#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:54:42 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135610.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_4135610
loop_
_publ_author_name
'Siddiqui, Mujahuddin M.'
'Sarkar, Samir Kumar'
'Nazish, Mohd'
'Morganti, Massimiliano'
'Köhler, Christian'
'Cai, Jiali'
'Zhao, Lili'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Frenking, Gernot'
'Roesky, Herbert W.'
_publ_section_title
;
 Donor-Stabilized Antimony(I) and Bismuth(I) Ions: Heavier Valence
 Isoelectronic Analogues of Carbones.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1301
_journal_page_last               1306
_journal_paper_doi               10.1021/jacs.0c12084
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         '(C40 H62 N2 Sb), (C F3 O3 S), 0.5 (C7 H8)'
_chemical_formula_sum            'C44.5 H66 F3 N2 O3 S Sb'
_chemical_formula_weight         887.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.189(2)
_cell_length_b                   15.330(2)
_cell_length_c                   32.284(4)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.075
_cell_measurement_theta_min      2.2845
_cell_volume                     4544.9(13)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            80806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         1.262
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10055
_refine_ls_number_restraints     2052
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+4.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8433
_reflns_number_total             10055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12084_si_003.cif
_cod_data_source_block           gross2klein
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44.50 H66 F3 N2 O3 S Sb'
_cod_database_code               4135610
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.37212(2) 0.58833(2) 0.64232(2) 0.01981(4) Uani 1 1 d . . . . .
C1 C 0.44252(19) 0.45566(13) 0.64976(6) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.44947(16) 0.42838(10) 0.68862(5) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.30471(16) 0.69957(10) 0.56975(4) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.5200(2) 0.39071(13) 0.62231(6) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.6034(2) 0.33320(14) 0.65418(6) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.604859 0.271877 0.644587 0.030 Uiso 1 1 calc R U . . .
H3AB H 0.705185 0.353738 0.657982 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4106(2) 0.26882(14) 0.70085(7) 0.0280(4) Uani 1 1 d . . . . .
H7A H 0.339981 0.269609 0.677401 0.042 Uiso 1 1 calc R U . . .
H7B H 0.360145 0.279207 0.726629 0.042 Uiso 1 1 calc R U . . .
H7C H 0.459005 0.211869 0.702243 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6284(2) 0.43776(14) 0.59461(6) 0.0292(5) Uani 1 1 d . . . . .
H5A H 0.682551 0.394533 0.578945 0.044 Uiso 1 1 calc R U . . .
H5B H 0.696583 0.472179 0.611977 0.044 Uiso 1 1 calc R U . . .
H5C H 0.574992 0.476491 0.575306 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5241(2) 0.34014(13) 0.69507(6) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.4101(2) 0.33667(14) 0.59613(6) 0.0294(5) Uani 1 1 d . . . . .
H6A H 0.355386 0.375242 0.577026 0.044 Uiso 1 1 calc R U . . .
H6B H 0.342493 0.307444 0.614412 0.044 Uiso 1 1 calc R U . . .
H6C H 0.462145 0.292857 0.580245 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6355(2) 0.55352(14) 0.73812(6) 0.0249(4) Uani 1 1 d . . . . .
H15 H 0.666794 0.515713 0.714808 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2373(2) 0.46672(13) 0.73016(6) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.1831(2) 0.51248(14) 0.76370(6) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.083101 0.506492 0.769695 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2697(2) 0.56592(13) 0.78832(6) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.229783 0.594951 0.811318 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4146(2) 0.57743(13) 0.77966(6) 0.0239(4) Uani 1 1 d . . . . .
H11 H 0.473098 0.615579 0.796395 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4764(2) 0.53357(12) 0.74650(6) 0.0195(4) Uani 1 1 d . . . . .
C9 C 0.38669(19) 0.47677(12) 0.72267(5) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.6289(2) 0.34032(14) 0.73247(6) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.670583 0.281913 0.736313 0.040 Uiso 1 1 calc R U . . .
H8B H 0.576598 0.356815 0.757221 0.040 Uiso 1 1 calc R U . . .
H8C H 0.707188 0.382337 0.728027 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3824(2) 0.76575(13) 0.59423(6) 0.0222(4) Uani 1 1 d . . . . .
C28 C 0.3409(2) 0.74095(14) 0.49600(6) 0.0264(4) Uani 1 1 d . . . . .
