.00202
AFIX 43
H5B 2 -0.198988 0.180227 0.797139 11.00000 -1.20000
AFIX 0
SAME 0.010 C6B C7b' C8b' C9B
SIMU 0.010 C6B > C8b'
EADP C7B C7B'
EADP C8B C8B'
C6B 1 -0.131524 0.214545 0.771022 11.00000 0.01834 0.02371 =
0.03197 0.00079 -0.00256 0.00126
PART 1
C7B 1 -0.125404 0.208769 0.652337 31.00000 0.03626 0.02029 =
0.03504 -0.00605 -0.00132 -0.00371
AFIX 23
H7BA 2 -0.234262 0.212447 0.598930 31.00000 -1.20000
H7BB 2 -0.110401 0.191034 0.649269 31.00000 -1.20000
AFIX 0
C8B 1 -0.000076 0.220724 0.603127 31.00000 0.02528 0.03184 =
0.03025 -0.00784 0.00126 0.01022
AFIX 23
H8BA 2 0.039106 0.208199 0.560842 31.00000 -1.20000
H8BB 2 -0.057133 0.233197 0.547578 31.00000 -1.20000
AFIX 0
PART 0
C9B 1 0.145656 0.232406 0.686752 11.00000 0.02556 0.02954 =
0.02573 0.00135 0.00632 0.00446
PART 2
C7B' 1 -0.135923 0.207677 0.651617 -31.00000 0.03626 0.02029 =
0.03504 -0.00605 -0.00132 -0.00371
AFIX 23
H7BC 2 -0.218932 0.217595 0.596256 -31.00000 -1.20000
H7BD 2 -0.167884 0.190459 0.637791 -31.00000 -1.20000
AFIX 0
C8B' 1 0.028647 0.211477 0.632796 -31.00000 0.02528 0.03184 =
0.03025 -0.00784 0.00126 0.01022
AFIX 23
H8BC 2 0.006565 0.212792 0.549693 -31.00000 -1.20000
H8BD 2 0.090553 0.196284 0.656675 -31.00000 -1.20000
AFIX 0
PART 0
C10B 1 0.299237 0.226299 0.683626 11.00000 0.02888 0.02928 =
0.03420 0.00445 0.01233 0.00747
AFIX 43
H10B 2 0.310033 0.213517 0.635197 11.00000 -1.20000
AFIX 0
C11B 1 0.437265 0.238224 0.748774 11.00000 0.02545 0.03533 =
0.05521 0.00745 0.01897 0.00432
AFIX 43
H11B 2 0.541280 0.233658 0.745478 11.00000 -1.20000
AFIX 0
C12B 1 0.421166 0.256909 0.818780 11.00000 0.02258 0.03774 =
0.05689 -0.00281 0.00782 -0.00897
AFIX 43
H12B 2 0.514461 0.265297 0.864353 11.00000 -1.20000
AFIX 0
C13B 1 0.268276 0.263342 0.822145 11.00000 0.02469 0.02529 =
0.03867 -0.00116 0.00714 -0.00150
AFIX 43
H13B 2 0.258570 0.276233 0.870363 11.00000 -1.20000
AFIX 0
C14B 1 0.128562 0.251483 0.757012 11.00000 0.01978 0.02232 =
0.02139 0.00514 0.00398 0.00270
C15B 1 -0.036937 0.258864 0.767728 11.00000 0.02181 0.01952 =
0.02033 -0.00292 0.00337 0.00017
C16B 1 -0.163277 0.266635 0.654593 11.00000 0.01946 0.01824 =
0.02499 -0.00015 0.00300 0.00133
AFIX 23
H16C 2 -0.190054 0.252546 0.602651 11.00000 -1.20000
H16D 2 -0.264023 0.271806 0.669456 11.00000 -1.20000
AFIX 0
C17B 1 -0.101912 0.287415 0.596585 11.00000 0.02168 0.02336 =
0.02441 0.00149 0.00588 0.00116
AFIX 23
H17C 2 -0.034510 0.298558 0.655019 11.00000 -1.20000
H17D 2 -0.033210 0.280764 0.553196 11.00000 -1.20000
AFIX 0
C18B 1 -0.243406 0.301348 0.516668 11.00000 0.02013 0.02126 =
0.02296 0.00002 0.00543 -0.00207
AFIX 23
H18C 2 -0.296440 0.291225 0.449361 11.00000 -1.20000
H18D 2 -0.324476 0.304823 0.555782 11.00000 -1.20000
AFIX 0
C19B 1 -0.328686 0.340982 0.424639 11.00000 0.02929 0.02455 =
0.02835 0.00337 -0.00003 0.00096
AFIX 137
H19D 2 -0.288277 0.356619 0.407438 11.00000 -1.50000
H19E 2 -0.392125 0.343457 0.476692 11.00000 -1.50000
H19F 2 -0.397610 0.333581 0.354196 11.00000 -1.50000
AFIX 0
C20B 1 -0.090083 0.320960 0.401397 11.00000 0.03413 0.03725 =
0.02660 -0.00074 0.01097 -0.00577
AFIX 137
H20D 2 -0.157237 0.313348 0.330950 11.00000 -1.50000
H20E 2 0.002483 0.310452 0.438230 11.00000 -1.50000
H20F 2 -0.050527 0.336639 0.383928 11.00000 -1.50000
AFIX 0
REM The hydrogen bonds of the 4-water ring probably sometimes go the other
REM way round.
DFIX 41.000 0.010 O1W H1W1 O2W H1W2 O3W H1W3 O4W H1W4
DFIX 41.000 0.010 O1W H2W1 O2W H2W2 O3W H2W3 O4W H2W4
DFIX 41.000 0.010 O5W H1W5 O5W H2W5 O6W H1W6 O6W H2W6
DFIX 41.581 0.020 H1W1 H2W1 H1W2 H2W2 H1W3 H2W3 H1W4 H2W4
DFIX 41.581 0.020 H1W5 H2W5 H1W6 H2W6
SIMU 0.010 H1W1 H2W1
SIMU 0.010 H1W2 H2W2
SIMU 0.010 H1W3 H2W3
SIMU 0.010 H1W4 H2W4
SIMU 0.010 H1W5 H2W5
SIMU 0.010 H1W6 H2W6
O1W 4 0.441675 0.393276 0.392102 11.00000 0.03615 0.04947 =
0.04332 0.00812 0.01985 -0.00454
H1W1 2 0.503515 0.396635 0.356569 11.00000 0.05201
H2W1 2 0.489021 0.390608 0.458480 11.00000 0.07400
O2W 4 0.173394 0.364003 0.331177 11.00000 0.02608 0.03044 =
0.04063 -0.00375 0.00435 0.00327
H1W2 2 0.096437 0.373787 0.314729 11.00000 0.05840
H2W2 2 0.255365 0.372285 0.338464 11.00000 0.08065
O3W 4 0.533423 0.385446 0.626433 11.00000 0.04006 0.03301 =
0.04274 -0.00466 0.00108 0.00348
H1W3 2 0.608720 0.375538 0.649110 11.00000 0.09103
H2W3 2 0.451343 0.376894 0.607789 11.00000 0.10299
O4W 4 0.251852 0.360260 0.565079 11.00000 0.03439 0.14249 =
0.04069 0.03069 0.00913 -0.01435
H1W4 2 0.184701 0.357959 0.598384 11.00000 0.08577
H2W4 2 0.208705 0.359769 0.496757 11.00000 0.10343
O5W 4 0.552203 0.444259 0.118697 11.00000 0.03390 0.03078 =
0.04045 0.00654 -0.00208 -0.01243
H1W5 2 0.467454 0.439034 0.071739 11.00000 0.05944
H2W5 2 0.576198 0.433534 0.167984 11.00000 0.06562
O6W 4 -0.289558 0.307335 0.781837 11.00000 0.03721 0.02752 =
0.03636 -0.00235 0.01943 0.00343
H1W6 2 -0.320317 0.310101 0.838038 11.00000 0.05282
H2W6 2 -0.258288 0.320597 0.764538 11.00000 0.04808
HKLF 4
REM c22014 : space group Cc
REM wR2 = 0.0744, GooF = S = 1.023, Restrained GooF = 1.038 for all data
REM R1 = 0.0310 for 8333 Fo > 4sig(Fo) and 0.0362 for all 9069 data
REM 773 parameters refined using 160 restraints
END
WGHT 0.0311 1.2840
REM Instructions for potential hydrogen bonds
HTAB O1A O5W
HTAB N1A O2A
HTAB N1A O3A
HTAB C16A O5W
HTAB C23A O2W_$1
HTAB O1B O6W
HTAB N1B O2B
HTAB N1B O3B
HTAB C16B O6W
HTAB O1W O3A
HTAB O1W O3W
HTAB O2W O2A_$2
HTAB O2W O1W
HTAB O3W O3B_$1
HTAB O3W O4W
HTAB O4W O2B
HTAB O4W O2W
HTAB O5W O4B_$3
HTAB O5W O5B_$3
HTAB O5W O3A
HTAB O6W O4A_$4
HTAB O6W O5A_$4
HTAB O6W O3B
REM Highest difference peak 0.168, deepest hole -0.196, 1-sigma level 0.030
Q1 1 0.2465 0.3529 0.5552 11.00000 0.05 0.17
Q2 1 -0.0165 0.2087 0.6481 11.00000 0.05 0.16
Q3 1 0.3586 0.3634 0.6042 11.00000 0.05 0.16
Q4 1 -0.0809 0.2609 0.7014 11.00000 0.05 0.15
Q5 1 -0.2148 0.2098 0.7816 11.00000 0.05 0.15
;
_shelx_res_checksum 77569
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.8097(2) 0.47166(3) 0.10132(14) 0.0261(4) Uani d 1 . .
