#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:09:03 +0100 (Sat, 07 Dec 2024) $
#$Revision: 296768 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023275.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_2023275
loop_
_publ_author_name
'N\"ather, Christian'
'L\"uhmann, Henning'
'Bensch, Wolfgang'
_publ_section_title
;
Synthesis, crystal structure and properties of
\m-tetrathioantimonato-bis[(cyclam)zinc(II)] perchlorate 0.8-hydrate
;
_journal_coeditor_code HB8108
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1151
_journal_page_last 1156
_journal_paper_doi 10.1107/S2056989024009356
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Zn2 (Sb S4) (C10 H24 N4)2] Cl O4, 0.8H2 O'
_chemical_formula_moiety 'C20 H48 N8 S4 Sb Zn2 +, Cl O4 -, 0.8(H2 O)'
_chemical_formula_sum 'C20 H49.6 Cl N8 O4.8 S4 Sb Zn2'
_chemical_formula_weight 895.25
_chemical_name_systematic
'(\m-Tetrathioantimonato-\k^2^S:S')bis[(1,4,8,11-tetraazacyclotetradecane-\k^4^N)zinc(II)] perchlorate 0.8-hydrate'
_space_group_crystal_system monoclinic
_space_group_IT_number 7
_space_group_name_Hall 'P -2yc'
_space_group_name_H-M_alt 'P 1 c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha 90
_cell_angle_beta 92.9206(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.11238(7)
_cell_length_b 13.67434(10)
_cell_length_c 27.49214(18)
_cell_measurement_reflns_used 77740
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 33.8260
_cell_measurement_theta_min 2.6680
_cell_volume 3421.23(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0210
_diffrn_reflns_av_unetI/netI 0.0167
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 41
_diffrn_reflns_limit_l_min -42
_diffrn_reflns_number 112309
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.793
_diffrn_reflns_theta_min 2.102
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 2.539
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.85564
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.738
_exptl_crystal_description block
_exptl_crystal_F_000 1824
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_refine_diff_density_max 2.160
_refine_diff_density_min -0.584
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.408(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.025
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 956
_refine_ls_number_reflns 24308
_refine_ls_number_restraints 314
_refine_ls_restrained_S_all 1.025
_refine_ls_R_factor_all 0.0238
_refine_ls_R_factor_gt 0.0227
_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^)+(0.0348P)^2^+1.8205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0577
_refine_ls_wR_factor_ref 0.0582
_reflns_number_gt 23520
_reflns_number_total 24308
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8108.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023275.cif.'
_cod_original_formula_sum 'C20 H49.60 Cl N8 O4.80 S4 Sb Zn2'
_cod_database_code 2023275
_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 0.631
_shelx_estimated_absorpt_t_max 0.702
_shelx_hkl_file
;
-14 0 -5 2.14111 4.54230 14
-14 0 -4 43.8512 5.64514 14
-14 0 -3 4.99145 4.38025 14
-14 -1 -5 30.3624 5.25006 14
-14 1 -5 32.5817 5.38050 14
-14 -1 -4 49.0518 5.56333 14
-14 1 -4 45.2621 5.61863 14
-14 -1 -3 6.59765 4.65053 14
-14 1 -3 7.01962 4.54097 14
-14 2 -5 4.70092 4.43242 14
-13 0 -10 49.2534 5.64508 3
-13 0 -9 0.22525 4.32957 3
-13 0 -8 35.2080 4.62530 14
-13 0 -8 43.6965 5.56985 3
-13 0 -7 0.38588 3.90313 14
-13 0 -7 4.14241 4.22621 3
-13 0 -6 79.8303 6.06665 14
-13 0 -6 85.6993 6.39245 3
-13 0 -5 2.05953 4.12953 14
-13 0 -5 7.39215 4.36506 3
-13 0 -4 263.328 10.1190 14
-13 0 -4 288.169 10.2510 3
-13 0 -3-1.30193 4.14710 14
-13 0 -3-1.23202 4.14318 3
-13 0 -2 61.9054 5.86110 14
-13 0 -2 78.1838 5.99933 3
-13 0 -1 0.40064 4.12945 3
-13 0 -1 3.86511 4.19977 14
-13 0 0 138.987 7.69572 14
-13 0 0 148.714 7.27638 3
-13 0 1-2.15263 4.01400 3
-13 0 1 2.85075 4.47473 14
-13 0 2 261.241 9.51694 3
-13 0 2 253.000 10.2419 14
-13 0 3 2.68172 4.24011 3
-13 0 3 7.41165 4.73588 14
-13 0 4 367.944 11.1842 3
-13 0 4 311.385 11.8622 14
-13 0 5 3.37590 4.13316 3
-13 0 5 0.76878 4.79133 14
-13 0 6 142.752 7.08563 3
-13 0 6 117.415 7.86198 14
-13 0 7 4.44780 4.06190 3
-13 0 7-3.44024 4.42374 14
-13 0 8 277.361 9.43491 3
-13 0 8 244.659 10.6652 14
-13 0 9 2.57907 3.72716 3
-13 0 9 5.72864 4.67859 14
-13 0 10 34.8119 4.55711 3
-13 0 11-0.54748 3.89383 3
-13 1 -11 1.59731 4.37362 3
-13 1 -10 23.9601 5.19973 3
-13 1 -9 9.69324 4.15033 14
-13 1 -9 10.9912 4.64446 3
-13 -1 -9 7.88539 4.56060 3
-13 1 -8 75.9417 5.71930 14
-13 1 -8 87.1174 6.29740 3
-13 -1 -8 99.7187 6.71950 3
-13 1 -7 10.6103 4.26121 14
-13 -1 -7 7.92636 3.90671 14
-13 -1 -7 22.0449 5.08824 3
-13 1 -7 13.5148 4.55713 3
-13 -1 -6 34.2192 4.87026 14
-13 1 -6 40.3429 5.00957 14
-13 -1 -6 45.9388 5.48440 3
-13 1 -6 54.6991 5.46640 3
-13 1 -5 19.0464 4.51645 14
-13 -1 -5 19.0099 4.72041 14
-13 -1 -5 12.2321 4.67926 3
-13 1 -5 13.2594 4.56115 3
-13 -1 -4 80.3839 6.27913 14
-13 1 -4 89.4776 6.49745 14
-13 -1 -4 93.4776 6.51650 3
-13 1 -4 93.3849 6.33245 3
-13 1 -3 14.0616 4.39524 14
-13 -1 -3 13.3073 4.55950 14
-13 -1 -3 17.9072 4.75542 3
-13 1 -3 16.3728 4.38291 3
-13 -1 -2 103.917 7.09338 14
-13 1 -2 119.641 7.22600 14
-13 1 -2 128.819 6.92743 3
-13 -1 -2 144.071 7.34144 3
-13 1 -1 14.4974 4.78024 14
-13 -1 -1 19.5009 4.66154 14
-13 -1 -1 16.2596 4.36930 3
-13 1 -1 16.2555 4.32687 3
-13 1 0 40.3202 5.41040 14
-13 -1 0 33.8194 5.22361 14
-13 -1 0 37.1567 5.21118 3
-13 1 0 43.9957 5.02937 3
-13 -1 1 2.04598 4.25889 3
-13 1 1-0.74522 3.82627 3
-13 -1 1-1.43915 4.43054 14
-13 1 1 7.33858 4.70234 14
-13 -1 2 16.1636 4.40724 3
-13 1 2 15.1082 3.97158 3
-13 -1 2 10.0423 4.51113 14
-13 1 2 21.7180 4.98739 14
-13 1 3 6.74202 3.84181 3
-13 -1 3 12.2050 4.34506 3
-13 -1 3 10.2117 4.72168 14
-13 1 3 9.10315 4.44161 14
-13 -1 4 146.220 7.37623 3
-13 1 4 149.837 6.98692 3
-13 1 4 140.799 8.21829 14
-13 -1 4 146.153 8.38637 14
-13 -1 5 16.3783 4.57663 3
-13 1 5 10.6918 4.04848 3
-13 -1 5 7.75625 4.66865 14
-13 1 5 11.7304 4.92629 14
-13 -1 6 254.228 9.25533 3
-13 1 6 238.000 8.71873 3
-13 1 6 212.128 9.78845 14
-13 -1 6 218.058 10.1575 14
-13 -1 7 14.9033 4.32157 3
-13 1 7 10.2955 3.85090 3
-13 1 7 16.3184 4.99103 14
-13 -1 7 7.48869 4.68002 14
-13 -1 8 35.3893 4.91612 3
-13 1 8 32.3279 5.55005 14
-13 -1 8 31.3920 5.40543 14
-13 -1 9 36.5789 4.96089 3
-13 1 9 41.4999 5.73550 14
-13 -1 9 33.5066 5.59894 14
-13 -1 10 93.6758 6.07221 3
-13 -1 11 4.63321 4.12933 3
-13 -1 12 71.1556 5.67679 3
-13 -1 13 8.47466 4.27422 3
-13 -1 14 172.570 7.81824 3
-13 2 -11 2.44280 4.42889 3
-13 2 -10 15.9083 4.60949 3
-13 2 -9 10.6100 3.94244 14
-13 2 -9 13.6383 4.51475 3
-13 2 -8 60.8041 5.36770 14
-13 2 -8 73.1280 5.93195 3
-13 2 -7 5.01926 4.19053 14
-13 2 -7 4.09392 4.21534 3
-13 -2 -7 7.63571 4.57878 3
-13 2 -6 169.412 7.82710 14
-13 2 -6 166.847 7.78828 3
-13 -2 -6 166.244 8.32075 3
-13 2 -5-1.84699 4.10337 14
-13 -2 -5 0.45171 4.58047 3
-13 2 -5 1.56936 4.26667 3
-13 2 -4 131.550 7.33602 14
-13 -2 -4 128.127 7.26709 14
-13 2 -4 158.234 7.50175 3
-13 -2 -4 148.097 7.86837 3
-13 2 -3 17.2918 4.70947 14
-13 -2 -3 18.6434 4.83090 14
-13 -2 -3 23.4337 4.71963 3
-13 2 -3 23.4382 4.38569 3
-13 2 -2 87.7350 6.45389 14
-13 -2 -2 75.2831 6.29941 14
-13 -2 -2 101.811 6.72286 3
-13 2 -2 87.7424 5.87151 3
-13 2 -1 10.6481 4.60976 14
-13 -2 -1 5.77348 4.49858 14
-13 -2 -1 14.5393 4.50961 3
-13 2 -1 10.3980 3.98909 3
-13 -2 0 10.3945 4.45442 14
-13 2 0 14.8184 4.78884 14
-13 -2 0 9.22418 4.37735 3
-13 2 0 13.2739 4.04645 3
-13 2 1 79.8676 6.33454 14
-13 -2 1 85.8020 6.73060 14
-13 -2 1 99.4951 6.56368 3
-13 2 1 87.1280 5.69484 3
-13 -2 2 92.7408 6.36973 3
-13 -2 2 77.8223 6.53500 14
-13 2 2 78.1075 6.49788 14
-13 -2 3 70.2227 5.77962 3
-13 2 3 68.2978 6.13841 14
-13 -2 3 65.5833 6.15641 14
-13 -2 4 166.867 7.82666 3
-13 2 4 153.039 8.56622 14
-13 -2 4 138.859 8.20187 14
-13 -2 5 19.0534 4.67291 3
-13 2 5 19.5608 5.13207 14
-13 -2 5 6.26186 4.81867 14
-13 -2 6 235.500 9.24896 3
-13 2 6 218.945 9.81478 14
-13 -2 6 194.104 9.52316 14
-13 -2 7 49.9330 5.42067 3
-13 2 7 44.5873 5.58931 14
-13 -2 7 36.7291 5.94161 14
-13 -2 8 106.274 6.61814 3
-13 2 8 95.0170 6.97985 14
-13 -2 8 96.3008 7.31288 14
-13 -2 9 5.50937 4.34483 3
-13 -2 10 21.7809 4.61070 3
-13 -2 11 2.43905 4.24636 3
-13 -2 12 124.385 7.10514 3
-13 -2 13 6.90992 4.58506 3
-13 -2 14 83.7004 6.18794 3
-13 -2 15 6.49290 4.43400 3
-13 -2 16 173.198 8.10754 3
-13 -2 17 1.82440 4.20434 3
-13 3 -11 75.7771 6.22774 3
-13 3 -8 53.5405 5.25172 14
-13 3 -7 16.5083 4.25219 14
-13 3 -6 79.2518 5.86586 14
-13 -3 -5 22.1976 5.25231 3
-13 3 -5 24.3092 4.83629 14
-13 3 -4 132.549 7.32746 14
-13 -3 -4 158.688 8.20505 3
-13 -3 -3 14.1951 4.73900 3
-13 3 -3 17.7864 4.82358 14
-13 -3 -2 46.9110 5.58110 3
-13 3 -2 45.0787 5.43318 14
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-13 3 -1 10.9019 4.45981 14
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-13 3 0 122.022 7.36107 14
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-13 3 1 1.89235 4.40266 14
-13 -3 1-2.67499 4.59405 14
-13 -3 2 57.8155 5.81626 3
-13 3 2 48.4812 5.79388 14
-13 -3 2 45.5022 5.90888 14
-13 -3 3 6.75142 4.21729 3
-13 3 3 7.61622 4.60870 14
-13 -3 3 6.33927 4.67088 14
-13 -3 4 240.496 9.57976 3
-13 -3 4 215.152 9.83513 14
-13 3 4 232.085 9.98583 14
-13 -3 5 34.0184 5.24560 3
-13 -3 5 22.6745 5.47740 14
-13 3 5 29.7428 5.40933 14
-13 -3 6 146.535 7.62191 3
-13 3 6 135.406 8.24499 14
-13 -3 6 122.711 8.06317 14
-13 -3 7 10.9535 4.62974 3
-13 -3 7 10.0850 5.09314 14
-13 3 7 17.5810 5.01976 14
-13 -3 8 63.7853 6.03861 3
-13 -3 8 51.5443 6.30254 14
-13 -3 9 8.11555 4.24449 3
-13 -3 10 62.6987 5.82223 3
-13 -3 11 41.1443 5.32169 3
-13 -3 12 46.0494 5.51776 3
-13 -3 13 28.7805 5.08734 3
-13 -3 14 146.229 7.68934 3
-13 4 -8 56.2987 5.42174 14
-13 4 -7 12.3322 4.22019 14
-13 4 -6 137.862 7.30487 14
-13 4 -5 54.3914 5.47759 14
-13 4 -4 74.5656 6.07628 14
-13 4 -3 20.7579 4.68105 14
-13 -4 -2 92.0225 6.72149 3
-13 4 -2 96.5015 6.67362 14
-13 -4 -1 39.9361 5.54519 3
-13 4 -1 38.6038 5.26310 14
-13 -4 0 10.3423 4.81008 3
-13 4 0 9.56350 4.52454 14
-13 -4 1 18.5108 5.01287 3
-13 4 1 17.6159 4.98867 14
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-13 4 2 114.996 7.36013 14
-13 -4 3 2.94818 4.66426 3
-13 4 3 8.64474 4.86137 14
-13 -4 4 139.579 7.88165 3
-13 4 4 141.407 7.93420 14
-13 -4 5 44.3494 5.62548 3
