#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203696.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_7203696
loop_
_publ_author_name
'Liu, Yu'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Supramolecular associations in binary antimony(iii) dithiocarbamates:
 influence of ligand steric bulk, influence on coordination geometry,
 and competition with hydrogen-bonding
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              20
_journal_paper_doi               10.1039/b416493h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C45 H42 N3 S6 Sb'
_chemical_formula_weight         938.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.689(1)
_cell_angle_beta                 99.276(1)
_cell_angle_gamma                105.504(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8634(6)
_cell_length_b                   13.1293(7)
_cell_length_c                   17.1450(9)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2098.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Bruker SHEXLTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17755
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.052P)²+0.087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                9708
_reflns_number_total             12028
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b416493h.txt
_cod_data_source_block           Sb{S2CN(CH2Ph)2}3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.137781(19) 0.203949(13) 0.220703(10) 0.02895(6) Uani 1 1 d . . .
S1 S 0.33520(7) 0.36694(5) 0.28755(4) 0.03300(15) Uani 1 1 d . . .
S2 S 0.04166(8) 0.35375(6) 0.31546(5) 0.04523(19) Uani 1 1 d . . .
S3 S 0.32268(8) 0.16503(6) 0.14459(4) 0.03747(16) Uani 1 1 d . . .
S4 S 0.13161(8) 0.28607(6) 0.06979(4) 0.03894(16) Uani 1 1 d . . .
S5 S 0.24874(8) 0.10394(5) 0.32822(4) 0.03566(15) Uani 1 1 d . . .
S6 S -0.00757(9) -0.02500(6) 0.21245(5) 0.0514(2) Uani 1 1 d . . .
N1 N 0.2755(2) 0.50281(17) 0.38891(12) 0.0280(4) Uani 1 1 d . . .
N2 N 0.3080(2) 0.21295(19) -0.00466(12) 0.0321(5) Uani 1 1 d . . .
N3 N 0.1624(2) -0.10711(17) 0.31012(13) 0.0307(5) Uani 1 1 d . . .
C1 C 0.2198(3) 0.4167(2) 0.33669(15) 0.0281(5) Uani 1 1 d . . .
C2 C 0.4303(3) 0.5514(2) 0.41526(15) 0.0301(5) Uani 1 1 d . . .
H2A H 0.4804 0.5011 0.3984 0.036 Uiso 1 1 calc R . .
H2B H 0.4510 0.5621 0.4735 0.036 Uiso 1 1 calc R . .
C3 C 0.4907(3) 0.6563(2) 0.38468(15) 0.0288(5) Uani 1 1 d . . .
C4 C 0.4767(3) 0.6654(2) 0.30377(16) 0.0361(6) Uani 1 1 d . . .
H4 H 0.4189 0.6081 0.2669 0.043 Uiso 1 1 calc R . .
C5 C 0.5478(4) 0.7588(2) 0.27755(19) 0.0467(8) Uani 1 1 d . . .
H5 H 0.5377 0.7646 0.2227 0.056 Uiso 1 1 calc R . .
C6 C 0.6329(4) 0.8430(2) 0.3303(2) 0.0493(8) Uani 1 1 d . . .
H6 H 0.6821 0.9055 0.3117 0.059 Uiso 1 1 calc R . .
C7 C 0.6461(3) 0.8357(2) 0.4105(2) 0.0467(8) Uani 1 1 d . . .
H7 H 0.7033 0.8936 0.4470 0.056 Uiso 1 1 calc R . .
C8 C 0.5747(3) 0.7427(2) 0.43746(17) 0.0371(6) Uani 1 1 d . . .
H8 H 0.5834 0.7382 0.4925 0.044 Uiso 1 1 calc R . .
C9 C 0.1863(3) 0.5478(2) 0.43497(16) 0.0334(6) Uani 1 1 d . . .
H9A H 0.0858 0.5218 0.4084 0.040 Uiso 1 1 calc R . .
