#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:21:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179373 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327093.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_4327093
loop_
_publ_author_name
'Kevin Yurkerwich'
'Michael Yurkerwich'
'Gerard Parkin'
_publ_section_title
;
 Synthesis and Structural Characterization of
 Tris(2-mercapto-1-adamantylimidazolyl)hydroborato Complexes: A Sterically
 Demanding Tripodal [S3] Donor Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12284
_journal_page_last               12295
_journal_paper_doi               10.1021/ic201504d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C78 H104 B2 I4 In2 N12 S6'
_chemical_formula_weight         2160.95
_chemical_name_systematic
; 
 ? 
;
_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                98.6550(10)
_cell_angle_beta                 91.3010(10)
_cell_angle_gamma                117.7600(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8374(6)
_cell_length_b                   13.1735(6)
_cell_length_c                   28.5606(16)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      32.33
_cell_measurement_theta_min      2.19
_cell_volume                     4201.6(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            58814
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.221
_refine_diff_density_min         -2.650
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         20824
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+10.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                16392
_reflns_number_total             20824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201504d_si_002_05.cif
_cod_data_source_block           kys10
_cod_database_code               4327093
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
In1 In -0.5000 0.0000 -1.0000 0.01358(7) Uani 1 2 d S . .
In2 In 2.0000 0.5000 -0.5000 0.01540(7) Uani 1 2 d S . .
In3 In 1.05199(2) 0.03957(2) -0.246961(10) 0.02483(7) Uani 1 1 d D . .
I1 I 0.8641(3) -0.0707(2) -0.31453(14) 0.0502(5) Uani 0.816(16) 1 d PD A 1
I2 I 1.24096(10) 0.17694(14) -0.28962(4) 0.0296(3) Uani 0.816(16) 1 d PD A 1
I3 I 1.0262(3) 0.18488(18) -0.17587(5) 0.0335(3) Uani 0.816(16) 1 d PD A 1
I4 I 1.08647(13) -0.12019(17) -0.20955(13) 0.0263(3) Uani 0.816(16) 1 d PD A 1
I5 I 0.8454(5) -0.0520(9) -0.3034(4) 0.0362(15) Uani 0.184(16) 1 d PD A 2
I6 I 1.2368(5) 0.1814(7) -0.2901(3) 0.044(2) Uani 0.184(16) 1 d PD A 2
I7 I 1.0123(14) 0.1791(8) -0.1781(3) 0.048(2) Uani 0.184(16) 1 d PD A 2
I8 I 1.0857(8) -0.1298(7) -0.2175(6) 0.039(2) Uani 0.184(16) 1 d PD A 2
S1 S -0.41367(7) -0.14990(7) -1.01582(3) 0.01495(16) Uani 1 1 d . . .
S2 S -0.30121(7) 0.16408(7) -1.02230(3) 0.01492(16) Uani 1 1 d . . .
S3 S -0.41565(8) 0.06347(8) -0.91001(3) 0.01584(17) Uani 1 1 d . . .
S4 S 1.85862(8) 0.52123(8) -0.56265(3) 0.0225(2) Uani 1 1 d . . .
S5 S 1.93957(8) 0.60075(8) -0.42776(3) 0.01975(18) Uani 1 1 d . . .
S6 S 2.17674(8) 0.70503(7) -0.50924(3) 0.01711(17) Uani 1 1 d . . .
B1 B -0.1621(3) 0.0709(3) -0.95016(14) 0.0160(8) Uani 1 1 d . . .
H1 H -0.073(4) 0.088(3) -0.9366(14) 0.019 Uiso 1 1 d . . .
B2 B 1.9700(4) 0.7988(4) -0.49961(18) 0.0256(10) Uani 1 1 d . . .
H2 H 1.960(4) 0.876(4) -0.4987(16) 0.031 Uiso 1 1 d . . .
C11 C -0.2733(3) -0.0725(3) -1.03231(12) 0.0140(6) Uani 1 1 d . . .