-13 4 5 43.4182 5.62367 14
-13 -4 6 171.831 8.38140 3
-13 4 6 155.354 8.47126 14
-13 -4 7 23.7026 5.25719 3
-13 -4 8 66.0433 6.13963 3
-13 -4 9 73.9456 6.11750 3
-13 -4 10 34.9714 5.27028 3
-13 5 -8 48.0508 5.02646 14
-13 5 -7 22.9979 4.66388 14
-13 5 -6 115.635 6.83861 14
-13 5 -5 44.1095 5.27373 14
-13 5 -4 229.950 9.41421 14
-13 5 -3 47.4839 5.54328 14
-13 5 -2 8.80671 4.54706 14
-13 5 -1 7.84488 4.57297 14
-13 5 0 85.7447 6.50237 14
-13 5 1 54.5028 6.06863 14
-13 5 2 98.7351 6.96763 14
-13 5 3 15.1735 4.79494 14
-13 5 4 88.5297 6.91081 14
-13 6 -8 194.003 8.30022 14
-13 6 -7 90.7448 6.33379 14
-13 6 -6 108.144 6.72816 14
-13 6 -5 10.2335 4.50507 14
-13 6 -4 84.8338 6.54079 14
-13 6 -3 120.293 7.26927 14
-13 6 -2 133.557 7.48434 14
-13 6 -1 5.36568 4.42105 14
-13 6 0 59.7318 6.14268 14
-13 6 1 2.18258 4.57476 14
-13 7 -7 19.5103 4.64377 14
-12 0 -16 159.581 8.40709 3
-12 0 -15-3.15427 4.41286 3
-12 0 -14 46.0576 5.68833 3
-12 0 -13 1.95514 4.28609 4
-12 0 -13-0.46533 4.48471 3
-12 0 -12 142.315 6.45004 14
-12 0 -12 166.453 8.11416 3
-12 0 -12 169.667 8.94623 4
-12 0 -11-0.46656 3.32216 14
-12 0 -11 0.27235 4.41428 4
-12 0 -11 0.66862 4.36799 3
-12 0 -10 71.3734 5.20596 14
-12 0 -10 94.8606 6.34570 3
-12 0 -10 99.1244 7.07341 4
-12 0 -9 0.16957 3.42587 14
-12 0 -9 1.49953 4.10000 3
-12 0 -9 2.13833 4.69665 4
-12 0 -8 117.271 6.42183 14
-12 0 -8 145.345 8.01367 4
-12 0 -8 137.708 7.24858 3
-12 0 -7-0.36439 3.50688 14
-12 0 -7 1.03270 3.80332 3
-12 0 -7-0.79069 4.43054 4
-12 0 -6 60.7992 5.13947 14
-12 0 -6 72.1796 6.27668 4
-12 0 -6 70.4677 5.50695 3
-12 0 -5 0.57793 3.82663 14
-12 0 -5 2.19257 3.76556 3
-12 0 -5-0.25934 4.17821 4
-12 0 -4 86.1331 5.94345 14
-12 0 -4 88.9259 6.83137 4
-12 0 -4 94.9893 5.98613 3
-12 0 -3 2.03078 4.00165 14
-12 0 -3-1.93696 3.61601 3
-12 0 -3-0.51280 4.48992 4
-12 0 -2 389.126 12.6616 4
-12 0 -2 374.011 11.3388 3
-12 0 -1-0.85230 3.91164 14
-12 0 -1 4.90224 3.78977 3
-12 0 -1 0.25354 4.37114 4
-12 0 0 285.691 10.7867 14
-12 0 0 325.499 10.4710 3
-12 0 0 351.245 12.0384 4
-12 0 1 0.22226 3.97105 14
-12 0 1 1.10346 3.56492 3
-12 0 1 3.02918 4.46554 4
-12 0 2 197.400 8.80328 14
-12 0 2 214.067 9.45441 4
-12 0 2 208.191 8.10197 3
-12 0 3-3.45639 4.31599 6
-12 0 3 1.38693 3.95711 14
-12 0 3-3.01534 4.08084 4
-12 0 3 0.17945 3.53127 3
-12 0 4 191.588 8.94627 6
-12 0 4 171.226 8.26337 14
-12 0 4 204.858 9.02147 4
-12 0 4 191.599 7.82475 3
-12 0 5 0.99184 4.18365 6
-12 0 5-0.23984 3.97156 14
-12 0 5 3.77748 4.33403 4
-12 0 5-2.12898 3.46757 3
-12 0 6 109.792 7.04775 6
-12 0 6 93.4941 6.70205 14
-12 0 6 108.912 7.16605 4
-12 0 6 109.796 6.12462 3
-12 0 7 4.72254 4.26282 6
-12 0 7 2.63525 3.75754 3
-12 0 7 1.98546 4.44896 14
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13 -4 5 62.4390 5.16560 9
13 5 -8 182.559 7.91752 11
13 5 -7 17.9922 4.57705 11
13 5 -6 41.0478 5.07771 11
13 5 -5 49.7736 5.41076 11
13 5 -4 86.7456 6.15041 11
13 5 -3 15.2310 4.63533 11
13 5 -2 91.8104 6.50951 11
13 5 -1 47.1955 5.48343 11
13 5 0 75.7690 6.36694 11
13 5 1 3.89842 4.55593 11
13 5 2 6.96487 4.69378 11
13 5 3 44.9487 5.74353 11
13 -5 5 36.5116 4.88740 9
13 -5 6 117.026 6.47032 9
13 -5 7 23.5792 4.47555 9
13 6 -7 44.0506 5.13256 11
13 6 -6 179.166 8.04411 11
13 6 -5 11.8443 4.59836 11
13 6 -4 57.8773 5.58402 11
13 6 -3 19.4259 4.80215 11
13 6 -2 17.9117 4.85299 11
13 6 -1 7.20424 4.56244 11
13 6 0 40.0028 5.58621 11
13 6 1 3.40399 4.60712 11
13 -6 5 3.58757 4.02467 9
13 -6 6 93.9773 6.06390 9
13 -6 7 105.701 6.51108 9
13 -6 8 185.148 8.18544 9
13 -6 9 23.9462 4.70919 9
13 7 -5-0.83120 4.47445 11
13 7 -4 37.7291 5.37931 11
13 7 -3 4.19108 4.60873 11
13 7 -2 54.0895 5.70879 11
13 7 -1 18.1321 4.79600 11
13 7 0 58.6994 5.96908 11
13 -7 5 22.7035 4.56867 9
13 -7 6 179.396 8.04004 9
13 -7 7 9.94663 4.41967 9
13 8 -4 71.2875 5.95360 11
13 8 -3 1.54525 4.52804 11
13 8 -2 66.3730 6.19986 11
13 -8 5 59.8509 5.67129 9
14 1 5 35.8113 5.21443 8
14 3 -5 10.5635 4.76875 11
0 0 0 0.00 0.00 0
TITL HL2682_Mo in Pc
REM Pc (#7 in standard setting)
CELL 0.71073 9.112379 13.674344 27.492140 90.0000 92.9206 90.0000
ZERR 4.00 0.000067 0.000098 0.000182 0.0000 0.0006 0.0000
LATT -1
SYMM x,-y, z+1/2
SFAC C H N O S Cl Zn Sb
UNIT 80.00 192.00 32.00 20.00 16.00 4.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 21681
_shelx_res_file
;
TITL hl2682_b.res in Pc
hl2682_mo.res
created by SHELXL-2016/6 at 18:25:45 on 28-Jan-2022
REM Old TITL hl2682_auto_a.res in P2(1)/c
REM SHELXT solution in Pc
REM R1 0.086, Rweak 0.013, Alpha 0.025, Orientation as input
REM Flack x = 0.463 ( 0.002 ) from Parsons' quotients
REM Formula found by SHELXT: C46 N13 O7 S5 Sb2 Zn4 Cl5
CELL 0.71073 9.11238 13.67434 27.49214 90 92.9206 90
ZERR 4 0.00007 0.0001 0.00018 0 0.0006 0
LATT -1
SYMM +X,-Y,0.5+Z
SFAC C H Cl N O S Sb Zn
UNIT 80 198.4 4 32 19.2 16 4 8
EQIV $1 +X,1-Y,-0.5+Z
EQIV $2 -1+X,+Y,+Z
EQIV $3 +X,-Y,-0.5+Z
EQIV $4 -1+X,-1+Y,+Z
EQIV $5 +X,1+Y,+Z
EQIV $6 1+X,+Y,+Z
EQIV $7 +X,-Y,0.5+Z
RIGU N21 C21 C22 N22 C23 C24 C25 N23 C26 C27 N24 C28 C29 C30
RIGU N21' C21' C22' N22' C23' C24' C25' N23' C26' C27' N24' C28' C29' C30'
RIGU 0.001 0.001 Cl11 O11 O12 O13 O14
RIGU Cl21 O21 O22 O23 O24
RIGU Cl31 O31 O32 O33 O34
L.S. 10
PLAN 23
SIZE 0.15 0.2 0.2
TEMP -173
HTAB N1 S4
HTAB N2 S11_$1
HTAB N2 S13_$1
HTAB C3 S1
HTAB C5 O4
HTAB N3 S13_$1
HTAB C7 O13_$2
HTAB N4 S2
HTAB C8 S13_$1
HTAB C9 S4
HTAB C10 O22_$3
HTAB N11 O31
HTAB N11 O42
HTAB C12 S3_$2
HTAB N12 S4
HTAB C14 O12_$4
HTAB C15 O41_$4
HTAB N13 S3
HTAB N14 O24
HTAB N14 Cl31
HTAB N14 O31
HTAB N14 O33
HTAB C18 S2
HTAB C18 S14
HTAB C19 S14
HTAB C19 O23
HTAB N21 S14
HTAB N21 O41_$2
HTAB N22 Cl1
HTAB N22 O1
HTAB N22 O3
HTAB C23 S11
HTAB C23 S3_$5
HTAB C25 S11
HTAB N23 O1
HTAB N23 O41
HTAB C27 S14_$6
HTAB N24 S12
HTAB C28 O23_$6
HTAB C29 S14
HTAB C21' S3_$5
HTAB C22' S3_$5
HTAB C22' S11
HTAB N22' Cl11
HTAB N22' O12
HTAB C25' S13_$6
HTAB N23' O14
HTAB C26' S12
HTAB N24' S14
HTAB C28' O14
HTAB C29' S14
HTAB N31 S14
HTAB N32 S4_$7
HTAB C33 S12
HTAB C33 O22_$6
HTAB C35 S12
HTAB N33 S3_$7
HTAB N34 S13
HTAB C40 S4_$7
HTAB O41 S14_$6
HTAB O41 O2
CONF
BOND $H
HTAB
MORE -1
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM
REM
REM
WGHT 0.034800 1.820500
BASF 0.40773
FVAR 0.31959
SB1 7 0.489492 -0.004514 0.352261 11.00000 0.01826 0.00984 =
0.01032 0.00076 0.00135 0.00212
S1 6 0.644111 0.087894 0.304695 11.00000 0.01783 0.01730 =
0.01964 0.00792 0.00413 0.00481
S2 6 0.392945 0.108675 0.406968 11.00000 0.02750 0.01098 =
0.01443 -0.00031 0.00568 0.00039
S3 6 0.610868 -0.122920 0.398710 11.00000 0.02443 0.01354 =
0.01818 0.00398 -0.00215 0.00280
S4 6 0.314843 -0.077007 0.299719 11.00000 0.02194 0.01762 =
0.01790 -0.00381 -0.00221 0.00103
ZN1 8 0.490945 0.211896 0.266589 11.00000 0.01847 0.01275 =
0.01295 -0.00002 0.00118 0.00237
N1 4 0.329951 0.134558 0.222342 11.00000 0.02499 0.01472 =
0.01580 0.00034 -0.00212 0.00118
AFIX 13
H1 2 0.336318 0.065002 0.233481 11.00000 -1.20000
AFIX 0
C1 1 0.379842 0.134315 0.171807 11.00000 0.03255 0.01795 =
0.01472 -0.00042 -0.00417 -0.00015
AFIX 23
H1A 2 0.340248 0.192494 0.154180 11.00000 -1.20000
H1B 2 0.341949 0.075270 0.154527 11.00000 -1.20000
AFIX 0
C2 1 0.547442 0.135365 0.172175 11.00000 0.03522 0.01622 =
0.01538 -0.00323 0.00280 0.00206
AFIX 23
H2A 2 0.587943 0.074994 0.187533 11.00000 -1.20000
H2B 2 0.580474 0.139093 0.138473 11.00000 -1.20000
AFIX 0
N2 4 0.598122 0.221731 0.200172 11.00000 0.02438 0.01282 =
0.01614 0.00170 0.00249 0.00286
AFIX 13
H2 2 0.560807 0.281365 0.182492 11.00000 -1.20000
AFIX 0
C3 1 0.759757 0.229539 0.206504 11.00000 0.02203 0.02122 =
0.01820 0.00407 0.00646 0.00505
AFIX 23
H3A 2 0.803114 0.225123 0.174283 11.00000 -1.20000
H3B 2 0.797998 0.174231 0.226636 11.00000 -1.20000
AFIX 0
C4 1 0.806204 0.325610 0.230851 11.00000 0.02014 0.02244 =
0.02256 0.00688 0.00308 0.00132
AFIX 23
H4A 2 0.760125 0.379903 0.211775 11.00000 -1.20000
H4B 2 0.913962 0.332392 0.229069 11.00000 -1.20000
AFIX 0
C5 1 0.767821 0.337831 0.284005 11.00000 0.02078 0.01926 =
0.02008 0.00139 -0.00155 -0.00086
AFIX 23
H5A 2 0.808934 0.282277 0.303354 11.00000 -1.20000
H5B 2 0.813173 0.398696 0.297215 11.00000 -1.20000
AFIX 0
N3 4 0.607038 0.342057 0.288863 11.00000 0.02120 0.01457 =
0.01517 -0.00037 -0.00079 0.00142
AFIX 13
H3 2 0.567494 0.397397 0.268344 11.00000 -1.20000
AFIX 0
C6 1 0.562547 0.357794 0.338947 11.00000 0.03113 0.01586 =
0.01285 -0.00171 0.00048 0.00036
AFIX 23
H6A 2 0.600329 0.421381 0.351418 11.00000 -1.20000
H6B 2 0.602719 0.305329 0.360576 11.00000 -1.20000
AFIX 0
C7 1 0.395206 0.356797 0.337787 11.00000 0.03167 0.01508 =
0.01659 -0.00109 0.00447 0.00538
AFIX 23
H7A 2 0.361538 0.363831 0.371282 11.00000 -1.20000
H7B 2 0.356063 0.412553 0.318159 11.00000 -1.20000
AFIX 0
N4 4 0.339142 0.263672 0.316307 11.00000 0.02038 0.01405 =
0.01794 0.00195 0.00331 0.00505
AFIX 13
H4 2 0.345431 0.215790 0.343828 11.00000 -1.20000
AFIX 0
C8 1 0.180072 0.268730 0.301460 11.00000 0.02031 0.01967 =
0.02557 0.00629 0.00654 0.00762
AFIX 23
H8A 2 0.162617 0.324287 0.278811 11.00000 -1.20000
H8B 2 0.122903 0.280543 0.330562 11.00000 -1.20000
AFIX 0
C9 1 0.127192 0.174382 0.276700 11.00000 0.01691 0.02242 =
0.03023 0.00812 0.00114 0.00284
AFIX 23
H9A 2 0.018615 0.172132 0.276787 11.00000 -1.20000
H9B 2 0.165711 0.118292 0.296214 11.00000 -1.20000
AFIX 0
C10 1 0.172655 0.161926 0.224424 11.00000 0.02054 0.02634 =
0.02618 0.00367 -0.00738 0.00042
AFIX 23
H10A 2 0.111148 0.110624 0.208184 11.00000 -1.20000
H10B 2 0.154970 0.223905 0.206459 11.00000 -1.20000
AFIX 0
ZN11 8 0.221284 0.018303 0.450742 11.00000 0.02547 0.01244 =
0.01717 -0.00120 0.00334 -0.00326
N11 4 0.038102 0.112334 0.444750 11.00000 0.02611 0.02956 =
0.02937 -0.00416 0.00523 -0.00153
AFIX 13
H11 2 -0.039249 0.087372 0.466100 11.00000 -1.20000
AFIX 0
C11 1 -0.014226 0.101068 0.393038 11.00000 0.02438 0.05797 =
0.03591 -0.00323 -0.00589 -0.00133
AFIX 23
H11A 2 0.057343 0.130945 0.371561 11.00000 -1.20000
H11B 2 -0.109648 0.134859 0.387364 11.00000 -1.20000
AFIX 0
C12 1 -0.031654 -0.007211 0.381251 11.00000 0.03113 0.06540 =
0.05211 -0.02275 -0.00035 -0.01598
AFIX 23
H12A 2 -0.117986 -0.033123 0.397511 11.00000 -1.20000
H12B 2 -0.050147 -0.015229 0.345678 11.00000 -1.20000
AFIX 0
N12 4 0.099395 -0.064043 0.397103 11.00000 0.03196 0.03557 =
0.03975 -0.01723 0.01034 -0.01599
AFIX 13
H12 2 0.161917 -0.066223 0.368267 11.00000 -1.20000
AFIX 0
C13 1 0.066231 -0.166999 0.408260 11.00000 0.05399 0.04492 =