H H1OA 0.728(5) 0.4647(6) 0.104(3) 0.050(11) Uiso d 1 . .
N N1A 0.9739(2) 0.42601(4) 0.47205(16) 0.0223(4) Uani d 1 . .
H H1NA 0.944(4) 0.4156(5) 0.404(3) 0.034(8) Uiso d 1 . .
C C1A 0.7195(3) 0.51236(4) 0.1267(2) 0.0254(5) Uani d 1 . .
C C2A 0.6083(3) 0.50919(5) 0.0187(2) 0.0338(6) Uani d 1 . .
H H2A 0.601812 0.493898 -0.017580 0.041 Uiso calc 1 . .
C C3A 0.5074(4) 0.52770(6) -0.0370(3) 0.0478(8) Uani d 1 . .
H H3A 0.431704 0.525070 -0.110150 0.057 Uiso calc 1 . .
C C4A 0.5177(4) 0.55017(6) 0.0150(3) 0.0520(9) Uani d 1 . .
H H4A 0.452519 0.563268 -0.023627 0.062 Uiso calc 1 . .
C C5A 0.6226(4) 0.55328(5) 0.1225(3) 0.0453(8) Uani d 1 . .
H H5A 0.625477 0.568544 0.158415 0.054 Uiso calc 1 . .
C C6A 0.7258(4) 0.53489(5) 0.1815(3) 0.0343(6) Uani d 1 . .
C C7A 0.8349(7) 0.5406(2) 0.3010(6) 0.0430(7) Uani d 0.723(8) A 1
H H7AA 0.774332 0.535915 0.353525 0.052 Uiso calc 0.723(8) A 1
H H7AB 0.847683 0.558391 0.306159 0.052 Uiso calc 0.723(8) A 1
C C8A 1.0040(6) 0.52974(10) 0.3483(4) 0.0412(10) Uani d 0.723(8) A 1
H H8AA 1.076644 0.542410 0.393608 0.049 Uiso calc 0.723(8) A 1
H H8AB 0.998948 0.516568 0.401305 0.049 Uiso calc 0.723(8) A 1
C C9A 1.0821(3) 0.51966(5) 0.2649(2) 0.0328(6) Uani d 1 . .
C C7A' 0.8294(15) 0.5414(5) 0.3009(13) 0.0430(7) Uani d 0.277(8) A 2
H H7AC 0.801921 0.558060 0.317951 0.052 Uiso calc 0.277(8) A 2
H H7AD 0.801849 0.530334 0.354952 0.052 Uiso calc 0.277(8) A 2
C C8A' 1.0098(13) 0.5400(2) 0.3200(11) 0.0412(10) Uani d 0.277(8) A 2
H H8AC 1.063586 0.539017 0.403067 0.049 Uiso calc 0.277(8) A 2
H H8AD 1.042800 0.555628 0.294696 0.049 Uiso calc 0.277(8) A 2
C C10A 1.2396(4) 0.52680(5) 0.2704(3) 0.0436(8) Uani d 1 . .
H H10A 1.289198 0.539784 0.319256 0.052 Uiso calc 1 . .
C C11A 1.3237(4) 0.51577(6) 0.2081(4) 0.0577(10) Uani d 1 . .
H H11A 1.430100 0.521015 0.213257 0.069 Uiso calc 1 . .
C C12A 1.2531(4) 0.49711(7) 0.1383(4) 0.0615(10) Uani d 1 . .
H H12A 1.309878 0.489321 0.093825 0.074 Uiso calc 1 . .
C C13A 1.0992(4) 0.48948(5) 0.1322(3) 0.0406(7) Uani d 1 . .
H H13A 1.052750 0.476225 0.084158 0.049 Uiso calc 1 . .
C C14A 1.0105(3) 0.50042(4) 0.1933(2) 0.0245(5) Uani d 1 . .
C C15A 0.8373(3) 0.49146(4) 0.17906(19) 0.0223(5) Uani d 1 . .
C C16A 0.8133(3) 0.48197(4) 0.2894(2) 0.0237(5) Uani d 1 . .
H H16A 0.828234 0.495479 0.344260 0.028 Uiso calc 1 . .
H H16B 0.700971 0.475870 0.272840 0.028 Uiso calc 1 . .
C C17A 0.9323(3) 0.46170(4) 0.3429(2) 0.0265(5) Uani d 1 . .
H H17A 0.928203 0.449175 0.284873 0.032 Uiso calc 1 . .
H H17B 1.043917 0.468334 0.369343 0.032 Uiso calc 1 . .
C C18A 0.8928(3) 0.45018(4) 0.44236(19) 0.0238(5) Uani d 1 . .
H H18A 0.929122 0.461037 0.509095 0.029 Uiso calc 1 . .
H H18B 0.773833 0.448128 0.422774 0.029 Uiso calc 1 . .
C C19A 0.9150(3) 0.41316(5) 0.5565(2) 0.0318(6) Uani d 1 . .
H H19A 0.796673 0.411542 0.527029 0.048 Uiso calc 1 . .
H H19B 0.944868 0.422393 0.627505 0.048 Uiso calc 1 . .
H H19C 0.964507 0.397033 0.570658 0.048 Uiso calc 1 . .
C C20A 1.1528(3) 0.42766(5) 0.5104(2) 0.0364(6) Uani d 1 . .
H H20A 1.189226 0.433926 0.448517 0.055 Uiso calc 1 . .
H H20B 1.199354 0.411546 0.532492 0.055 Uiso calc 1 . .
H H20C 1.188559 0.438616 0.575741 0.055 Uiso calc 1 . .
O O2A 0.9079(2) 0.39435(3) 0.29857(14) 0.0288(4) Uani d 1 . .
O O3A 0.6631(2) 0.40818(3) 0.28617(14) 0.0253(4) Uani d 1 . .
O O4A 0.8017(2) 0.32516(3) 0.01210(14) 0.0276(4) Uani d 1 . .
O O5A 0.4946(2) 0.32461(3) -0.08854(13) 0.0251(4) Uani d 1 . .
C C21A 0.7548(3) 0.39383(4) 0.25680(19) 0.0220(5) Uani d 1 . .
C C22A 0.6805(3) 0.37502(4) 0.16730(19) 0.0201(5) Uani d 1 . .
C C23A 0.7816(3) 0.35872(4) 0.13490(19) 0.0216(5) Uani d 1 . .
H H23A 0.895721 0.359291 0.170702 0.026 Uiso calc 1 . .
C C24A 0.7158(3) 0.34177(4) 0.05087(19) 0.0221(5) Uani d 1 . .
C C25A 0.5467(3) 0.34135(4) -0.00328(19) 0.0214(5) Uani d 1 . .
C C26A 0.4471(3) 0.35703(4) 0.0312(2) 0.0234(5) Uani d 1 . .
H H26A 0.332757 0.356322 -0.003274 0.028 Uiso calc 1 . .
C C27A 0.5145(3) 0.37388(4) 0.1167(2) 0.0230(5) Uani d 1 . .
H H27A 0.445821 0.384642 0.140285 0.028 Uiso calc 1 . .
C C28A 0.9746(3) 0.32550(5) 0.0603(2) 0.0296(6) Uani d 1 . .
H H28A 1.021890 0.313054 0.023889 0.044 Uiso calc 1 . .
H H28B 1.004536 0.322238 0.141968 0.044 Uiso calc 1 . .