N11 N -0.1793(2) 0.0140(2) -1.00316(10) 0.0148(6) Uani 1 1 d . . .
N12 N -0.2362(2) -0.0886(2) -1.07595(10) 0.0148(6) Uani 1 1 d . . .
C12 C -0.0832(3) 0.0534(3) -1.02921(13) 0.0184(7) Uani 1 1 d . . .
H12A H -0.0057 0.1139 -1.0175 0.022 Uiso 1 1 calc R . .
C13 C -0.1172(3) -0.0079(3) -1.07365(14) 0.0200(7) Uani 1 1 d . . .
H13A H -0.0688 0.0021 -1.0990 0.024 Uiso 1 1 calc R . .
C14 C -0.3021(3) -0.1832(3) -1.11839(12) 0.0159(7) Uani 1 1 d . . .
C15 C -0.2223(3) -0.1652(3) -1.15895(13) 0.0224(8) Uani 1 1 d . . .
H15A H -0.1999 -0.0884 -1.1678 0.027 Uiso 1 1 calc R . .
H15B H -0.1489 -0.1661 -1.1481 0.027 Uiso 1 1 calc R . .
C16 C -0.2874(4) -0.2622(4) -1.20246(14) 0.0268(9) Uani 1 1 d . . .
H16A H -0.2344 -0.2494 -1.2285 0.032 Uiso 1 1 calc R . .
C17 C -0.3194(5) -0.3804(4) -1.18886(15) 0.0345(10) Uani 1 1 d . . .
H17A H -0.2465 -0.3825 -1.1783 0.041 Uiso 1 1 calc R . .
H17B H -0.3610 -0.4434 -1.2168 0.041 Uiso 1 1 calc R . .
C18 C -0.3995(4) -0.3989(4) -1.14846(15) 0.0329(10) Uani 1 1 d . . .
H18A H -0.4213 -0.4763 -1.1395 0.040 Uiso 1 1 calc R . .
C19 C -0.3335(4) -0.3021(3) -1.10518(14) 0.0236(8) Uani 1 1 d . . .
H19A H -0.2603 -0.3034 -1.0945 0.028 Uiso 1 1 calc R . .
H19B H -0.3839 -0.3152 -1.0787 0.028 Uiso 1 1 calc R . .
C20 C -0.4149(3) -0.1817(3) -1.13559(13) 0.0219(8) Uani 1 1 d . . .
H20A H -0.3946 -0.1049 -1.1440 0.026 Uiso 1 1 calc R . .
H20B H -0.4674 -0.1939 -1.1098 0.026 Uiso 1 1 calc R . .
N21 N -0.1568(2) 0.1927(2) -0.94373(10) 0.0145(6) Uani 1 1 d . . .
C21 C -0.3999(4) -0.2597(4) -1.21980(15) 0.0306(9) Uani 1 1 d . . .
H21A H -0.4421 -0.3220 -1.2479 0.037 Uiso 1 1 calc R . .
H21B H -0.3790 -0.1836 -1.2292 0.037 Uiso 1 1 calc R . .
N22 N -0.1637(3) 0.3533(3) -0.95128(11) 0.0173(6) Uani 1 1 d . . .
C22 C -0.5115(4) -0.3961(4) -1.16540(16) 0.0386(11) Uani 1 1 d . . .
H22A H -0.5643 -0.4093 -1.1397 0.046 Uiso 1 1 calc R . .
H22B H -0.5543 -0.4593 -1.1932 0.046 Uiso 1 1 calc R . .
C23 C -0.4796(4) -0.2783(4) -1.17923(15) 0.0311(9) Uani 1 1 d . . .
H23A H -0.5536 -0.2772 -1.1901 0.037 Uiso 1 1 calc R . .
N31 N -0.2497(3) -0.0123(2) -0.91978(10) 0.0152(6) Uani 1 1 d . . .