0.08520 -0.03417 0.03654 -0.03394
AFIX 23
H13A 2 0.023630 -0.198838 0.378436 11.00000 -1.20000
H13B 2 -0.008748 -0.168835 0.433069 11.00000 -1.20000
AFIX 0
C14 1 0.198976 -0.224661 0.426794 11.00000 0.07417 0.02030 =
0.07986 -0.01918 0.04254 -0.01698
AFIX 23
H14A 2 0.279811 -0.213645 0.404692 11.00000 -1.20000
H14B 2 0.174375 -0.295170 0.425661 11.00000 -1.20000
AFIX 0
C15 1 0.252890 -0.198340 0.478419 11.00000 0.08119 0.01590 =
0.07300 0.01030 0.04529 -0.00150
AFIX 23
H15A 2 0.167496 -0.192075 0.499067 11.00000 -1.20000
H15B 2 0.316065 -0.251708 0.491926 11.00000 -1.20000
AFIX 0
N13 4 0.336652 -0.106037 0.480027 11.00000 0.05544 0.01775 =
0.03025 0.00481 0.02060 0.00669
AFIX 13
H13 2 0.423441 -0.116132 0.459756 11.00000 -1.20000
AFIX 0
C16 1 0.396335 -0.082385 0.530884 11.00000 0.06436 0.04208 =
0.02060 0.01194 0.01491 0.02600
AFIX 23
H16A 2 0.328096 -0.106903 0.554986 11.00000 -1.20000
H16B 2 0.492550 -0.114870 0.537123 11.00000 -1.20000
AFIX 0
C17 1 0.413925 0.026476 0.536141 11.00000 0.04387 0.04909 =
0.01755 -0.00318 0.00046 0.01663
AFIX 23
H17A 2 0.443925 0.043150 0.570254 11.00000 -1.20000
H17B 2 0.490822 0.050143 0.514852 11.00000 -1.20000
AFIX 0
N14 4 0.272618 0.073065 0.522267 11.00000 0.04252 0.02240 =
0.01764 0.00037 0.00434 0.00615
AFIX 13
H14 2 0.196565 0.050094 0.544620 11.00000 -1.20000
AFIX 0
C18 1 0.277580 0.180631 0.522790 11.00000 0.03992 0.02427 =
0.02626 -0.01196 0.00261 0.00116
AFIX 23
H18A 2 0.348261 0.203340 0.499049 11.00000 -1.20000
H18B 2 0.313328 0.203111 0.555514 11.00000 -1.20000
AFIX 0
C19 1 0.128888 0.225918 0.510348 11.00000 0.04582 0.02010 =
0.02999 -0.00469 0.00931 0.00741
AFIX 23
H19A 2 0.134568 0.296525 0.518180 11.00000 -1.20000
H19B 2 0.056638 0.196318 0.531667 11.00000 -1.20000
AFIX 0
C20 1 0.070644 0.215003 0.457486 11.00000 0.03484 0.02188 =
0.03519 0.00319 0.01035 0.00715
AFIX 23
H20A 2 -0.019921 0.254449 0.452345 11.00000 -1.20000
H20B 2 0.144527 0.240725 0.435606 11.00000 -1.20000
AFIX 0
SB11 7 0.452647 0.500326 0.650498 11.00000 0.02072 0.00981 =
0.01124 0.00001 0.00407 -0.00171
S11 6 0.582209 0.615797 0.606628 11.00000 0.03072 0.01078 =
0.01363 -0.00058 0.00850 -0.00385
S12 6 0.627813 0.403645 0.694407 11.00000 0.01894 0.01856 =
0.02936 0.01042 0.00294 -0.00199
S13 6 0.318757 0.583134 0.706173 11.00000 0.02171 0.01547 =
0.01475 -0.00387 0.00453 -0.00254
S14 6 0.320521 0.400535 0.596464 11.00000 0.03505 0.01494 =
0.01560 -0.00427 0.00387 -0.00735
ZN21 8 0.721462 0.528643 0.549868 11.00000 0.02385 0.01317 =
0.01295 -0.00026 0.00185 0.00130
PART 1
N21 4 0.561319 0.459333 0.500139 10.72000 0.03175 0.02309 =
0.01739 -0.00402 -0.00400 0.00417
AFIX 13
H21 2 0.468063 0.456420 0.517748 10.72000 -1.20000
AFIX 0
C21 1 0.531996 0.525989 0.458760 10.72000 0.05696 0.03410 =
0.01547 0.00109 -0.00318 0.01289
AFIX 23
H21A 2 0.428346 0.518976 0.446648 10.72000 -1.20000
H21B 2 0.595477 0.508149 0.431968 10.72000 -1.20000
AFIX 0
C22 1 0.560920 0.630890 0.473458 10.72000 0.06468 0.02597 =
0.01923 0.00803 0.00539 0.01846
AFIX 23
H22A 2 0.549114 0.674327 0.444716 10.72000 -1.20000
H22B 2 0.490856 0.651855 0.497772 10.72000 -1.20000
AFIX 0
N22 4 0.712400 0.636047 0.494441 10.72000 0.05714 0.01710 =
0.02499 0.00264 0.02169 0.00417
AFIX 13
H22 2 0.780914 0.616550 0.468866 10.72000 -1.20000
AFIX 0
C23 1 0.756915 0.733853 0.513463 10.72000 0.08187 0.01472 =
0.04584 0.00086 0.03695 -0.00316
AFIX 23
H23A 2 0.692503 0.752723 0.539835 10.72000 -1.20000
H23B 2 0.744135 0.782819 0.487062 10.72000 -1.20000
AFIX 0
C24 1 0.914914 0.734192 0.532842 10.72000 0.07259 0.02234 =
0.05321 -0.01191 0.03738 -0.01941
AFIX 23
H24A 2 0.945731 0.803027 0.537883 10.72000 -1.20000
H24B 2 0.976038 0.706426 0.507481 10.72000 -1.20000
AFIX 0
C25 1 0.948871 0.678972 0.579752 10.72000 0.03949 0.04300 =
0.04836 -0.02580 0.02099 -0.02167
AFIX 23
H25A 2 1.050746 0.693768 0.591736 10.72000 -1.20000
H25B 2 0.881819 0.701382 0.604693 10.72000 -1.20000
AFIX 0
N23 4 0.932519 0.571657 0.573115 10.72000 0.02626 0.03898 =
0.02777 -0.01600 0.01123 -0.00896
AFIX 13
H23 2 1.002006 0.549972 0.548257 10.72000 -1.20000
AFIX 0
C26 1 0.961487 0.513040 0.617731 10.72000 0.02023 0.05259 =
0.03082 -0.01873 -0.00135 0.00413
AFIX 23
H26A 2 0.895488 0.533773 0.643320 10.72000 -1.20000
H26B 2 1.064424 0.522148 0.630200 10.72000 -1.20000
AFIX 0
C27 1 0.933773 0.405741 0.604464 10.72000 0.03742 0.04318 =
0.02300 0.00043 -0.00328 0.01673
AFIX 23
H27A 2 1.007688 0.383842 0.581641 10.72000 -1.20000
H27B 2 0.945047 0.365141 0.634235 10.72000 -1.20000
AFIX 0
N24 4 0.784352 0.391658 0.581609 10.72000 0.02555 0.02248 =
0.01868 0.00350 0.00519 0.00711
AFIX 13
H24 2 0.717309 0.379446 0.608649 10.72000 -1.20000
AFIX 0
C28 1 0.776354 0.303889 0.549812 10.72000 0.03921 0.01487 =
0.03248 0.00147 0.01113 0.00685
AFIX 23
H28A 2 0.802659 0.245452 0.569649 10.72000 -1.20000
H28B 2 0.849563 0.310389 0.524609 10.72000 -1.20000
AFIX 0
C29 1 0.625856 0.288663 0.525056 10.72000 0.03325 0.01307 =
0.03924 -0.00701 0.01237 -0.00383
AFIX 23
H29A 2 0.551004 0.295581 0.549695 10.72000 -1.20000
H29B 2 0.619845 0.220914 0.512415 10.72000 -1.20000
AFIX 0
C30 1 0.588256 0.358806 0.483338 10.72000 0.03359 0.02614 =
0.02698 -0.01118 0.00200 -0.00073
AFIX 23
H30A 2 0.670171 0.359623 0.461029 10.72000 -1.20000
H30B 2 0.499541 0.334780 0.464766 10.72000 -1.20000
AFIX 0
SAME 0.02 0.04 N21 C21 C22 N22 C23 C24 C25 N23 C26 C27 N24 C28 C29 C30
PART 2
N21' 4 0.587885 0.563016 0.485724 10.28000 0.02357 0.01932 =
0.01623 -0.00129 0.00511 0.00007
AFIX 13
H21' 2 0.490707 0.582483 0.498030 10.28000 -1.20000
AFIX 0
C21' 1 0.644352 0.652403 0.463154 10.28000 0.01971 0.02552 =
0.02613 0.01449 0.00025 -0.00132
AFIX 23
H21C 2 0.561363 0.689060 0.447274 10.28000 -1.20000
H21D 2 0.712228 0.633953 0.437698 10.28000 -1.20000
AFIX 0
C22' 1 0.723519 0.716904 0.499906 10.28000 0.03214 0.01530 =
0.02745 0.00994 0.01485 -0.00227
AFIX 23
H22C 2 0.765621 0.773990 0.483403 10.28000 -1.20000
H22D 2 0.653969 0.741190 0.523647 10.28000 -1.20000
AFIX 0
N22' 4 0.838988 0.661815 0.524778 10.28000 0.02441 0.01925 =
0.02345 -0.00006 0.01305 -0.00023
AFIX 13
H22' 2 0.909830 0.640864 0.500195 10.28000 -1.20000
AFIX 0
C23' 1 0.922152 0.718229 0.563689 10.28000 0.04049 0.02160 =
0.02718 -0.00645 0.01175 -0.01414
AFIX 23
H23C 2 0.853360 0.741764 0.587848 10.28000 -1.20000
H23D 2 0.968408 0.776008 0.549096 10.28000 -1.20000
AFIX 0
C24' 1 1.040302 0.655149 0.589153 10.28000 0.02442 0.04898 =
0.03097 -0.01697 -0.00134 0.00013
AFIX 23
H24C 2 1.097257 0.697123 0.612596 10.28000 -1.20000
H24D 2 1.108414 0.633556 0.564360 10.28000 -1.20000
AFIX 0
C25' 1 0.991572 0.564837 0.616429 10.28000 0.00943 0.05654 =
0.02469 -0.00639 -0.00700 -0.00147
AFIX 23
H25C 2 1.076472 0.537189 0.635690 10.28000 -1.20000
H25D 2 0.915841 0.583501 0.639277 10.28000 -1.20000
AFIX 0
N23' 4 0.932456 0.491899 0.582918 10.28000 0.01192 0.04025 =
0.01606 0.00549 0.00139 0.00727
AFIX 13
H23' 2 1.003186 0.481096 0.556799 10.28000 -1.20000
AFIX 0
C26' 1 0.899744 0.394762 0.606609 10.28000 0.03724 0.04679 =
0.01791 0.01012 0.01207 0.01764
AFIX 23
H26C 2 0.992822 0.362183 0.617392 10.28000 -1.20000
H26D 2 0.841507 0.405653 0.635555 10.28000 -1.20000
AFIX 0
C27' 1 0.814529 0.330467 0.570348 10.28000 0.02761 0.01649 =
0.04391 0.01061 0.01036 0.01614
AFIX 23
H27C 2 0.880332 0.309603 0.544727 10.28000 -1.20000
H27D 2 0.781429 0.271038 0.587193 10.28000 -1.20000
AFIX 0
N24' 4 0.686274 0.380309 0.547463 10.28000 0.02499 0.01548 =
0.01993 0.00180 0.00773 0.00466
AFIX 13
H24' 2 0.603400 0.367618 0.569099 10.28000 -1.20000
AFIX 0
C28' 1 0.641213 0.335954 0.499465 10.28000 0.03233 0.01019 =
0.02862 -0.00962 0.00276 0.00311
AFIX 23
H28C 2 0.613780 0.266763 0.504469 10.28000 -1.20000
H28D 2 0.725945 0.337019 0.478318 10.28000 -1.20000
AFIX 0
C29' 1 0.511400 0.389457 0.473541 10.28000 0.02776 0.02943 =
0.01918 -0.00335 0.00420 -0.00649
AFIX 23
H29C 2 0.466844 0.346148 0.447986 10.28000 -1.20000
H29D 2 0.435954 0.402462 0.497390 10.28000 -1.20000
AFIX 0
C30' 1 0.553650 0.485339 0.450363 10.28000 0.03140 0.02595 =
0.01660 -0.00336 0.00014 -0.00468
AFIX 23
H30C 2 0.640324 0.474287 0.430772 10.28000 -1.20000
H30D 2 0.471730 0.507193 0.427927 10.28000 -1.20000
AFIX 0
PART 0
ZN31 8 0.485904 0.286082 0.735743 11.00000 0.01959 0.01265 =
0.01706 0.00103 0.00198 -0.00204
N31 4 0.317278 0.235067 0.686504 11.00000 0.02477 0.01417 =
0.01867 0.00199 0.00192 -0.00260
AFIX 13
H31 2 0.318186 0.280393 0.657976 11.00000 -1.20000
AFIX 0
C31 1 0.362593 0.138954 0.667691 11.00000 0.03359 0.01517 =
0.01850 0.00040 -0.00073 -0.00281
AFIX 23
H31A 2 0.316631 0.128309 0.634709 11.00000 -1.20000
H31B 2 0.329365 0.086252 0.689234 11.00000 -1.20000
AFIX 0
C32 1 0.530378 0.135932 0.665635 11.00000 0.03474 0.01679 =
0.01664 0.00079 0.00546 0.00209
AFIX 23
H32A 2 0.562309 0.071332 0.653822 11.00000 -1.20000
H32B 2 0.564176 0.186896 0.643205 11.00000 -1.20000
AFIX 0
N32 4 0.592362 0.153671 0.715501 11.00000 0.02452 0.01626 =
0.01675 0.00262 0.00404 0.00006
AFIX 13
H32 2 0.559852 0.099744 0.737038 11.00000 -1.20000
AFIX 0
C33 1 0.754772 0.158852 0.719384 11.00000 0.02160 0.02351 =
0.02861 0.00592 0.00828 0.00313
AFIX 23
H33A 2 0.788264 0.213519 0.699105 11.00000 -1.20000
H33B 2 0.796139 0.097485 0.706758 11.00000 -1.20000
AFIX 0
C34 1 0.811453 0.174056 0.771877 11.00000 0.02184 0.02298 =
0.02901 0.00923 0.00305 0.00198
AFIX 23
H34A 2 0.919735 0.167183 0.773190 11.00000 -1.20000
H34B 2 0.772201 0.120807 0.791864 11.00000 -1.20000
AFIX 0
C35 1 0.774069 0.271329 0.795419 11.00000 0.01972 0.02402 =
0.02802 0.00685 -0.00362 -0.00407
AFIX 23
H35A 2 0.828208 0.276746 0.827451 11.00000 -1.20000
H35B 2 0.806142 0.325651 0.774654 11.00000 -1.20000
AFIX 0
N33 4 0.614810 0.280272 0.802139 11.00000 0.02243 0.01534 =
0.02152 0.00130 -0.00045 -0.00344
AFIX 13
H33 2 0.582528 0.222678 0.821298 11.00000 -1.20000
AFIX 0
C36 1 0.573788 0.370575 0.827803 11.00000 0.03448 0.01798 =
0.02165 -0.00345 -0.00105 -0.00348
AFIX 23
H36A 2 0.608745 0.428847 0.810427 11.00000 -1.20000
H36B 2 0.618666 0.370949 0.861363 11.00000 -1.20000
AFIX 0
C37 1 0.406983 0.371935 0.828941 11.00000 0.03494 0.01702 =
0.01740 -0.00020 0.00451 0.00028
AFIX 23
H37A 2 0.373145 0.314560 0.847261 11.00000 -1.20000
H37B 2 0.374945 0.431815 0.845639 11.00000 -1.20000
AFIX 0
N34 4 0.341460 0.369565 0.778397 11.00000 0.02308 0.01387 =
0.01845 0.00193 0.00440 -0.00054
AFIX 13
H34 2 0.347013 0.438194 0.766064 11.00000 -1.20000
AFIX 0