H H28C 1.015872 0.341455 0.048111 0.044 Uiso calc 1 . .
C C29A 0.3318(3) 0.32681(5) -0.1622(2) 0.0328(6) Uani d 1 . .
H H29A 0.311686 0.343562 -0.189141 0.049 Uiso calc 1 . .
H H29B 0.256278 0.322455 -0.120829 0.049 Uiso calc 1 . .
H H29C 0.315510 0.315935 -0.227306 0.049 Uiso calc 1 . .
O O2B 0.0055(2) 0.35198(3) 0.65098(13) 0.0255(4) Uani d 1 . .
O O3B -0.2199(2) 0.35121(3) 0.69922(14) 0.0276(4) Uani d 1 . .
O O4B 0.2120(2) 0.42401(3) 1.06985(13) 0.0252(4) Uani d 1 . .
O O5B 0.35057(19) 0.41657(3) 0.91879(13) 0.0240(4) Uani d 1 . .
C C21B -0.0785(3) 0.35866(4) 0.71262(19) 0.0221(5) Uani d 1 . .
C C22B -0.0065(3) 0.37649(4) 0.80631(18) 0.0203(5) Uani d 1 . .
C C23B 0.1409(3) 0.38828(4) 0.81467(19) 0.0204(5) Uani d 1 . .
H H23B 0.193726 0.385270 0.759468 0.024 Uiso calc 1 . .
C C24B 0.2089(3) 0.40417(4) 0.90259(19) 0.0192(5) Uani d 1 . .
C C25B 0.1319(3) 0.40846(4) 0.98534(19) 0.0218(5) Uani d 1 . .
C C26B -0.0135(3) 0.39715(4) 0.9766(2) 0.0241(5) Uani d 1 . .
H H26B -0.066450 0.400164 1.031777 0.029 Uiso calc 1 . .
C C27B -0.0826(3) 0.38130(4) 0.8868(2) 0.0240(5) Uani d 1 . .
H H27B -0.183243 0.373717 0.880850 0.029 Uiso calc 1 . .
C C28B 0.4461(3) 0.41039(5) 0.8472(2) 0.0284(5) Uani d 1 . .
H H28D 0.386712 0.414694 0.768475 0.043 Uiso calc 1 . .
H H28E 0.468079 0.392938 0.852269 0.043 Uiso calc 1 . .
H H28F 0.548977 0.419289 0.871932 0.043 Uiso calc 1 . .
C C29B 0.1497(4) 0.42658(5) 1.1636(2) 0.0327(6) Uani d 1 . .
H H29D 0.040051 0.433412 1.136581 0.049 Uiso calc 1 . .
H H29E 0.220504 0.437408 1.220407 0.049 Uiso calc 1 . .
H H29F 0.146086 0.410670 1.197751 0.049 Uiso calc 1 . .
O O1B -0.0088(2) 0.27936(3) 0.84148(14) 0.0249(4) Uani d 1 . .
H H1OB -0.099(5) 0.2875(6) 0.828(3) 0.049(10) Uiso d 1 . .
N N1B -0.1886(2) 0.32466(4) 0.47886(16) 0.0226(4) Uani d 1 . .
H H1NB -0.124(3) 0.3328(5) 0.550(2) 0.021(6) Uiso d 1 . .
C C1B -0.0970(3) 0.23739(4) 0.8230(2) 0.0226(5) Uani d 1 . .
C C2B -0.1097(3) 0.24038(5) 0.9320(2) 0.0280(5) Uani d 1 . .
H H2B -0.087797 0.255825 0.967240 0.034 Uiso calc 1 . .
C C3B -0.1532(3) 0.22148(5) 0.9899(2) 0.0353(6) Uani d 1 . .
H H3B -0.161545 0.224032 1.063669 0.042 Uiso calc 1 . .
C C4B -0.1845(3) 0.19891(5) 0.9399(3) 0.0364(7) Uani d 1 . .
H H4B -0.212209 0.185725 0.979475 0.044 Uiso calc 1 . .
C C5B -0.1751(3) 0.19572(5) 0.8317(2) 0.0343(6) Uani d 1 . .
H H5B -0.198988 0.180227 0.797139 0.041 Uiso calc 1 . .
C C6B -0.1315(3) 0.21454(4) 0.7710(2) 0.0271(5) Uani d 1 . .
C C7B -0.1254(7) 0.20877(14) 0.6523(4) 0.0334(6) Uani d 0.794(10) B 1
H H7BA -0.234262 0.212447 0.598930 0.040 Uiso calc 0.794(10) B 1
H H7BB -0.110401 0.191034 0.649269 0.040 Uiso calc 0.794(10) B 1
C C8B -0.0001(4) 0.22072(10) 0.6031(3) 0.0308(9) Uani d 0.794(10) B 1
H H8BA 0.039106 0.208199 0.560842 0.037 Uiso calc 0.794(10) B 1
H H8BB -0.057133 0.233197 0.547578 0.037 Uiso calc 0.794(10) B 1
C C9B 0.1457(3) 0.23241(5) 0.6868(2) 0.0273(5) Uani d 1 . .
C C7B' -0.136(2) 0.2077(5) 0.6516(14) 0.0334(6) Uani d 0.206(10) B 2
H H7BC -0.218932 0.217595 0.596256 0.040 Uiso calc 0.206(10) B 2
H H7BD -0.167884 0.190459 0.637791 0.040 Uiso calc 0.206(10) B 2
C C8B' 0.0286(17) 0.2115(3) 0.6328(14) 0.0308(9) Uani d 0.206(10) B 2
H H8BC 0.006565 0.212792 0.549693 0.037 Uiso calc 0.206(10) B 2
H H8BD 0.090553 0.196284 0.656675 0.037 Uiso calc 0.206(10) B 2
C C10B 0.2992(3) 0.22630(5) 0.6836(2) 0.0302(6) Uani d 1 . .
H H10B 0.310033 0.213517 0.635197 0.036 Uiso calc 1 . .
C C11B 0.4373(3) 0.23822(5) 0.7488(3) 0.0372(7) Uani d 1 . .
H H11B 0.541280 0.233658 0.745478 0.045 Uiso calc 1 . .
C C12B 0.4212(3) 0.25691(5) 0.8188(3) 0.0401(7) Uani d 1 . .
H H12B 0.514461 0.265297 0.864353 0.048 Uiso calc 1 . .
C C13B 0.2683(3) 0.26334(5) 0.8221(2) 0.0302(6) Uani d 1 . .
H H13B 0.258570 0.276233 0.870363 0.036 Uiso calc 1 . .
C C14B 0.1286(3) 0.25148(4) 0.75701(19) 0.0217(5) Uani d 1 . .
C C15B -0.0369(3) 0.25886(4) 0.76773(19) 0.0213(5) Uani d 1 . .
C C16B -0.1633(3) 0.26664(4) 0.65459(19) 0.0218(5) Uani d 1 . .
H H16C -0.190054 0.252546 0.602651 0.026 Uiso calc 1 . .
H H16D -0.264023 0.271806 0.669456 0.026 Uiso calc 1 . .
C C17B -0.1019(3) 0.28741(4) 0.5966(2) 0.0235(5) Uani d 1 . .
H H17C -0.034510 0.298558 0.655019 0.028 Uiso calc 1 . .
H H17D -0.033210 0.280764 0.553196 0.028 Uiso calc 1 . .
C C18B -0.2434(3) 0.30135(4) 0.51667(19) 0.0218(5) Uani d 1 . .
H H18C -0.296440 0.291225 0.449361 0.026 Uiso calc 1 . .
H H18D -0.324476 0.304823 0.555782 0.026 Uiso calc 1 . .
C C19B -0.3287(3) 0.34098(5) 0.4246(2) 0.0295(5) Uani d 1 . .
H H19D -0.288277 0.356619 0.407438 0.044 Uiso calc 1 . .
H H19E -0.392125 0.343457 0.476692 0.044 Uiso calc 1 . .
H H19F -0.397610 0.333581 0.354196 0.044 Uiso calc 1 . .
C C20B -0.0901(3) 0.32096(5) 0.4014(2) 0.0323(6) Uani d 1 . .
H H20D -0.157237 0.313348 0.330950 0.048 Uiso calc 1 . .
H H20E 0.002483 0.310452 0.438230 0.048 Uiso calc 1 . .
H H20F -0.050527 0.336639 0.383928 0.048 Uiso calc 1 . .
O O1W 0.4417(3) 0.39328(4) 0.39210(18) 0.0413(5) Uani d 1 . .