C31 C -0.2062(3) 0.2381(3) -0.97094(12) 0.0147(7) Uani 1 1 d . . .
N32 N -0.3868(3) -0.1078(3) -0.87497(10) 0.0165(6) Uani 1 1 d . . .
C32 C -0.0851(3) 0.2799(3) -0.90599(13) 0.0190(7) Uani 1 1 d . . .
H32A H -0.0406 0.2717 -0.8812 0.023 Uiso 1 1 calc R . .
C33 C -0.0895(3) 0.3781(3) -0.91061(13) 0.0203(7) Uani 1 1 d . . .
H33A H -0.0489 0.4513 -0.8897 0.024 Uiso 1 1 calc R . .
C34 C -0.1984(3) 0.4376(3) -0.96783(13) 0.0168(7) Uani 1 1 d . . .
C35 C -0.1291(4) 0.5585(3) -0.93598(14) 0.0237(8) Uani 1 1 d . . .
H35A H -0.0431 0.5886 -0.9379 0.028 Uiso 1 1 calc R . .
H35B H -0.1447 0.5527 -0.9024 0.028 Uiso 1 1 calc R . .
C36 C -0.1687(4) 0.6426(3) -0.95303(15) 0.0261(8) Uani 1 1 d . . .
H36A H -0.1233 0.7216 -0.9326 0.031 Uiso 1 1 calc R . .
C37 C -0.1458(3) 0.6517(3) -1.00463(15) 0.0244(8) Uani 1 1 d . . .
H37A H -0.0602 0.6827 -1.0076 0.029 Uiso 1 1 calc R . .
H37B H -0.1709 0.7060 -1.0151 0.029 Uiso 1 1 calc R . .
C38 C -0.2151(3) 0.5311(3) -1.03598(14) 0.0205(7) Uani 1 1 d . . .
H38A H -0.2004 0.5369 -1.0699 0.025 Uiso 1 1 calc R . .
C39 C -0.1727(3) 0.4495(3) -1.01951(13) 0.0172(7) Uani 1 1 d . . .
H39A H -0.2140 0.3718 -1.0404 0.021 Uiso 1 1 calc R . .
H39B H -0.0866 0.4815 -1.0218 0.021 Uiso 1 1 calc R . .
C40 C -0.3304(3) 0.3927(3) -0.96296(15) 0.0232(8) Uani 1 1 d . . .
H40A H -0.3449 0.3872 -0.9293 0.028 Uiso 1 1 calc R . .
H40B H -0.3765 0.3137 -0.9825 0.028 Uiso 1 1 calc R . .
N41 N 1.9823(3) 0.7594(3) -0.55191(12) 0.0227(7) Uani 1 1 d . . .
C41 C -0.3012(4) 0.5963(4) -0.94855(17) 0.0319(10) Uani 1 1 d . . .
H41A H -0.3163 0.5920 -0.9149 0.038 Uiso 1 1 calc R . .
H41B H -0.3272 0.6501 -0.9590 0.038 Uiso 1 1 calc R . .
C42 C -0.3481(3) 0.4833(3) -1.03129(16) 0.0268(9) Uani 1 1 d . . .
H42A H -0.3755 0.5354 -1.0423 0.032 Uiso 1 1 calc R . .
H42B H -0.3931 0.4050 -1.0515 0.032 Uiso 1 1 calc R . .
N42 N 1.9702(3) 0.6714(3) -0.62516(12) 0.0237(7) Uani 1 1 d . . .
C43 C -0.3710(3) 0.4753(3) -0.97940(16) 0.0268(9) Uani 1 1 d . . .
H43A H -0.4575 0.4448 -0.9764 0.032 Uiso 1 1 calc R . .
C51 C -0.3492(3) -0.0209(3) -0.90128(12) 0.0146(7) Uani 1 1 d . . .
N51 N 1.8563(3) 0.7092(3) -0.48132(14) 0.0306(8) Uani 1 1 d . . .
