#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:12:50 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710566
loop_
_publ_author_name
'Duneș, Gabriel'
'Soran, Albert'
'Silvestru, Cristian'
_publ_section_title
;
 Organopnictogen(III) bis(arylthiolates) containing NCN-aryl pincer
 ligands: from synthesis and characterization to reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01436J
_journal_year                    2022
_chemical_formula_moiety         'C28 H37 N2 S2 Sb'
_chemical_formula_sum            'C28 H37 N2 S2 Sb'
_chemical_formula_weight         587.46
_chemical_name_common            DG116
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-02 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.6200(10)
_cell_angle_beta                 98.8230(10)
_cell_angle_gamma                102.0310(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1970(4)
_cell_length_b                   14.4548(5)
_cell_length_c                   16.2120(5)
_cell_measurement_reflns_used    9099
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.3062
_cell_measurement_theta_min      2.4834
_cell_volume                     2759.69(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80596
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0091P)²+0.9706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12595
_reflns_number_total             13686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01436j2.cif
_cod_data_source_block           compound_7_CCDC_2152801
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7710566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.60930(2) 0.09882(2) 0.21523(2) 0.01434(2) Uani d . . . 1 . .
Sb Sb2 0.80982(2) 0.60858(2) 0.71218(2) 0.01471(2) Uani d . . . 1 . .
S S1 0.56266(3) -0.03962(2) 0.30585(2) 0.01943(6) Uani d . . . 1 . .
S S2 0.62560(2) 0.01219(2) 0.08936(2) 0.01894(6) Uani d . . . 1 . .
S S3 0.82938(3) 0.47050(2) 0.80259(2) 0.01894(6) Uani d . . . 1 . .
S S4 0.70150(3) 0.52304(2) 0.58495(2) 0.01852(6) Uani d . . . 1 . .
N N1 0.62759(8) 0.26926(7) 0.14081(6) 0.0196(2) Uani d . . . 1 . .
N N2 0.24651(8) -0.11968(7) 0.16281(6) 0.0170(2) Uani d . . . 1 . .
N N3 0.83615(10) 0.77040(8) 0.63284(7) 0.0237(2) Uani d . . . 1 . .
N N4 1.05100(8) 0.39281(7) 0.65869(6) 0.0178(2) Uani d . . . 1 . .
C C1 0.43925(9) 0.11255(8) 0.15982(7) 0.0147(2) Uani d . . . 1 . .
C C2 0.42786(10) 0.20716(8) 0.14942(7) 0.0173(2) Uani d . . . 1 . .
C C3 0.32582(10) 0.22756(9) 0.11179(8) 0.0211(3) Uani d . . . 1 . .
H H3 0.318825 0.291518 0.106207 0.025000 Uiso calc U . R 1 . .
C C4 0.23374(10) 0.15416(9) 0.08225(8) 0.0214(3) Uani d . . . 1 . .
H H4 0.163901 0.167774 0.056346 0.026000 Uiso calc U . R 1 . .
C C5 0.24499(10) 0.06096(9) 0.09101(7) 0.0182(2) Uani d . . . 1 . .
H H5 0.182587 0.011041 0.069972 0.022000 Uiso calc U . R 1 . .
C C6 0.34658(9) 0.03902(8) 0.13027(7) 0.0137(2) Uani d . . . 1 . .
C C7 0.52910(11) 0.28692(9) 0.17527(8) 0.0214(3) Uani d . . . 1 . .
H H7A 0.511030 0.347184 0.154922 0.026000 Uiso calc U . R 1 . .
H H7B 0.547266 0.292840 0.236995 0.026000 Uiso calc U . R 1 . .
C C8 0.60827(12) 0.26811(10) 0.04944(8) 0.0266(3) Uani d . . . 1 . .
H H8A 0.675924 0.257114 0.028534 0.040000 Uiso calc U . R 1 . .
H H8B 0.592870 0.329105 0.030907 0.040000 Uiso calc U . R 1 . .
H H8C 0.543072 0.217338 0.027689 0.040000 Uiso calc U . R 1 . .
C C9 0.72902(11) 0.34035(9) 0.17498(9) 0.0285(3) Uani d . . . 1 . .
H H9A 0.794376 0.328010 0.151665 0.043000 Uiso calc U . R 1 . .
H H9B 0.743393 0.337153 0.235924 0.043000 Uiso calc U . R 1 . .
H H9C 0.717222 0.403517 0.160227 0.043000 Uiso calc U . R 1 . .
C C10 0.34811(9) -0.06518(8) 0.13431(7) 0.0149(2) Uani d . . . 1 . .