H H1W1 0.504(4) 0.3966(6) 0.357(2) 0.052(9) Uiso d 1 . .
H H2W1 0.489(4) 0.3906(7) 0.4585(16) 0.074(11) Uiso d 1 . .
O O2W 0.1734(2) 0.36400(3) 0.33118(17) 0.0338(4) Uani d 1 . .
H H1W2 0.096(3) 0.3738(5) 0.315(3) 0.058(10) Uiso d 1 . .
H H2W2 0.255(3) 0.3723(6) 0.338(4) 0.081(11) Uiso d 1 . .
O O3W 0.5334(3) 0.38545(4) 0.62643(19) 0.0413(5) Uani d 1 . .
H H1W3 0.609(4) 0.3755(7) 0.649(4) 0.091(13) Uiso d 1 . .
H H2W3 0.451(3) 0.3769(7) 0.608(4) 0.103(14) Uiso d 1 . .
O O4W 0.2519(3) 0.36026(7) 0.5651(2) 0.0731(9) Uani d 1 . .
H H1W4 0.185(4) 0.3580(9) 0.598(3) 0.086(13) Uiso d 1 . .
H H2W4 0.209(5) 0.3598(9) 0.4968(15) 0.103(14) Uiso d 1 . .
O O5W 0.5522(2) 0.44426(4) 0.11870(17) 0.0382(5) Uani d 1 . .
H H1W5 0.467(3) 0.4390(6) 0.072(2) 0.059(10) Uiso d 1 . .
H H2W5 0.576(4) 0.4335(5) 0.168(2) 0.066(10) Uiso d 1 . .
O O6W -0.2896(2) 0.30734(3) 0.78184(16) 0.0319(4) Uani d 1 . .
H H1W6 -0.320(4) 0.3101(6) 0.838(2) 0.053(9) Uiso d 1 . .
H H2W6 -0.258(4) 0.3206(4) 0.765(3) 0.048(9) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1A 0.0294(10) 0.0231(9) 0.0283(9) -0.0036(7) 0.0129(8) -0.0060(7)
N1A 0.0234(10) 0.0216(10) 0.0208(9) 0.0012(8) 0.0053(8) -0.0004(8)
C1A 0.0234(12) 0.0263(13) 0.0328(13) 0.0007(9) 0.0178(11) 0.0054(10)
C2A 0.0224(13) 0.0410(16) 0.0399(15) -0.0023(11) 0.0124(12) 0.0121(12)
C3A 0.0215(14) 0.062(2) 0.061(2) 0.0021(13) 0.0142(14) 0.0290(17)
C4A 0.0303(16) 0.048(2) 0.089(3) 0.0166(13) 0.0340(18) 0.0377(18)
C5A 0.0459(18) 0.0313(16) 0.076(2) 0.0125(13) 0.0449(18) 0.0159(15)
C6A 0.0405(15) 0.0232(13) 0.0515(16) 0.0027(11) 0.0324(13) 0.0074(11)
C7A 0.073(2) 0.0212(15) 0.0458(16) -0.0028(13) 0.0346(16) -0.0045(12)
C8A 0.062(2) 0.026(2) 0.039(2) -0.0220(19) 0.0205(18) -0.0088(17)
C9A 0.0352(14) 0.0308(14) 0.0304(13) -0.0069(11) 0.0073(12) 0.0043(11)
C7A' 0.073(2) 0.0212(15) 0.0458(16) -0.0028(13) 0.0346(16) -0.0045(12)
C8A' 0.062(2) 0.026(2) 0.039(2) -0.0220(19) 0.0205(18) -0.0088(17)
C10A 0.0396(17) 0.0304(16) 0.0526(18) -0.0114(12) 0.0026(14) 0.0101(13)
C11A 0.0316(17) 0.045(2) 0.101(3) -0.0067(14) 0.0282(19) 0.0127(19)
C12A 0.045(2) 0.048(2) 0.110(3) -0.0027(16) 0.052(2) -0.007(2)
C13A 0.0372(16) 0.0290(15) 0.066(2) -0.0019(12) 0.0315(15) -0.0049(14)
C14A 0.0243(12) 0.0210(12) 0.0308(12) -0.0014(9) 0.0124(10) 0.0072(9)
C15A 0.0249(12) 0.0202(12) 0.0248(11) -0.0008(9) 0.0119(10) -0.0027(9)
C16A 0.0274(13) 0.0192(12) 0.0279(12) -0.0025(9) 0.0135(10) -0.0020(9)
C17A 0.0238(12) 0.0269(13) 0.0306(13) -0.0003(10) 0.0112(11) 0.0040(10)
C18A 0.0261(13) 0.0224(12) 0.0242(12) 0.0019(9) 0.0096(10) -0.0023(9)
C19A 0.0391(15) 0.0285(14) 0.0306(13) 0.0075(11) 0.0150(12) 0.0077(10)
C20A 0.0238(13) 0.0389(16) 0.0398(15) 0.0006(11) 0.0006(12) -0.0020(12)
O2A 0.0218(9) 0.0309(10) 0.0308(9) -0.0011(7) 0.0040(7) -0.0070(7)
O3A 0.0235(8) 0.0270(9) 0.0270(8) 0.0010(7) 0.0100(7) -0.0021(7)
O4A 0.0221(9) 0.0293(10) 0.0282(9) 0.0045(7) 0.0033(7) -0.0058(7)
O5A 0.0232(9) 0.0253(9) 0.0224(8) 0.0020(7) 0.0007(7) -0.0019(7)
C21A 0.0229(12) 0.0225(12) 0.0210(11) -0.0020(9) 0.0073(9) 0.0029(9)
C22A 0.0205(11) 0.0214(11) 0.0182(10) -0.0010(9) 0.0060(9) 0.0020(9)
C23A 0.0184(11) 0.0226(12) 0.0221(11) -0.0001(9) 0.0040(9) 0.0038(9)
C24A 0.0236(12) 0.0216(12) 0.0208(11) 0.0025(9) 0.0065(9) 0.0037(9)
C25A 0.0238(11) 0.0196(11) 0.0192(11) -0.0002(9) 0.0043(9) 0.0020(9)
C26A 0.0201(11) 0.0231(12) 0.0247(11) 0.0008(9) 0.0038(9) 0.0032(9)
C27A 0.0233(12) 0.0226(12) 0.0240(11) 0.0015(9) 0.0087(10) 0.0039(9)
C28A 0.0213(12) 0.0321(14) 0.0321(13) 0.0053(10) 0.0035(11) -0.0033(11)
C29A 0.0254(13) 0.0301(14) 0.0329(14) 0.0036(10) -0.0054(11) -0.0059(11)
O2B 0.0239(9) 0.0282(9) 0.0243(8) -0.0038(7) 0.0071(7) -0.0052(7)
O3B 0.0238(9) 0.0286(9) 0.0296(9) -0.0066(7) 0.0071(7) -0.0025(7)
O4B 0.0299(9) 0.0251(9) 0.0215(8) -0.0023(7) 0.0094(7) -0.0056(7)
O5B 0.0215(8) 0.0264(9) 0.0256(8) -0.0055(7) 0.0097(7) -0.0051(7)
C21B 0.0233(12) 0.0189(11) 0.0219(11) -0.0004(9) 0.0041(9) 0.0049(9)
C22B 0.0209(12) 0.0196(11) 0.0201(11) 0.0010(9) 0.0059(9) 0.0034(9)
C23B 0.0211(11) 0.0216(12) 0.0187(11) 0.0014(9) 0.0066(9) 0.0028(9)
C24B 0.0188(11) 0.0182(11) 0.0201(11) 0.0015(8) 0.0055(9) 0.0037(8)
C25B 0.0232(12) 0.0208(12) 0.0202(11) 0.0017(9) 0.0048(9) 0.0010(9)
C26B 0.0278(12) 0.0254(13) 0.0230(11) 0.0022(10) 0.0137(10) 0.0025(9)
C27B 0.0211(12) 0.0248(12) 0.0275(12) -0.0025(9) 0.0095(10) 0.0038(9)
C28B 0.0249(12) 0.0338(14) 0.0308(13) -0.0058(10) 0.0147(11) -0.0050(11)
C29B 0.0407(15) 0.0350(15) 0.0255(13) -0.0041(12) 0.0150(12) -0.0069(11)
O1B 0.0236(9) 0.0210(9) 0.0278(9) 0.0013(7) 0.0047(7) -0.0052(7)
N1B 0.0233(10) 0.0219(10) 0.0208(10) -0.0021(8) 0.0045(8) 0.0003(8)
C1B 0.0144(10) 0.0210(12) 0.0288(12) 0.0024(8) 0.0014(9) 0.0036(9)
C2B 0.0221(12) 0.0286(13) 0.0325(13) 0.0024(10) 0.0074(11) 0.0014(10)