C52 C -0.2264(3) -0.0960(3) -0.90562(14) 0.0202(7) Uani 1 1 d . . .
H52A H -0.1621 -0.1097 -0.9138 0.024 Uiso 1 1 calc R . .
N52 N 1.7193(3) 0.5847(4) -0.44430(17) 0.0443(11) Uani 1 1 d . . .
C53 C -0.3098(3) -0.1548(3) -0.87829(13) 0.0200(7) Uani 1 1 d . . .
H53A H -0.3151 -0.2172 -0.8638 0.024 Uiso 1 1 calc R . .
C54 C -0.4867(3) -0.1436(3) -0.84402(13) 0.0196(7) Uani 1 1 d . . .
C55 C -0.4936(4) -0.2444(4) -0.82092(14) 0.0261(8) Uani 1 1 d . . .
H55A H -0.5062 -0.3109 -0.8460 0.031 Uiso 1 1 calc R . .
H55B H -0.4182 -0.2187 -0.8013 0.031 Uiso 1 1 calc R . .
C56 C -0.5960(4) -0.2828(4) -0.78967(16) 0.0349(10) Uani 1 1 d . . .
H56A H -0.5993 -0.3478 -0.7745 0.042 Uiso 1 1 calc R . .
C57 C -0.5743(5) -0.1796(4) -0.75056(16) 0.0398(11) Uani 1 1 d . . .
H57A H -0.4991 -0.1533 -0.7306 0.048 Uiso 1 1 calc R . .
H57B H -0.6393 -0.2037 -0.7298 0.048 Uiso 1 1 calc R . .
C58 C -0.5682(4) -0.0794(4) -0.77386(16) 0.0362(11) Uani 1 1 d . . .
H58A H -0.5551 -0.0123 -0.7485 0.043 Uiso 1 1 calc R . .
C59 C -0.4644(4) -0.0408(3) -0.80450(14) 0.0250(8) Uani 1 1 d . . .
H59A H -0.4574 0.0259 -0.8187 0.030 Uiso 1 1 calc R . .
H59B H -0.3896 -0.0156 -0.7845 0.030 Uiso 1 1 calc R . .
C60 C -0.6044(3) -0.1858(4) -0.87409(14) 0.0256(8) Uani 1 1 d . . .
H60A H -0.6177 -0.2519 -0.8995 0.031 Uiso 1 1 calc R . .
H60B H -0.6013 -0.1220 -0.8894 0.031 Uiso 1 1 calc R . .
N61 N 2.0828(3) 0.8385(3) -0.46529(12) 0.0215(7) Uani 1 1 d . . .
C61 C -0.7129(4) -0.3252(4) -0.81978(19) 0.0412(12) Uani 1 1 d . . .
H61A H -0.7789 -0.3507 -0.7995 0.049 Uiso 1 1 calc R . .
H61B H -0.7271 -0.3925 -0.8448 0.049 Uiso 1 1 calc R . .
N62 N 2.2510(3) 0.8761(3) -0.42812(11) 0.0220(7) Uani 1 1 d . . .
C62 C -0.6852(4) -0.1215(5) -0.80409(18) 0.0416(12) Uani 1 1 d . . .
H62A H -0.7508 -0.1454 -0.7837 0.050 Uiso 1 1 calc R . .
H62B H -0.6827 -0.0573 -0.8189 0.050 Uiso 1 1 calc R . .
C63 C -0.7067(4) -0.2247(4) -0.84278(17) 0.0369(11) Uani 1 1 d . . .
H63A H -0.7829 -0.2514 -0.8628 0.044 Uiso 1 1 calc R . .
C71 C 1.8357(4) 0.6328(4) -0.45167(15) 0.0264(9) Uani 1 1 d . . .
C72 C 1.7509(5) 0.7060(5) -0.4944(2) 0.0546(11) Uani 1 1 d U . .
H72A H 1.7399 0.7501 -0.5156 0.065 Uiso 1 1 calc R . .