H28A H 0.291727 0.749080 0.468838 0.040 Uiso 1 1 calc R U . . .
H28B H 0.408511 0.691683 0.494726 0.040 Uiso 1 1 calc R U . . .
H28C H 0.394931 0.793996 0.503646 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1300(2) 0.80226(14) 0.53154(6) 0.0279(5) Uani 1 1 d . . . . .
H27A H 0.081585 0.813511 0.504531 0.042 Uiso 1 1 calc R U . . .
H27B H 0.189170 0.852938 0.539818 0.042 Uiso 1 1 calc R U . . .
H27C H 0.056502 0.791752 0.552233 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1048(2) 0.50355(14) 0.56489(6) 0.0278(4) Uani 1 1 d . . . . .
H26A H 0.047419 0.475029 0.542604 0.042 Uiso 1 1 calc R U . . .
H26B H 0.039894 0.536825 0.582424 0.042 Uiso 1 1 calc R U . . .
H26C H 0.156275 0.459231 0.581672 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3194(2) 0.51433(14) 0.51857(6) 0.0274(4) Uani 1 1 d . . . . .
H25A H 0.262825 0.484701 0.496449 0.041 Uiso 1 1 calc R U . . .
H25B H 0.372911 0.470985 0.535425 0.041 Uiso 1 1 calc R U . . .
H25C H 0.388499 0.554716 0.506311 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2275(2) 0.72236(13) 0.52847(6) 0.0211(4) Uani 1 1 d . . . . .
C23 C 0.1396(2) 0.63926(13) 0.52101(6) 0.0232(4) Uani 1 1 d . . . . .
H23A H 0.135533 0.624615 0.491121 0.028 Uiso 1 1 calc R U . . .
H23B H 0.038833 0.647259 0.530213 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2159(2) 0.56549(13) 0.54607(6) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.30188(19) 0.61607(13) 0.57947(5) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.0574(2) 0.34128(16) 0.72847(7) 0.0348(5) Uani 1 1 d . . . . .
H20A H -0.004090 0.305438 0.709805 0.052 Uiso 1 1 calc R U . . .
H20B H -0.002839 0.368373 0.749365 0.052 Uiso 1 1 calc R U . . .
H20C H 0.131704 0.304477 0.742231 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0144(2) 0.47081(18) 0.68224(7) 0.0394(6) Uani 1 1 d . . . . .
H19A H 0.061104 0.518596 0.667543 0.059 Uiso 1 1 calc R U . . .
H19B H -0.048640 0.494896 0.703266 0.059 Uiso 1 1 calc R U . . .
H19C H -0.044169 0.435839 0.662456 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3051(2) 0.81570(16) 0.62272(7) 0.0325(5) Uani 1 1 d . . . . .
C31 C 0.3811(3) 0.8822(2) 0.64363(9) 0.0589(9) Uani 1 1 d . . . . .
H31 H 0.331819 0.917406 0.662897 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5260(3) 0.8979(2) 0.63691(11) 0.0691(11) Uani 1 1 d . . . . .
H32 H 0.574557 0.944791 0.650770 0.083 Uiso 1 1 calc R U . . .
C33 C 0.6006(3) 0.84587(19) 0.61022(9) 0.0496(7) Uani 1 1 d . . . . .
H33 H 0.701037 0.856695 0.606431 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5325(2) 0.77770(15) 0.58860(7) 0.0286(5) Uani 1 1 d . . . . .
C35 C 0.1473(2) 0.80033(16) 0.63384(7) 0.0337(5) Uani 1 1 d . . . . .
H35 H 0.106443 0.752197 0.616061 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0530(3) 0.88224(17) 0.62688(8) 0.0405(6) Uani 1 1 d . . . . .
H36A H 0.062985 0.903148 0.598436 0.061 Uiso 1 1 calc R U . . .
H36B H 0.085179 0.927858 0.646405 0.061 Uiso 1 1 calc R U . . .
H36C H -0.049133 0.867911 0.631372 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1376(3) 0.7735(2) 0.67962(7) 0.0511(7) Uani 1 1 d . . . . .
H37A H 0.037700 0.755496 0.685042 0.077 Uiso 1 1 calc R U . . .