C3B 0.0258(13) 0.0440(17) 0.0370(15) 0.0043(11) 0.0113(12) 0.0118(12)
C4B 0.0205(13) 0.0354(16) 0.0524(17) 0.0003(10) 0.0102(12) 0.0161(13)
C5B 0.0194(12) 0.0239(13) 0.0510(17) -0.0020(10) -0.0013(12) 0.0039(12)
C6B 0.0183(11) 0.0237(12) 0.0320(12) 0.0013(9) -0.0026(10) 0.0008(10)
C7B 0.0363(16) 0.0203(14) 0.0350(14) -0.0037(11) -0.0013(12) -0.0060(11)
C8B 0.0253(16) 0.032(2) 0.0303(18) 0.0102(14) 0.0013(14) -0.0078(15)
C9B 0.0256(12) 0.0295(13) 0.0257(12) 0.0045(10) 0.0063(10) 0.0013(10)
C7B' 0.0363(16) 0.0203(14) 0.0350(14) -0.0037(11) -0.0013(12) -0.0060(11)
C8B' 0.0253(16) 0.032(2) 0.0303(18) 0.0102(14) 0.0013(14) -0.0078(15)
C10B 0.0289(13) 0.0293(14) 0.0342(13) 0.0075(10) 0.0123(11) 0.0045(11)
C11B 0.0255(14) 0.0353(16) 0.0552(18) 0.0043(11) 0.0190(13) 0.0074(13)
C12B 0.0226(13) 0.0377(16) 0.0569(18) -0.0090(11) 0.0078(13) -0.0028(13)
C13B 0.0247(13) 0.0253(14) 0.0387(14) -0.0015(10) 0.0071(11) -0.0012(11)
C14B 0.0198(11) 0.0223(12) 0.0214(11) 0.0027(9) 0.0040(9) 0.0051(9)
C15B 0.0218(11) 0.0195(11) 0.0203(11) 0.0002(9) 0.0034(9) -0.0029(9)
C16B 0.0195(11) 0.0182(11) 0.0250(11) 0.0013(8) 0.0030(9) -0.0001(9)
C17B 0.0217(12) 0.0234(12) 0.0244(12) 0.0012(9) 0.0059(10) 0.0015(9)
C18B 0.0201(11) 0.0213(12) 0.0230(11) -0.0021(9) 0.0054(9) 0.0000(9)
C19B 0.0293(13) 0.0246(13) 0.0283(12) 0.0010(10) 0.0000(11) 0.0034(10)
C20B 0.0341(15) 0.0372(15) 0.0266(13) -0.0058(11) 0.0110(11) -0.0007(11)
O1W 0.0361(11) 0.0495(13) 0.0433(12) -0.0045(9) 0.0198(10) 0.0081(10)
O2W 0.0261(10) 0.0304(10) 0.0406(11) 0.0033(8) 0.0044(9) -0.0038(8)
O3W 0.0401(12) 0.0330(11) 0.0427(12) 0.0035(9) 0.0011(10) -0.0047(9)
O4W 0.0344(13) 0.142(3) 0.0407(14) -0.0144(15) 0.0091(11) 0.0307(16)
O5W 0.0339(11) 0.0308(11) 0.0405(11) -0.0124(8) -0.0021(9) 0.0065(9)
O6W 0.0372(10) 0.0275(10) 0.0364(10) 0.0034(8) 0.0194(9) -0.0023(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15A O1A H1OA . . 107(3) ?
C20A N1A C19A . . 111.2(2) ?
C20A N1A C18A . . 112.9(2) ?
C19A N1A C18A . . 111.13(19) ?
C20A N1A H1NA . . 106.2(18) ?
C19A N1A H1NA . . 105.8(17) ?
C18A N1A H1NA . . 109.2(17) ?
C2A C1A C6A . . 118.9(2) ?
C2A C1A C15A . . 118.5(2) ?
C6A C1A C15A . . 122.4(2) ?
C3A C2A C1A . . 121.8(3) ?
C3A C2A H2A . . 119.1 ?
C1A C2A H2A . . 119.1 ?
C2A C3A C4A . . 119.4(3) ?
C2A C3A H3A . . 120.3 ?
C4A C3A H3A . . 120.3 ?
C5A C4A C3A . . 119.4(3) ?
C5A C4A H4A . . 120.3 ?
C3A C4A H4A . . 120.3 ?
C4A C5A C6A . . 122.7(3) ?
C4A C5A H5A . . 118.7 ?
C6A C5A H5A . . 118.7 ?
C5A C6A C1A . . 117.8(3) ?
C5A C6A C7A' . . 115.2(9) ?
C1A C6A C7A' . . 127.0(9) ?
C5A C6A C7A . . 117.5(4) ?
C1A C6A C7A . . 124.7(4) ?
C6A C7A C8A . . 121.7(4) ?
C6A C7A H7AA . . 106.9 ?
C8A C7A H7AA . . 106.9 ?
C6A C7A H7AB . . 106.9 ?
C8A C7A H7AB . . 106.9 ?
H7AA C7A H7AB . . 106.7 ?
C9A C8A C7A . . 117.8(4) ?
C9A C8A H8AA . . 107.9 ?
C7A C8A H8AA . . 107.9 ?
C9A C8A H8AB . . 107.9 ?
C7A C8A H8AB . . 107.9 ?
H8AA C8A H8AB . . 107.2 ?
C14A C9A C10A . . 118.5(3) ?
C14A C9A C8A . . 120.6(3) ?
C10A C9A C8A . . 120.2(3) ?
C14A C9A C8A' . . 132.1(5) ?
C10A C9A C8A' . . 107.3(5) ?
C8A' C7A' C6A . . 114.3(10) ?
C8A' C7A' H7AC . . 108.7 ?
C6A C7A' H7AC . . 108.7 ?
C8A' C7A' H7AD . . 108.7 ?
C6A C7A' H7AD . . 108.7 ?
H7AC C7A' H7AD . . 107.6 ?
C7A' C8A' C9A . . 120.7(9) ?
C7A' C8A' H8AC . . 107.1 ?
C9A C8A' H8AC . . 107.1 ?
C7A' C8A' H8AD . . 107.1 ?
C9A C8A' H8AD . . 107.1 ?
H8AC C8A' H8AD . . 106.8 ?
C11A C10A C9A . . 122.3(3) ?
C11A C10A H10A . . 118.9 ?
C9A C10A H10A . . 118.9 ?
C10A C11A C12A . . 119.0(3) ?
C10A C11A H11A . . 120.5 ?
C12A C11A H11A . . 120.5 ?
C11A C12A C13A . . 120.1(3) ?
C11A C12A H12A . . 119.9 ?
C13A C12A H12A . . 119.9 ?
C14A C13A C12A . . 122.3(3) ?
C14A C13A H13A . . 118.9 ?
C12A C13A H13A . . 118.9 ?
C13A C14A C9A . . 117.9(2) ?
C13A C14A C15A . . 119.3(2) ?
C9A C14A C15A . . 122.7(2) ?
O1A C15A C14A . . 105.94(19) ?
O1A C15A C16A . . 107.40(19) ?
C14A C15A C16A . . 114.0(2) ?
O1A C15A C1A . . 109.87(19) ?
C14A C15A C1A . . 107.60(19) ?
C16A C15A C1A . . 111.86(19) ?
C17A C16A C15A . . 111.99(19) ?
C17A C16A H16A . . 109.2 ?
C15A C16A H16A . . 109.2 ?
C17A C16A H16B . . 109.2 ?
C15A C16A H16B . . 109.2 ?
H16A C16A H16B . . 107.9 ?
C18A C17A C16A . . 111.4(2) ?
C18A C17A H17A . . 109.3 ?
C16A C17A H17A . . 109.3 ?
C18A C17A H17B . . 109.3 ?
C16A C17A H17B . . 109.3 ?
H17A C17A H17B . . 108.0 ?
N1A C18A C17A . . 111.35(19) ?
N1A C18A H18A . . 109.4 ?
C17A C18A H18A . . 109.4 ?
N1A C18A H18B . . 109.4 ?
C17A C18A H18B . . 109.4 ?
H18A C18A H18B . . 108.0 ?
N1A C19A H19A . . 109.5 ?
N1A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
N1A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
N1A C20A H20A . . 109.5 ?
N1A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
N1A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C24A O4A C28A . . 117.51(19) ?