H H10A 0.353102 -0.090148 0.078213 0.018000 Uiso calc U . R 1 . .
H H10B 0.416331 -0.073203 0.172945 0.018000 Uiso calc U . R 1 . .
C C11 0.24579(11) -0.09476(9) 0.25009(7) 0.0212(3) Uani d . . . 1 . .
H H11A 0.176511 -0.130800 0.267677 0.032000 Uiso calc U . R 1 . .
H H11B 0.248058 -0.026850 0.256391 0.032000 Uiso calc U . R 1 . .
H H11C 0.312330 -0.109875 0.284862 0.032000 Uiso calc U . R 1 . .
C C12 0.24210(12) -0.22053(9) 0.15316(9) 0.0278(3) Uani d . . . 1 . .
H H12A 0.174384 -0.256156 0.173120 0.042000 Uiso calc U . R 1 . .
H H12B 0.310125 -0.235731 0.185794 0.042000 Uiso calc U . R 1 . .
H H12C 0.238826 -0.237712 0.094053 0.042000 Uiso calc U . R 1 . .
C C13 0.66198(10) 0.01134(8) 0.39513(7) 0.0147(2) Uani d . . . 1 . .
C C14 0.63211(11) 0.07495(9) 0.44987(8) 0.0194(2) Uani d . . . 1 . .
C C15 0.70813(12) 0.10917(9) 0.52236(8) 0.0235(3) Uani d . . . 1 . .
H H15 0.688767 0.151978 0.559739 0.028000 Uiso calc U . R 1 . .
C C16 0.81143(12) 0.08195(9) 0.54095(8) 0.0237(3) Uani d . . . 1 . .
H H16 0.861799 0.104948 0.591004 0.028000 Uiso calc U . R 1 . .
C C17 0.84013(10) 0.02075(9) 0.48550(7) 0.0199(2) Uani d . . . 1 . .
H H17 0.911249 0.002729 0.497833 0.024000 Uiso calc U . R 1 . .
C C18 0.76739(10) -0.01499(8) 0.41219(7) 0.0168(2) Uani d . . . 1 . .
C C19 0.52084(12) 0.10616(10) 0.43264(9) 0.0298(3) Uani d . . . 1 . .
H H19A 0.511937 0.143553 0.481011 0.045000 Uiso calc U . R 1 . .
H H19B 0.458371 0.050380 0.422310 0.045000 Uiso calc U . R 1 . .
H H19C 0.519749 0.144851 0.383375 0.045000 Uiso calc U . R 1 . .
C C20 0.80504(11) -0.07872(9) 0.35348(8) 0.0245(3) Uani d . . . 1 . .
H H20A 0.879274 -0.090394 0.377921 0.037000 Uiso calc U . R 1 . .
H H20B 0.810892 -0.048351 0.300119 0.037000 Uiso calc U . R 1 . .
H H20C 0.749505 -0.138990 0.344118 0.037000 Uiso calc U . R 1 . .
C C21 0.75468(9) -0.02710(9) 0.11961(7) 0.0164(2) Uani d . . . 1 . .
C C22 0.85974(10) 0.03612(9) 0.12076(8) 0.0228(3) Uani d . . . 1 . .
C C23 0.95864(11) 0.00161(11) 0.13794(9) 0.0308(3) Uani d . . . 1 . .
H H23 1.030045 0.043986 0.140134 0.037000 Uiso calc U . R 1 . .
C C24 0.95531(12) -0.09352(11) 0.15196(10) 0.0326(3) Uani d . . . 1 . .
H H24 1.023513 -0.116440 0.161855 0.039000 Uiso calc U . R 1 . .
C C25 0.85090(11) -0.15466(10) 0.15133(8) 0.0260(3) Uani d . . . 1 . .
H H25 0.848572 -0.219520 0.161830 0.031000 Uiso calc U . R 1 . .
C C26 0.74956(10) -0.12323(9) 0.13567(7) 0.0193(2) Uani d . . . 1 . .
C C27 0.86830(12) 0.13850(10) 0.10187(10) 0.0344(3) Uani d . . . 1 . .
H H27A 0.948097 0.169099 0.102523 0.052000 Uiso calc U . R 1 . .
H H27B 0.837506 0.169879 0.144172 0.052000 Uiso calc U . R 1 . .
H H27C 0.824878 0.143398 0.046580 0.052000 Uiso calc U . R 1 . .
C C28 0.63919(11) -0.19330(10) 0.13499(9) 0.0281(3) Uani d . . . 1 . .
H H28A 0.653517 -0.248811 0.165558 0.042000 Uiso calc U . R 1 . .
H H28B 0.604652 -0.212936 0.077155 0.042000 Uiso calc U . R 1 . .
