#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103226.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_7103226
loop_
_publ_author_name
'Yurkerwich, Kevin'
'Buccella, Daniela'
'Melnick, Jonathan G'
'Parkin, Gerard'
_publ_section_title
;
 Monovalent indium in a sulfur-rich coordination environment:
 synthesis, structure and reactivity of
 tris(2-mercapto-1-tert-butylimidazolyl)hydroborato indium, [TmBut]In.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3305
_journal_page_last               3307
_journal_paper_doi               10.1039/b803037e
_journal_year                    2008
_chemical_formula_sum            'C48 H77 B2 Cl In N15 S6'
_chemical_formula_weight         1228.50
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5243(10)
_cell_length_b                   15.9024(10)
_cell_length_c                   25.6301(16)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      32.39
_cell_measurement_theta_min      2.27
_cell_volume                     6182.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            102183
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         21156
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                12750
_reflns_number_total             21156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803037e.txt
_cod_data_source_block           ky95s40
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.5000 0.5000 0.5000 0.01328(6) Uani 1 2 d S . .
In2 In 0.0000 0.5000 0.0000 0.01348(6) Uani 1 2 d S . .
Cl Cl 0.24752(3) 0.32824(4) 0.751753(19) 0.02106(12) Uani 1 1 d . . .
B1 B 0.39191(16) 0.60056(16) 0.61772(10) 0.0187(5) Uani 1 1 d D . .
H1 H 0.3655(16) 0.6332(14) 0.6497(8) 0.022 Uiso 1 1 d D . .
B2 B 0.10230(16) 0.58894(16) -0.12317(10) 0.0182(5) Uani 1 1 d D . .
H2 H 0.1220(16) 0.6151(15) -0.1583(8) 0.022 Uiso 1 1 d D . .
S1 S 0.33681(3) 0.46602(3) 0.51070(2) 0.01541(11) Uani 1 1 d . . .
S2 S 0.47499(3) 0.65964(3) 0.50991(2) 0.01459(10) Uani 1 1 d . . .
S3 S 0.56858(3) 0.48099(3) 0.60155(2) 0.01590(11) Uani 1 1 d . . .
S4 S -0.07550(3) 0.47756(4) -0.10013(2) 0.01647(11) Uani 1 1 d . . .
S5 S 0.02937(3) 0.65767(3) -0.01339(2) 0.01517(11) Uani 1 1 d . . .
S6 S 0.16147(3) 0.46191(3) -0.01267(2) 0.01566(11) Uani 1 1 d . . .
C11 C 0.29036(13) 0.56028(13) 0.52331(9) 0.0164(4) Uani 1 1 d . . .
N11 N 0.31712(12) 0.60877(12) 0.56706(8) 0.0184(4) Uani 1 1 d . . .
N12 N 0.21696(12) 0.59814(12) 0.49239(8) 0.0201(4) Uani 1 1 d . . .
C12 C 0.26073(15) 0.67711(14) 0.56355(10) 0.0248(5) Uani 1 1 d . . .
H12A H 0.2648 0.7209 0.5891 0.030 Uiso 1 1 calc R . .
C13 C 0.19964(16) 0.67116(15) 0.51818(11) 0.0276(5) Uani 1 1 d . . .
H13A H 0.1530 0.7097 0.5059 0.033 Uiso 1 1 calc R . .
C14 C 0.15996(14) 0.56681(15) 0.44141(10) 0.0221(5) Uani 1 1 d . . .
C15 C 0.08772(16) 0.63168(17) 0.42144(11) 0.0333(6) Uani 1 1 d . . .
H15A H 0.1147 0.6849 0.4142 0.050 Uiso 1 1 calc R . .
H15B H 0.0530 0.6405 0.4487 0.050 Uiso 1 1 calc R . .
H15C H 0.0491 0.6111 0.3886 0.050 Uiso 1 1 calc R . .
C16 C 0.11725(17) 0.48399(17) 0.45254(12) 0.0300(6) Uani 1 1 d . . .
H16A H 0.1632 0.4422 0.4653 0.045 Uiso 1 1 calc R . .
H16B H 0.0786 0.4637 0.4196 0.045 Uiso 1 1 calc R . .