C38 1 0.182558 0.344659 0.776939 11.00000 0.02476 0.02221 =
0.02723 0.00375 0.00847 -0.00011
AFIX 23
H38A 2 0.128124 0.397601 0.792713 11.00000 -1.20000
H38B 2 0.168574 0.283730 0.795594 11.00000 -1.20000
AFIX 0
C39 1 0.119775 0.330791 0.724749 11.00000 0.01955 0.02141 =
0.02943 0.00707 0.00198 -0.00127
AFIX 23
H39A 2 0.153892 0.385396 0.704552 11.00000 -1.20000
H39B 2 0.011282 0.334617 0.724739 11.00000 -1.20000
AFIX 0
C40 1 0.162274 0.234102 0.701101 11.00000 0.02237 0.01825 =
0.02625 0.00534 -0.00183 -0.00671
AFIX 23
H40A 2 0.148970 0.179924 0.724353 11.00000 -1.20000
H40B 2 0.096224 0.222071 0.672005 11.00000 -1.20000
AFIX 0
PART 1
CL1 3 0.979132 0.487929 0.420483 10.80000 0.03242 0.02556 =
0.02556 -0.00426 0.00253 0.00352
O1 5 0.943850 0.462135 0.470231 10.80000 0.06338 0.03974 =
0.02413 -0.00189 0.00781 0.00545
O2 5 1.136829 0.490361 0.419349 10.80000 0.03570 0.06846 =
0.04934 -0.00907 0.00998 0.00752
O3 5 0.921198 0.584620 0.409839 10.80000 0.07344 0.03917 =
0.05065 0.01746 0.02764 0.02426
O4 5 0.917372 0.417541 0.388421 10.80000 0.06976 0.05546 =
0.03593 -0.01760 -0.01656 -0.00856
SAME 0.02 0.04 Cl1 O1 O2 O3 O4
PART 2
CL11 3 1.022028 0.495366 0.430791 10.20000 0.05314 0.02769 =
0.10366 0.00035 0.04952 0.00134
O11 5 0.948454 0.564283 0.397173 10.20000 0.07466 0.14227 =
0.15679 0.08024 0.08229 0.04361
O12 5 1.099998 0.573500 0.460074 10.20000 0.11732 0.09945 =
0.16327 -0.05096 0.08426 -0.06816
O13 5 1.142441 0.446764 0.414704 10.20000 0.06900 0.08092 =
0.14884 -0.00484 0.06694 0.02447
O14 5 0.928646 0.455891 0.463581 10.20000 0.03393 0.03837 =
0.08255 -0.00084 0.02710 -0.00189
PART 1
CL21 3 -0.069377 -0.001239 0.606007 10.80000 0.04144 0.02387 =
0.03247 0.00292 0.00344 -0.00027
O21 5 -0.203137 -0.038139 0.582626 10.80000 0.05275 0.07747 =
0.04580 0.00133 0.00651 -0.02074
O22 5 -0.073703 -0.028530 0.657182 10.80000 0.08174 0.07240 =
0.04850 0.02961 0.00504 0.02373
O23 5 -0.064030 0.101806 0.604343 10.80000 0.10899 0.02200 =
0.06630 0.00743 -0.00317 0.00107
O24 5 0.056263 -0.042446 0.586218 10.80000 0.06494 0.05311 =
0.11108 -0.01363 0.04467 -0.00407
SAME 0.02 0.04 Cl21 O21 O22 O23 O24
PART 2
CL31 3 -0.063590 -0.000998 0.586432 10.20000 0.05663 0.03026 =
0.05881 -0.00706 0.03800 -0.01430
O31 5 -0.025164 -0.027561 0.542010 10.20000 0.10688 0.02824 =
0.04616 0.00323 0.03345 -0.02283
O32 5 -0.067159 -0.085995 0.623025 10.20000 0.20850 0.06098 =
0.04892 0.01291 0.03376 -0.02723
O33 5 0.035513 0.061819 0.614152 10.20000 0.17369 0.13838 =
0.07790 0.01193 -0.02472 -0.10339
O34 5 -0.205163 0.033032 0.592129 10.20000 0.07343 0.21708 =
0.11542 -0.02573 0.01078 0.05217
PART 1
O41 5 1.234556 0.568834 0.516204 10.80000 0.09479 0.03264 =
0.03299 0.00992 -0.00733 -0.01504
AFIX 3
H41A 2 1.231686 0.522134 0.534874 10.80000 -1.50000
H41B 2 1.284936 0.549954 0.494184 10.80000 -1.50000
AFIX 0
O42 5 -0.237210 0.039578 0.483501 10.80000 0.04513 0.06672 =
0.02954 -0.01049 0.00821 -0.02483
AFIX 3
H42A 2 -0.211820 -0.017802 0.481961 10.80000 -1.50000
H42B 2 -0.260790 0.056688 0.510502 10.80000 -1.50000
AFIX 0
HKLF 4
REM hl2682_b.res in Pc
REM R1 = 0.0227 for 23520 Fo > 4sig(Fo) and 0.0238 for all 24308 data
REM 956 parameters refined using 314 restraints
END
WGHT 0.0348 1.8200
REM Instructions for potential hydrogen bonds
HTAB N1 S4
HTAB N2 S11_$1
HTAB N2 S13_$1
HTAB C3 S1
HTAB C5 O4
HTAB N3 S13_$1
HTAB C7 O13_$2
HTAB N4 S2
HTAB C8 S13_$1
HTAB C9 S4
HTAB C10 O22_$3
HTAB N11 O31
HTAB N11 O42
HTAB C12 S3_$2
HTAB N12 S4
HTAB C14 O12_$4
HTAB C15 O41_$4
HTAB N13 S3
HTAB N14 O24
HTAB N14 Cl31
HTAB N14 O31
HTAB N14 O33
HTAB C18 S2
HTAB C18 S14
HTAB C19 S14
HTAB N21 S14
HTAB N21 O41_$2
HTAB N22 Cl1
HTAB N22 O1
HTAB N22 O3
HTAB C23 S11
HTAB C23 S3_$5
HTAB C25 S11
HTAB N23 O1
HTAB N23 O41
HTAB C27 S14_$6
HTAB N24 S12
HTAB C28 O23_$6
HTAB C29 S14
HTAB C21' S3_$5
HTAB C21' O11
HTAB C22' S3_$5
HTAB C22' S11
HTAB N22' Cl11
HTAB N22' O12
EQIV $8 x+1, y+1, z
HTAB C23' O32_$8
HTAB C25' S13_$6
HTAB N23' O14
HTAB C26' S12
HTAB N24' S14
HTAB C28' O14
HTAB C29' S14
HTAB N31 S14
HTAB N32 S4_$7
HTAB C33 S12
HTAB C33 O22_$6
HTAB C35 S12
HTAB N33 S3_$7
HTAB N34 S13
HTAB C40 S4_$7
HTAB O41 S14_$6
HTAB O41 O2
HTAB O42 O21
REM Highest difference peak 2.160, deepest hole -0.584, 1-sigma level 0.088
Q1 1 0.4548 0.2784 0.2391 11.00000 0.05 2.16
Q2 1 0.4566 0.2233 0.7652 11.00000 0.05 2.11
Q3 1 0.4252 -0.0109 0.3487 11.00000 0.05 1.72
Q4 1 0.3226 0.1029 0.3974 11.00000 0.05 1.57
Q5 1 0.5125 0.4969 0.6535 11.00000 0.05 1.57
Q6 1 0.1760 0.0255 0.4653 11.00000 0.05 1.15
Q7 1 0.6193 0.4322 0.7133 11.00000 0.05 0.84
Q8 1 0.7523 0.5071 0.5652 11.00000 0.05 0.73
Q9 1 0.7588 0.4774 0.5433 11.00000 0.05 0.72
Q10 1 0.2734 0.0109 0.4573 11.00000 0.05 0.70
Q11 1 0.1936 0.0136 0.4375 11.00000 0.05 0.67
Q12 1 0.6743 0.5068 0.5455 11.00000 0.05 0.63
Q13 1 0.7714 0.5204 0.5382 11.00000 0.05 0.62
Q14 1 0.2059 0.2078 0.5057 11.00000 0.05 0.61
Q15 1 0.0812 0.1550 0.4785 11.00000 0.05 0.61
Q16 1 0.6248 0.3977 0.6060 11.00000 0.05 0.58
Q17 1 0.5409 0.6107 0.5910 11.00000 0.05 0.57
Q18 1 -0.0012 -0.0245 0.4212 11.00000 0.05 0.56
Q19 1 0.0287 -0.0154 0.6158 11.00000 0.05 0.53
Q20 1 0.3516 0.0576 0.5197 11.00000 0.05 0.50
Q21 1 0.4821 0.3615 0.3381 11.00000 0.05 0.50
Q22 1 0.0036 0.0123 0.6119 11.00000 0.05 0.49
Q23 1 -0.1142 0.1469 0.4146 11.00000 0.05 0.48
;
_shelx_res_checksum 69131
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Sb Sb1 0.48949(2) -0.00451(2) 0.35226(2) 0.01278(3) Uani d 1 . .
S S1 0.64411(8) 0.08789(5) 0.30469(3) 0.01815(12) Uani d 1 . .
S S2 0.39294(8) 0.10867(5) 0.40697(2) 0.01748(12) Uani d 1 . .
S S3 0.61087(8) -0.12292(5) 0.39871(3) 0.01883(12) Uani d 1 . .
S S4 0.31484(8) -0.07701(5) 0.29972(3) 0.01926(12) Uani d 1 . .
Zn Zn1 0.49094(3) 0.21190(2) 0.26659(2) 0.01471(6) Uani d 1 . .
N N1 0.3300(3) 0.13456(18) 0.22234(9) 0.0186(4) Uani d 1 . .
H H1 0.336318 0.065002 0.233481 0.022 Uiso calc 1 . .
C C1 0.3798(4) 0.1343(2) 0.17181(11) 0.0219(6) Uani d 1 . .
H H1A 0.340248 0.192494 0.154180 0.026 Uiso calc 1 . .
H H1B 0.341949 0.075270 0.154527 0.026 Uiso calc 1 . .
C C2 0.5474(4) 0.1354(2) 0.17217(11) 0.0222(6) Uani d 1 . .
H H2A 0.587943 0.074994 0.187533 0.027 Uiso calc 1 . .
H H2B 0.580474 0.139093 0.138473 0.027 Uiso calc 1 . .
N N2 0.5981(3) 0.22173(17) 0.20017(9) 0.0177(4) Uani d 1 . .
H H2 0.560807 0.281365 0.182492 0.021 Uiso calc 1 . .
C C3 0.7598(3) 0.2295(2) 0.20650(11) 0.0203(5) Uani d 1 . .
H H3A 0.803114 0.225123 0.174283 0.024 Uiso calc 1 . .
H H3B 0.797998 0.174231 0.226636 0.024 Uiso calc 1 . .
C C4 0.8062(3) 0.3256(2) 0.23085(11) 0.0216(5) Uani d 1 . .
H H4A 0.760125 0.379903 0.211775 0.026 Uiso calc 1 . .
H H4B 0.913962 0.332392 0.229069 0.026 Uiso calc 1 . .
C C5 0.7678(3) 0.3378(2) 0.28401(11) 0.0201(5) Uani d 1 . .
H H5A 0.808934 0.282277 0.303354 0.024 Uiso calc 1 . .
H H5B 0.813173 0.398696 0.297215 0.024 Uiso calc 1 . .
N N3 0.6070(3) 0.34206(18) 0.28886(8) 0.0170(4) Uani d 1 . .
H H3 0.567494 0.397397 0.268344 0.020 Uiso calc 1 . .
C C6 0.5625(4) 0.3578(2) 0.33895(10) 0.0200(5) Uani d 1 . .
H H6A 0.600329 0.421381 0.351418 0.024 Uiso calc 1 . .
H H6B 0.602719 0.305329 0.360576 0.024 Uiso calc 1 . .
C C7 0.3952(4) 0.3568(2) 0.33779(11) 0.0210(6) Uani d 1 . .
H H7A 0.361538 0.363831 0.371282 0.025 Uiso calc 1 . .
H H7B 0.356063 0.412553 0.318159 0.025 Uiso calc 1 . .
N N4 0.3391(3) 0.26367(17) 0.31631(9) 0.0174(4) Uani d 1 . .
H H4 0.345431 0.215790 0.343828 0.021 Uiso calc 1 . .
C C8 0.1801(3) 0.2687(2) 0.30146(11) 0.0217(5) Uani d 1 . .
H H8A 0.162617 0.324287 0.278811 0.026 Uiso calc 1 . .
H H8B 0.122903 0.280543 0.330562 0.026 Uiso calc 1 . .
C C9 0.1272(3) 0.1744(2) 0.27670(12) 0.0232(6) Uani d 1 . .
H H9A 0.018615 0.172132 0.276787 0.028 Uiso calc 1 . .
H H9B 0.165711 0.118292 0.296214 0.028 Uiso calc 1 . .
C C10 0.1727(3) 0.1619(3) 0.22442(12) 0.0246(6) Uani d 1 . .
H H10A 0.111148 0.110624 0.208184 0.030 Uiso calc 1 . .
H H10B 0.154970 0.223905 0.206459 0.030 Uiso calc 1 . .
Zn Zn11 0.22128(4) 0.01830(3) 0.45074(2) 0.01828(6) Uani d 1 . .
N N11 0.0381(3) 0.1123(2) 0.44475(11) 0.0282(5) Uani d 1 . .
H H11 -0.039249 0.087372 0.466100 0.034 Uiso calc 1 . .
C C11 -0.0142(4) 0.1011(4) 0.39304(15) 0.0397(9) Uani d 1 . .
H H11A 0.057343 0.130945 0.371561 0.048 Uiso calc 1 . .
H H11B -0.109648 0.134859 0.387364 0.048 Uiso calc 1 . .
C C12 -0.0317(5) -0.0072(4) 0.3813(2) 0.0496(13) Uani d 1 . .
H H12A -0.117986 -0.033123 0.397511 0.060 Uiso calc 1 . .
H H12B -0.050147 -0.015229 0.345678 0.060 Uiso calc 1 . .
N N12 0.0994(4) -0.0640(2) 0.39710(12) 0.0355(7) Uani d 1 . .
H H12 0.161917 -0.066223 0.368267 0.043 Uiso calc 1 . .
C C13 0.0662(6) -0.1670(4) 0.4083(2) 0.0602(16) Uani d 1 . .
H H13A 0.023630 -0.198838 0.378436 0.072 Uiso calc 1 . .
H H13B -0.008748 -0.168835 0.433069 0.072 Uiso calc 1 . .
C C14 0.1990(6) -0.2247(3) 0.4268(2) 0.0568(15) Uani d 1 . .
H H14A 0.279811 -0.213645 0.404692 0.068 Uiso calc 1 . .
H H14B 0.174375 -0.295170 0.425661 0.068 Uiso calc 1 . .
C C15 0.2529(6) -0.1983(3) 0.4784(2) 0.0553(14) Uani d 1 . .
H H15A 0.167496 -0.192075 0.499067 0.066 Uiso calc 1 . .
H H15B 0.316065 -0.251708 0.491926 0.066 Uiso calc 1 . .
N N13 0.3367(4) -0.1060(2) 0.48003(11) 0.0339(7) Uani d 1 . .
H H13 0.423441 -0.116132 0.459756 0.041 Uiso calc 1 . .
C C16 0.3963(5) -0.0824(3) 0.53088(13) 0.0419(10) Uani d 1 . .
H H16A 0.328096 -0.106903 0.554986 0.050 Uiso calc 1 . .
H H16B 0.492550 -0.114870 0.537123 0.050 Uiso calc 1 . .
C C17 0.4139(5) 0.0265(4) 0.53614(13) 0.0369(9) Uani d 1 . .
H H17A 0.443925 0.043150 0.570254 0.044 Uiso calc 1 . .
H H17B 0.490822 0.050143 0.514852 0.044 Uiso calc 1 . .
N N14 0.2726(3) 0.0731(2) 0.52227(10) 0.0274(5) Uani d 1 . .
H H14 0.196565 0.050094 0.544620 0.033 Uiso calc 1 . .
C C18 0.2776(4) 0.1806(3) 0.52279(13) 0.0301(7) Uani d 1 . .
H H18A 0.348261 0.203340 0.499049 0.036 Uiso calc 1 . .
H H18B 0.313328 0.203111 0.555514 0.036 Uiso calc 1 . .
C C19 0.1289(4) 0.2259(2) 0.51035(13) 0.0317(7) Uani d 1 . .
H H19A 0.134568 0.296525 0.518180 0.038 Uiso calc 1 . .
H H19B 0.056638 0.196318 0.531667 0.038 Uiso calc 1 . .
C C20 0.0706(4) 0.2150(2) 0.45749(14) 0.0303(7) Uani d 1 . .
H H20A -0.019921 0.254449 0.452345 0.036 Uiso calc 1 . .
H H20B 0.144527 0.240725 0.435606 0.036 Uiso calc 1 . .
Sb Sb11 0.45265(2) 0.50033(2) 0.65050(2) 0.01381(4) Uani d 1 . .
S S11 0.58221(8) 0.61580(5) 0.60663(2) 0.01812(12) Uani d 1 . .
S S12 0.62781(8) 0.40364(5) 0.69441(3) 0.02223(13) Uani d 1 . .