H H28C 0.587522 -0.163788 0.161819 0.042000 Uiso calc U . R 1 . .
C C29 0.96644(10) 0.62545(8) 0.65921(7) 0.0164(2) Uani d . . . 1 . .
C C30 1.01698(10) 0.72064(8) 0.64872(7) 0.0191(2) Uani d . . . 1 . .
C C31 1.11735(11) 0.74388(9) 0.61557(8) 0.0229(3) Uani d . . . 1 . .
H H31 1.151533 0.808382 0.610026 0.028000 Uiso calc U . R 1 . .
C C32 1.16755(11) 0.67258(9) 0.59056(8) 0.0232(3) Uani d . . . 1 . .
H H32 1.236497 0.688186 0.568404 0.028000 Uiso calc U . R 1 . .
C C33 1.11643(10) 0.57833(9) 0.59810(7) 0.0192(2) Uani d . . . 1 . .
H H33 1.149850 0.529790 0.579433 0.023000 Uiso calc U . R 1 . .
C C34 1.01638(9) 0.55371(8) 0.63280(7) 0.0151(2) Uani d . . . 1 . .
C C35 0.95694(12) 0.79757(9) 0.66853(8) 0.0250(3) Uani d . . . 1 . .
H H35A 0.965188 0.807812 0.729848 0.030000 Uiso calc U . R 1 . .
H H35B 0.991727 0.857574 0.645075 0.030000 Uiso calc U . R 1 . .
C C36 0.77338(14) 0.83675(10) 0.66288(10) 0.0347(3) Uani d . . . 1 . .
H H36A 0.693316 0.818687 0.637367 0.052000 Uiso calc U . R 1 . .
H H36B 0.805443 0.900986 0.647544 0.052000 Uiso calc U . R 1 . .
H H36C 0.779472 0.834881 0.723796 0.052000 Uiso calc U . R 1 . .
C C37 0.81911(13) 0.76425(10) 0.54110(8) 0.0300(3) Uani d . . . 1 . .
H H37A 0.737729 0.745709 0.519446 0.045000 Uiso calc U . R 1 . .
H H37B 0.857998 0.716907 0.522381 0.045000 Uiso calc U . R 1 . .
H H37C 0.850226 0.826037 0.520257 0.045000 Uiso calc U . R 1 . .
C C38 0.96521(9) 0.44895(8) 0.63328(7) 0.0152(2) Uani d . . . 1 . .
H H38A 0.908983 0.438828 0.672087 0.018000 Uiso calc U . R 1 . .
H H38B 0.924625 0.426599 0.576638 0.018000 Uiso calc U . R 1 . .
C C39 1.09416(11) 0.40774(9) 0.74768(8) 0.0234(3) Uani d . . . 1 . .
H H39A 1.156457 0.374665 0.762242 0.035000 Uiso calc U . R 1 . .
H H39B 1.033079 0.382963 0.779511 0.035000 Uiso calc U . R 1 . .
H H39C 1.122021 0.475642 0.761208 0.035000 Uiso calc U . R 1 . .
C C40 1.00312(12) 0.29305(9) 0.63843(9) 0.0260(3) Uani d . . . 1 . .
H H40A 1.061308 0.256280 0.655038 0.039000 Uiso calc U . R 1 . .
H H40B 0.976657 0.283546 0.578138 0.039000 Uiso calc U . R 1 . .
H H40C 0.939075 0.271989 0.668451 0.039000 Uiso calc U . R 1 . .
C C41 0.79922(10) 0.52286(8) 0.89424(7) 0.0153(2) Uani d . . . 1 . .
C C42 0.88773(11) 0.58305(9) 0.94762(8) 0.0208(2) Uani d . . . 1 . .
C C43 0.86411(12) 0.62085(9) 1.02081(8) 0.0248(3) Uani d . . . 1 . .
H H43 0.923119 0.662243 1.056928 0.030000 Uiso calc U . R 1 . .
C C44 0.75572(12) 0.59893(10) 1.04170(8) 0.0264(3) Uani d . . . 1 . .
H H44 0.740778 0.624396 1.092066 0.032000 Uiso calc U . R 1 . .
C C45 0.66961(11) 0.53951(9) 0.98831(8) 0.0215(3) Uani d . . . 1 . .
H H45 0.595571 0.524613 1.002825 0.026000 Uiso calc U . R 1 . .
C C46 0.68850(10) 0.50094(8) 0.91388(7) 0.0182(2) Uani d . . . 1 . .
C C47 1.00708(11) 0.60651(10) 0.92838(9) 0.0298(3) Uani d . . . 1 . .