H9B H 0.2158 0.6255 0.4370 0.040 Uiso 1 1 calc R . .
C10 C 0.2010(3) 0.5168(2) 0.51873(16) 0.0327(6) Uani 1 1 d . . .
C11 C 0.2526(3) 0.5941(3) 0.58329(18) 0.0441(7) Uani 1 1 d . . .
H11 H 0.2772 0.6663 0.5751 0.053 Uiso 1 1 calc R . .
C12 C 0.2682(4) 0.5657(3) 0.66002(19) 0.0514(8) Uani 1 1 d . . .
H12 H 0.3022 0.6190 0.7035 0.062 Uiso 1 1 calc R . .
C13 C 0.2344(4) 0.4604(3) 0.67310(19) 0.0497(8) Uani 1 1 d . . .
H13 H 0.2464 0.4413 0.7251 0.060 Uiso 1 1 calc R . .
C14 C 0.1829(4) 0.3835(3) 0.60915(19) 0.0463(8) Uani 1 1 d . . .
H14 H 0.1595 0.3114 0.6177 0.056 Uiso 1 1 calc R . .
C15 C 0.1648(3) 0.4108(2) 0.53216(18) 0.0383(6) Uani 1 1 d . . .
H15 H 0.1279 0.3573 0.4890 0.046 Uiso 1 1 calc R . .
C16 C 0.2573(3) 0.2215(2) 0.06227(15) 0.0310(5) Uani 1 1 d . . .
C17 C 0.2450(3) 0.2492(2) -0.07866(15) 0.0333(6) Uani 1 1 d . . .
H17A H 0.1412 0.2324 -0.0816 0.040 Uiso 1 1 calc R . .
H17B H 0.2615 0.2081 -0.1242 0.040 Uiso 1 1 calc R . .
C18 C 0.3013(3) 0.3657(2) -0.08708(14) 0.0322(6) Uani 1 1 d . . .
C19 C 0.4408(3) 0.4095(3) -0.09890(16) 0.0408(7) Uani 1 1 d . . .
H19 H 0.5042 0.3672 -0.0976 0.049 Uiso 1 1 calc R . .
C20 C 0.4865(4) 0.5149(3) -0.11248(18) 0.0489(8) Uani 1 1 d . . .
H20 H 0.5808 0.5437 -0.1201 0.059 Uiso 1 1 calc R . .
C21 C 0.3953(4) 0.5774(3) -0.11494(17) 0.0466(8) Uani 1 1 d . . .
H21 H 0.4270 0.6488 -0.1248 0.056 Uiso 1 1 calc R . .
C22 C 0.2566(4) 0.5361(3) -0.10299(18) 0.0456(7) Uani 1 1 d . . .
H22 H 0.1939 0.5790 -0.1043 0.055 Uiso 1 1 calc R . .
C23 C 0.2113(3) 0.4303(2) -0.08902(16) 0.0388(6) Uani 1 1 d . . .
H23 H 0.1172 0.4021 -0.0807 0.047 Uiso 1 1 calc R . .
C24 C 0.4228(3) 0.1623(2) -0.01135(16) 0.0350(6) Uani 1 1 d . . .
H24A H 0.4649 0.1506 0.0419 0.042 Uiso 1 1 calc R . .
H24B H 0.4981 0.2109 -0.0329 0.042 Uiso 1 1 calc R . .
C25 C 0.3723(3) 0.0581(2) -0.06343(15) 0.0325(6) Uani 1 1 d . . .
C26 C 0.4365(3) 0.0426(3) -0.12798(16) 0.0406(7) Uani 1 1 d . . .
H26 H 0.5101 0.0984 -0.1396 0.049 Uiso 1 1 calc R . .
C27 C 0.3933(4) -0.0539(3) -0.1754(2) 0.0575(10) Uani 1 1 d . . .
H27 H 0.4368 -0.0628 -0.2192 0.069 Uiso 1 1 calc R . .
C28 C 0.2887(4) -0.1355(3) -0.1590(2) 0.0664(12) Uani 1 1 d . . .