H37B H 0.164628 0.823094 0.697422 0.077 Uiso 1 1 calc R U . . .
H37C H 0.204199 0.724779 0.685528 0.077 Uiso 1 1 calc R U . . .
C38 C 0.6267(2) 0.71782(14) 0.56299(7) 0.0280(5) Uani 1 1 d . . . . .
H38 H 0.562600 0.671873 0.550080 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7037(2) 0.76560(17) 0.52831(8) 0.0405(6) Uani 1 1 d . . . . .
H39A H 0.760372 0.723716 0.512565 0.061 Uiso 1 1 calc R U . . .
H39B H 0.769002 0.810061 0.540403 0.061 Uiso 1 1 calc R U . . .
H39C H 0.631008 0.793591 0.509773 0.061 Uiso 1 1 calc R U . . .
C40 C 0.7416(2) 0.67260(16) 0.59134(7) 0.0349(5) Uani 1 1 d . . . . .
H40A H 0.792561 0.628230 0.575508 0.052 Uiso 1 1 calc R U . . .
H40B H 0.693599 0.644821 0.614550 0.052 Uiso 1 1 calc R U . . .
H40C H 0.811740 0.715929 0.602031 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7342(2) 0.53422(18) 0.77666(7) 0.0392(6) Uani 1 1 d . . . . .
H16A H 0.721591 0.473303 0.785016 0.059 Uiso 1 1 calc R U . . .
H16B H 0.707561 0.572765 0.799390 0.059 Uiso 1 1 calc R U . . .
H16C H 0.836095 0.544308 0.770054 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6555(2) 0.64933(15) 0.72579(7) 0.0341(5) Uani 1 1 d . . . . .
H17A H 0.757174 0.659427 0.718944 0.051 Uiso 1 1 calc R U . . .
H17B H 0.630085 0.687070 0.748942 0.051 Uiso 1 1 calc R U . . .
H17C H 0.591956 0.662682 0.701597 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1319(2) 0.41283(15) 0.70335(6) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.188270 0.383962 0.681228 0.034 Uiso 1 1 calc R U . . .
S1' S -0.0224(5) 1.2275(3) 0.61332(15) 0.0292(7) Uani 0.518(2) 1 d D U P A 1
C1' C 0.0934(5) 1.1506(3) 0.58751(13) 0.0377(9) Uani 0.518(2) 1 d D U P A 1
O1' O 0.0841(5) 1.2835(4) 0.63323(16) 0.0640(14) Uani 0.518(2) 1 d D U P A 1
O2' O -0.1072(8) 1.2693(5) 0.5808(2) 0.0429(15) Uani 0.518(2) 1 d D U P A 1
O3' O -0.1082(7) 1.1740(4) 0.64023(18) 0.0658(15) Uani 0.518(2) 1 d D U P A 1
F1' F 0.1724(4) 1.1902(2) 0.55898(9) 0.0539(9) Uani 0.518(2) 1 d D U P A 1
F2' F 0.1854(4) 1.1100(3) 0.61339(10) 0.0694(11) Uani 0.518(2) 1 d D U P A 1
F3' F 0.0120(7) 1.0911(3) 0.56421(14) 0.0590(12) Uani 0.518(2) 1 d D U P A 1
S2' S -0.030(2) 1.2275(11) 0.6177(5) 0.0409(19) Uani 0.130(2) 1 d D U P B 2
C2' C -0.0133(17) 1.1293(10) 0.5856(4) 0.0454(18) Uani 0.130(2) 1 d D U P B 2
O4' O -0.119(3) 1.2029(15) 0.6516(6) 0.037(4) Uani 0.130(2) 1 d D U P B 2
O5' O 0.116(2) 1.2426(16) 0.6329(8) 0.043(3) Uani 0.130(2) 1 d D U P B 2
O6' O -0.083(3) 1.2889(14) 0.5877(7) 0.034(3) Uani 0.130(2) 1 d D U P B 2