H16C H 0.0825 0.4930 0.4798 0.045 Uiso 1 1 calc R . .
C17 C 0.21466(16) 0.55674(18) 0.39904(10) 0.0304(6) Uani 1 1 d . . .
H17A H 0.2613 0.5153 0.4111 0.046 Uiso 1 1 calc R . .
H17B H 0.2412 0.6109 0.3932 0.046 Uiso 1 1 calc R . .
H17C H 0.1767 0.5376 0.3656 0.046 Uiso 1 1 calc R . .
C21 C 0.51601(13) 0.67809(12) 0.57700(8) 0.0140(4) Uani 1 1 d . . .
N21 N 0.47579(12) 0.65271(11) 0.61604(7) 0.0164(3) Uani 1 1 d . . .
N22 N 0.58995(12) 0.72186(11) 0.60017(7) 0.0160(3) Uani 1 1 d . . .
C22 C 0.52596(15) 0.67903(15) 0.66420(9) 0.0209(4) Uani 1 1 d . . .
H22A H 0.5131 0.6689 0.6983 0.025 Uiso 1 1 calc R . .
C23 C 0.59628(16) 0.72149(15) 0.65504(9) 0.0217(5) Uani 1 1 d . . .
H23A H 0.6417 0.7465 0.6812 0.026 Uiso 1 1 calc R . .
C24 C 0.66224(14) 0.76388(13) 0.57854(8) 0.0170(4) Uani 1 1 d . . .
C25 C 0.74712(15) 0.71537(16) 0.60047(10) 0.0264(5) Uani 1 1 d . . .
H25A H 0.7411 0.6576 0.5869 0.040 Uiso 1 1 calc R . .
H25B H 0.7582 0.7145 0.6396 0.040 Uiso 1 1 calc R . .
H25C H 0.7965 0.7429 0.5890 0.040 Uiso 1 1 calc R . .
C26 C 0.67026(15) 0.85476(14) 0.59917(9) 0.0212(4) Uani 1 1 d . . .
H26A H 0.6155 0.8851 0.5847 0.032 Uiso 1 1 calc R . .
H26B H 0.7195 0.8826 0.5878 0.032 Uiso 1 1 calc R . .
H26C H 0.6809 0.8546 0.6383 0.032 Uiso 1 1 calc R . .
C27 C 0.64555(15) 0.76617(14) 0.51781(9) 0.0198(4) Uani 1 1 d . . .
H27A H 0.6403 0.7086 0.5039 0.030 Uiso 1 1 calc R . .
H27B H 0.6948 0.7945 0.5067 0.030 Uiso 1 1 calc R . .
H27C H 0.5908 0.7969 0.5037 0.030 Uiso 1 1 calc R . .
N31 N 0.41404(13) 0.50851(11) 0.63485(8) 0.0175(4) Uani 1 1 d . . .
C31 C 0.48296(14) 0.45782(14) 0.63252(8) 0.0175(4) Uani 1 1 d . . .
C32 C 0.36032(15) 0.46724(16) 0.66325(9) 0.0237(5) Uani 1 1 d . . .
H32A H 0.3068 0.4884 0.6704 0.028 Uiso 1 1 calc R . .
N32 N 0.47400(13) 0.38594(12) 0.66006(8) 0.0214(4) Uani 1 1 d . . .
C33 C 0.39652(16) 0.39210(16) 0.67895(10) 0.0262(5) Uani 1 1 d . . .
H33A H 0.3735 0.3509 0.6991 0.031 Uiso 1 1 calc R . .
C34 C 0.53851(17) 0.31468(15) 0.67385(10) 0.0251(5) Uani 1 1 d . . .
C35 C 0.62573(19) 0.34869(18) 0.70575(11) 0.0381(7) Uani 1 1 d . . .
H35A H 0.6502 0.3889 0.6839 0.057 Uiso 1 1 calc R . .
H35B H 0.6672 0.3021 0.7160 0.057 Uiso 1 1 calc R . .
H35C H 0.6158 0.3769 0.7380 0.057 Uiso 1 1 calc R . .
C36 C 0.55054(19) 0.27032(16) 0.62300(10) 0.0312(6) Uani 1 1 d . . .