S S13 0.31876(8) 0.58313(5) 0.70617(2) 0.01719(12) Uani d 1 . .
S S14 0.32052(9) 0.40053(5) 0.59646(3) 0.02177(13) Uani d 1 . .
Zn Zn21 0.72146(4) 0.52864(2) 0.54987(2) 0.01663(6) Uani d 1 . .
N N21 0.5613(4) 0.4593(3) 0.50014(13) 0.0243(7) Uani d 0.72 A 1
H H21 0.468063 0.456420 0.517748 0.029 Uiso calc 0.72 A 1
C C21 0.5320(8) 0.5260(5) 0.45876(19) 0.0357(13) Uani d 0.72 A 1
H H21A 0.428346 0.518976 0.446648 0.043 Uiso calc 0.72 A 1
H H21B 0.595477 0.508149 0.431968 0.043 Uiso calc 0.72 A 1
C C22 0.5609(7) 0.6309(4) 0.47346(17) 0.0365(12) Uani d 0.72 A 1
H H22A 0.549114 0.674327 0.444716 0.044 Uiso calc 0.72 A 1
H H22B 0.490856 0.651855 0.497772 0.044 Uiso calc 0.72 A 1
N N22 0.7124(5) 0.6360(3) 0.49444(14) 0.0324(9) Uani d 0.72 A 1
H H22 0.780914 0.616550 0.468866 0.039 Uiso calc 0.72 A 1
C C23 0.7569(11) 0.7339(5) 0.5135(3) 0.0463(19) Uani d 0.72 A 1
H H23A 0.692503 0.752723 0.539835 0.056 Uiso calc 0.72 A 1
H H23B 0.744135 0.782819 0.487062 0.056 Uiso calc 0.72 A 1
C C24 0.9149(8) 0.7342(4) 0.5328(3) 0.0482(15) Uani d 0.72 A 1
H H24A 0.945731 0.803027 0.537883 0.058 Uiso calc 0.72 A 1
H H24B 0.976038 0.706426 0.507481 0.058 Uiso calc 0.72 A 1
C C25 0.9489(8) 0.6790(5) 0.5798(3) 0.0430(14) Uani d 0.72 A 1
H H25A 1.050746 0.693768 0.591736 0.052 Uiso calc 0.72 A 1
H H25B 0.881819 0.701382 0.604693 0.052 Uiso calc 0.72 A 1
N N23 0.9325(4) 0.5717(3) 0.57311(15) 0.0307(8) Uani d 0.72 A 1
H H23 1.002006 0.549972 0.548257 0.037 Uiso calc 0.72 A 1
C C26 0.9615(6) 0.5130(5) 0.6177(2) 0.0346(12) Uani d 0.72 A 1
H H26A 0.895488 0.533773 0.643320 0.042 Uiso calc 0.72 A 1
H H26B 1.064424 0.522148 0.630200 0.042 Uiso calc 0.72 A 1
C C27 0.9338(12) 0.4057(8) 0.6045(4) 0.035(2) Uani d 0.72 A 1
H H27A 1.007688 0.383842 0.581641 0.042 Uiso calc 0.72 A 1
H H27B 0.945047 0.365141 0.634235 0.042 Uiso calc 0.72 A 1
N N24 0.7844(4) 0.3917(3) 0.58161(12) 0.0221(6) Uani d 0.72 A 1
H H24 0.717309 0.379446 0.608649 0.027 Uiso calc 0.72 A 1
C C28 0.7764(6) 0.3039(3) 0.5498(2) 0.0285(9) Uani d 0.72 A 1
H H28A 0.802659 0.245452 0.569649 0.034 Uiso calc 0.72 A 1
H H28B 0.849563 0.310389 0.524609 0.034 Uiso calc 0.72 A 1
C C29 0.6259(5) 0.2887(3) 0.52506(19) 0.0282(9) Uani d 0.72 A 1
H H29A 0.551004 0.295581 0.549695 0.034 Uiso calc 0.72 A 1
H H29B 0.619845 0.220914 0.512415 0.034 Uiso calc 0.72 A 1
C C30 0.5883(6) 0.3588(4) 0.48334(19) 0.0289(9) Uani d 0.72 A 1
H H30A 0.670171 0.359623 0.461029 0.035 Uiso calc 0.72 A 1
H H30B 0.499541 0.334780 0.464766 0.035 Uiso calc 0.72 A 1
N N21' 0.5879(10) 0.5630(6) 0.4857(3) 0.0196(15) Uani d 0.28 A 2
H H21' 0.490707 0.582483 0.498030 0.023 Uiso calc 0.28 A 2
C C21' 0.6444(12) 0.6524(8) 0.4632(4) 0.0238(19) Uani d 0.28 A 2
H H21C 0.561363 0.689060 0.447274 0.029 Uiso calc 0.28 A 2
H H21D 0.712228 0.633953 0.437698 0.029 Uiso calc 0.28 A 2
C C22' 0.7235(17) 0.7169(11) 0.4999(6) 0.025(3) Uani d 0.28 A 2
H H22C 0.765621 0.773990 0.483403 0.029 Uiso calc 0.28 A 2
H H22D 0.653969 0.741190 0.523647 0.029 Uiso calc 0.28 A 2
N N22' 0.8390(9) 0.6618(6) 0.5248(3) 0.0220(16) Uani d 0.28 A 2
H H22' 0.909830 0.640864 0.500195 0.026 Uiso calc 0.28 A 2
C C23' 0.9222(16) 0.7182(10) 0.5637(5) 0.029(2) Uani d 0.28 A 2
H H23C 0.853360 0.741764 0.587848 0.035 Uiso calc 0.28 A 2
H H23D 0.968408 0.776008 0.549096 0.035 Uiso calc 0.28 A 2
C C24' 1.0403(14) 0.6551(10) 0.5892(5) 0.035(2) Uani d 0.28 A 2
H H24C 1.097257 0.697123 0.612596 0.042 Uiso calc 0.28 A 2
H H24D 1.108414 0.633556 0.564360 0.042 Uiso calc 0.28 A 2
C C25' 0.9916(12) 0.5648(11) 0.6164(4) 0.030(2) Uani d 0.28 A 2
H H25C 1.076472 0.537189 0.635690 0.037 Uiso calc 0.28 A 2
H H25D 0.915841 0.583501 0.639277 0.037 Uiso calc 0.28 A 2
N N23' 0.9325(9) 0.4919(7) 0.5829(3) 0.0227(17) Uani d 0.28 A 2
H H23' 1.003186 0.481096 0.556799 0.027 Uiso calc 0.28 A 2
C C26' 0.900(3) 0.395(2) 0.6066(10) 0.034(4) Uani d 0.28 A 2
H H26C 0.992822 0.362183 0.617392 0.040 Uiso calc 0.28 A 2
H H26D 0.841507 0.405653 0.635555 0.040 Uiso calc 0.28 A 2
C C27' 0.8145(13) 0.3305(9) 0.5703(5) 0.029(2) Uani d 0.28 A 2
H H27C 0.880332 0.309603 0.544727 0.035 Uiso calc 0.28 A 2
H H27D 0.781429 0.271038 0.587193 0.035 Uiso calc 0.28 A 2
N N24' 0.6863(9) 0.3803(6) 0.5475(3) 0.0199(15) Uani d 0.28 A 2
H H24' 0.603400 0.367618 0.569099 0.024 Uiso calc 0.28 A 2
C C28' 0.6412(14) 0.3360(8) 0.4995(4) 0.024(2) Uani d 0.28 A 2
H H28C 0.613780 0.266763 0.504469 0.028 Uiso calc 0.28 A 2
H H28D 0.725945 0.337019 0.478318 0.028 Uiso calc 0.28 A 2
C C29' 0.5114(13) 0.3895(9) 0.4735(4) 0.025(2) Uani d 0.28 A 2
H H29C 0.466844 0.346148 0.447986 0.030 Uiso calc 0.28 A 2
H H29D 0.435954 0.402462 0.497390 0.030 Uiso calc 0.28 A 2
C C30' 0.5536(15) 0.4853(9) 0.4504(4) 0.025(2) Uani d 0.28 A 2
H H30C 0.640324 0.474287 0.430772 0.030 Uiso calc 0.28 A 2
H H30D 0.471730 0.507193 0.427927 0.030 Uiso calc 0.28 A 2
Zn Zn31 0.48590(4) 0.28608(2) 0.73574(2) 0.01639(6) Uani d 1 . .
N N31 0.3173(3) 0.23507(18) 0.68650(9) 0.0192(4) Uani d 1 . .
H H31 0.318186 0.280393 0.657976 0.023 Uiso calc 1 . .
C C31 0.3626(4) 0.1390(2) 0.66769(12) 0.0225(6) Uani d 1 . .
H H31A 0.316631 0.128309 0.634709 0.027 Uiso calc 1 . .
H H31B 0.329365 0.086252 0.689234 0.027 Uiso calc 1 . .
C C32 0.5304(4) 0.1359(2) 0.66563(11) 0.0226(6) Uani d 1 . .
H H32A 0.562309 0.071332 0.653822 0.027 Uiso calc 1 . .
H H32B 0.564176 0.186896 0.643205 0.027 Uiso calc 1 . .
N N32 0.5924(3) 0.15367(18) 0.71550(9) 0.0191(4) Uani d 1 . .
H H32 0.559852 0.099744 0.737038 0.023 Uiso calc 1 . .
C C33 0.7548(3) 0.1589(2) 0.71938(12) 0.0243(6) Uani d 1 . .
H H33A 0.788264 0.213519 0.699105 0.029 Uiso calc 1 . .
H H33B 0.796139 0.097485 0.706758 0.029 Uiso calc 1 . .
C C34 0.8115(4) 0.1741(2) 0.77188(12) 0.0245(6) Uani d 1 . .
H H34A 0.919735 0.167183 0.773190 0.029 Uiso calc 1 . .
H H34B 0.772201 0.120807 0.791864 0.029 Uiso calc 1 . .
C C35 0.7741(3) 0.2713(2) 0.79542(12) 0.0241(6) Uani d 1 . .
H H35A 0.828208 0.276746 0.827451 0.029 Uiso calc 1 . .
H H35B 0.806142 0.325651 0.774654 0.029 Uiso calc 1 . .
N N33 0.6148(3) 0.28027(18) 0.80214(9) 0.0198(4) Uani d 1 . .
H H33 0.582528 0.222678 0.821298 0.024 Uiso calc 1 . .
C C36 0.5738(4) 0.3706(2) 0.82780(12) 0.0248(6) Uani d 1 . .
H H36A 0.608745 0.428847 0.810427 0.030 Uiso calc 1 . .
H H36B 0.618666 0.370949 0.861363 0.030 Uiso calc 1 . .
C C37 0.4070(4) 0.3719(2) 0.82894(11) 0.0230(6) Uani d 1 . .
H H37A 0.373145 0.314560 0.847261 0.028 Uiso calc 1 . .
H H37B 0.374945 0.431815 0.845639 0.028 Uiso calc 1 . .
N N34 0.3415(3) 0.36956(17) 0.77840(9) 0.0184(4) Uani d 1 . .
H H34 0.347013 0.438194 0.766064 0.022 Uiso calc 1 . .
C C38 0.1826(3) 0.3447(2) 0.77694(12) 0.0245(6) Uani d 1 . .
H H38A 0.128124 0.397601 0.792713 0.029 Uiso calc 1 . .
H H38B 0.168574 0.283730 0.795594 0.029 Uiso calc 1 . .
C C39 0.1198(3) 0.3308(2) 0.72475(12) 0.0234(6) Uani d 1 . .
H H39A 0.153892 0.385396 0.704552 0.028 Uiso calc 1 . .
H H39B 0.011282 0.334617 0.724739 0.028 Uiso calc 1 . .
C C40 0.1623(3) 0.2341(2) 0.70110(12) 0.0224(5) Uani d 1 . .
H H40A 0.148970 0.179924 0.724353 0.027 Uiso calc 1 . .
H H40B 0.096224 0.222071 0.672005 0.027 Uiso calc 1 . .