H28 H 0.2595 -0.2009 -0.1914 0.080 Uiso 1 1 calc R . .
C29 C 0.2251(4) -0.1225(3) -0.0944(3) 0.0629(11) Uani 1 1 d . . .
H29 H 0.1535 -0.1796 -0.0828 0.075 Uiso 1 1 calc R . .
C30 C 0.2652(3) -0.0266(3) -0.0466(2) 0.0489(8) Uani 1 1 d . . .
H30 H 0.2206 -0.0185 -0.0031 0.059 Uiso 1 1 calc R . .
C31 C 0.1345(3) -0.0194(2) 0.28488(15) 0.0322(5) Uani 1 1 d . . .
C32 C 0.0667(3) -0.2138(2) 0.28056(17) 0.0349(6) Uani 1 1 d . . .
H32A H -0.0276 -0.2071 0.2574 0.042 Uiso 1 1 calc R . .
H32B H 0.0551 -0.2554 0.3257 0.042 Uiso 1 1 calc R . .
C33 C 0.1182(3) -0.2740(2) 0.21913(15) 0.0300(5) Uani 1 1 d . . .
C34 C 0.1709(3) -0.2270(2) 0.15580(17) 0.0394(6) Uani 1 1 d . . .
H34 H 0.1830 -0.1540 0.1527 0.047 Uiso 1 1 calc R . .
C35 C 0.2057(3) -0.2881(3) 0.09715(18) 0.0476(8) Uani 1 1 d . . .
H35 H 0.2397 -0.2564 0.0538 0.057 Uiso 1 1 calc R . .
C36 C 0.1909(3) -0.3948(3) 0.10180(18) 0.0477(8) Uani 1 1 d . . .
H36 H 0.2155 -0.4355 0.0621 0.057 Uiso 1 1 calc R . .
C37 C 0.1396(3) -0.4419(3) 0.16520(18) 0.0442(7) Uani 1 1 d . . .
H37 H 0.1296 -0.5146 0.1688 0.053 Uiso 1 1 calc R . .
C38 C 0.1034(3) -0.3817(2) 0.22315(16) 0.0348(6) Uani 1 1 d . . .
H38 H 0.0682 -0.4141 0.2660 0.042 Uiso 1 1 calc R . .
C39 C 0.2825(3) -0.1048(2) 0.37328(15) 0.0323(5) Uani 1 1 d . . .
H39A H 0.3596 -0.0396 0.3737 0.039 Uiso 1 1 calc R . .
H39B H 0.3192 -0.1653 0.3615 0.039 Uiso 1 1 calc R . .
C40 C 0.2432(3) -0.1090(2) 0.45488(15) 0.0318(6) Uani 1 1 d . . .
C41 C 0.1082(3) -0.1082(2) 0.46844(18) 0.0394(6) Uani 1 1 d . . .
H41 H 0.0372 -0.1038 0.4261 0.047 Uiso 1 1 calc R . .
C42 C 0.0785(4) -0.1139(3) 0.5453(2) 0.0490(8) Uani 1 1 d . . .
H42 H -0.0131 -0.1142 0.5543 0.059 Uiso 1 1 calc R . .
C43 C 0.1816(4) -0.1192(2) 0.60762(18) 0.0497(9) Uani 1 1 d . . .
H43 H 0.1605 -0.1232 0.6591 0.060 Uiso 1 1 calc R . .
C44 C 0.3162(4) -0.1185(2) 0.59484(18) 0.0461(8) Uani 1 1 d . . .
H44 H 0.3875 -0.1210 0.6377 0.055 Uiso 1 1 calc R . .
C45 C 0.3462(3) -0.1142(2) 0.51866(17) 0.0380(6) Uani 1 1 d . . .
H45 H 0.4378 -0.1147 0.5101 0.046 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sb S3 85.77(2) . . ?
S1 Sb S5 85.18(2) . . ?
S3 Sb S5 84.01(2) . . ?