H36A H 0.5756 0.3098 0.6009 0.047 Uiso 1 1 calc R . .
H36B H 0.4932 0.2503 0.6030 0.047 Uiso 1 1 calc R . .
H36C H 0.5905 0.2224 0.6325 0.047 Uiso 1 1 calc R . .
C37 C 0.5010(2) 0.25188(18) 0.70813(13) 0.0464(8) Uani 1 1 d . . .
H37A H 0.4932 0.2795 0.7410 0.070 Uiso 1 1 calc R . .
H37B H 0.5418 0.2045 0.7172 0.070 Uiso 1 1 calc R . .
H37C H 0.4439 0.2313 0.6883 0.070 Uiso 1 1 calc R . .
C41 C 0.00518(14) 0.44924(14) -0.13377(8) 0.0171(4) Uani 1 1 d . . .
N41 N 0.07643(13) 0.49585(11) -0.13735(8) 0.0178(4) Uani 1 1 d . . .
N42 N 0.00842(13) 0.37596(12) -0.16117(8) 0.0207(4) Uani 1 1 d . . .
C42 C 0.12652(15) 0.44998(15) -0.16588(9) 0.0230(5) Uani 1 1 d . . .
H42A H 0.1810 0.4673 -0.1736 0.028 Uiso 1 1 calc R . .
C43 C 0.08522(15) 0.37649(15) -0.18095(9) 0.0239(5) Uani 1 1 d . . .
H43A H 0.1049 0.3333 -0.2012 0.029 Uiso 1 1 calc R . .
C44 C -0.06085(17) 0.30861(15) -0.17383(10) 0.0265(5) Uani 1 1 d . . .
C45 C -0.0330(2) 0.24571(18) -0.21220(12) 0.0431(8) Uani 1 1 d . . .
H45A H 0.0232 0.2198 -0.1950 0.065 Uiso 1 1 calc R . .
H45B H -0.0260 0.2750 -0.2447 0.065 Uiso 1 1 calc R . .
H45C H -0.0781 0.2020 -0.2214 0.065 Uiso 1 1 calc R . .
C46 C -0.14858(18) 0.34789(19) -0.20182(11) 0.0360(6) Uani 1 1 d . . .
H46A H -0.1675 0.3888 -0.1779 0.054 Uiso 1 1 calc R . .
H46B H -0.1933 0.3037 -0.2109 0.054 Uiso 1 1 calc R . .
H46C H -0.1411 0.3763 -0.2345 0.054 Uiso 1 1 calc R . .
C47 C -0.0681(2) 0.26358(17) -0.12247(11) 0.0365(6) Uani 1 1 d . . .
H47A H -0.0108 0.2394 -0.1058 0.055 Uiso 1 1 calc R . .
H47B H -0.1121 0.2186 -0.1307 0.055 Uiso 1 1 calc R . .
H47C H -0.0861 0.3038 -0.0978 0.055 Uiso 1 1 calc R . .
N51 N 0.02089(12) 0.64395(11) -0.12048(7) 0.0166(3) Uani 1 1 d . . .
C51 C -0.01472(13) 0.67414(12) -0.08030(8) 0.0148(4) Uani 1 1 d . . .
N52 N -0.08767(12) 0.71962(12) -0.10249(7) 0.0174(4) Uani 1 1 d . . .
C52 C -0.03156(16) 0.66958(15) -0.16828(9) 0.0218(5) Uani 1 1 d . . .
H52A H -0.0220 0.6566 -0.2028 0.026 Uiso 1 1 calc R . .
C53 C -0.09859(15) 0.71610(15) -0.15788(9) 0.0216(4) Uani 1 1 d . . .
H53A H -0.1445 0.7416 -0.1834 0.026 Uiso 1 1 calc R . .
C54 C -0.15688(14) 0.76522(14) -0.07978(9) 0.0183(4) Uani 1 1 d . . .
C55 C -0.16313(16) 0.85529(14) -0.10170(10) 0.0232(5) Uani 1 1 d . . .
H55A H -0.1070 0.8844 -0.0887 0.035 Uiso 1 1 calc R . .
H55B H -0.2104 0.8854 -0.0896 0.035 Uiso 1 1 calc R . .
