#------------------------------------------------------------------------------
#$Date: 2024-06-06 01:51:13 +0300 (Thu, 06 Jun 2024) $
#$Revision: 292210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716312.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_7716312
loop_
_publ_author_name
'Dunes, Gabriel'
'Cordier, Marie'
'Kahlal, Samia'
'Pollnitz, Alpar'
'Saillard, Jean-Yves'
'Silvestru, Cristian'
'Sarazin, Yann'
_publ_section_title
;
 C--H Bond Activation at Antimony(III): Synthesis and Reactivity of
 Sb(III)-Oxyaryl Species
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT01400F
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H39 N2 O S2 Sb, C5 H5 N'
_chemical_formula_sum            'C32 H44 N3 O S2 Sb'
_chemical_formula_weight         672.57
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.905(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2127(10)
_cell_length_b                   25.780(2)
_cell_length_c                   12.4202(13)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4648
_cell_measurement_theta_min      2.5481
_cell_measurement_wavelength     0.710730
_cell_volume                     3262.4(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0833411
_diffrn_orient_matrix_UB_12      0.0143943
_diffrn_orient_matrix_UB_13      0.0349237
_diffrn_orient_matrix_UB_21      -0.0369117
_diffrn_orient_matrix_UB_22      -0.0028957
_diffrn_orient_matrix_UB_23      0.0722931
_diffrn_orient_matrix_UB_31      0.0363896
_diffrn_orient_matrix_UB_32      -0.0359038
_diffrn_orient_matrix_UB_33      0.0081708
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.500
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0134P)²+2.2581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                6847
_reflns_number_total             7447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt01400f3.cif
_cod_data_source_block           13
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716312
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 -0.04872(2) -0.05612(2) 0.39400(2) 0.01608(4) Uani 1 1 d . . . . .
S1 S 0.15152(4) -0.01005(2) 0.32751(4) 0.02246(9) Uani 1 1 d . . . . .
S2 S -0.11073(4) 0.03454(2) 0.32058(4) 0.01981(9) Uani 1 1 d . . . . .
O1 O 0.25891(14) 0.23446(5) 0.20353(13) 0.0369(4) Uani 1 1 d . . . . .
N1 N 0.11386(15) -0.13075(6) 0.38466(12) 0.0228(3) Uani 1 1 d . . . . .
N2 N -0.30305(14) -0.06158(6) 0.36664(12) 0.0217(3) Uani 1 1 d . . . . .
C1 C -0.09829(18) -0.09815(7) 0.24802(14) 0.0197(3) Uani 1 1 d . . . . .
C2 C -0.00676(19) -0.13209(7) 0.20795(15) 0.0238(4) Uani 1 1 d . . . . .
C3 C -0.0407(2) -0.16099(8) 0.11597(16) 0.0331(5) Uani 1 1 d . . . . .
H3 H 0.021841 -0.183686 0.087854 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1654(2) -0.15694(9) 0.06479(17) 0.0389(5) Uani 1 1 d . . . . .
H4 H -0.187203 -0.175932 0.000500 0.047 Uiso 1 1 calc R U . . .
C5 C -0.2580(2) -0.12517(8) 0.10762(16) 0.0327(5) Uani 1 1 d . . . . .
H5 H -0.344353 -0.123474 0.074154 0.039 Uiso 1 1 calc R U . . .
C6 C -0.22535(18) -0.09575(7) 0.19928(14) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.12579(19) -0.13837(7) 0.26773(15) 0.0265(4) Uani 1 1 d . . . . .
H7A H 0.160570 -0.173484 0.254629 0.032 Uiso 1 1 calc R U . . .
H7B H 0.187881 -0.112648 0.241054 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0470(2) -0.17548(7) 0.43102(17) 0.0304(4) Uani 1 1 d . . . . .
H8A H -0.037736 -0.181130 0.390876 0.046 Uiso 1 1 calc R U . . .
H8B H 0.032843 -0.168468 0.506896 0.046 Uiso 1 1 calc R U . . .
H8C H 0.101628 -0.206540 0.426054 0.046 Uiso 1 1 calc R U . . .
C9 C 0.24311(19) -0.12377(8) 0.44304(18) 0.0341(5) Uani 1 1 d . . . . .
H9A H 0.294300 -0.155764 0.438651 0.051 Uiso 1 1 calc R U . . .
H9B H 0.231217 -0.115712 0.518860 0.051 Uiso 1 1 calc R U . . .
H9C H 0.289793 -0.095193 0.410431 0.051 Uiso 1 1 calc R U . . .
C10 C -0.32677(18) -0.06251(7) 0.24851(15) 0.0256(4) Uani 1 1 d . . . . .