H H47A 1.056683 0.647024 0.973946 0.045000 Uiso calc U . R 1 . .
H H47B 1.008008 0.639868 0.876107 0.045000 Uiso calc U . R 1 . .
H H47C 1.034217 0.547924 0.922580 0.045000 Uiso calc U . R 1 . .
C C48 0.59149(11) 0.43880(10) 0.85720(8) 0.0258(3) Uani d . . . 1 . .
H H48A 0.522784 0.430136 0.883142 0.039000 Uiso calc U . R 1 . .
H H48B 0.609897 0.377067 0.847869 0.039000 Uiso calc U . R 1 . .
H H48C 0.578514 0.468641 0.803608 0.039000 Uiso calc U . R 1 . .
C C49 0.56995(10) 0.47124(9) 0.61769(7) 0.0183(2) Uani d . . . 1 . .
C C50 0.54685(10) 0.37389(9) 0.63142(8) 0.0218(3) Uani d . . . 1 . .
C C51 0.44155(12) 0.33194(11) 0.65224(9) 0.0317(3) Uani d . . . 1 . .
H H51 0.424647 0.265972 0.661118 0.038000 Uiso calc U . R 1 . .
C C52 0.36115(12) 0.38526(13) 0.66015(10) 0.0413(4) Uani d . . . 1 . .
H H52 0.289753 0.356006 0.674530 0.050000 Uiso calc U . R 1 . .
C C53 0.38548(12) 0.48134(13) 0.64697(9) 0.0373(4) Uani d . . . 1 . .
H H53 0.330426 0.517586 0.653275 0.045000 Uiso calc U . R 1 . .
C C54 0.48873(11) 0.52616(10) 0.62469(8) 0.0266(3) Uani d . . . 1 . .
C C55 0.63114(12) 0.31342(9) 0.62382(9) 0.0262(3) Uani d . . . 1 . .
H H55A 0.598082 0.247712 0.634555 0.039000 Uiso calc U . R 1 . .
H H55B 0.699891 0.336425 0.664639 0.039000 Uiso calc U . R 1 . .
H H55C 0.650544 0.316593 0.567312 0.039000 Uiso calc U . R 1 . .
C C56 0.51052(14) 0.62971(11) 0.60769(9) 0.0374(4) Uani d . . . 1 . .
H H56A 0.440992 0.653293 0.608693 0.056000 Uiso calc U . R 1 . .
H H56B 0.533880 0.639026 0.552640 0.056000 Uiso calc U . R 1 . .
H H56C 0.570936 0.664417 0.650639 0.056000 Uiso calc U . R 1 . .
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'
N N 0.0061 0.0033 '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'
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
C1 Sb1 S2 . . 90.08(3) ?
C1 Sb1 S1 . . 100.63(3) ?
S2 Sb1 S1 . . 98.603(11) ?
C29 Sb2 S4 . . 90.76(3) ?
C29 Sb2 S3 . . 99.72(3) ?
S4 Sb2 S3 . . 99.468(11) ?
C13 S1 Sb1 . . 95.49(4) ?
C21 S2 Sb1 . . 102.34(4) ?
C41 S3 Sb2 . . 95.59(4) ?
C49 S4 Sb2 . . 102.21(4) ?
C8 N1 C9 . . 110.70(10) ?
C8 N1 C7 . . 111.57(10) ?
C9 N1 C7 . . 110.01(10) ?
C12 N2 C11 . . 109.58(10) ?
C12 N2 C10 . . 110.26(9) ?
C11 N2 C10 . . 110.62(9) ?
C35 N3 C36 . . 110.43(11) ?
C35 N3 C37 . . 111.68(11) ?
C36 N3 C37 . . 110.82(11) ?
C40 N4 C39 . . 110.18(10) ?
C40 N4 C38 . . 110.12(10) ?
C39 N4 C38 . . 110.82(9) ?
C6 C1 C2 . . 119.01(10) ?
C6 C1 Sb1 . . 126.94(8) ?
C2 C1 Sb1 . . 113.93(8) ?
C3 C2 C1 . . 120.85(11) ?
C3 C2 C7 . . 119.40(11) ?
C1 C2 C7 . . 119.68(10) ?
C2 C3 C4 . . 120.00(11) ?
C2 C3 H3 . . 120.000000 ?
C4 C3 H3 . . 120.000000 ?
C5 C4 C3 . . 119.42(11) ?
C5 C4 H4 . . 120.300000 ?
C3 C4 H4 . . 120.300000 ?
C4 C5 C6 . . 121.37(11) ?
C4 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C1 C6 C5 . . 119.33(10) ?