C73 C 1.6665(6) 0.6297(5) -0.4722(2) 0.0558(11) Uani 1 1 d U . .
H73A H 1.5851 0.6099 -0.4750 0.067 Uiso 1 1 calc R . .
C74 C 1.6561(4) 0.5060(3) -0.40997(16) 0.0294(9) Uani 1 1 d DU . .
C75 C 1.5274(5) 0.4819(6) -0.4115(3) 0.073(2) Uani 1 1 d DU . .
H75A H 1.4876 0.4451 -0.4442 0.088 Uiso 1 1 calc R . .
H75B H 1.5249 0.5563 -0.4028 0.088 Uiso 1 1 calc R . .
C76 C 1.4619(5) 0.4005(4) -0.3766(2) 0.0554(16) Uani 1 1 d DU . .
H76A H 1.3787 0.3879 -0.3770 0.066 Uiso 1 1 calc R . .
C77 C 1.5258(5) 0.4577(5) -0.3269(2) 0.050 Uiso 1 1 d D . .
H77A H 1.4805 0.4111 -0.3033 0.060 Uiso 1 1 calc R . .
H77B H 1.5338 0.5369 -0.3185 0.060 Uiso 1 1 calc R . .
C78 C 1.6543(5) 0.4650(4) -0.3266(2) 0.050 Uiso 1 1 d D . .
H78A H 1.6965 0.4953 -0.2936 0.060 Uiso 1 1 calc R . .
C79 C 1.7133(5) 0.5593(5) -0.35917(18) 0.050 Uiso 1 1 d D . .
H79A H 1.7022 0.6280 -0.3477 0.060 Uiso 1 1 calc R . .
H79B H 1.7993 0.5853 -0.3579 0.060 Uiso 1 1 calc R . .
C80 C 1.6547(4) 0.3911(4) -0.42522(18) 0.0388(11) Uani 1 1 d DU . .
H80A H 1.7369 0.4031 -0.4237 0.047 Uiso 1 1 calc R . .
H80B H 1.6186 0.3582 -0.4586 0.047 Uiso 1 1 calc R . .
C81 C 1.4604(5) 0.2861(4) -0.3926(2) 0.0507(14) Uani 1 1 d DU . .
H81A H 1.4169 0.2500 -0.4248 0.061 Uiso 1 1 calc R . .
H81B H 1.4195 0.2323 -0.3704 0.061 Uiso 1 1 calc R . .
C82 C 1.6470(5) 0.3512(5) -0.34576(19) 0.050 Uiso 1 1 d D . .
H82A H 1.7278 0.3600 -0.3465 0.060 Uiso 1 1 calc R . .
H82B H 1.6045 0.2949 -0.3247 0.060 Uiso 1 1 calc R . .
C83 C 1.5854(5) 0.3066(5) -0.3935(2) 0.0615(18) Uani 1 1 d DU . .
H83A H 1.5834 0.2303 -0.4055 0.074 Uiso 1 1 calc R . .
C91 C 2.1696(3) 0.8084(3) -0.46639(13) 0.0186(7) Uani 1 1 d . . .
C92 C 2.1079(4) 0.9233(4) -0.42563(16) 0.0317(10) Uani 1 1 d . . .
H92A H 2.0604 0.9589 -0.4162 0.038 Uiso 1 1 calc R . .
C93 C 2.2108(4) 0.9465(4) -0.40279(16) 0.0334(10) Uani 1 1 d . . .
H93A H 2.2494 1.0015 -0.3743 0.040 Uiso 1 1 calc R . .
C94 C 2.3662(3) 0.8795(3) -0.41491(13) 0.0228(8) Uani 1 1 d . . .
C95 C 2.4304(4) 0.9708(4) -0.36923(15) 0.0363(11) Uani 1 1 d . . .
H95A H 2.4461 1.0489 -0.3746 0.044 Uiso 1 1 calc R . .