H10A H -0.322667 -0.026768 0.219786 0.031 Uiso 1 1 calc R U . . .
H10B H -0.415477 -0.076517 0.228971 0.031 Uiso 1 1 calc R U . . .
C11 C -0.33493(19) -0.11193(7) 0.41384(17) 0.0296(4) Uani 1 1 d . . . . .
H11A H -0.309688 -0.111579 0.491392 0.044 Uiso 1 1 calc R U . . .
H11B H -0.286892 -0.139485 0.379103 0.044 Uiso 1 1 calc R U . . .
H11C H -0.429471 -0.118290 0.402514 0.044 Uiso 1 1 calc R U . . .
C12 C -0.37998(18) -0.02071(8) 0.41539(17) 0.0299(4) Uani 1 1 d . . . . .
H12A H -0.358315 0.012967 0.384612 0.045 Uiso 1 1 calc R U . . .
H12B H -0.359154 -0.020127 0.493576 0.045 Uiso 1 1 calc R U . . .
H12C H -0.473783 -0.027715 0.400490 0.045 Uiso 1 1 calc R U . . .
C13 C 0.05524(16) 0.04505(6) 0.30683(14) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.10742(16) 0.09353(7) 0.28426(14) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.02613(16) 0.13855(7) 0.27191(14) 0.0185(3) Uani 1 1 d . . . . .
H15 H -0.065314 0.134858 0.279587 0.022 Uiso 1 1 calc R U . . .
C16 C 0.07327(16) 0.18635(7) 0.24974(14) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.21424(17) 0.19227(7) 0.23388(15) 0.0217(4) Uani 1 1 d . . . . .
C18 C 0.30027(16) 0.14688(7) 0.25417(14) 0.0185(3) Uani 1 1 d . . . . .
C19 C 0.24540(16) 0.10052(7) 0.27594(14) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.301253 0.071214 0.286197 0.023 Uiso 1 1 calc R U . . .
C20 C -0.01571(18) 0.23425(7) 0.23744(15) 0.0228(4) Uani 1 1 d . . . . .
C21 C -0.15692(18) 0.22192(8) 0.26263(18) 0.0301(4) Uani 1 1 d . . . . .
H21A H -0.192282 0.194829 0.213517 0.045 Uiso 1 1 calc R U . . .
H21B H -0.210764 0.253269 0.253206 0.045 Uiso 1 1 calc R U . . .
H21C H -0.158176 0.209769 0.337319 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0197(2) 0.25361(9) 0.12028(18) 0.0386(5) Uani 1 1 d . . . . .
H22A H 0.069434 0.262286 0.101608 0.058 Uiso 1 1 calc R U . . .
H22B H -0.075324 0.284535 0.112662 0.058 Uiso 1 1 calc R U . . .
H22C H -0.055606 0.226359 0.071827 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0341(2) 0.27713(8) 0.31562(19) 0.0362(5) Uani 1 1 d . . . . .
H23A H 0.033624 0.264448 0.389982 0.054 Uiso 1 1 calc R U . . .
H23B H -0.023312 0.307507 0.306591 0.054 Uiso 1 1 calc R U . . .
H23C H 0.123691 0.286810 0.300218 0.054 Uiso 1 1 calc R U . . .
C24 C 0.44920(16) 0.15412(7) 0.25121(14) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.48512(18) 0.16990(9) 0.13799(16) 0.0301(4) Uani 1 1 d . . . . .
H25A H 0.464328 0.141387 0.087497 0.045 Uiso 1 1 calc R U . . .
H25B H 0.579171 0.177630 0.139392 0.045 Uiso 1 1 calc R U . . .
H25C H 0.434831 0.200757 0.114670 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4949(2) 0.19615(9) 0.33338(18) 0.0361(5) Uani 1 1 d . . . . .
H26A H 0.455370 0.229496 0.311500 0.054 Uiso 1 1 calc R U . . .
H26B H 0.590697 0.199068 0.336068 0.054 Uiso 1 1 calc R U . . .
H26C H 0.467564 0.186663 0.404907 0.054 Uiso 1 1 calc R U . . .
C27 C 0.52375(18) 0.10447(8) 0.28215(19) 0.0353(5) Uani 1 1 d . . . . .
H27A H 0.502243 0.093517 0.354418 0.053 Uiso 1 1 calc R U . . .
H27B H 0.618323 0.110859 0.281936 0.053 Uiso 1 1 calc R U . . .
H27C H 0.498581 0.077117 0.229978 0.053 Uiso 1 1 calc R U . . .
N3 N 0.1281(2) 0.42487(10) 0.4152(2) 0.0582(6) Uani 1 1 d . . . . .
C28 C 0.1349(3) 0.47512(12) 0.4122(3) 0.0664(8) Uani 1 1 d . . . . .