C1 C6 C10 . . 124.65(10) ?
C5 C6 C10 . . 115.98(10) ?
N1 C7 C2 . . 110.37(10) ?
N1 C7 H7A . . 109.600000 ?
C2 C7 H7A . . 109.600000 ?
N1 C7 H7B . . 109.600000 ?
C2 C7 H7B . . 109.600000 ?
H7A C7 H7B . . 108.100000 ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 C6 . . 111.92(9) ?
N2 C10 H10A . . 109.200000 ?
C6 C10 H10A . . 109.200000 ?
N2 C10 H10B . . 109.200000 ?
C6 C10 H10B . . 109.200000 ?
H10A C10 H10B . . 107.900000 ?
N2 C11 H11A . . 109.500000 ?
N2 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
N2 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
N2 C12 H12A . . 109.500000 ?
N2 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
N2 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C18 C13 C14 . . 120.58(11) ?
C18 C13 S1 . . 119.80(9) ?
C14 C13 S1 . . 119.57(9) ?
C15 C14 C13 . . 118.64(11) ?
C15 C14 C19 . . 119.39(12) ?
C13 C14 C19 . . 121.97(12) ?
C16 C15 C14 . . 121.34(12) ?
C16 C15 H15 . . 119.300000 ?
C14 C15 H15 . . 119.300000 ?
C17 C16 C15 . . 119.11(12) ?
C17 C16 H16 . . 120.400000 ?
C15 C16 H16 . . 120.400000 ?
C16 C17 C18 . . 121.69(12) ?
C16 C17 H17 . . 119.200000 ?
C18 C17 H17 . . 119.200000 ?
C17 C18 C13 . . 118.60(11) ?
C17 C18 C20 . . 119.05(11) ?
C13 C18 C20 . . 122.33(11) ?
C14 C19 H19A . . 109.500000 ?
C14 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
C14 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C18 C20 H20A . . 109.500000 ?
C18 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C18 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C26 C21 C22 . . 120.84(11) ?
C26 C21 S2 . . 119.03(9) ?
C22 C21 S2 . . 119.95(9) ?
C23 C22 C21 . . 118.64(12) ?
C23 C22 C27 . . 119.06(12) ?
C21 C22 C27 . . 122.29(11) ?
C24 C23 C22 . . 121.42(13) ?
C24 C23 H23 . . 119.300000 ?
C22 C23 H23 . . 119.300000 ?
C25 C24 C23 . . 119.10(12) ?
C25 C24 H24 . . 120.500000 ?
C23 C24 H24 . . 120.500000 ?
C24 C25 C26 . . 121.62(13) ?
C24 C25 H25 . . 119.200000 ?
C26 C25 H25 . . 119.200000 ?
C25 C26 C21 . . 118.36(11) ?
C25 C26 C28 . . 118.99(12) ?
C21 C26 C28 . . 122.63(11) ?
C22 C27 H27A . . 109.500000 ?
C22 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C22 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C26 C28 H28A . . 109.500000 ?
C26 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C26 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C34 C29 C30 . . 119.06(11) ?
C34 C29 Sb2 . . 127.42(8) ?
C30 C29 Sb2 . . 113.46(8) ?
C31 C30 C29 . . 120.86(12) ?
C31 C30 C35 . . 119.79(11) ?
C29 C30 C35 . . 119.23(11) ?
C32 C31 C30 . . 119.89(11) ?
C32 C31 H31 . . 120.100000 ?
C30 C31 H31 . . 120.100000 ?
C31 C32 C33 . . 119.72(11) ?
C31 C32 H32 . . 120.100000 ?
C33 C32 H32 . . 120.100000 ?
C32 C33 C34 . . 121.11(12) ?
C32 C33 H33 . . 119.400000 ?
C34 C33 H33 . . 119.400000 ?
C29 C34 C33 . . 119.31(11) ?
C29 C34 C38 . . 124.31(10) ?
C33 C34 C38 . . 116.24(10) ?
N3 C35 C30 . . 109.89(10) ?
N3 C35 H35A . . 109.700000 ?
C30 C35 H35A . . 109.700000 ?
N3 C35 H35B . . 109.700000 ?
C30 C35 H35B . . 109.700000 ?
H35A C35 H35B . . 108.200000 ?
N3 C36 H36A . . 109.500000 ?
N3 C36 H36B . . 109.500000 ?
H36A C36 H36B . . 109.500000 ?
N3 C36 H36C . . 109.500000 ?
H36A C36 H36C . . 109.500000 ?
H36B C36 H36C . . 109.500000 ?
N3 C37 H37A . . 109.500000 ?
N3 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
N3 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
N4 C38 C34 . . 112.47(9) ?