Cl Cl1 0.9791(2) 0.48793(15) 0.42048(6) 0.0278(3) Uani d 0.8 B 1
O O1 0.9439(10) 0.4621(8) 0.4702(2) 0.0422(15) Uani d 0.8 B 1
O O2 1.1368(6) 0.4904(4) 0.4193(2) 0.0509(12) Uani d 0.8 B 1
O O3 0.9212(7) 0.5846(4) 0.40984(18) 0.0536(13) Uani d 0.8 B 1
O O4 0.9174(5) 0.4175(3) 0.38842(15) 0.0544(11) Uani d 0.8 B 1
Cl Cl11 1.0220(11) 0.4954(7) 0.4308(5) 0.060(3) Uani d 0.2 C 2
O O11 0.948(3) 0.564(3) 0.3972(12) 0.122(11) Uani d 0.2 C 2
O O12 1.100(3) 0.574(2) 0.4601(11) 0.124(9) Uani d 0.2 C 2
O O13 1.142(3) 0.447(2) 0.4147(14) 0.097(8) Uani d 0.2 C 2
O O14 0.929(4) 0.456(3) 0.4636(12) 0.051(7) Uani d 0.2 C 2
Cl Cl21 -0.06938(19) -0.00124(11) 0.60601(6) 0.0325(3) Uani d 0.8 D 1
O O21 -0.2031(6) -0.0381(5) 0.58263(18) 0.0585(13) Uani d 0.8 D 1
O O22 -0.0737(6) -0.0285(4) 0.65718(18) 0.0675(14) Uani d 0.8 D 1
O O23 -0.0640(8) 0.1018(3) 0.6043(2) 0.0660(15) Uani d 0.8 D 1
O O24 0.0563(6) -0.0424(4) 0.5862(3) 0.0750(17) Uani d 0.8 D 1
Cl Cl31 -0.0636(10) -0.0010(5) 0.5864(3) 0.047(2) Uani d 0.2 E 2
O O31 -0.025(3) -0.0276(12) 0.5420(6) 0.059(5) Uani d 0.2 E 2
O O32 -0.067(4) -0.0860(16) 0.6230(8) 0.105(10) Uani d 0.2 E 2
O O33 0.036(4) 0.062(3) 0.6142(10) 0.131(14) Uani d 0.2 E 2
O O34 -0.205(3) 0.033(3) 0.5921(13) 0.135(14) Uani d 0.2 E 2
O O41 1.2346(6) 0.5688(3) 0.51620(14) 0.0538(11) Uani d 0.8 F 1
H H41A 1.231686 0.522134 0.534874 0.081 Uiso d 0.8 F 1
H H41B 1.284936 0.549954 0.494184 0.081 Uiso d 0.8 F 1
O O42 -0.2372(4) 0.0396(3) 0.48350(13) 0.0469(10) Uani d 0.8 G 1
H H42A -0.211820 -0.017802 0.481961 0.070 Uiso d 0.8 G 1
H H42B -0.260790 0.056688 0.510502 0.070 Uiso d 0.8 G 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
Sb1 0.01826(7) 0.00984(7) 0.01032(7) 0.00212(5) 0.00135(6) 0.00076(5)
S1 0.0178(3) 0.0173(3) 0.0196(3) 0.0048(2) 0.0041(2) 0.0079(2)
S2 0.0275(3) 0.0110(3) 0.0144(3) 0.0004(2) 0.0057(2) -0.0003(2)
S3 0.0244(3) 0.0135(3) 0.0182(3) 0.0028(2) -0.0022(2) 0.0040(2)
S4 0.0219(3) 0.0176(3) 0.0179(3) 0.0010(2) -0.0022(2) -0.0038(2)
Zn1 0.01847(13) 0.01275(13) 0.01295(12) 0.00237(10) 0.00118(10) -0.00002(10)
N1 0.0250(11) 0.0147(10) 0.0158(10) 0.0012(8) -0.0021(8) 0.0003(8)
C1 0.0326(15) 0.0180(13) 0.0147(12) -0.0001(11) -0.0042(10) -0.0004(10)
C2 0.0352(16) 0.0162(12) 0.0154(12) 0.0021(11) 0.0028(11) -0.0032(10)
N2 0.0244(11) 0.0128(9) 0.0161(9) 0.0029(8) 0.0025(8) 0.0017(8)
C3 0.0220(13) 0.0212(13) 0.0182(12) 0.0051(10) 0.0065(10) 0.0041(10)
C4 0.0201(12) 0.0224(13) 0.0226(12) 0.0013(10) 0.0031(10) 0.0069(11)
C5 0.0208(12) 0.0193(12) 0.0201(12) -0.0009(10) -0.0015(10) 0.0014(10)
N3 0.0212(10) 0.0146(10) 0.0152(9) 0.0014(8) -0.0008(8) -0.0004(8)
C6 0.0311(14) 0.0159(12) 0.0128(11) 0.0004(10) 0.0005(10) -0.0017(9)
C7 0.0317(15) 0.0151(12) 0.0166(12) 0.0054(10) 0.0045(10) -0.0011(10)
N4 0.0204(10) 0.0141(10) 0.0179(10) 0.0050(8) 0.0033(8) 0.0019(8)
C8 0.0203(13) 0.0197(13) 0.0256(13) 0.0076(10) 0.0065(10) 0.0063(11)
C9 0.0169(12) 0.0224(13) 0.0302(14) 0.0028(10) 0.0011(10) 0.0081(11)
C10 0.0205(13) 0.0263(14) 0.0262(14) 0.0004(11) -0.0074(11) 0.0037(12)
Zn11 0.02547(16) 0.01244(12) 0.01717(14) -0.00326(12) 0.00334(12) -0.00120(12)
N11 0.0261(12) 0.0296(14) 0.0294(13) -0.0015(10) 0.0052(10) -0.0042(11)
C11 0.0244(16) 0.058(3) 0.0359(18) -0.0013(16) -0.0059(13) -0.0032(18)
C12 0.031(2) 0.065(3) 0.052(3) -0.0160(19) -0.0003(19) -0.023(2)
N12 0.0320(14) 0.0356(16) 0.0398(16) -0.0160(12) 0.0103(12) -0.0172(13)
C13 0.054(3) 0.045(3) 0.085(4) -0.034(2) 0.037(3) -0.034(3)
C14 0.074(3) 0.0203(16) 0.080(3) -0.0170(18) 0.043(3) -0.019(2)
C15 0.081(3) 0.0159(15) 0.073(3) -0.0015(18) 0.045(3) 0.0103(18)
N13 0.0554(19) 0.0177(12) 0.0303(14) 0.0067(12) 0.0206(13) 0.0048(10)
C16 0.064(3) 0.042(2) 0.0206(15) 0.0260(19) 0.0149(16) 0.0119(15)
C17 0.044(2) 0.049(2) 0.0175(14) 0.0166(18) 0.0005(13) -0.0032(15)
N14 0.0425(15) 0.0224(12) 0.0176(11) 0.0062(11) 0.0043(10) 0.0004(9)
C18 0.0399(18) 0.0243(15) 0.0263(15) 0.0012(13) 0.0026(13) -0.0120(12)
C19 0.0458(19) 0.0201(14) 0.0300(16) 0.0074(13) 0.0093(14) -0.0047(12)
C20 0.0348(17) 0.0219(14) 0.0352(17) 0.0071(12) 0.0104(13) 0.0032(13)
Sb11 0.02072(8) 0.00981(7) 0.01124(7) -0.00171(5) 0.00407(6) 0.00001(5)
S11 0.0307(3) 0.0108(3) 0.0136(3) -0.0038(2) 0.0085(2) -0.0006(2)
S12 0.0189(3) 0.0186(3) 0.0294(3) -0.0020(2) 0.0029(2) 0.0104(3)
S13 0.0217(3) 0.0155(3) 0.0148(3) -0.0025(2) 0.0045(2) -0.0039(2)
S14 0.0350(4) 0.0149(3) 0.0156(3) -0.0073(3) 0.0039(2) -0.0043(2)
Zn21 0.02385(15) 0.01317(14) 0.01295(13) 0.00130(12) 0.00185(11) -0.00026(11)
N21 0.0318(18) 0.0231(16) 0.0174(14) 0.0042(13) -0.0040(13) -0.0040(13)
C21 0.057(4) 0.034(3) 0.015(2) 0.013(3) -0.003(2) 0.001(2)
C22 0.065(4) 0.026(2) 0.0192(19) 0.018(2) 0.005(2) 0.0080(17)
N22 0.057(3) 0.0171(16) 0.0250(18) 0.0042(16) 0.0217(17) 0.0026(13)
C23 0.082(6) 0.015(2) 0.046(5) -0.003(3) 0.037(4) 0.001(3)
C24 0.073(4) 0.022(2) 0.053(4) -0.019(2) 0.037(3) -0.012(2)
C25 0.039(3) 0.043(3) 0.048(4) -0.022(3) 0.021(3) -0.026(3)
N23 0.0263(18) 0.039(2) 0.0278(18) -0.0090(16) 0.0112(14) -0.0160(16)
C26 0.020(2) 0.053(3) 0.031(3) 0.004(2) -0.0014(18) -0.019(2)
C27 0.037(5) 0.043(4) 0.023(3) 0.017(3) -0.003(3) 0.000(3)
N24 0.0255(16) 0.0225(17) 0.0187(14) 0.0071(13) 0.0052(12) 0.0035(12)
C28 0.039(3) 0.0149(19) 0.032(2) 0.0069(17) 0.011(2) 0.0015(17)
C29 0.033(2) 0.0131(17) 0.039(2) -0.0038(15) 0.0124(18) -0.0070(16)
C30 0.034(3) 0.026(2) 0.027(2) -0.001(2) 0.0020(19) -0.0112(18)
N21' 0.024(4) 0.019(4) 0.016(4) 0.000(3) 0.005(3) -0.001(3)
C21' 0.020(4) 0.026(5) 0.026(5) -0.001(4) 0.000(4) 0.014(4)
C22' 0.032(6) 0.015(6) 0.027(7) -0.002(4) 0.015(4) 0.010(5)
N22' 0.024(4) 0.019(4) 0.023(4) 0.000(3) 0.013(3) 0.000(3)
C23' 0.040(7) 0.022(6) 0.027(6) -0.014(5) 0.012(4) -0.006(4)
C24' 0.024(5) 0.049(7) 0.031(6) 0.000(5) -0.001(4) -0.017(5)
C25' 0.009(4) 0.057(7) 0.025(5) -0.001(5) -0.007(4) -0.006(5)
N23' 0.012(3) 0.040(5) 0.016(4) 0.007(3) 0.001(3) 0.005(3)
C26' 0.037(12) 0.047(8) 0.018(6) 0.018(6) 0.012(6) 0.010(5)
C27' 0.028(5) 0.016(5) 0.044(7) 0.016(4) 0.010(5) 0.011(5)
N24' 0.025(4) 0.015(3) 0.020(3) 0.005(3) 0.008(3) 0.002(3)
C28' 0.032(6) 0.010(4) 0.029(5) 0.003(4) 0.003(4) -0.010(4)
C29' 0.028(5) 0.029(5) 0.019(4) -0.006(4) 0.004(4) -0.003(4)
C30' 0.031(6) 0.026(5) 0.017(5) -0.005(4) 0.000(4) -0.003(4)
Zn31 0.01959(13) 0.01265(13) 0.01706(14) -0.00204(10) 0.00198(10) 0.00103(11)
N31 0.0248(11) 0.0142(10) 0.0187(10) -0.0026(8) 0.0019(9) 0.0020(8)
C31 0.0336(15) 0.0152(12) 0.0185(12) -0.0028(11) -0.0007(11) 0.0004(10)
C32 0.0347(16) 0.0168(12) 0.0166(12) 0.0021(11) 0.0055(11) 0.0008(10)
N32 0.0245(11) 0.0163(10) 0.0168(10) 0.0001(8) 0.0040(8) 0.0026(8)
C33 0.0216(13) 0.0235(14) 0.0286(14) 0.0031(11) 0.0083(11) 0.0059(12)
C34 0.0218(13) 0.0230(14) 0.0290(14) 0.0020(10) 0.0030(11) 0.0092(12)
C35 0.0197(13) 0.0240(14) 0.0280(14) -0.0041(10) -0.0036(11) 0.0069(11)
N33 0.0224(11) 0.0153(10) 0.0215(11) -0.0034(8) -0.0004(9) 0.0013(9)
C36 0.0345(16) 0.0180(13) 0.0216(13) -0.0035(11) -0.0010(12) -0.0035(11)
C37 0.0349(16) 0.0170(12) 0.0174(13) 0.0003(11) 0.0045(11) -0.0002(10)
N34 0.0231(11) 0.0139(10) 0.0185(10) -0.0005(8) 0.0044(8) 0.0019(8)
C38 0.0248(14) 0.0222(14) 0.0272(14) -0.0001(11) 0.0085(11) 0.0037(11)
C39 0.0196(12) 0.0214(13) 0.0294(14) -0.0013(10) 0.0020(11) 0.0071(12)
C40 0.0224(13) 0.0182(12) 0.0262(13) -0.0067(10) -0.0018(10) 0.0053(11)
Cl1 0.0324(8) 0.0256(6) 0.0256(5) 0.0035(5) 0.0025(5) -0.0043(4)
O1 0.063(4) 0.040(3) 0.0241(18) 0.005(2) 0.0078(18) -0.0019(17)
O2 0.036(2) 0.068(4) 0.049(3) 0.008(2) 0.0100(18) -0.009(2)
O3 0.073(4) 0.039(2) 0.051(2) 0.024(2) 0.028(2) 0.0175(19)
O4 0.070(3) 0.055(3) 0.036(2) -0.009(2) -0.0166(19) -0.0176(18)
Cl11 0.053(5) 0.028(3) 0.104(9) 0.001(3) 0.050(5) 0.000(4)
O11 0.075(11) 0.14(2) 0.157(18) 0.044(12) 0.082(10) 0.080(17)
O12 0.117(14) 0.099(13) 0.163(17) -0.068(12) 0.084(11) -0.051(12)
O13 0.069(12) 0.081(14) 0.15(2) 0.024(9) 0.067(12) -0.005(11)
O14 0.034(9) 0.038(11) 0.083(16) -0.002(7) 0.027(9) -0.001(10)
Cl21 0.0414(7) 0.0239(5) 0.0325(7) -0.0003(4) 0.0034(6) 0.0029(5)
O21 0.053(3) 0.077(4) 0.046(2) -0.021(3) 0.007(2) 0.001(2)
O22 0.082(4) 0.072(3) 0.049(3) 0.024(3) 0.005(2) 0.030(2)
O23 0.109(4) 0.0220(18) 0.066(3) 0.001(2) -0.003(3) 0.0074(19)
O24 0.065(3) 0.053(3) 0.111(5) -0.004(2) 0.045(3) -0.014(3)
Cl31 0.057(4) 0.030(3) 0.059(5) -0.014(2) 0.038(4) -0.007(3)
O31 0.107(16) 0.028(7) 0.046(8) -0.023(8) 0.033(9) 0.003(6)
O32 0.21(3) 0.061(13) 0.049(11) -0.027(14) 0.034(16) 0.013(9)
O33 0.17(3) 0.14(3) 0.078(17) -0.10(3) -0.025(19) 0.012(17)
O34 0.073(13) 0.22(4) 0.12(3) 0.052(19) 0.011(15) -0.03(3)
O41 0.095(3) 0.0326(19) 0.0330(18) -0.015(2) -0.007(2) 0.0099(15)
O42 0.045(2) 0.067(3) 0.0295(16) -0.0248(19) 0.0082(15) -0.0105(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
S1 Sb1 S2 . . 104.87(2) ?
S3 Sb1 S1 . . 113.73(3) ?
S3 Sb1 S2 . . 106.93(3) ?
S3 Sb1 S4 . . 109.83(3) ?
S4 Sb1 S1 . . 107.25(3) ?
S4 Sb1 S2 . . 114.30(3) ?
Sb1 S1 Zn1 . . 105.77(3) ?
Sb1 S2 Zn11 . . 105.00(3) ?
N1 Zn1 S1 . . 105.40(7) ?
N1 Zn1 N3 . . 152.59(9) ?
N2 Zn1 S1 . . 97.91(7) ?
N2 Zn1 N1 . . 82.77(10) ?
N2 Zn1 N3 . . 87.19(9) ?
N3 Zn1 S1 . . 101.20(7) ?
N4 Zn1 S1 . . 109.81(7) ?
N4 Zn1 N1 . . 94.64(10) ?
N4 Zn1 N2 . . 151.76(9) ?
N4 Zn1 N3 . . 82.36(9) ?
Zn1 N1 H1 . . 105.6 ?
C1 N1 Zn1 . . 107.45(19) ?
C1 N1 H1 . . 105.6 ?
C1 N1 C10 . . 112.3(2) ?
C10 N1 Zn1 . . 119.28(19) ?
C10 N1 H1 . . 105.6 ?
N1 C1 H1A . . 109.6 ?
N1 C1 H1B . . 109.6 ?
N1 C1 C2 . . 110.4(2) ?
H1A C1 H1B . . 108.1 ?
C2 C1 H1A . . 109.6 ?
C2 C1 H1B . . 109.6 ?
C1 C2 H2A . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
N2 C2 C1 . . 107.4(2) ?
N2 C2 H2A . . 110.2 ?
N2 C2 H2B . . 110.2 ?
Zn1 N2 H2 . . 108.1 ?
C2 N2 Zn1 . . 104.70(18) ?
C2 N2 H2 . . 108.1 ?
C2 N2 C3 . . 113.8(2) ?
C3 N2 Zn1 . . 113.79(17) ?
C3 N2 H2 . . 108.1 ?
N2 C3 H3A . . 109.3 ?
N2 C3 H3B . . 109.3 ?
N2 C3 C4 . . 111.5(2) ?
H3A C3 H3B . . 108.0 ?
C4 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
C3 C4 H4A . . 108.2 ?
C3 C4 H4B . . 108.2 ?
C3 C4 C5 . . 116.2(2) ?
H4A C4 H4B . . 107.4 ?
C5 C4 H4A . . 108.2 ?
C5 C4 H4B . . 108.2 ?
C4 C5 H5A . . 109.3 ?
C4 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
N3 C5 C4 . . 111.5(2) ?
N3 C5 H5A . . 109.3 ?
N3 C5 H5B . . 109.3 ?
Zn1 N3 H3 . . 108.0 ?
C5 N3 Zn1 . . 114.74(18) ?
C5 N3 H3 . . 108.0 ?
C6 N3 Zn1 . . 103.49(18) ?
C6 N3 C5 . . 114.3(2) ?
C6 N3 H3 . . 108.0 ?
N3 C6 H6A . . 110.2 ?
N3 C6 H6B . . 110.2 ?
N3 C6 C7 . . 107.6(2) ?
H6A C6 H6B . . 108.5 ?
C7 C6 H6A . . 110.2 ?
C7 C6 H6B . . 110.2 ?
C6 C7 H7A . . 109.7 ?
C6 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
N4 C7 C6 . . 109.9(2) ?
N4 C7 H7A . . 109.7 ?
N4 C7 H7B . . 109.7 ?
Zn1 N4 H4 . . 104.8 ?
C7 N4 Zn1 . . 108.74(18) ?
C7 N4 H4 . . 104.8 ?
C7 N4 C8 . . 112.4(2) ?
C8 N4 Zn1 . . 119.90(18) ?
C8 N4 H4 . . 104.8 ?
N4 C8 H8A . . 109.4 ?
N4 C8 H8B . . 109.4 ?
N4 C8 C9 . . 111.4(2) ?
H8A C8 H8B . . 108.0 ?
C9 C8 H8A . . 109.4 ?
C9 C8 H8B . . 109.4 ?
C8 C9 H9A . . 108.6 ?
C8 C9 H9B . . 108.6 ?
C8 C9 C10 . . 114.8(3) ?
H9A C9 H9B . . 107.5 ?
C10 C9 H9A . . 108.6 ?
C10 C9 H9B . . 108.6 ?
N1 C10 C9 . . 111.9(2) ?
N1 C10 H10A . . 109.2 ?
N1 C10 H10B . . 109.2 ?
C9 C10 H10A . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
N11 Zn11 S2 . . 100.54(8) ?
N11 Zn11 N12 . . 83.40(13) ?
N11 Zn11 N13 . . 152.68(12) ?
N11 Zn11 N14 . . 89.63(11) ?
N12 Zn11 S2 . . 105.03(9) ?
N12 Zn11 N13 . . 93.99(14) ?
N12 Zn11 N14 . . 155.29(12) ?
N13 Zn11 S2 . . 106.37(9) ?
N14 Zn11 S2 . . 99.53(9) ?
N14 Zn11 N13 . . 81.45(12) ?
Zn11 N11 H11 . . 109.0 ?
C11 N11 Zn11 . . 103.1(2) ?
C11 N11 H11 . . 109.0 ?
C20 N11 Zn11 . . 114.4(2) ?
C20 N11 H11 . . 109.0 ?
C20 N11 C11 . . 112.2(3) ?
N11 C11 H11A . . 109.8 ?
N11 C11 H11B . . 109.8 ?