H28 H 0.066798 0.492764 0.371128 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2295(4) 0.50451(13) 0.4620(2) 0.0684(9) Uani 1 1 d . . . . .
H29 H 0.228145 0.541208 0.455107 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3269(3) 0.48038(16) 0.5223(2) 0.0738(10) Uani 1 1 d . . . . .
H30 H 0.394923 0.499692 0.559661 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3244(3) 0.42668(16) 0.5278(2) 0.0717(10) Uani 1 1 d . . . . .
H31 H 0.391263 0.408135 0.568398 0.086 Uiso 1 1 calc R U . . .
C32 C 0.2222(3) 0.40090(12) 0.4726(2) 0.0534(7) Uani 1 1 d . . . . .
H32 H 0.219824 0.364110 0.476367 0.064 Uiso 1 1 calc R U . . .
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'
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 N1 72.36(6) . . ?
C1 Sb1 S1 96.31(5) . . ?
N1 Sb1 S1 78.32(4) . . ?
C1 Sb1 S2 96.96(5) . . ?
N1 Sb1 S2 144.59(4) . . ?
S1 Sb1 S2 69.240(15) . . ?
C1 Sb1 N2 71.69(6) . . ?
N1 Sb1 N2 126.95(5) . . ?
S1 Sb1 N2 143.01(4) . . ?
S2 Sb1 N2 77.48(3) . . ?
C13 S1 Sb1 88.30(6) . . ?
C13 S2 Sb1 87.61(6) . . ?
C9 N1 C8 109.03(15) . . ?
C9 N1 C7 111.63(15) . . ?
C8 N1 C7 110.52(15) . . ?
C9 N1 Sb1 116.74(12) . . ?
C8 N1 Sb1 104.59(11) . . ?
C7 N1 Sb1 104.02(10) . . ?
C12 N2 C11 109.25(15) . . ?
C12 N2 C10 111.49(15) . . ?
C11 N2 C10 110.96(15) . . ?
C12 N2 Sb1 117.69(11) . . ?
C11 N2 Sb1 104.01(11) . . ?
C10 N2 Sb1 103.09(10) . . ?
C6 C1 C2 119.89(16) . . ?
C6 C1 Sb1 120.25(13) . . ?
C2 C1 Sb1 119.54(13) . . ?
C3 C2 C1 119.60(18) . . ?
C3 C2 C7 120.88(17) . . ?
C1 C2 C7 119.48(16) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.86(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.38(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.70(18) . . ?
C5 C6 C10 120.67(17) . . ?
C1 C6 C10 119.61(16) . . ?
N1 C7 C2 109.76(15) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C6 110.07(15) . . ?
N2 C10 H10A 109.6 . . ?
C6 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S2 123.27(13) . . ?
C14 C13 S1 122.85(13) . . ?
S2 C13 S1 113.85(9) . . ?
C13 C14 C15 121.48(15) . . ?
C13 C14 C19 121.25(15) . . ?
C15 C14 C19 117.23(15) . . ?
C16 C15 C14 123.18(15) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 118.94(15) . . ?
C15 C16 C20 122.33(15) . . ?
C17 C16 C20 118.71(15) . . ?
O1 C17 C16 120.74(16) . . ?
O1 C17 C18 121.17(16) . . ?
C16 C17 C18 118.10(15) . . ?
C19 C18 C17 118.96(15) . . ?
C19 C18 C24 122.41(16) . . ?
C17 C18 C24 118.63(15) . . ?
C18 C19 C14 123.23(16) . . ?
C18 C19 H19 118.4 . . ?
C14 C19 H19 118.4 . . ?
C21 C20 C16 111.87(15) . . ?
C21 C20 C23 107.25(16) . . ?
C16 C20 C23 110.38(16) . . ?
C21 C20 C22 107.27(16) . . ?
C16 C20 C22 109.44(15) . . ?
C23 C20 C22 110.58(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 107.90(16) . . ?
C27 C24 C18 111.73(15) . . ?
C25 C24 C18 110.72(14) . . ?
C27 C24 C26 107.48(16) . . ?
C25 C24 C26 109.95(16) . . ?
C18 C24 C26 109.01(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N3 C32 116.5(3) . . ?
N3 C28 C29 126.0(3) . . ?
N3 C28 H28 117.0 . . ?
C29 C28 H28 117.0 . . ?
C28 C29 C30 118.2(3) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C31 118.1(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
N3 C32 C31 123.0(3) . . ?
N3 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
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 2.1429(17) . ?
Sb1 N1 2.5492(15) . ?
Sb1 S1 2.5505(5) . ?
Sb1 S2 2.5723(5) . ?