N4 C38 H38A . . 109.100000 ?
C34 C38 H38A . . 109.100000 ?
N4 C38 H38B . . 109.100000 ?
C34 C38 H38B . . 109.100000 ?
H38A C38 H38B . . 107.800000 ?
N4 C39 H39A . . 109.500000 ?
N4 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
N4 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?
N4 C40 H40A . . 109.500000 ?
N4 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
N4 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
C42 C41 C46 . . 120.86(11) ?
C42 C41 S3 . . 119.28(9) ?
C46 C41 S3 . . 119.82(9) ?
C43 C42 C41 . . 118.84(11) ?
C43 C42 C47 . . 119.39(12) ?
C41 C42 C47 . . 121.77(11) ?
C44 C43 C42 . . 121.04(12) ?
C44 C43 H43 . . 119.500000 ?
C42 C43 H43 . . 119.500000 ?
C45 C44 C43 . . 119.28(12) ?
C45 C44 H44 . . 120.400000 ?
C43 C44 H44 . . 120.400000 ?
C44 C45 C46 . . 121.89(12) ?
C44 C45 H45 . . 119.100000 ?
C46 C45 H45 . . 119.100000 ?
C45 C46 C41 . . 118.08(11) ?
C45 C46 C48 . . 119.74(11) ?
C41 C46 C48 . . 122.18(11) ?
C42 C47 H47A . . 109.500000 ?
C42 C47 H47B . . 109.500000 ?
H47A C47 H47B . . 109.500000 ?
C42 C47 H47C . . 109.500000 ?
H47A C47 H47C . . 109.500000 ?
H47B C47 H47C . . 109.500000 ?
C46 C48 H48A . . 109.500000 ?
C46 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
C46 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
C50 C49 C54 . . 120.99(12) ?
C50 C49 S4 . . 118.54(9) ?
C54 C49 S4 . . 120.37(10) ?
C51 C50 C49 . . 118.81(12) ?
C51 C50 C55 . . 118.93(13) ?
C49 C50 C55 . . 122.26(11) ?
C52 C51 C50 . . 120.85(15) ?
C52 C51 H51 . . 119.600000 ?
C50 C51 H51 . . 119.600000 ?
C53 C52 C51 . . 119.66(14) ?
C53 C52 H52 . . 120.200000 ?
C51 C52 H52 . . 120.200000 ?
C52 C53 C54 . . 121.61(13) ?
C52 C53 H53 . . 119.200000 ?
C54 C53 H53 . . 119.200000 ?
C53 C54 C49 . . 118.07(14) ?
C53 C54 C56 . . 120.18(13) ?
C49 C54 C56 . . 121.75(13) ?
C50 C55 H55A . . 109.500000 ?
C50 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
C50 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
C54 C56 H56A . . 109.500000 ?
C54 C56 H56B . . 109.500000 ?
H56A C56 H56B . . 109.500000 ?
C54 C56 H56C . . 109.500000 ?
H56A C56 H56C . . 109.500000 ?
H56B C56 H56C . . 109.500000 ?
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 C1 . 2.1800(11) ?
Sb1 S2 . 2.4382(3) ?
Sb1 S1 . 2.5163(3) ?
Sb2 C29 . 2.1817(12) ?
Sb2 S4 . 2.4407(3) ?
Sb2 S3 . 2.5187(3) ?
S1 C13 . 1.7811(12) ?
S2 C21 . 1.7842(12) ?
S3 C41 . 1.7818(12) ?
S4 C49 . 1.7848(12) ?
N1 C8 . 1.4630(16) ?
N1 C9 . 1.4632(16) ?
N1 C7 . 1.4666(16) ?
N2 C12 . 1.4534(16) ?
N2 C11 . 1.4581(15) ?
N2 C10 . 1.4650(14) ?
N3 C35 . 1.4670(18) ?
N3 C36 . 1.4675(17) ?
N3 C37 . 1.4690(16) ?
N4 C40 . 1.4519(16) ?
N4 C39 . 1.4554(16) ?
N4 C38 . 1.4670(14) ?
C1 C6 . 1.3995(16) ?
C1 C2 . 1.4123(16) ?
C2 C3 . 1.3901(17) ?
C2 C7 . 1.5057(17) ?
C3 C4 . 1.3942(18) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.3889(17) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.4026(15) ?
C5 H5 . 0.950000 ?
C6 C10 . 1.5122(16) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 C18 . 1.4041(16) ?
C13 C14 . 1.4095(16) ?
C14 C15 . 1.3955(18) ?
C14 C19 . 1.5050(17) ?
C15 C16 . 1.3878(19) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.3862(18) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.3924(16) ?