F4' F -0.1379(18) 1.1028(13) 0.5664(6) 0.059(3) Uani 0.130(2) 1 d D U P B 2
F5' F 0.0418(18) 1.0652(8) 0.6086(4) 0.059(3) Uani 0.130(2) 1 d D U P B 2
F6' F 0.0839(17) 1.1445(11) 0.5546(4) 0.064(3) Uani 0.130(2) 1 d D U P B 2
S3' S -0.0289(14) 1.2165(8) 0.6129(4) 0.0443(17) Uani 0.193(2) 1 d D U P C 3
C3' C -0.0876(14) 1.1080(8) 0.5936(4) 0.0538(19) Uani 0.193(2) 1 d D U P C 3
O7' O -0.1190(17) 1.2260(9) 0.6477(5) 0.046(3) Uani 0.193(2) 1 d D U P C 3
O8' O 0.1180(11) 1.1896(8) 0.6221(3) 0.043(2) Uani 0.193(2) 1 d D U P C 3
O9' O -0.0490(16) 1.2696(10) 0.5760(5) 0.047(3) Uani 0.193(2) 1 d D U P C 3
F7' F -0.2011(14) 1.1163(7) 0.5689(4) 0.064(3) Uani 0.193(2) 1 d D U P C 3
F8' F -0.1208(12) 1.0518(8) 0.6231(4) 0.062(3) Uani 0.193(2) 1 d D U P C 3
F9' F 0.0349(16) 1.0757(10) 0.5778(4) 0.067(3) Uani 0.193(2) 1 d D U P C 3
S4' S 0.0041(6) 1.2302(4) 0.59663(17) 0.0326(11) Uani 0.159(2) 1 d D U P D 4
C4' C -0.1136(13) 1.1294(8) 0.5962(4) 0.0493(17) Uani 0.159(2) 1 d D U P D 4
O10' O -0.1152(17) 1.2897(11) 0.6005(5) 0.058(3) Uani 0.159(2) 1 d D U P D 4
O11' O 0.1015(19) 1.2226(14) 0.6319(5) 0.045(3) Uani 0.159(2) 1 d D U P D 4
O12' O 0.0637(14) 1.2419(9) 0.5583(3) 0.058(3) Uani 0.159(2) 1 d D U P D 4
F10' F -0.2640(12) 1.1293(7) 0.5889(4) 0.060(2) Uani 0.159(2) 1 d D U P D 4
F11' F -0.0647(18) 1.0627(9) 0.6195(5) 0.064(3) Uani 0.159(2) 1 d D U P D 4
F12' F -0.0880(19) 1.0843(9) 0.5597(4) 0.060(3) Uani 0.159(2) 1 d D U P D 4
C1T C -0.4956(14) 1.0504(7) 0.5639(4) 0.072(2) Uani 0.283(4) 1 d D U P D -4
C2T C -0.595(2) 1.0272(13) 0.5332(5) 0.073(3) Uani 0.283(4) 1 d D U P D -4
H2T H -0.695981 1.033504 0.537035 0.088 Uiso 0.283(4) 1 calc R U P D -4
C3T C -0.5436(16) 0.9940(14) 0.4959(5) 0.070(3) Uani 0.283(4) 1 d D U P D -4
H3T H -0.609692 0.975939 0.474285 0.084 Uiso 0.283(4) 1 calc R U P D -4
C4T C -0.3948(15) 0.9882(12) 0.4914(5) 0.067(3) Uani 0.283(4) 1 d D U P D -4
H4T H -0.358287 0.970164 0.465624 0.080 Uiso 0.283(4) 1 calc R U P D -4
C5T C -0.3006(13) 1.0077(7) 0.5231(4) 0.065(2) Uani 0.283(4) 1 d D U P D -4
H5T H -0.199211 0.999090 0.520051 0.078 Uiso 0.283(4) 1 calc R U P D -4
C6T C -0.3497(14) 1.0397(9) 0.5594(4) 0.069(2) Uani 0.283(4) 1 d D U P D -4
H6T H -0.282796 1.054425 0.581416 0.083 Uiso 0.283(4) 1 calc R U P D -4
C7T C -0.551(2) 1.0861(10) 0.6050(5) 0.098(4) Uani 0.283(4) 1 d D U P D -4
H7TA H -0.467612 1.099698 0.623729 0.147 Uiso 0.283(4) 1 calc R U P D -4
H7TB H -0.607788 1.139243 0.599635 0.147 Uiso 0.283(4) 1 calc R U P D -4
H7TC H -0.612278 1.042241 0.617865 0.147 Uiso 0.283(4) 1 calc R U P D -4