Sb1 N2 2.6003(15) . ?
S1 C13 1.7369(17) . ?
S2 C13 1.7364(17) . ?
O1 C17 1.248(2) . ?
N1 C9 1.473(2) . ?
N1 C8 1.477(2) . ?
N1 C7 1.479(2) . ?
N2 C12 1.469(2) . ?
N2 C11 1.470(2) . ?
N2 C10 1.471(2) . ?
C1 C6 1.395(2) . ?
C1 C2 1.397(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.506(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(2) . ?
C14 C15 1.429(2) . ?
C14 C19 1.431(2) . ?
C15 C16 1.358(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.474(2) . ?
C16 C20 1.535(2) . ?
C17 C18 1.475(2) . ?
C18 C19 1.355(2) . ?
C18 C24 1.535(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(2) . ?
C20 C23 1.535(3) . ?
C20 C22 1.536(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.525(3) . ?
C24 C25 1.532(3) . ?
C24 C26 1.539(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N3 C28 1.298(4) . ?
N3 C32 1.312(3) . ?
C28 C29 1.345(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.8(3) . . . . ?
Sb1 C1 C2 C3 177.26(14) . . . . ?
C6 C1 C2 C7 -173.86(17) . . . . ?
Sb1 C1 C2 C7 -0.4(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C2 C3 C4 176.57(19) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C10 -177.90(19) . . . . ?
C2 C1 C6 C5 -3.4(3) . . . . ?
Sb1 C1 C6 C5 -176.84(14) . . . . ?
C2 C1 C6 C10 174.79(16) . . . . ?
Sb1 C1 C6 C10 1.3(2) . . . . ?
C9 N1 C7 C2 -166.05(15) . . . . ?
C8 N1 C7 C2 72.43(19) . . . . ?
Sb1 N1 C7 C2 -39.32(16) . . . . ?
C3 C2 C7 N1 -146.49(18) . . . . ?
C1 C2 C7 N1 31.1(2) . . . . ?
C12 N2 C10 C6 167.02(15) . . . . ?
C11 N2 C10 C6 -70.96(18) . . . . ?
Sb1 N2 C10 C6 39.84(15) . . . . ?
C5 C6 C10 N2 145.41(17) . . . . ?
C1 C6 C10 N2 -32.8(2) . . . . ?
Sb1 S2 C13 C14 -169.07(15) . . . . ?
Sb1 S2 C13 S1 9.22(9) . . . . ?
Sb1 S1 C13 C14 169.00(15) . . . . ?
Sb1 S1 C13 S2 -9.30(9) . . . . ?
S2 C13 C14 C15 0.7(2) . . . . ?
S1 C13 C14 C15 -177.46(13) . . . . ?
S2 C13 C14 C19 178.64(13) . . . . ?
S1 C13 C14 C19 0.5(2) . . . . ?
C13 C14 C15 C16 -179.88(17) . . . . ?
C19 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C14 C15 C16 C20 -179.64(16) . . . . ?
C15 C16 C17 O1 173.25(18) . . . . ?
C20 C16 C17 O1 -5.1(3) . . . . ?
C15 C16 C17 C18 -6.3(2) . . . . ?
C20 C16 C17 C18 175.35(15) . . . . ?
O1 C17 C18 C19 -173.13(18) . . . . ?
C16 C17 C18 C19 6.5(2) . . . . ?
O1 C17 C18 C24 7.6(3) . . . . ?
C16 C17 C18 C24 -172.78(15) . . . . ?
C17 C18 C19 C14 -2.4(3) . . . . ?
C24 C18 C19 C14 176.85(16) . . . . ?
C13 C14 C19 C18 -179.99(17) . . . . ?
C15 C14 C19 C18 -2.0(3) . . . . ?
C15 C16 C20 C21 4.9(2) . . . . ?
C17 C16 C20 C21 -176.84(16) . . . . ?
C15 C16 C20 C23 124.24(19) . . . . ?
C17 C16 C20 C23 -57.5(2) . . . . ?
C15 C16 C20 C22 -113.8(2) . . . . ?
C17 C16 C20 C22 64.4(2) . . . . ?
C19 C18 C24 C27 -3.5(2) . . . . ?
C17 C18 C24 C27 175.70(17) . . . . ?
C19 C18 C24 C25 116.78(19) . . . . ?
C17 C18 C24 C25 -64.0(2) . . . . ?
C19 C18 C24 C26 -122.16(19) . . . . ?
C17 C18 C24 C26 57.1(2) . . . . ?
C32 N3 C28 C29 0.4(5) . . . . ?
N3 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C28 N3 C32 C31 -0.1(4) . . . . ?
C30 C31 C32 N3 0.3(4) . . . . ?