H55C H -0.1760 0.8537 -0.1408 0.035 Uiso 1 1 calc R . .
C56 C -0.13608(15) 0.77020(14) -0.01886(9) 0.0214(4) Uani 1 1 d . . .
H56A H -0.1319 0.7132 -0.0039 0.032 Uiso 1 1 calc R . .
H56B H -0.1831 0.8010 -0.0070 0.032 Uiso 1 1 calc R . .
H56C H -0.0799 0.7995 -0.0066 0.032 Uiso 1 1 calc R . .
C57 C -0.24377(15) 0.71879(16) -0.09928(10) 0.0265(5) Uani 1 1 d . . .
H57A H -0.2388 0.6615 -0.0848 0.040 Uiso 1 1 calc R . .
H57B H -0.2571 0.7164 -0.1384 0.040 Uiso 1 1 calc R . .
H57C H -0.2912 0.7486 -0.0871 0.040 Uiso 1 1 calc R . .
N61 N 0.18117(12) 0.59804(12) -0.07515(8) 0.0188(4) Uani 1 1 d . . .
C61 C 0.20921(13) 0.55286(13) -0.02983(8) 0.0160(4) Uani 1 1 d . . .
C62 C 0.23995(15) 0.66282(15) -0.07588(10) 0.0240(5) Uani 1 1 d . . .
H62A H 0.2359 0.7038 -0.1033 0.029 Uiso 1 1 calc R . .
N62 N 0.28543(12) 0.58986(12) -0.00216(8) 0.0194(4) Uani 1 1 d . . .
C63 C 0.30384(15) 0.65854(15) -0.03153(10) 0.0248(5) Uani 1 1 d . . .
H63A H 0.3526 0.6956 -0.0220 0.030 Uiso 1 1 calc R . .
C64 C 0.34411(14) 0.56201(14) 0.04955(9) 0.0202(4) Uani 1 1 d . . .
C65 C 0.29154(16) 0.56000(18) 0.09342(10) 0.0285(5) Uani 1 1 d . . .
H65A H 0.2682 0.6162 0.0977 0.043 Uiso 1 1 calc R . .
H65B H 0.3300 0.5423 0.1271 0.043 Uiso 1 1 calc R . .
H65C H 0.2426 0.5201 0.0837 0.043 Uiso 1 1 calc R . .
C66 C 0.38285(17) 0.47648(17) 0.04120(11) 0.0297(5) Uani 1 1 d . . .
H66A H 0.4164 0.4805 0.0130 0.045 Uiso 1 1 calc R . .
H66B H 0.3351 0.4356 0.0308 0.045 Uiso 1 1 calc R . .
H66C H 0.4220 0.4582 0.0745 0.045 Uiso 1 1 calc R . .
C67 C 0.41925(16) 0.62547(17) 0.06528(11) 0.0298(6) Uani 1 1 d . . .
H67A H 0.4539 0.6273 0.0375 0.045 Uiso 1 1 calc R . .
H67B H 0.4573 0.6084 0.0992 0.045 Uiso 1 1 calc R . .
H67C H 0.3947 0.6813 0.0692 0.045 Uiso 1 1 calc R . .
C71 C -0.6780(3) 0.5808(3) -0.21699(15) 0.0577(10) Uani 1 1 d . . .
N71 N -0.7281(3) 0.6324(3) -0.23699(17) 0.0809(12) Uani 1 1 d . . .
C72 C -0.6150(3) 0.5145(2) -0.19392(16) 0.0618(11) Uani 1 1 d . . .
H72A H -0.6392 0.4594 -0.2064 0.093 Uiso 1 1 calc R . .
H72B H -0.6048 0.5167 -0.1549 0.093 Uiso 1 1 calc R . .
H72C H -0.5591 0.5233 -0.2051 0.093 Uiso 1 1 calc R . .
C81 C -0.3391(2) 0.56376(19) -0.23209(14) 0.0491(8) Uani 1 1 d . . .
N81 N -0.4024(2) 0.5512(2) -0.21634(13) 0.0672(9) Uani 1 1 d . . .
C82 C -0.2603(2) 0.5795(3) -0.25269(14) 0.0624(12) Uani 1 1 d . . .