N11 C11 C12 . . 109.3(4) ?
H11A C11 H11B . . 108.3 ?
C12 C11 H11A . . 109.8 ?
C12 C11 H11B . . 109.8 ?
C11 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
N12 C12 C11 . . 112.1(3) ?
N12 C12 H12A . . 109.2 ?
N12 C12 H12B . . 109.2 ?
Zn11 N12 H12 . . 105.5 ?
C12 N12 Zn11 . . 108.3(3) ?
C12 N12 H12 . . 105.5 ?
C12 N12 C13 . . 113.2(4) ?
C13 N12 Zn11 . . 117.8(3) ?
C13 N12 H12 . . 105.5 ?
N12 C13 H13A . . 108.9 ?
N12 C13 H13B . . 108.9 ?
N12 C13 C14 . . 113.5(4) ?
H13A C13 H13B . . 107.7 ?
C14 C13 H13A . . 108.9 ?
C14 C13 H13B . . 108.9 ?
C13 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C13 C14 C15 . . 114.0(4) ?
H14A C14 H14B . . 107.7 ?
C15 C14 H14A . . 108.8 ?
C15 C14 H14B . . 108.8 ?
C14 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N13 C15 C14 . . 111.9(3) ?
N13 C15 H15A . . 109.2 ?
N13 C15 H15B . . 109.2 ?
Zn11 N13 H13 . . 106.7 ?
C15 N13 Zn11 . . 115.2(3) ?
C15 N13 H13 . . 106.7 ?
C15 N13 C16 . . 111.9(3) ?
C16 N13 Zn11 . . 109.0(2) ?
C16 N13 H13 . . 106.7 ?
N13 C16 H16A . . 109.8 ?
N13 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
C17 C16 N13 . . 109.4(3) ?
C17 C16 H16A . . 109.8 ?
C17 C16 H16B . . 109.8 ?
C16 C17 H17A . . 110.0 ?
C16 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
N14 C17 C16 . . 108.5(4) ?
N14 C17 H17A . . 110.0 ?
N14 C17 H17B . . 110.0 ?
Zn11 N14 H14 . . 109.3 ?
C17 N14 Zn11 . . 103.6(2) ?
C17 N14 H14 . . 109.3 ?
C17 N14 C18 . . 113.9(3) ?
C18 N14 Zn11 . . 111.4(2) ?
C18 N14 H14 . . 109.3 ?
N14 C18 H18A . . 109.1 ?
N14 C18 H18B . . 109.1 ?
N14 C18 C19 . . 112.3(3) ?
H18A C18 H18B . . 107.9 ?
C19 C18 H18A . . 109.1 ?
C19 C18 H18B . . 109.1 ?
C18 C19 H19A . . 108.3 ?
C18 C19 H19B . . 108.3 ?
C18 C19 C20 . . 116.0(3) ?
H19A C19 H19B . . 107.4 ?
C20 C19 H19A . . 108.3 ?
C20 C19 H19B . . 108.3 ?
N11 C20 C19 . . 112.0(3) ?
N11 C20 H20A . . 109.2 ?
N11 C20 H20B . . 109.2 ?
C19 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
S11 Sb11 S12 . . 107.21(3) ?
S13 Sb11 S11 . . 107.98(3) ?
S13 Sb11 S12 . . 107.65(3) ?
S13 Sb11 S14 . . 116.20(3) ?
S14 Sb11 S11 . . 109.08(3) ?
S14 Sb11 S12 . . 108.37(3) ?
Sb11 S11 Zn21 . . 107.43(3) ?
Sb11 S12 Zn31 . . 104.62(3) ?
N21 Zn21 S11 . . 105.56(10) ?
N22 Zn21 S11 . . 97.01(11) ?
N22 Zn21 N21 . . 81.30(17) ?
N22 Zn21 N24 . . 154.77(14) ?
N23 Zn21 S11 . . 99.93(10) ?
N23 Zn21 N21 . . 154.15(14) ?
N23 Zn21 N22 . . 91.52(19) ?
N23 Zn21 N24 . . 84.13(17) ?
N24 Zn21 S11 . . 108.22(9) ?
N24 Zn21 N21 . . 91.85(14) ?
N21' Zn21 S11 . . 97.5(2) ?
N21' Zn21 N22' . . 80.1(3) ?
N21' Zn21 N23' . . 149.3(3) ?
N22' Zn21 S11 . . 94.2(2) ?
N23' Zn21 S11 . . 109.6(2) ?
N23' Zn21 N22' . . 83.6(3) ?
N24' Zn21 S11 . . 115.3(2) ?
N24' Zn21 N21' . . 96.3(3) ?
N24' Zn21 N22' . . 150.4(3) ?
N24' Zn21 N23' . . 85.3(4) ?
Zn21 N21 H21 . . 105.9 ?
C21 N21 Zn21 . . 107.9(3) ?
C21 N21 H21 . . 105.9 ?
C21 N21 C30 . . 111.2(4) ?
C30 N21 Zn21 . . 119.2(3) ?
C30 N21 H21 . . 105.9 ?
N21 C21 H21A . . 109.4 ?
N21 C21 H21B . . 109.4 ?
N21 C21 C22 . . 111.1(4) ?
H21A C21 H21B . . 108.0 ?
C22 C21 H21A . . 109.4 ?
C22 C21 H21B . . 109.4 ?
C21 C22 H22A . . 110.2 ?
C21 C22 H22B . . 110.2 ?
H22A C22 H22B . . 108.5 ?
N22 C22 C21 . . 107.3(4) ?
N22 C22 H22A . . 110.2 ?
N22 C22 H22B . . 110.2 ?
Zn21 N22 H22 . . 108.6 ?
C22 N22 Zn21 . . 104.5(3) ?
C22 N22 H22 . . 108.6 ?
C22 N22 C23 . . 114.6(5) ?
C23 N22 Zn21 . . 111.8(4) ?
C23 N22 H22 . . 108.6 ?
N22 C23 H23A . . 109.3 ?
N22 C23 H23B . . 109.3 ?
N22 C23 C24 . . 111.4(6) ?
H23A C23 H23B . . 108.0 ?
C24 C23 H23A . . 109.3 ?
C24 C23 H23B . . 109.3 ?
C23 C24 H24A . . 108.1 ?
C23 C24 H24B . . 108.1 ?
C23 C24 C25 . . 116.7(6) ?
H24A C24 H24B . . 107.3 ?
C25 C24 H24A . . 108.1 ?
C25 C24 H24B . . 108.1 ?
C24 C25 H25A . . 109.2 ?
C24 C25 H25B . . 109.2 ?
H25A C25 H25B . . 107.9 ?
N23 C25 C24 . . 111.9(5) ?
N23 C25 H25A . . 109.2 ?
N23 C25 H25B . . 109.2 ?
Zn21 N23 H23 . . 108.3 ?
C25 N23 Zn21 . . 113.7(4) ?
C25 N23 H23 . . 108.3 ?
C26 N23 Zn21 . . 103.0(3) ?
C26 N23 C25 . . 114.9(5) ?
C26 N23 H23 . . 108.3 ?
N23 C26 H26A . . 110.2 ?
N23 C26 H26B . . 110.2 ?
N23 C26 C27 . . 107.6(6) ?
H26A C26 H26B . . 108.5 ?
C27 C26 H26A . . 110.2 ?
C27 C26 H26B . . 110.2 ?
C26 C27 H27A . . 109.4 ?
C26 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
N24 C27 C26 . . 111.3(8) ?
N24 C27 H27A . . 109.4 ?
N24 C27 H27B . . 109.4 ?
Zn21 N24 H24 . . 106.8 ?
C27 N24 Zn21 . . 106.3(5) ?
C27 N24 H24 . . 106.8 ?
C27 N24 C28 . . 111.8(6) ?
C28 N24 Zn21 . . 117.7(3) ?
C28 N24 H24 . . 106.8 ?
N24 C28 H28A . . 109.0 ?
N24 C28 H28B . . 109.0 ?
N24 C28 C29 . . 113.1(4) ?
H28A C28 H28B . . 107.8 ?
C29 C28 H28A . . 109.0 ?
C29 C28 H28B . . 109.0 ?
C28 C29 H29A . . 108.6 ?
C28 C29 H29B . . 108.6 ?
C28 C29 C30 . . 114.6(4) ?
H29A C29 H29B . . 107.6 ?
C30 C29 H29A . . 108.6 ?
C30 C29 H29B . . 108.6 ?
N21 C30 C29 . . 112.7(4) ?
N21 C30 H30A . . 109.0 ?
N21 C30 H30B . . 109.0 ?
C29 C30 H30A . . 109.0 ?
C29 C30 H30B . . 109.0 ?
H30A C30 H30B . . 107.8 ?
Zn21 N21' H21' . . 104.8 ?
C21' N21' Zn21 . . 109.4(6) ?
C21' N21' H21' . . 104.8 ?
C30' N21' Zn21 . . 118.7(7) ?
C30' N21' H21' . . 104.8 ?
C30' N21' C21' . . 112.9(8) ?
N21' C21' H21C . . 109.3 ?
N21' C21' H21D . . 109.3 ?
N21' C21' C22' . . 111.7(10) ?
H21C C21' H21D . . 107.9 ?
C22' C21' H21C . . 109.3 ?
C22' C21' H21D . . 109.3 ?
C21' C22' H22C . . 109.9 ?
C21' C22' H22D . . 109.9 ?
H22C C22' H22D . . 108.3 ?
N22' C22' C21' . . 109.1(11) ?
N22' C22' H22C . . 109.9 ?
N22' C22' H22D . . 109.9 ?
Zn21 N22' H22' . . 108.1 ?
C22' N22' Zn21 . . 102.9(8) ?
C22' N22' H22' . . 108.1 ?
C22' N22' C23' . . 113.7(10) ?
C23' N22' Zn21 . . 115.6(7) ?
C23' N22' H22' . . 108.1 ?
N22' C23' H23C . . 109.4 ?
N22' C23' H23D . . 109.4 ?
N22' C23' C24' . . 111.0(10) ?
H23C C23' H23D . . 108.0 ?
C24' C23' H23C . . 109.4 ?
C24' C23' H23D . . 109.4 ?
C23' C24' H24C . . 107.8 ?
C23' C24' H24D . . 107.8 ?
C23' C24' C25' . . 118.0(11) ?
H24C C24' H24D . . 107.2 ?
C25' C24' H24C . . 107.8 ?
C25' C24' H24D . . 107.8 ?
C24' C25' H25C . . 109.5 ?
C24' C25' H25D . . 109.5 ?
H25C C25' H25D . . 108.1 ?
N23' C25' C24' . . 110.8(10) ?
N23' C25' H25C . . 109.5 ?
N23' C25' H25D . . 109.5 ?
Zn21 N23' H23' . . 109.1 ?
C25' N23' Zn21 . . 114.0(7) ?
C25' N23' H23' . . 109.1 ?
C25' N23' C26' . . 114.0(13) ?
C26' N23' Zn21 . . 101.3(11) ?
C26' N23' H23' . . 109.1 ?
N23' C26' H26C . . 109.8 ?
N23' C26' H26D . . 109.8 ?
H26C C26' H26D . . 108.2 ?
C27' C26' N23' . . 109.4(17) ?
C27' C26' H26C . . 109.8 ?
C27' C26' H26D . . 109.8 ?
C26' C27' H27C . . 109.1 ?
C26' C27' H27D . . 109.1 ?
H27C C27' H27D . . 107.8 ?
N24' C27' C26' . . 112.5(15) ?
N24' C27' H27C . . 109.1 ?
N24' C27' H27D . . 109.1 ?
Zn21 N24' H24' . . 105.9 ?
C27' N24' Zn21 . . 109.0(7) ?
C27' N24' H24' . . 105.9 ?
C27' N24' C28' . . 111.6(9) ?
C28' N24' Zn21 . . 117.8(6) ?
C28' N24' H24' . . 105.9 ?
N24' C28' H28C . . 109.0 ?
N24' C28' H28D . . 109.0 ?
N24' C28' C29' . . 112.8(8) ?
H28C C28' H28D . . 107.8 ?
C29' C28' H28C . . 109.0 ?
C29' C28' H28D . . 109.0 ?
C28' C29' H29C . . 108.8 ?
C28' C29' H29D . . 108.8 ?
H29C C29' H29D . . 107.7 ?
C30' C29' C28' . . 113.6(10) ?
C30' C29' H29C . . 108.8 ?
C30' C29' H29D . . 108.8 ?
N21' C30' C29' . . 113.5(9) ?
N21' C30' H30C . . 108.9 ?
N21' C30' H30D . . 108.9 ?
C29' C30' H30C . . 108.9 ?
C29' C30' H30D . . 108.9 ?
H30C C30' H30D . . 107.7 ?
N31 Zn31 S12 . . 108.13(7) ?
N31 Zn31 N32 . . 83.03(10) ?
N31 Zn31 N33 . . 153.04(9) ?
N31 Zn31 N34 . . 94.57(10) ?
N32 Zn31 S12 . . 100.50(7) ?
N33 Zn31 S12 . . 98.35(7) ?
N33 Zn31 N32 . . 87.34(10) ?
N33 Zn31 N34 . . 82.96(10) ?
N34 Zn31 S12 . . 105.38(7) ?
N34 Zn31 N32 . . 153.40(9) ?
Zn31 N31 H31 . . 105.2 ?
C31 N31 Zn31 . . 108.09(19) ?
C31 N31 H31 . . 105.2 ?
C31 N31 C40 . . 111.9(2) ?
C40 N31 Zn31 . . 119.95(19) ?
C40 N31 H31 . . 105.2 ?
N31 C31 H31A . . 109.8 ?
N31 C31 H31B . . 109.8 ?
N31 C31 C32 . . 109.5(3) ?
H31A C31 H31B . . 108.2 ?
C32 C31 H31A . . 109.8 ?
C32 C31 H31B . . 109.8 ?
C31 C32 H32A . . 110.3 ?
C31 C32 H32B . . 110.3 ?
H32A C32 H32B . . 108.5 ?
N32 C32 C31 . . 107.2(2) ?
N32 C32 H32A . . 110.3 ?
N32 C32 H32B . . 110.3 ?
Zn31 N32 H32 . . 108.5 ?
C32 N32 Zn31 . . 102.91(18) ?
C32 N32 H32 . . 108.5 ?
C32 N32 C33 . . 114.1(2) ?
C33 N32 Zn31 . . 113.92(19) ?
C33 N32 H32 . . 108.5 ?
N32 C33 H33A . . 109.4 ?
N32 C33 H33B . . 109.4 ?
N32 C33 C34 . . 111.4(2) ?
H33A C33 H33B . . 108.0 ?
C34 C33 H33A . . 109.4 ?
C34 C33 H33B . . 109.4 ?
C33 C34 H34A . . 108.1 ?
C33 C34 H34B . . 108.1 ?
C33 C34 C35 . . 116.7(3) ?
H34A C34 H34B . . 107.3 ?
C35 C34 H34A . . 108.1 ?
C35 C34 H34B . . 108.1 ?
C34 C35 H35A . . 109.3 ?
C34 C35 H35B . . 109.3 ?
H35A C35 H35B . . 108.0 ?
N33 C35 C34 . . 111.5(3) ?
N33 C35 H35A . . 109.3 ?
N33 C35 H35B . . 109.3 ?
Zn31 N33 H33 . . 108.5 ?
C35 N33 Zn31 . . 113.57(19) ?
C35 N33 H33 . . 108.5 ?
C35 N33 C36 . . 113.7(2) ?
C36 N33 Zn31 . . 103.70(19) ?
C36 N33 H33 . . 108.5 ?
N33 C36 H36A . . 110.3 ?
N33 C36 H36B . . 110.3 ?
N33 C36 C37 . . 107.3(3) ?
H36A C36 H36B . . 108.5 ?
C37 C36 H36A . . 110.3 ?
C37 C36 H36B . . 110.3 ?
C36 C37 H37A . . 109.8 ?
C36 C37 H37B . . 109.8 ?
H37A C37 H37B . . 108.2 ?
N34 C37 C36 . . 109.6(3) ?
N34 C37 H37A . . 109.8 ?
N34 C37 H37B . . 109.8 ?
Zn31 N34 H34 . . 105.8 ?
C37 N34 Zn31 . . 107.20(19) ?
C37 N34 H34 . . 105.8 ?
C37 N34 C38 . . 112.0(2) ?
C38 N34 Zn31 . . 119.29(19) ?
C38 N34 H34 . . 105.8 ?
N34 C38 H38A . . 109.3 ?
N34 C38 H38B . . 109.3 ?
N34 C38 C39 . . 111.8(2) ?