C17 H17 . 0.950000 ?
C18 C20 . 1.5022(17) ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 C26 . 1.4068(17) ?
C21 C22 . 1.4077(16) ?
C22 C23 . 1.3901(18) ?
C22 C27 . 1.4999(19) ?
C23 C24 . 1.390(2) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.389(2) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.3925(17) ?
C25 H25 . 0.950000 ?
C26 C28 . 1.5051(17) ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 C34 . 1.4012(16) ?
C29 C30 . 1.4092(16) ?
C30 C31 . 1.3909(17) ?
C30 C35 . 1.5100(18) ?
C31 C32 . 1.3898(19) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.3902(17) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.4021(16) ?
C33 H33 . 0.950000 ?
C34 C38 . 1.5134(16) ?
C35 H35A . 0.990000 ?
C35 H35B . 0.990000 ?
C36 H36A . 0.980000 ?
C36 H36B . 0.980000 ?
C36 H36C . 0.980000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C41 C42 . 1.4061(17) ?
C41 C46 . 1.4076(16) ?
C42 C43 . 1.3949(18) ?
C42 C47 . 1.5057(18) ?
C43 C44 . 1.3885(19) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.3852(19) ?
C44 H44 . 0.950000 ?
C45 C46 . 1.3943(16) ?
C45 H45 . 0.950000 ?
C46 C48 . 1.5023(17) ?
C47 H47A . 0.980000 ?
C47 H47B . 0.980000 ?
C47 H47C . 0.980000 ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
C49 C50 . 1.4035(18) ?
C49 C54 . 1.4089(17) ?
C50 C51 . 1.3943(17) ?
C50 C55 . 1.4990(18) ?
C51 C52 . 1.387(2) ?
C51 H51 . 0.950000 ?
C52 C53 . 1.384(2) ?
C52 H52 . 0.950000 ?
C53 C54 . 1.393(2) ?
C53 H53 . 0.950000 ?
C54 C56 . 1.501(2) ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C56 H56A . 0.980000 ?
C56 H56B . 0.980000 ?
C56 H56C . 0.980000 ?
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
C6 C1 C2 C3 . . . . 1.13(17) ?
Sb1 C1 C2 C3 . . . . 177.37(9) ?
C6 C1 C2 C7 . . . . -175.64(10) ?
Sb1 C1 C2 C7 . . . . 0.59(14) ?
C1 C2 C3 C4 . . . . -1.28(18) ?
C7 C2 C3 C4 . . . . 175.50(11) ?
C2 C3 C4 C5 . . . . 0.18(19) ?
C3 C4 C5 C6 . . . . 1.09(18) ?
C2 C1 C6 C5 . . . . 0.12(16) ?
Sb1 C1 C6 C5 . . . . -175.58(8) ?
C2 C1 C6 C10 . . . . 177.65(10) ?
Sb1 C1 C6 C10 . . . . 1.95(16) ?
C4 C5 C6 C1 . . . . -1.23(17) ?
C4 C5 C6 C10 . . . . -178.97(11) ?
C8 N1 C7 C2 . . . . 64.15(13) ?
C9 N1 C7 C2 . . . . -172.59(10) ?
C3 C2 C7 N1 . . . . -127.58(12) ?
C1 C2 C7 N1 . . . . 49.24(15) ?
C12 N2 C10 C6 . . . . 170.88(10) ?
C11 N2 C10 C6 . . . . -67.74(12) ?
C1 C6 C10 N2 . . . . 135.26(11) ?
C5 C6 C10 N2 . . . . -47.13(13) ?
Sb1 S1 C13 C18 . . . . -99.54(9) ?
Sb1 S1 C13 C14 . . . . 82.98(9) ?
C18 C13 C14 C15 . . . . -1.68(17) ?
S1 C13 C14 C15 . . . . 175.78(9) ?
C18 C13 C14 C19 . . . . 178.78(11) ?
S1 C13 C14 C19 . . . . -3.76(16) ?
C13 C14 C15 C16 . . . . 0.13(18) ?
C19 C14 C15 C16 . . . . 179.69(12) ?
C14 C15 C16 C17 . . . . 1.10(19) ?
C15 C16 C17 C18 . . . . -0.80(19) ?
C16 C17 C18 C13 . . . . -0.71(18) ?
C16 C17 C18 C20 . . . . 178.19(11) ?
C14 C13 C18 C17 . . . . 1.96(17) ?
S1 C13 C18 C17 . . . . -175.50(9) ?
C14 C13 C18 C20 . . . . -176.90(11) ?
S1 C13 C18 C20 . . . . 5.65(16) ?