H82A H -0.2504 0.6403 -0.2540 0.094 Uiso 1 1 calc R . .
H82B H -0.2680 0.5560 -0.2887 0.094 Uiso 1 1 calc R . .
H82C H -0.2095 0.5530 -0.2293 0.094 Uiso 1 1 calc R . .
C91 C 0.0147(2) 0.51312(19) -0.28940(13) 0.0452(8) Uani 1 1 d . . .
N91 N -0.0546(2) 0.5189(2) -0.27975(14) 0.0669(9) Uani 1 1 d . . .
C92 C 0.1014(3) 0.5069(2) -0.30180(16) 0.0470(9) Uani 1 1 d . . .
H92A H 0.0959 0.5107 -0.3405 0.071 Uiso 1 1 calc R . .
H92B H 0.1282 0.4529 -0.2889 0.071 Uiso 1 1 calc R . .
H92C H 0.1386 0.5529 -0.2843 0.071 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
S2 In1 S2 180.0 . 3_666 ?
S2 In1 S3 93.074(16) . . ?
S2 In1 S3 86.926(16) 3_666 . ?
S2 In1 S3 86.926(16) . 3_666 ?
S2 In1 S3 93.074(16) 3_666 3_666 ?
S3 In1 S3 180.0 . 3_666 ?
S2 In1 S1 88.679(16) . 3_666 ?
S2 In1 S1 91.321(16) 3_666 3_666 ?
S3 In1 S1 86.041(16) . 3_666 ?
S3 In1 S1 93.959(16) 3_666 3_666 ?
S2 In1 S1 91.321(16) . . ?
S2 In1 S1 88.679(16) 3_666 . ?
S3 In1 S1 93.959(16) . . ?
S3 In1 S1 86.041(16) 3_666 . ?
S1 In1 S1 180.0 3_666 . ?
S5 In2 S5 180.00(2) . 3_565 ?
S5 In2 S4 86.727(17) . 3_565 ?
S5 In2 S4 93.273(17) 3_565 3_565 ?
S5 In2 S4 93.273(17) . . ?
S5 In2 S4 86.727(17) 3_565 . ?
S4 In2 S4 180.00(2) 3_565 . ?
S5 In2 S6 89.583(16) . 3_565 ?
S5 In2 S6 90.417(16) 3_565 3_565 ?
S4 In2 S6 94.962(16) 3_565 3_565 ?
S4 In2 S6 85.038(16) . 3_565 ?
S5 In2 S6 90.417(16) . . ?
S5 In2 S6 89.583(16) 3_565 . ?
S4 In2 S6 85.038(16) 3_565 . ?
S4 In2 S6 94.962(16) . . ?
S6 In2 S6 180.00(3) 3_565 . ?
H1 B1 N31 108.9(13) . . ?
H1 B1 N21 102.3(13) . . ?
N31 B1 N21 112.14(18) . . ?
H1 B1 N11 104.4(13) . . ?
N31 B1 N11 113.50(18) . . ?
N21 B1 N11 114.49(19) . . ?
H2 B2 N61 107.9(13) . . ?
H2 B2 N51 101.3(14) . . ?
N61 B2 N51 115.24(19) . . ?
H2 B2 N41 105.8(13) . . ?
N61 B2 N41 113.33(19) . . ?
N51 B2 N41 112.00(18) . . ?
C11 S1 In1 106.75(7) . . ?
C21 S2 In1 103.47(7) . . ?
C31 S3 In1 107.00(8) . . ?
C41 S4 In2 107.78(7) . . ?
C51 S5 In2 103.61(7) . . ?
C61 S6 In2 107.87(7) . . ?
N11 C11 N12 107.35(18) . . ?
N11 C11 S1 125.78(16) . . ?
N12 C11 S1 126.80(17) . . ?
C11 N11 C12 108.36(19) . . ?
C11 N11 B1 133.57(18) . . ?
C12 N11 B1 118.02(19) . . ?
C11 N12 C13 108.11(19) . . ?
C11 N12 C14 128.16(18) . . ?
C13 N12 C14 123.65(19) . . ?
C13 C12 N11 108.8(2) . . ?