C25A O5A C29A . . 117.25(19) ?
O3A C21A O2A . . 123.1(2) ?
O3A C21A C22A . . 119.0(2) ?
O2A C21A C22A . . 117.9(2) ?
C27A C22A C23A . . 119.9(2) ?
C27A C22A C21A . . 120.7(2) ?
C23A C22A C21A . . 119.4(2) ?
C24A C23A C22A . . 120.2(2) ?
C24A C23A H23A . . 119.9 ?
C22A C23A H23A . . 119.9 ?
O4A C24A C23A . . 125.4(2) ?
O4A C24A C25A . . 115.1(2) ?
C23A C24A C25A . . 119.5(2) ?
O5A C25A C26A . . 125.0(2) ?
O5A C25A C24A . . 115.0(2) ?
C26A C25A C24A . . 120.0(2) ?
C25A C26A C27A . . 119.9(2) ?
C25A C26A H26A . . 120.0 ?
C27A C26A H26A . . 120.0 ?
C22A C27A C26A . . 120.4(2) ?
C22A C27A H27A . . 119.8 ?
C26A C27A H27A . . 119.8 ?
O4A C28A H28A . . 109.5 ?
O4A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
O4A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
O5A C29A H29A . . 109.5 ?
O5A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
O5A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C25B O4B C29B . . 117.04(19) ?
C24B O5B C28B . . 117.26(18) ?
O3B C21B O2B . . 123.3(2) ?
O3B C21B C22B . . 118.1(2) ?
O2B C21B C22B . . 118.7(2) ?
C27B C22B C23B . . 119.0(2) ?
C27B C22B C21B . . 120.5(2) ?
C23B C22B C21B . . 120.5(2) ?
C24B C23B C22B . . 120.4(2) ?
C24B C23B H23B . . 119.8 ?
C22B C23B H23B . . 119.8 ?
O5B C24B C23B . . 125.3(2) ?
O5B C24B C25B . . 114.74(19) ?
C23B C24B C25B . . 120.0(2) ?
O4B C25B C26B . . 125.3(2) ?
O4B C25B C24B . . 115.0(2) ?
C26B C25B C24B . . 119.8(2) ?
C25B C26B C27B . . 120.0(2) ?
C25B C26B H26B . . 120.0 ?
C27B C26B H26B . . 120.0 ?
C22B C27B C26B . . 120.9(2) ?
C22B C27B H27B . . 119.6 ?
C26B C27B H27B . . 119.6 ?
O5B C28B H28D . . 109.5 ?
O5B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
O5B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
O4B C29B H29D . . 109.5 ?
O4B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
O4B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C15B O1B H1OB . . 109(2) ?
C20B N1B C19B . . 110.10(19) ?
C20B N1B C18B . . 112.79(19) ?
C19B N1B C18B . . 111.48(19) ?
C20B N1B H1NB . . 110.7(15) ?
C19B N1B H1NB . . 106.4(15) ?
C18B N1B H1NB . . 105.1(15) ?
C2B C1B C6B . . 118.6(2) ?
C2B C1B C15B . . 118.6(2) ?
C6B C1B C15B . . 122.7(2) ?
C3B C2B C1B . . 121.9(3) ?
C3B C2B H2B . . 119.0 ?
C1B C2B H2B . . 119.0 ?
C4B C3B C2B . . 119.6(3) ?
C4B C3B H3B . . 120.2 ?
C2B C3B H3B . . 120.2 ?
C3B C4B C5B . . 119.3(3) ?
C3B C4B H4B . . 120.4 ?
C5B C4B H4B . . 120.4 ?
C4B C5B C6B . . 122.3(3) ?
C4B C5B H5B . . 118.8 ?
C6B C5B H5B . . 118.8 ?
C5B C6B C1B . . 118.3(2) ?
C5B C6B C7B' . . 114.2(9) ?
C1B C6B C7B' . . 127.5(10) ?
C5B C6B C7B . . 117.4(3) ?
C1B C6B C7B . . 124.4(3) ?
C6B C7B C8B . . 122.1(3) ?
C6B C7B H7BA . . 106.8 ?
C8B C7B H7BA . . 106.8 ?
C6B C7B H7BB . . 106.8 ?
C8B C7B H7BB . . 106.8 ?
H7BA C7B H7BB . . 106.6 ?
C9B C8B C7B . . 116.9(3) ?
C9B C8B H8BA . . 108.1 ?
C7B C8B H8BA . . 108.1 ?
C9B C8B H8BB . . 108.1 ?
C7B C8B H8BB . . 108.1 ?
H8BA C8B H8BB . . 107.3 ?
C10B C9B C14B . . 119.3(2) ?
C10B C9B C8B . . 118.9(3) ?
C14B C9B C8B . . 121.3(3) ?
C10B C9B C8B' . . 108.2(6) ?
C14B C9B C8B' . . 130.3(5) ?
C6B C7B' C8B' . . 112.0(11) ?
C6B C7B' H7BC . . 109.2 ?
C8B' C7B' H7BC . . 109.2 ?
C6B C7B' H7BD . . 109.2 ?
C8B' C7B' H7BD . . 109.2 ?
H7BC C7B' H7BD . . 107.9 ?
C7B' C8B' C9B . . 123.6(10) ?
C7B' C8B' H8BC . . 106.4 ?
C9B C8B' H8BC . . 106.4 ?
C7B' C8B' H8BD . . 106.4 ?
C9B C8B' H8BD . . 106.4 ?
H8BC C8B' H8BD . . 106.5 ?
C11B C10B C9B . . 122.1(3) ?
C11B C10B H10B . . 118.9 ?
C9B C10B H10B . . 118.9 ?
C12B C11B C10B . . 118.8(3) ?
C12B C11B H11B . . 120.6 ?
C10B C11B H11B . . 120.6 ?
C11B C12B C13B . . 119.7(3) ?
C11B C12B H12B . . 120.2 ?
C13B C12B H12B . . 120.2 ?
C12B C13B C14B . . 122.0(3) ?
C12B C13B H13B . . 119.0 ?
C14B C13B H13B . . 119.0 ?
C13B C14B C9B . . 118.1(2) ?
C13B C14B C15B . . 119.5(2) ?
C9B C14B C15B . . 122.4(2) ?
O1B C15B C14B . . 106.77(19) ?
O1B C15B C1B . . 109.81(19) ?
C14B C15B C1B . . 106.86(18) ?
O1B C15B C16B . . 106.96(18) ?
C14B C15B C16B . . 114.27(19) ?
C1B C15B C16B . . 112.01(19) ?
C17B C16B C15B . . 112.40(19) ?
C17B C16B H16C . . 109.1 ?
C15B C16B H16C . . 109.1 ?
C17B C16B H16D . . 109.1 ?
C15B C16B H16D . . 109.1 ?
H16C C16B H16D . . 107.9 ?
C18B C17B C16B . . 110.81(19) ?
C18B C17B H17C . . 109.5 ?
C16B C17B H17C . . 109.5 ?
C18B C17B H17D . . 109.5 ?
C16B C17B H17D . . 109.5 ?
H17C C17B H17D . . 108.1 ?
N1B C18B C17B . . 111.57(19) ?
N1B C18B H18C . . 109.3 ?
C17B C18B H18C . . 109.3 ?
N1B C18B H18D . . 109.3 ?
C17B C18B H18D . . 109.3 ?
H18C C18B H18D . . 108.0 ?
N1B C19B H19D . . 109.5 ?
N1B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
N1B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
N1B C20B H20D . . 109.5 ?
N1B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
N1B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
H1W1 O1W H2W1 . . 112(3) ?
H1W2 O2W H2W2 . . 105(3) ?
H1W3 O3W H2W3 . . 104(3) ?
H1W4 O4W H2W4 . . 111(3) ?
H1W5 O5W H2W5 . . 103(3) ?
H1W6 O6W H2W6 . . 106(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C15A . 1.427(3) ?
O1A H1OA . 0.82(4) ?
N1A C20A . 1.477(3) ?
N1A C19A . 1.481(3) ?
N1A C18A . 1.500(3) ?
N1A H1NA . 0.99(3) ?
C1A C2A . 1.395(4) ?
C1A C6A . 1.410(4) ?
C1A C15A . 1.543(3) ?
C2A C3A . 1.381(4) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.388(5) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.369(5) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.399(4) ?
C5A H5A . 0.9500 ?
C6A C7A' . 1.514(11) ?
C6A C7A . 1.520(6) ?
C7A C8A . 1.522(7) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C8A C9A . 1.509(5) ?