Sb1 S2 C21 C26 . . . . 106.40(9) ?
Sb1 S2 C21 C22 . . . . -78.56(10) ?
C26 C21 C22 C23 . . . . 0.14(19) ?
S2 C21 C22 C23 . . . . -174.81(10) ?
C26 C21 C22 C27 . . . . 178.46(12) ?
S2 C21 C22 C27 . . . . 3.52(17) ?
C21 C22 C23 C24 . . . . 1.4(2) ?
C27 C22 C23 C24 . . . . -176.94(14) ?
C22 C23 C24 C25 . . . . -2.0(2) ?
C23 C24 C25 C26 . . . . 1.0(2) ?
C24 C25 C26 C21 . . . . 0.49(19) ?
C24 C25 C26 C28 . . . . 179.37(13) ?
C22 C21 C26 C25 . . . . -1.08(18) ?
S2 C21 C26 C25 . . . . 173.91(9) ?
C22 C21 C26 C28 . . . . -179.92(12) ?
S2 C21 C26 C28 . . . . -4.93(16) ?
C34 C29 C30 C31 . . . . -2.39(18) ?
Sb2 C29 C30 C31 . . . . -179.91(9) ?
C34 C29 C30 C35 . . . . 173.55(11) ?
Sb2 C29 C30 C35 . . . . -3.97(14) ?
C29 C30 C31 C32 . . . . 1.48(19) ?
C35 C30 C31 C32 . . . . -174.44(12) ?
C30 C31 C32 C33 . . . . 0.63(19) ?
C31 C32 C33 C34 . . . . -1.82(19) ?
C30 C29 C34 C33 . . . . 1.21(17) ?
Sb2 C29 C34 C33 . . . . 178.34(8) ?
C30 C29 C34 C38 . . . . -174.26(11) ?
Sb2 C29 C34 C38 . . . . 2.87(17) ?
C32 C33 C34 C29 . . . . 0.88(17) ?
C32 C33 C34 C38 . . . . 176.71(11) ?
C36 N3 C35 C30 . . . . 170.81(10) ?
C37 N3 C35 C30 . . . . -65.40(13) ?
C31 C30 C35 N3 . . . . 130.85(12) ?
C29 C30 C35 N3 . . . . -45.14(15) ?
C40 N4 C38 C34 . . . . -165.84(10) ?
C39 N4 C38 C34 . . . . 72.00(12) ?
C29 C34 C38 N4 . . . . -141.03(11) ?
C33 C34 C38 N4 . . . . 43.37(14) ?
Sb2 S3 C41 C42 . . . . -85.47(9) ?
Sb2 S3 C41 C46 . . . . 96.81(9) ?
C46 C41 C42 C43 . . . . 0.09(18) ?
S3 C41 C42 C43 . . . . -177.62(9) ?
C46 C41 C42 C47 . . . . 179.25(11) ?
S3 C41 C42 C47 . . . . 1.55(16) ?
C41 C42 C43 C44 . . . . 0.81(19) ?
C47 C42 C43 C44 . . . . -178.37(12) ?
C42 C43 C44 C45 . . . . -0.8(2) ?
C43 C44 C45 C46 . . . . -0.1(2) ?
C44 C45 C46 C41 . . . . 0.92(18) ?
C44 C45 C46 C48 . . . . -178.51(12) ?
C42 C41 C46 C45 . . . . -0.93(17) ?
S3 C41 C46 C45 . . . . 176.76(9) ?
C42 C41 C46 C48 . . . . 178.49(11) ?
S3 C41 C46 C48 . . . . -3.82(16) ?
Sb2 S4 C49 C50 . . . . -105.27(9) ?
Sb2 S4 C49 C54 . . . . 78.42(10) ?
C54 C49 C50 C51 . . . . 0.01(18) ?
S4 C49 C50 C51 . . . . -176.28(10) ?
C54 C49 C50 C55 . . . . 179.53(12) ?
S4 C49 C50 C55 . . . . 3.24(16) ?
C49 C50 C51 C52 . . . . -0.6(2) ?
C55 C50 C51 C52 . . . . 179.82(13) ?
C50 C51 C52 C53 . . . . 0.2(2) ?
C51 C52 C53 C54 . . . . 0.9(2) ?
C52 C53 C54 C49 . . . . -1.5(2) ?
C52 C53 C54 C56 . . . . 177.66(14) ?
C50 C49 C54 C53 . . . . 1.03(18) ?
S4 C49 C54 C53 . . . . 177.25(10) ?
C50 C49 C54 C56 . . . . -178.10(12) ?
S4 C49 C54 C56 . . . . -1.88(17) ?