H38A C38 H38B . . 107.9 ?
C39 C38 H38A . . 109.3 ?
C39 C38 H38B . . 109.3 ?
C38 C39 H39A . . 108.6 ?
C38 C39 H39B . . 108.6 ?
C38 C39 C40 . . 114.5(3) ?
H39A C39 H39B . . 107.6 ?
C40 C39 H39A . . 108.6 ?
C40 C39 H39B . . 108.6 ?
N31 C40 C39 . . 111.8(2) ?
N31 C40 H40A . . 109.3 ?
N31 C40 H40B . . 109.3 ?
C39 C40 H40A . . 109.3 ?
C39 C40 H40B . . 109.3 ?
H40A C40 H40B . . 107.9 ?
O2 Cl1 O1 . . 107.0(5) ?
O2 Cl1 O3 . . 109.2(4) ?
O3 Cl1 O1 . . 108.3(5) ?
O4 Cl1 O1 . . 108.7(5) ?
O4 Cl1 O2 . . 111.8(3) ?
O4 Cl1 O3 . . 111.6(3) ?
O11 Cl11 O12 . . 94(2) ?
O13 Cl11 O11 . . 117(2) ?
O13 Cl11 O12 . . 98.8(19) ?
O13 Cl11 O14 . . 123(2) ?
O14 Cl11 O11 . . 113(2) ?
O14 Cl11 O12 . . 103(2) ?
O21 Cl21 O22 . . 106.1(3) ?
O23 Cl21 O21 . . 111.4(4) ?
O23 Cl21 O22 . . 106.8(4) ?
O24 Cl21 O21 . . 111.9(4) ?
O24 Cl21 O22 . . 109.4(4) ?
O24 Cl21 O23 . . 110.9(4) ?
O31 Cl31 O32 . . 114.0(13) ?
O31 Cl31 O33 . . 117.4(17) ?
O31 Cl31 O34 . . 119(2) ?
O33 Cl31 O32 . . 98.0(18) ?
O34 Cl31 O32 . . 97(2) ?
O34 Cl31 O33 . . 108(2) ?
H41A O41 H41B . . 104.7 ?
H42A O42 H42B . . 114.1 ?
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
Sb1 S1 . 2.3409(7) y
Sb1 S2 . 2.3593(7) y
Sb1 S3 . 2.3090(7) y
Sb1 S4 . 2.3168(7) y
S1 Zn1 . 2.4024(7) y
S2 Zn11 . 2.3694(8) y
Zn1 N1 . 2.137(2) y
Zn1 N2 . 2.118(2) y
Zn1 N3 . 2.144(2) y
Zn1 N4 . 2.116(2) y
N1 H1 . 1.0000 ?
N1 C1 . 1.484(4) ?
N1 C10 . 1.485(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.527(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 N2 . 1.471(4) ?
N2 H2 . 1.0000 ?
N2 C3 . 1.478(4) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.525(5) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.529(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 N3 . 1.479(4) ?
N3 H3 . 1.0000 ?
N3 C6 . 1.471(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.524(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 N4 . 1.483(4) ?
N4 H4 . 1.0000 ?
N4 C8 . 1.487(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.525(5) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.525(5) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
Zn11 N11 . 2.107(3) y
Zn11 N12 . 2.124(3) y
Zn11 N13 . 2.135(3) y
Zn11 N14 . 2.134(3) y
N11 H11 . 1.0000 ?
N11 C11 . 1.484(5) ?
N11 C20 . 1.473(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.522(7) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 N12 . 1.472(7) ?
N12 H12 . 1.0000 ?
N12 C13 . 1.475(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.511(9) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.521(8) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 N13 . 1.475(5) ?
N13 H13 . 1.0000 ?
N13 C16 . 1.509(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.503(6) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 N14 . 1.469(5) ?
N14 H14 . 1.0000 ?
N14 C18 . 1.472(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C19 . 1.513(5) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.529(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
Sb11 S11 . 2.3424(7) y
Sb11 S12 . 2.3572(8) y
Sb11 S13 . 2.3030(7) y
Sb11 S14 . 2.3100(7) y
S11 Zn21 . 2.3806(7) y
S12 Zn31 . 2.3870(8) y
Zn21 N21 . 2.166(4) y
Zn21 N22 . 2.115(4) y
Zn21 N23 . 2.080(4) y
Zn21 N24 . 2.133(3) y
Zn21 N21' . 2.143(9) y
Zn21 N22' . 2.239(9) y
Zn21 N23' . 2.144(8) y
Zn21 N24' . 2.054(8) y
N21 H21 . 1.0000 ?
N21 C21 . 1.472(6) ?
N21 C30 . 1.475(6) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.510(8) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 N22 . 1.470(8) ?
N22 H22 . 1.0000 ?
N22 C23 . 1.485(8) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.509(12) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C24 C25 . 1.513(11) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 N23 . 1.485(8) ?
N23 H23 . 1.0000 ?
N23 C26 . 1.478(8) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.530(13) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 N24 . 1.483(10) ?
N24 H24 . 1.0000 ?
N24 C28 . 1.484(6) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C29 . 1.514(8) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.521(8) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
N21' H21' . 1.0000 ?
N21' C21' . 1.475(12) ?
N21' C30' . 1.463(13) ?
C21' H21C . 0.9900 ?
C21' H21D . 0.9900 ?
C21' C22' . 1.498(16) ?
C22' H22C . 0.9900 ?
C22' H22D . 0.9900 ?
C22' N22' . 1.438(16) ?
N22' H22' . 1.0000 ?
N22' C23' . 1.494(14) ?
C23' H23C . 0.9900 ?
C23' H23D . 0.9900 ?
C23' C24' . 1.522(18) ?
C24' H24C . 0.9900 ?
C24' H24D . 0.9900 ?
C24' C25' . 1.523(18) ?
C25' H25C . 0.9900 ?
C25' H25D . 0.9900 ?
C25' N23' . 1.443(15) ?
N23' H23' . 1.0000 ?
N23' C26' . 1.52(2) ?
C26' H26C . 0.9900 ?
C26' H26D . 0.9900 ?
C26' C27' . 1.51(3) ?
C27' H27C . 0.9900 ?
C27' H27D . 0.9900 ?
C27' N24' . 1.467(13) ?
N24' H24' . 1.0000 ?
N24' C28' . 1.491(13) ?
C28' H28C . 0.9900 ?
C28' H28D . 0.9900 ?
C28' C29' . 1.535(16) ?
C29' H29C . 0.9900 ?
C29' H29D . 0.9900 ?
C29' C30' . 1.516(15) ?
C30' H30C . 0.9900 ?
C30' H30D . 0.9900 ?
Zn31 N31 . 2.114(3) y
Zn31 N32 . 2.141(2) y
Zn31 N33 . 2.121(3) y
Zn31 N34 . 2.137(2) y
N31 H31 . 1.0000 ?
N31 C31 . 1.479(4) ?
N31 C40 . 1.488(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.533(5) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 N32 . 1.476(4) ?
N32 H32 . 1.0000 ?
N32 C33 . 1.480(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.522(5) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C34 C35 . 1.525(5) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C35 N33 . 1.477(4) ?
N33 H33 . 1.0000 ?
N33 C36 . 1.480(4) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C36 C37 . 1.522(5) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 N34 . 1.485(4) ?
N34 H34 . 1.0000 ?
N34 C38 . 1.486(4) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C38 C39 . 1.529(5) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C39 C40 . 1.532(5) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
Cl1 O1 . 1.464(6) ?
Cl1 O2 . 1.439(5) ?
Cl1 O3 . 1.448(5) ?
Cl1 O4 . 1.403(4) ?
Cl11 O11 . 1.46(2) ?
Cl11 O12 . 1.50(2) ?
Cl11 O13 . 1.375(18) ?
Cl11 O14 . 1.38(2) ?
Cl21 O21 . 1.440(5) ?
Cl21 O22 . 1.458(5) ?
Cl21 O23 . 1.411(4) ?
Cl21 O24 . 1.410(5) ?
Cl31 O31 . 1.338(15) ?
Cl31 O32 . 1.539(18) ?
Cl31 O33 . 1.437(19) ?
Cl31 O34 . 1.39(2) ?
O41 H41A . 0.8206 ?
O41 H41B . 0.8199 ?
O42 H42A . 0.8197 ?
O42 H42B . 0.8174 ?
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
N4 H4 S2 . 1.00 2.30 3.289(2) 172.4
N11 H11 O42 . 1.00 2.00 2.948(5) 157.4
N12 H12 S4 . 1.00 2.40 3.404(3) 178.0
N13 H13 S3 . 1.00 2.46 3.444(3) 169.4
N14 H14 O24 . 1.00 2.17 3.135(6) 162.6
N14 H14 O31 . 1.00 2.28 3.115(19) 140.1
N14 H14 O33 . 1.00 2.47 3.41(4) 155.7
N22 H22 O3 . 1.00 2.16 3.158(6) 175.1
N23 H23 O41 . 1.00 2.35 3.235(6) 146.9
N24 H24 S12 . 1.00 2.56 3.483(3) 154.2
N22' H22' O12 . 1.00 2.29 3.27(3) 165.8
N31 H31 S14 . 1.00 2.36 3.355(3) 174.2
N33 H33 S3 2 1.00 2.53 3.419(3) 147.9
N34 H34 S13 . 1.00 2.58 3.532(2) 158.7
O41 H41A S14 1_655 0.82 2.48 3.256(4) 158.3
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
Zn1 N1 C1 C2 . . . . 30.6(3) ?
Zn1 N1 C10 C9 . . . . -45.9(3) ?
Zn1 N2 C3 C4 . . . . -66.3(3) ?
Zn1 N3 C6 C7 . . . . -52.6(2) ?
Zn1 N4 C8 C9 . . . . 47.0(3) ?
N1 C1 C2 N2 . . . . -56.6(3) ?
C1 N1 C10 C9 . . . . -172.9(3) ?
C1 C2 N2 Zn1 . . . . 51.4(3) ?
C1 C2 N2 C3 . . . . 176.3(2) ?
C2 N2 C3 C4 . . . . 173.8(2) ?
N2 C3 C4 C5 . . . . 67.7(3) ?
C3 C4 C5 N3 . . . . -65.8(3) ?
C4 C5 N3 Zn1 . . . . 63.0(3) ?
C4 C5 N3 C6 . . . . -177.6(2) ?
C5 N3 C6 C7 . . . . -178.1(2) ?
N3 C6 C7 N4 . . . . 56.5(3) ?
C6 C7 N4 Zn1 . . . . -28.9(3) ?
C6 C7 N4 C8 . . . . -164.1(2) ?
C7 N4 C8 C9 . . . . 176.5(2) ?
N4 C8 C9 C10 . . . . -75.8(3) ?
C8 C9 C10 N1 . . . . 75.5(3) ?
C10 N1 C1 C2 . . . . 163.6(3) ?
Zn11 N11 C11 C12 . . . . 51.1(3) ?
Zn11 N11 C20 C19 . . . . -61.3(3) ?
Zn11 N12 C13 C14 . . . . -49.6(5) ?
Zn11 N13 C16 C17 . . . . -24.3(4) ?
Zn11 N14 C18 C19 . . . . 65.6(3) ?
N11 C11 C12 N12 . . . . -49.4(5) ?
C11 N11 C20 C19 . . . . -178.3(3) ?
C11 C12 N12 Zn11 . . . . 20.0(5) ?
C11 C12 N12 C13 . . . . 152.6(4) ?
C12 N12 C13 C14 . . . . -177.3(4) ?
N12 C13 C14 C15 . . . . 72.4(5) ?
C13 C14 C15 N13 . . . . -77.5(5) ?
C14 C15 N13 Zn11 . . . . 57.5(4) ?
C14 C15 N13 C16 . . . . -177.3(4) ?
C15 N13 C16 C17 . . . . -152.9(4) ?
N13 C16 C17 N14 . . . . 54.2(4) ?
C16 C17 N14 Zn11 . . . . -55.1(3) ?
C16 C17 N14 C18 . . . . -176.3(3) ?
C17 N14 C18 C19 . . . . -177.6(3) ?
N14 C18 C19 C20 . . . . -70.1(4) ?
C18 C19 C20 N11 . . . . 66.4(4) ?
C20 N11 C11 C12 . . . . 174.7(3) ?
Zn21 N21 C21 C22 . . . . -26.1(6) ?
Zn21 N21 C30 C29 . . . . 51.0(5) ?
Zn21 N22 C23 C24 . . . . 63.2(7) ?
Zn21 N23 C26 C27 . . . . 53.6(6) ?
Zn21 N24 C28 C29 . . . . -55.3(5) ?
Zn21 N21' C21' C22' . . . . -26.7(12) ?
Zn21 N21' C30' C29' . . . . 43.7(13) ?
Zn21 N22' C23' C24' . . . . 60.1(12) ?
Zn21 N23' C26' C27' . . . . 47(2) ?
Zn21 N24' C28' C29' . . . . -50.3(11) ?
N21 C21 C22 N22 . . . . 55.0(6) ?
C21 N21 C30 C29 . . . . 177.4(5) ?
C21 C22 N22 Zn21 . . . . -54.1(4) ?
C21 C22 N22 C23 . . . . -176.8(5) ?
C22 N22 C23 C24 . . . . -178.1(5) ?
N22 C23 C24 C25 . . . . -70.8(8) ?
C23 C24 C25 N23 . . . . 68.6(7) ?
C24 C25 N23 Zn21 . . . . -60.6(5) ?
C24 C25 N23 C26 . . . . -179.0(5) ?
C25 N23 C26 C27 . . . . 177.8(6) ?
N23 C26 C27 N24 . . . . -54.8(9) ?
C26 C27 N24 Zn21 . . . . 25.2(8) ?
C26 C27 N24 C28 . . . . 154.9(6) ?
C27 N24 C28 C29 . . . . -178.8(5) ?
N24 C28 C29 C30 . . . . 74.3(5) ?
C28 C29 C30 N21 . . . . -71.3(5) ?
C30 N21 C21 C22 . . . . -158.6(5) ?
N21' C21' C22' N22' . . . . 55.8(15) ?
C21' N21' C30' C29' . . . . 173.7(10) ?
C21' C22' N22' Zn21 . . . . -52.1(12) ?
C21' C22' N22' C23' . . . . -177.9(11) ?
C22' N22' C23' C24' . . . . 178.8(11) ?
N22' C23' C24' C25' . . . . -62.2(14) ?
C23' C24' C25' N23' . . . . 68.6(14) ?
C24' C25' N23' Zn21 . . . . -71.9(10) ?
C24' C25' N23' C26' . . . . 172.5(16) ?
C25' N23' C26' C27' . . . . 170.2(15) ?
N23' C26' C27' N24' . . . . -51(2) ?
C26' C27' N24' Zn21 . . . . 24.7(15) ?
C26' C27' N24' C28' . . . . 156.4(14) ?
C27' N24' C28' C29' . . . . -177.4(9) ?
N24' C28' C29' C30' . . . . 76.3(12) ?
C28' C29' C30' N21' . . . . -72.3(13) ?
C30' N21' C21' C22' . . . . -161.3(11) ?
Zn31 N31 C31 C32 . . . . -31.4(3) ?
Zn31 N31 C40 C39 . . . . 46.8(3) ?
Zn31 N32 C33 C34 . . . . 64.0(3) ?
Zn31 N33 C36 C37 . . . . 52.6(3) ?
Zn31 N34 C38 C39 . . . . -47.1(3) ?
N31 C31 C32 N32 . . . . 58.6(3) ?
C31 N31 C40 C39 . . . . 174.9(2) ?
C31 C32 N32 Zn31 . . . . -52.7(2) ?
C31 C32 N32 C33 . . . . -176.6(2) ?
C32 N32 C33 C34 . . . . -178.2(3) ?
N32 C33 C34 C35 . . . . -66.2(4) ?
C33 C34 C35 N33 . . . . 67.1(4) ?
C34 C35 N33 Zn31 . . . . -65.5(3) ?
C34 C35 N33 C36 . . . . 176.2(3) ?
C35 N33 C36 C37 . . . . 176.5(3) ?
N33 C36 C37 N34 . . . . -58.9(3) ?
C36 C37 N34 Zn31 . . . . 32.4(3) ?
C36 C37 N34 C38 . . . . 165.0(3) ?
C37 N34 C38 C39 . . . . -173.5(3) ?
N34 C38 C39 C40 . . . . 75.5(3) ?
C38 C39 C40 N31 . . . . -75.1(3) ?
C40 N31 C31 C32 . . . . -165.6(2) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.592(5)
2 0.408(5)