C1T' C -0.463(2) 1.0111(16) 0.5145(6) 0.067(2) Uani 0.217(4) 1 d D U P D -3
C2T' C -0.609(2) 1.0201(15) 0.5212(6) 0.075(3) Uani 0.217(4) 1 d D U P D -3
H2T' H -0.681464 1.002374 0.501354 0.090 Uiso 0.217(4) 1 calc R U P D -3
C3T' C -0.6431(19) 1.0566(10) 0.5587(5) 0.081(3) Uani 0.217(4) 1 d D U P D -3
H3T' H -0.742169 1.062342 0.565691 0.097 Uiso 0.217(4) 1 calc R U P D -3
C4T' C -0.5358(19) 1.0845(13) 0.5857(6) 0.082(3) Uani 0.217(4) 1 d D U P D -3
H4T' H -0.564148 1.114873 0.609792 0.098 Uiso 0.217(4) 1 calc R U P D -3
C5T' C -0.3892(18) 1.0719(9) 0.5806(5) 0.074(2) Uani 0.217(4) 1 d D U P D -3
H5T' H -0.317468 1.087114 0.601253 0.089 Uiso 0.217(4) 1 calc R U P D -3
C6T' C -0.3540(18) 1.0349(12) 0.5425(5) 0.067(2) Uani 0.217(4) 1 d D U P D -3
H6T' H -0.254989 1.026284 0.535994 0.081 Uiso 0.217(4) 1 calc R U P D -3
C7T' C -0.424(3) 0.971(2) 0.4715(8) 0.067(4) Uani 0.217(4) 1 d D U P D -3
H7TD H -0.514563 0.958187 0.455596 0.101 Uiso 0.217(4) 1 calc R U P D -3
H7TE H -0.366767 1.013468 0.456227 0.101 Uiso 0.217(4) 1 calc R U P D -3
H7TF H -0.368221 0.917638 0.475869 0.101 Uiso 0.217(4) 1 calc R U P D -3
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 C21 111.87(7) . . ?
N1 C1 C2 109.67(16) . . ?
N1 C1 Sb1 114.24(13) . . ?
C2 C1 Sb1 134.33(13) . . ?
C1 N1 C9 123.10(16) . . ?
C1 N1 C4 114.59(15) . . ?
C9 N1 C4 122.27(14) . . ?
C21 N2 C29 124.06(16) . . ?
C21 N2 C24 114.67(15) . . ?
C29 N2 C24 121.15(15) . . ?
C1 C2 C6 111.09(16) . . ?
C1 C2 C3 102.56(15) . . ?
C6 C2 C3 111.18(17) . . ?
C1 C2 C5 110.85(16) . . ?
C6 C2 C5 111.04(17) . . ?
C3 C2 C5 109.84(16) . . ?
C4 C3 C2 107.14(15) . . ?
C8 C4 C7 108.71(16) . . ?
C8 C4 N1 112.09(16) . . ?
C7 C4 N1 110.25(15) . . ?
C8 C4 C3 112.14(16) . . ?
C7 C4 C3 113.77(17) . . ?
N1 C4 C3 99.71(14) . . ?
C10 C15 C17 111.21(17) . . ?
C10 C15 C16 110.97(17) . . ?
C17 C15 C16 108.71(18) . . ?
C13 C14 C9 116.99(19) . . ?
C13 C14 C18 118.49(17) . . ?
C9 C14 C18 124.47(18) . . ?
C12 C13 C14 122.17(18) . . ?
C13 C12 C11 120.06(18) . . ?
C12 C11 C10 120.9(2) . . ?
C11 C10 C9 117.91(17) . . ?
C11 C10 C15 117.11(18) . . ?
C9 C10 C15 124.94(16) . . ?
C10 C9 C14 121.90(17) . . ?
C10 C9 N1 119.03(15) . . ?
C14 C9 N1 119.06(17) . . ?
C30 C29 C34 122.15(19) . . ?
C30 C29 N2 118.94(17) . . ?
C34 C29 N2 118.91(17) . . ?
C23 C24 C27 111.90(16) . . ?
C23 C24 N2 100.02(15) . . ?
C27 C24 N2 112.54(15) . . ?
C23 C24 C28 114.68(16) . . ?
C27 C24 C28 108.12(17) . . ?
N2 C24 C28 109.49(15) . . ?
C24 C23 C22 107.54(15) . . ?