S1 Sb S4 91.60(2) . . ?
S3 Sb S4 66.25(2) . . ?
S5 Sb S4 150.25(2) . . ?
S1 Sb S2 65.69(2) . . ?
S3 Sb S2 149.74(2) . . ?
S5 Sb S2 102.47(3) . . ?
S4 Sb S2 103.05(2) . . ?
C1 S1 Sb 93.09(9) . . ?
C1 S2 Sb 81.84(9) . . ?
C16 S3 Sb 91.70(9) . . ?
C16 S4 Sb 82.38(9) . . ?
C31 S5 Sb 92.50(9) . . ?
C1 N1 C2 123.6(2) . . ?
C1 N1 C9 121.9(2) . . ?
C2 N1 C9 113.9(2) . . ?
C16 N2 C17 121.1(2) . . ?
C16 N2 C24 122.8(2) . . ?
C17 N2 C24 116.0(2) . . ?
C31 N3 C32 121.9(2) . . ?
C31 N3 C39 123.2(2) . . ?
C32 N3 C39 114.7(2) . . ?
N1 C1 S2 122.58(19) . . ?
N1 C1 S1 118.42(19) . . ?
S2 C1 S1 119.00(15) . . ?
N1 C2 C3 115.4(2) . . ?
N1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C8 118.6(2) . . ?
C4 C3 C2 121.3(2) . . ?
C8 C3 C2 119.8(2) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N1 C9 C10 110.9(2) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 118.8(3) . . ?
C15 C10 C9 120.8(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N2 C16 S4 121.8(2) . . ?
N2 C16 S3 119.1(2) . . ?
S4 C16 S3 119.10(15) . . ?
N2 C17 C18 115.9(2) . . ?
N2 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
N2 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C17 120.0(3) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.5(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N2 C24 C25 113.4(2) . . ?
N2 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N2 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 C24 120.2(3) . . ?
C30 C25 C24 121.3(3) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
N3 C31 S6 122.0(2) . . ?
N3 C31 S5 118.4(2) . . ?
S6 C31 S5 119.63(16) . . ?
N3 C32 C33 114.4(2) . . ?
N3 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
N3 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C38 C33 C34 119.0(3) . . ?
C38 C33 C32 118.8(2) . . ?
C34 C33 C32 122.0(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
N3 C39 C40 113.3(2) . . ?
N3 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N3 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C45 118.8(3) . . ?
C41 C40 C39 122.8(3) . . ?
C45 C40 C39 118.4(3) . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.0(3) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
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
Sb S1 2.5341(7) . ?
Sb S3 2.5435(7) . ?
Sb S5 2.5980(7) . ?
Sb S4 2.8643(7) . ?
Sb S2 2.9135(8) . ?
S1 C1 1.751(3) . ?
S2 C1 1.698(3) . ?
S3 C16 1.748(3) . ?
S4 C16 1.694(3) . ?
S5 C31 1.745(3) . ?
S6 C31 1.698(3) . ?
N1 C1 1.327(3) . ?
N1 C2 1.470(3) . ?
N1 C9 1.479(3) . ?
N2 C16 1.334(3) . ?
N2 C17 1.484(3) . ?
N2 C24 1.473(3) . ?
N3 C31 1.335(3) . ?
N3 C32 1.469(3) . ?
N3 C39 1.463(3) . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.388(4) . ?
C3 C8 1.385(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9400 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.513(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C15 1.385(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C17 C18 1.507(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C23 1.380(4) . ?
C18 C19 1.396(4) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 C25 1.501(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.390(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.354(6) . ?
C27 H27 0.9400 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9400 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C32 C33 1.508(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C38 1.389(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9400 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 C40 1.512(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.390(4) . ?
C40 C45 1.386(4) . ?
C41 C42 1.397(4) . ?
C41 H41 0.9400 . ?
C42 C43 1.371(5) . ?
C42 H42 0.9400 . ?
C43 C44 1.378(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