C12 C13 N12 107.4(2) . . ?
N12 C14 C17 109.96(18) . . ?
N12 C14 C16 108.8(2) . . ?
C17 C14 C16 111.9(2) . . ?
N12 C14 C15 108.81(19) . . ?
C17 C14 C15 108.2(2) . . ?
C16 C14 C15 109.1(2) . . ?
N21 C21 N22 108.00(17) . . ?
N21 C21 S2 123.83(16) . . ?
N22 C21 S2 128.13(15) . . ?
C21 N21 C22 108.12(18) . . ?
C21 N21 B1 134.74(18) . . ?
C22 N21 B1 117.10(18) . . ?
C21 N22 C23 108.06(17) . . ?
C21 N22 C24 133.47(17) . . ?
C23 N22 C24 118.41(17) . . ?
C23 C22 N21 108.75(19) . . ?
C22 C23 N22 107.06(19) . . ?
N22 C24 C27 114.07(17) . . ?
N22 C24 C25 106.98(17) . . ?
C27 C24 C25 109.52(18) . . ?
N22 C24 C26 107.60(17) . . ?
C27 C24 C26 108.26(18) . . ?
C25 C24 C26 110.39(19) . . ?
C31 N31 C32 108.18(19) . . ?
C31 N31 B1 133.05(18) . . ?
C32 N31 B1 118.44(19) . . ?
N31 C31 N32 107.92(18) . . ?
N31 C31 S3 125.97(16) . . ?
N32 C31 S3 126.09(17) . . ?
C33 C32 N31 108.6(2) . . ?
C31 N32 C33 108.14(19) . . ?
C31 N32 C34 128.03(19) . . ?
C33 N32 C34 123.54(19) . . ?
C32 C33 N32 107.2(2) . . ?
N32 C34 C35 109.3(2) . . ?
N32 C34 C37 108.2(2) . . ?
C35 C34 C37 109.1(2) . . ?
N32 C34 C36 110.1(2) . . ?
C35 C34 C36 111.4(2) . . ?
C37 C34 C36 108.7(2) . . ?
N41 C41 N42 108.22(18) . . ?
N41 C41 S4 125.65(17) . . ?
N42 C41 S4 126.12(17) . . ?
C41 N41 C42 107.88(19) . . ?
C41 N41 B2 132.88(18) . . ?
C42 N41 B2 118.61(19) . . ?
C41 N42 C43 108.06(19) . . ?
C41 N42 C44 127.97(19) . . ?
C43 N42 C44 123.70(19) . . ?
C43 C42 N41 108.8(2) . . ?
C42 C43 N42 107.0(2) . . ?
N42 C44 C47 109.2(2) . . ?
N42 C44 C45 108.5(2) . . ?
C47 C44 C45 109.4(2) . . ?
N42 C44 C46 109.6(2) . . ?
C47 C44 C46 112.0(2) . . ?
C45 C44 C46 108.1(2) . . ?
C51 N51 C52 108.10(18) . . ?
C51 N51 B2 134.54(18) . . ?
C52 N51 B2 117.36(18) . . ?
N51 C51 N52 107.94(18) . . ?
N51 C51 S5 124.15(16) . . ?
N52 C51 S5 127.90(16) . . ?
C51 N52 C53 108.30(17) . . ?
C51 N52 C54 133.62(18) . . ?
C53 N52 C54 117.96(17) . . ?
C53 C52 N51 108.7(2) . . ?
C52 C53 N52 106.94(19) . . ?
N52 C54 C57 107.03(18) . . ?
N52 C54 C56 113.92(17) . . ?
C57 C54 C56 109.87(18) . . ?
N52 C54 C55 107.55(17) . . ?
C57 C54 C55 110.44(19) . . ?
C56 C54 C55 108.00(18) . . ?
C61 N61 C62 108.34(18) . . ?
C61 N61 B2 133.41(18) . . ?
C62 N61 B2 118.23(18) . . ?
N61 C61 N62 107.40(17) . . ?
N61 C61 S6 125.85(16) . . ?
N62 C61 S6 126.63(16) . . ?
C63 C62 N61 108.8(2) . . ?
C61 N62 C63 108.08(19) . . ?