C21 C22 C26 111.68(16) . . ?
C21 C22 C25 110.56(16) . . ?
C26 C22 C25 110.26(17) . . ?
C21 C22 C23 102.26(16) . . ?
C26 C22 C23 111.40(16) . . ?
C25 C22 C23 110.45(16) . . ?
N2 C21 C22 109.81(16) . . ?
N2 C21 Sb1 114.15(13) . . ?
C22 C21 Sb1 134.21(14) . . ?
C31 C30 C29 117.2(2) . . ?
C31 C30 C35 117.6(2) . . ?
C29 C30 C35 125.16(19) . . ?
C32 C31 C30 121.4(2) . . ?
C33 C32 C31 120.2(2) . . ?
C32 C33 C34 121.6(2) . . ?
C33 C34 C29 117.2(2) . . ?
C33 C34 C38 118.04(19) . . ?
C29 C34 C38 124.64(19) . . ?
C30 C35 C36 112.0(2) . . ?
C30 C35 C37 110.83(19) . . ?
C36 C35 C37 107.87(19) . . ?
C34 C38 C39 113.20(19) . . ?
C34 C38 C40 109.85(18) . . ?
C39 C38 C40 109.01(17) . . ?
C14 C18 C20 111.95(17) . . ?
C14 C18 C19 111.2(2) . . ?
C20 C18 C19 109.05(17) . . ?
O2' S1' O1' 113.9(5) . . ?
O2' S1' O3' 113.5(5) . . ?
O1' S1' O3' 116.5(5) . . ?
O2' S1' C1' 105.4(4) . . ?
O1' S1' C1' 101.1(3) . . ?
O3' S1' C1' 104.4(4) . . ?
F2' C1' F1' 107.4(4) . . ?
F2' C1' F3' 110.7(4) . . ?
F1' C1' F3' 102.7(4) . . ?
F2' C1' S1' 112.9(3) . . ?
F1' C1' S1' 111.3(4) . . ?
F3' C1' S1' 111.3(4) . . ?
O6' S2' O5' 115.0(16) . . ?
O6' S2' O4' 119.9(16) . . ?
O5' S2' O4' 109.4(15) . . ?
O6' S2' C2' 101.1(12) . . ?
O5' S2' C2' 103.4(13) . . ?
O4' S2' C2' 105.9(13) . . ?
F5' C2' F4' 109.7(14) . . ?
F5' C2' F6' 106.7(13) . . ?
F4' C2' F6' 106.1(14) . . ?
F5' C2' S2' 109.3(11) . . ?
F4' C2' S2' 114.9(12) . . ?
F6' C2' S2' 109.7(12) . . ?
O7' S3' O8' 115.8(11) . . ?
O7' S3' O9' 122.0(12) . . ?
O8' S3' O9' 115.1(11) . . ?
O7' S3' C3' 100.8(10) . . ?
O8' S3' C3' 94.2(8) . . ?
O9' S3' C3' 101.5(10) . . ?
F7' C3' F8' 107.7(11) . . ?
F7' C3' F9' 118.0(13) . . ?
F8' C3' F9' 104.4(11) . . ?
F7' C3' S3' 109.8(9) . . ?
F8' C3' S3' 114.3(10) . . ?
F9' C3' S3' 102.8(10) . . ?
O12' S4' O11' 117.9(11) . . ?
O12' S4' O10' 108.9(9) . . ?
O11' S4' O10' 116.2(12) . . ?
O12' S4' C4' 110.1(7) . . ?
O11' S4' C4' 106.4(9) . . ?
O10' S4' C4' 94.7(9) . . ?
F11' C4' F12' 91.9(12) . . ?
F11' C4' F10' 114.0(12) . . ?
F12' C4' F10' 93.0(11) . . ?
F11' C4' S4' 116.2(10) . . ?
F12' C4' S4' 107.4(10) . . ?
F10' C4' S4' 124.5(9) . . ?
C4' F10' C6T 119.6(10) . . ?
C2T C1T C6T 121.5(12) . . ?
C2T C1T C7T 119.1(12) . . ?
C6T C1T C7T 119.4(12) . . ?
C1T C2T C3T 118.9(14) . . ?
C4T C3T C2T 118.3(13) . . ?
C5T C4T C3T 121.1(12) . . ?
C4T C5T C6T 120.6(12) . . ?