C8A H8AA . 0.9900 ?
C8A H8AB . 0.9900 ?
C9A C14A . 1.399(4) ?
C9A C10A . 1.403(4) ?
C9A C8A' . 1.546(9) ?
C7A' C8A' . 1.509(12) ?
C7A' H7AC . 0.9900 ?
C7A' H7AD . 0.9900 ?
C8A' H8AC . 0.9900 ?
C8A' H8AD . 0.9900 ?
C10A C11A . 1.361(5) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.362(5) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.379(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.376(4) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.539(3) ?
C15A C16A . 1.539(3) ?
C16A C17A . 1.526(3) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A C18A . 1.520(3) ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C19A H19A . 0.9800 ?
C19A H19B . 0.9800 ?
C19A H19C . 0.9800 ?
C20A H20A . 0.9800 ?
C20A H20B . 0.9800 ?
C20A H20C . 0.9800 ?
O2A C21A . 1.266(3) ?
O3A C21A . 1.254(3) ?
O4A C24A . 1.361(3) ?
O4A C28A . 1.430(3) ?
O5A C25A . 1.370(3) ?
O5A C29A . 1.427(3) ?
C21A C22A . 1.509(3) ?
C22A C27A . 1.381(3) ?
C22A C23A . 1.401(3) ?
C23A C24A . 1.383(3) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.409(3) ?
C25A C26A . 1.382(3) ?
C26A C27A . 1.394(3) ?
C26A H26A . 0.9500 ?
C27A H27A . 0.9500 ?
C28A H28A . 0.9800 ?
C28A H28B . 0.9800 ?
C28A H28C . 0.9800 ?
C29A H29A . 0.9800 ?
C29A H29B . 0.9800 ?
C29A H29C . 0.9800 ?
O2B C21B . 1.265(3) ?
O3B C21B . 1.255(3) ?
O4B C25B . 1.364(3) ?
O4B C29B . 1.433(3) ?
O5B C24B . 1.366(3) ?
O5B C28B . 1.432(3) ?
C21B C22B . 1.501(3) ?
C22B C27B . 1.384(3) ?
C22B C23B . 1.409(3) ?
C23B C24B . 1.380(3) ?
C23B H23B . 0.9500 ?
C24B C25B . 1.408(3) ?
C25B C26B . 1.381(3) ?
C26B C27B . 1.396(3) ?
C26B H26B . 0.9500 ?
C27B H27B . 0.9500 ?
C28B H28D . 0.9800 ?
C28B H28E . 0.9800 ?
C28B H28F . 0.9800 ?
C29B H29D . 0.9800 ?
C29B H29E . 0.9800 ?
C29B H29F . 0.9800 ?
O1B C15B . 1.427(3) ?
O1B H1OB . 0.87(4) ?
N1B C20B . 1.486(3) ?
N1B C19B . 1.493(3) ?
N1B C18B . 1.497(3) ?
N1B H1NB . 0.99(3) ?
C1B C2B . 1.399(3) ?
C1B C6B . 1.406(3) ?
C1B C15B . 1.540(3) ?
C2B C3B . 1.385(4) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.380(4) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.380(4) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.403(4) ?
C5B H5B . 0.9500 ?
C6B C7B' . 1.517(11) ?
C6B C7B . 1.523(5) ?
C7B C8B . 1.551(5) ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C8B C9B . 1.506(4) ?
C8B H8BA . 0.9900 ?
C8B H8BB . 0.9900 ?
C9B C10B . 1.387(4) ?
C9B C14B . 1.404(3) ?
C9B C8B' . 1.545(10) ?
C7B' C8B' . 1.531(12) ?
C7B' H7BC . 0.9900 ?
C7B' H7BD . 0.9900 ?
C8B' H8BC . 0.9900 ?
C8B' H8BD . 0.9900 ?
C10B C11B . 1.384(4) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.383(4) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.386(4) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.392(3) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.538(3) ?
C15B C16B . 1.546(3) ?
C16B C17B . 1.535(3) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B C18B . 1.523(3) ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C19B H19D . 0.9800 ?
C19B H19E . 0.9800 ?
C19B H19F . 0.9800 ?
C20B H20D . 0.9800 ?
C20B H20E . 0.9800 ?
C20B H20F . 0.9800 ?
O1W H1W1 . 0.815(16) ?
O1W H2W1 . 0.810(16) ?
O2W H1W2 . 0.833(16) ?
O2W H2W2 . 0.826(17) ?
O3W H1W3 . 0.831(17) ?
O3W H2W3 . 0.825(17) ?
O4W H1W4 . 0.823(17) ?
O4W H2W4 . 0.812(17) ?
O5W H1W5 . 0.834(16) ?
O5W H2W5 . 0.829(16) ?
O6W H1W6 . 0.835(16) ?
O6W H2W6 . 0.832(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1A H1OA O5W . 0.82(4) 1.95(4) 2.762(3) 172(4) yes
N1A H1NA O2A . 0.99(3) 1.71(3) 2.690(3) 172(3) yes
N1A H1NA O3A . 0.99(3) 2.45(3) 3.108(3) 124(2) yes
C16A H16B O5W . 0.99 2.61 3.308(3) 127.5 yes
C23A H23A O2W 1_655 0.95 2.61 3.519(3) 159.4 yes
O1B H1OB O6W . 0.87(4) 1.91(4) 2.781(3) 173(3) yes
N1B H1NB O2B . 0.99(3) 1.75(3) 2.723(3) 165(2) yes
N1B H1NB O3B . 0.99(3) 2.48(3) 3.186(3) 128(2) yes
C16B H16D O6W . 0.99 2.46 3.134(3) 125.3 yes
O1W H1W1 O3A . 0.815(16) 1.960(18) 2.770(3) 172(4) yes
O1W H2W1 O3W . 0.810(16) 2.016(18) 2.795(3) 161(4) yes
O2W H1W2 O2A 1_455 0.833(16) 1.949(17) 2.773(3) 170(4) yes
O2W H2W2 O1W . 0.826(17) 1.93(2) 2.738(3) 166(4) yes
O3W H1W3 O3B 1_655 0.831(17) 1.955(17) 2.785(3) 178(5) yes
O3W H2W3 O4W . 0.825(17) 1.883(17) 2.705(4) 174(5) yes
O4W H1W4 O2B . 0.823(17) 1.893(19) 2.708(3) 171(4) yes
O4W H2W4 O2W . 0.812(17) 1.99(2) 2.771(3) 160(4) yes
O5W H1W5 O4B 1_554 0.834(16) 2.36(3) 3.035(3) 138(3) yes
O5W H1W5 O5B 1_554 0.834(16) 2.23(2) 2.971(2) 149(3) yes
O5W H2W5 O3A . 0.829(16) 1.996(17) 2.820(3) 173(4) yes
O6W H1W6 O4A 1_456 0.835(16) 2.24(3) 2.886(2) 134(3) yes
O6W H1W6 O5A 1_456 0.835(16) 2.23(2) 2.980(3) 150(3) yes
O6W H2W6 O3B . 0.832(16) 1.947(17) 2.769(3) 169(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 1.6(4) ?
C15A C1A C2A C3A . . . . -175.1(2) ?
C1A C2A C3A C4A . . . . 0.8(4) ?
C2A C3A C4A C5A . . . . -2.8(4) ?
C3A C4A C5A C6A . . . . 2.5(4) ?
C4A C5A C6A C1A . . . . -0.1(4) ?
C4A C5A C6A C7A' . . . . -178.1(10) ?
C4A C5A C6A C7A . . . . -179.2(5) ?
C2A C1A C6A C5A . . . . -1.9(4) ?
C15A C1A C6A C5A . . . . 174.7(2) ?
C2A C1A C6A C7A' . . . . 175.8(11) ?
C15A C1A C6A C7A' . . . . -7.6(12) ?
C2A C1A C6A C7A . . . . 177.1(5) ?
C15A C1A C6A C7A . . . . -6.3(6) ?
C5A C6A C7A C8A . . . . -146.0(7) ?
C1A C6A C7A C8A . . . . 35.0(12) ?
C6A C7A C8A C9A . . . . 18.7(12) ?
C7A C8A C9A C14A . . . . -61.2(7) ?
C7A C8A C9A C10A . . . . 128.9(6) ?
C5A C6A C7A' C8A' . . . . -119.5(15) ?
C1A C6A C7A' C8A' . . . . 63(2) ?
C6A C7A' C8A' C9A . . . . -38(3) ?
C14A C9A C8A' C7A' . . . . 1(2) ?
C10A C9A C8A' C7A' . . . . 163.6(15) ?