C61 N62 C64 128.37(18) . . ?
C63 N62 C64 123.50(18) . . ?
C62 C63 N62 107.4(2) . . ?
N62 C64 C66 108.82(19) . . ?
N62 C64 C65 109.69(18) . . ?
C66 C64 C65 112.0(2) . . ?
N62 C64 C67 108.81(18) . . ?
C66 C64 C67 108.95(19) . . ?
C65 C64 C67 108.5(2) . . ?
N71 C71 C72 177.7(4) . . ?
N81 C81 C82 179.1(4) . . ?
N91 C91 C92 179.3(4) . . ?
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
In1 S2 2.5889(5) . ?
In1 S2 2.5889(5) 3_666 ?
In1 S3 2.6116(5) . ?
In1 S3 2.6116(5) 3_666 ?
In1 S1 2.6609(5) 3_666 ?
In1 S1 2.6609(5) . ?
In2 S5 2.5843(5) . ?
In2 S5 2.5843(5) 3_565 ?
In2 S4 2.6091(5) 3_565 ?
In2 S4 2.6091(5) . ?
In2 S6 2.6650(5) 3_565 ?
In2 S6 2.6650(5) . ?
B1 H1 1.119(15) . ?
B1 N31 1.546(3) . ?
B1 N21 1.552(3) . ?
B1 N11 1.552(3) . ?
B2 H2 1.093(16) . ?
B2 N61 1.547(3) . ?
B2 N51 1.551(3) . ?
B2 N41 1.556(3) . ?
S1 C11 1.724(2) . ?
S2 C21 1.727(2) . ?
S3 C31 1.727(2) . ?
S4 C41 1.725(2) . ?
S5 C51 1.726(2) . ?
S6 C61 1.724(2) . ?
C11 N11 1.351(3) . ?
C11 N12 1.380(3) . ?
N11 C12 1.386(3) . ?
N12 C13 1.390(3) . ?
N12 C14 1.499(3) . ?
C12 C13 1.338(3) . ?
C14 C17 1.523(3) . ?
C14 C16 1.528(3) . ?
C14 C15 1.530(3) . ?
C21 N21 1.349(3) . ?
C21 N22 1.365(3) . ?
N21 C22 1.377(3) . ?
N22 C23 1.389(3) . ?
N22 C24 1.509(3) . ?
C22 C23 1.346(3) . ?
C24 C27 1.523(3) . ?
C24 C25 1.527(3) . ?
C24 C26 1.535(3) . ?
N31 C31 1.351(3) . ?
N31 C32 1.383(3) . ?
C31 N32 1.366(3) . ?
C32 C33 1.345(4) . ?
N32 C33 1.392(3) . ?
N32 C34 1.504(3) . ?
C34 C35 1.524(4) . ?
C34 C37 1.525(3) . ?
C34 C36 1.528(3) . ?
C41 N41 1.351(3) . ?
C41 N42 1.367(3) . ?
N41 C42 1.383(3) . ?
N42 C43 1.391(3) . ?
N42 C44 1.503(3) . ?
C42 C43 1.349(3) . ?
C44 C47 1.524(4) . ?
C44 C45 1.528(3) . ?
C44 C46 1.531(4) . ?
N51 C51 1.356(3) . ?
N51 C52 1.381(3) . ?
C51 N52 1.362(3) . ?
N52 C53 1.395(3) . ?
N52 C54 1.512(3) . ?
C52 C53 1.349(3) . ?
C54 C57 1.526(3) . ?
C54 C56 1.528(3) . ?
C54 C55 1.534(3) . ?
N61 C61 1.356(3) . ?
N61 C62 1.379(3) . ?
C61 N62 1.376(3) . ?
C62 C63 1.342(3) . ?
N62 C63 1.390(3) . ?
N62 C64 1.506(3) . ?
C64 C66 1.521(3) . ?
C64 C65 1.524(3) . ?
C64 C67 1.530(3) . ?
C71 N71 1.171(5) . ?
C71 C72 1.475(6) . ?
C81 N81 1.157(4) . ?
C81 C82 1.453(4) . ?
C91 N91 1.157(4) . ?
C91 C92 1.450(5) . ?