C5T C6T C1T 119.4(11) . . ?
C5T C6T F10' 124.6(10) . . ?
C1T C6T F10' 105.1(10) . . ?
C6T' C1T' C2T' 124.2(14) . . ?
C6T' C1T' C7T' 120.3(14) . . ?
C2T' C1T' C7T' 115.5(13) . . ?
C1T' C2T' C3T' 115.7(15) . . ?
C4T' C3T' C2T' 120.4(14) . . ?
C3T' C4T' C5T' 124.6(14) . . ?
C4T' C5T' C6T' 114.7(13) . . ?
C1T' C6T' C5T' 119.9(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.145(2) . ?
Sb1 C21 2.1498(18) . ?
C1 N1 1.322(2) . ?
C1 C2 1.526(3) . ?
N1 C9 1.462(2) . ?
N1 C4 1.527(2) . ?
N2 C21 1.318(2) . ?
N2 C29 1.457(2) . ?
N2 C24 1.528(2) . ?
C2 C6 1.537(3) . ?
C2 C3 1.539(3) . ?
C2 C5 1.541(3) . ?
C3 C4 1.534(3) . ?
C7 C4 1.526(3) . ?
C4 C8 1.518(3) . ?
C15 C10 1.527(3) . ?
C15 C17 1.534(3) . ?
C15 C16 1.542(3) . ?
C14 C13 1.397(3) . ?
C14 C9 1.411(2) . ?
C14 C18 1.520(3) . ?
C13 C12 1.375(3) . ?
C12 C11 1.382(3) . ?
C11 C10 1.401(3) . ?
C10 C9 1.409(3) . ?
C29 C30 1.408(3) . ?
C29 C34 1.410(3) . ?
C28 C24 1.530(3) . ?
C27 C24 1.523(3) . ?
C26 C22 1.535(3) . ?
C25 C22 1.539(3) . ?
C24 C23 1.523(3) . ?
C23 C22 1.544(3) . ?
C22 C21 1.526(3) . ?
C20 C18 1.539(3) . ?
C19 C18 1.539(3) . ?
C30 C31 1.396(3) . ?
C30 C35 1.524(3) . ?
C31 C32 1.378(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.393(3) . ?
C34 C38 1.525(3) . ?
C35 C36 1.538(3) . ?
C35 C37 1.540(3) . ?
C38 C39 1.532(3) . ?
C38 C40 1.537(3) . ?
S1' O2' 1.436(6) . ?
S1' O1' 1.437(5) . ?
S1' O3' 1.448(6) . ?
S1' C1' 1.811(6) . ?
C1' F2' 1.323(5) . ?
C1' F1' 1.338(5) . ?
C1' F3' 1.386(7) . ?
S2' O6' 1.426(13) . ?
S2' O5' 1.429(13) . ?
S2' O4' 1.439(13) . ?
S2' C2' 1.836(14) . ?
C2' F5' 1.322(12) . ?
C2' F4' 1.344(13) . ?
C2' F6' 1.387(13) . ?
S3' O7' 1.426(12) . ?
S3' O8' 1.432(12) . ?
S3' O9' 1.449(12) . ?
S3' C3' 1.851(13) . ?
C3' F7' 1.295(11) . ?
C3' F8' 1.329(11) . ?
C3' F9' 1.347(12) . ?
S4' O12' 1.384(10) . ?
S4' O11' 1.428(11) . ?
S4' O10' 1.434(11) . ?
S4' C4' 1.887(12) . ?
C4' F11' 1.337(12) . ?
C4' F12' 1.393(13) . ?
C4' F10' 1.393(12) . ?
F10' C6T 1.833(18) . ?
C1T C2T 1.369(14) . ?
C1T C6T 1.364(12) . ?
C1T C7T 1.538(17) . ?
C2T C3T 1.402(14) . ?
C3T C4T 1.383(13) . ?
C4T C5T 1.350(14) . ?
C5T C6T 1.361(12) . ?
C1T' C6T' 1.371(14) . ?
C1T' C2T' 1.373(14) . ?
C1T' C7T' 1.57(2) . ?
C2T' C3T' 1.379(14) . ?
C3T' C4T' 1.362(14) . ?
C4T' C5T' 1.376(14) . ?
C5T' C6T' 1.404(13) . ?