C14A C9A C10A C11A . . . . 0.4(4) ?
C8A C9A C10A C11A . . . . 170.5(4) ?
C8A' C9A C10A C11A . . . . -165.2(6) ?
C9A C10A C11A C12A . . . . -0.2(5) ?
C10A C11A C12A C13A . . . . -0.6(6) ?
C11A C12A C13A C14A . . . . 1.2(6) ?
C12A C13A C14A C9A . . . . -1.0(5) ?
C12A C13A C14A C15A . . . . 178.0(3) ?
C10A C9A C14A C13A . . . . 0.2(4) ?
C8A C9A C14A C13A . . . . -169.9(3) ?
C8A' C9A C14A C13A . . . . 161.6(8) ?
C10A C9A C14A C15A . . . . -178.8(2) ?
C8A C9A C14A C15A . . . . 11.2(4) ?
C8A' C9A C14A C15A . . . . -17.4(9) ?
C13A C14A C15A O1A . . . . 1.9(3) ?
C9A C14A C15A O1A . . . . -179.2(2) ?
C13A C14A C15A C16A . . . . 119.7(3) ?
C9A C14A C15A C16A . . . . -61.3(3) ?
C13A C14A C15A C1A . . . . -115.6(3) ?
C9A C14A C15A C1A . . . . 63.3(3) ?
C2A C1A C15A O1A . . . . 0.7(3) ?
C6A C1A C15A O1A . . . . -175.9(2) ?
C2A C1A C15A C14A . . . . 115.6(2) ?
C6A C1A C15A C14A . . . . -61.0(3) ?
C2A C1A C15A C16A . . . . -118.4(2) ?
C6A C1A C15A C16A . . . . 64.9(3) ?
O1A C15A C16A C17A . . . . 60.7(3) ?
C14A C15A C16A C17A . . . . -56.3(3) ?
C1A C15A C16A C17A . . . . -178.7(2) ?
C15A C16A C17A C18A . . . . -172.24(19) ?
C20A N1A C18A C17A . . . . 63.2(3) ?
C19A N1A C18A C17A . . . . -171.1(2) ?
C16A C17A C18A N1A . . . . 162.68(19) ?
O3A C21A C22A C27A . . . . 1.3(3) ?
O2A C21A C22A C27A . . . . -178.6(2) ?
O3A C21A C22A C23A . . . . -179.2(2) ?
O2A C21A C22A C23A . . . . 0.9(3) ?
C27A C22A C23A C24A . . . . 1.2(3) ?
C21A C22A C23A C24A . . . . -178.3(2) ?
C28A O4A C24A C23A . . . . -1.4(3) ?
C28A O4A C24A C25A . . . . 177.2(2) ?
C22A C23A C24A O4A . . . . 179.7(2) ?
C22A C23A C24A C25A . . . . 1.2(3) ?
C29A O5A C25A C26A . . . . 13.6(3) ?
C29A O5A C25A C24A . . . . -166.7(2) ?
O4A C24A C25A O5A . . . . -1.3(3) ?
C23A C24A C25A O5A . . . . 177.3(2) ?
O4A C24A C25A C26A . . . . 178.4(2) ?
C23A C24A C25A C26A . . . . -3.0(3) ?
O5A C25A C26A C27A . . . . -177.9(2) ?
C24A C25A C26A C27A . . . . 2.4(3) ?
C23A C22A C27A C26A . . . . -1.8(3) ?
C21A C22A C27A C26A . . . . 177.7(2) ?
C25A C26A C27A C22A . . . . 0.0(3) ?
O3B C21B C22B C27B . . . . 10.7(3) ?
O2B C21B C22B C27B . . . . -169.5(2) ?
O3B C21B C22B C23B . . . . -170.3(2) ?
O2B C21B C22B C23B . . . . 9.5(3) ?
C27B C22B C23B C24B . . . . 0.7(3) ?
C21B C22B C23B C24B . . . . -178.3(2) ?
C28B O5B C24B C23B . . . . -8.1(3) ?
C28B O5B C24B C25B . . . . 171.3(2) ?
C22B C23B C24B O5B . . . . -179.9(2) ?
C22B C23B C24B C25B . . . . 0.7(3) ?
C29B O4B C25B C26B . . . . 7.6(3) ?
C29B O4B C25B C24B . . . . -172.3(2) ?
O5B C24B C25B O4B . . . . -1.0(3) ?
C23B C24B C25B O4B . . . . 178.4(2) ?
O5B C24B C25B C26B . . . . 179.1(2) ?
C23B C24B C25B C26B . . . . -1.5(3) ?
O4B C25B C26B C27B . . . . -179.1(2) ?
C24B C25B C26B C27B . . . . 0.8(3) ?
C23B C22B C27B C26B . . . . -1.4(3) ?
C21B C22B C27B C26B . . . . 177.6(2) ?
C25B C26B C27B C22B . . . . 0.7(4) ?
C6B C1B C2B C3B . . . . 0.7(4) ?
C15B C1B C2B C3B . . . . -176.0(2) ?
C1B C2B C3B C4B . . . . 0.4(4) ?
C2B C3B C4B C5B . . . . -1.4(4) ?
C3B C4B C5B C6B . . . . 1.3(4) ?
C4B C5B C6B C1B . . . . -0.2(4) ?
C4B C5B C6B C7B' . . . . -177.3(11) ?
C4B C5B C6B C7B . . . . 180.0(4) ?
C2B C1B C6B C5B . . . . -0.8(3) ?
C15B C1B C6B C5B . . . . 175.8(2) ?
C2B C1B C6B C7B' . . . . 175.8(12) ?
C15B C1B C6B C7B' . . . . -7.6(12) ?
C2B C1B C6B C7B . . . . 179.0(4) ?
C15B C1B C6B C7B . . . . -4.5(5) ?
C5B C6B C7B C8B . . . . -145.8(5) ?
C1B C6B C7B C8B . . . . 34.5(9) ?
C6B C7B C8B C9B . . . . 17.7(9) ?
C7B C8B C9B C10B . . . . 128.6(5) ?
C7B C8B C9B C14B . . . . -59.8(6) ?
C5B C6B C7B' C8B' . . . . -122.2(16) ?
C1B C6B C7B' C8B' . . . . 61(2) ?
C6B C7B' C8B' C9B . . . . -35(3) ?
C10B C9B C8B' C7B' . . . . 160.9(18) ?
C14B C9B C8B' C7B' . . . . -2(3) ?
C14B C9B C10B C11B . . . . 0.8(4) ?
C8B C9B C10B C11B . . . . 172.6(3) ?
C8B' C9B C10B C11B . . . . -164.0(8) ?
C9B C10B C11B C12B . . . . -0.3(4) ?
C10B C11B C12B C13B . . . . -0.2(4) ?
C11B C12B C13B C14B . . . . 0.2(5) ?
C12B C13B C14B C9B . . . . 0.3(4) ?
C12B C13B C14B C15B . . . . 177.8(3) ?
C10B C9B C14B C13B . . . . -0.8(4) ?
C8B C9B C14B C13B . . . . -172.3(3) ?
C8B' C9B C14B C13B . . . . 160.2(10) ?
C10B C9B C14B C15B . . . . -178.2(2) ?
C8B C9B C14B C15B . . . . 10.2(4) ?
C8B' C9B C14B C15B . . . . -17.2(11) ?
C13B C14B C15B O1B . . . . 5.2(3) ?
C9B C14B C15B O1B . . . . -177.4(2) ?
C13B C14B C15B C1B . . . . -112.3(2) ?
C9B C14B C15B C1B . . . . 65.1(3) ?
C13B C14B C15B C16B . . . . 123.2(2) ?
C9B C14B C15B C16B . . . . -59.4(3) ?
C2B C1B C15B O1B . . . . -2.1(3) ?
C6B C1B C15B O1B . . . . -178.6(2) ?
C2B C1B C15B C14B . . . . 113.4(2) ?
C6B C1B C15B C14B . . . . -63.2(3) ?
C2B C1B C15B C16B . . . . -120.8(2) ?
C6B C1B C15B C16B . . . . 62.7(3) ?
O1B C15B C16B C17B . . . . 61.8(3) ?
C14B C15B C16B C17B . . . . -56.2(3) ?
C1B C15B C16B C17B . . . . -177.87(19) ?
C15B C16B C17B C18B . . . . -156.6(2) ?
C20B N1B C18B C17B . . . . 69.5(2) ?
C19B N1B C18B C17B . . . . -166.07(19) ?
C16B C17B C18B N1B . . . . 167.64(19) ?