H95B H 2.3798 0.9510 -0.3429 0.044 Uiso 1 1 calc R . .
C96 C 2.5475(4) 0.9724(5) -0.35579(16) 0.0421(12) Uani 1 1 d . . .
H96A H 2.5882 1.0311 -0.3260 0.051 Uiso 1 1 calc R . .
C97 C 2.6271(4) 1.0060(5) -0.39554(17) 0.0456(13) Uani 1 1 d . . .
H97A H 2.7028 1.0073 -0.3868 0.055 Uiso 1 1 calc R . .
H97B H 2.6447 1.0849 -0.4006 0.055 Uiso 1 1 calc R . .
C98 C 2.5637(4) 0.9167(6) -0.44121(17) 0.0489(14) Uani 1 1 d . . .
H98A H 2.6153 0.9376 -0.4676 0.059 Uiso 1 1 calc R . .
C99 C 2.4469(4) 0.9165(4) -0.45456(14) 0.0309(9) Uani 1 1 d . . .
H99A H 2.4632 0.9954 -0.4590 0.037 Uiso 1 1 calc R . .
H99B H 2.4072 0.8616 -0.4849 0.037 Uiso 1 1 calc R . .
C100 C 2.3436(4) 0.7601(4) -0.40606(18) 0.0357(11) Uani 1 1 d . . .
H10A H 2.3029 0.7009 -0.4352 0.043 Uiso 1 1 calc R . .
H10B H 2.2919 0.7379 -0.3802 0.043 Uiso 1 1 calc R . .
C101 C 2.5236(5) 0.8529(5) -0.3469(2) 0.0558(16) Uani 1 1 d . . .
H10C H 2.5991 0.8542 -0.3378 0.067 Uiso 1 1 calc R . .
H10D H 2.4731 0.8316 -0.3206 0.067 Uiso 1 1 calc R . .
C102 C 2.5383(5) 0.7967(6) -0.4323(2) 0.067(2) Uani 1 1 d . . .
H10E H 2.4977 0.7380 -0.4616 0.080 Uiso 1 1 calc R . .
H10F H 2.6138 0.7969 -0.4242 0.080 Uiso 1 1 calc R . .
C103 C 2.4617(5) 0.7639(5) -0.3922(2) 0.0553(16) Uani 1 1 d . . .
H10G H 2.4465 0.6851 -0.3868 0.066 Uiso 1 1 calc R . .
C111 C 1.9402(3) 0.6542(3) -0.58023(14) 0.0218(8) Uani 1 1 d . . .
C112 C 2.0417(4) 0.8443(4) -0.57887(16) 0.0297(9) Uani 1 1 d . . .
H11A H 2.0808 0.9261 -0.5676 0.036 Uiso 1 1 calc R . .
C113 C 2.0344(4) 0.7909(4) -0.62362(16) 0.0300(9) Uani 1 1 d . . .
H11B H 2.0673 0.8282 -0.6496 0.036 Uiso 1 1 calc R . .
C114 C 1.9330(3) 0.5829(3) -0.67044(14) 0.0247(8) Uani 1 1 d . . .
C115 C 1.7979(4) 0.5248(4) -0.68141(15) 0.0302(9) Uani 1 1 d . . .
H11C H 1.7733 0.5845 -0.6847 0.036 Uiso 1 1 calc R . .
H11D H 1.7590 0.4854 -0.6550 0.036 Uiso 1 1 calc R . .
C116 C 1.7604(4) 0.4352(4) -0.72797(15) 0.0363(11) Uani 1 1 d . . .
H11E H 1.6723 0.3961 -0.7349 0.044 Uiso 1 1 calc R . .
C117 C 1.8177(4) 0.4970(5) -0.76943(16) 0.0402(11) Uani 1 1 d . . .
H11F H 1.7924 0.4396 -0.7996 0.048 Uiso 1 1 calc R . .
H11G H 1.7927 0.5563 -0.7731 0.048 Uiso 1 1 calc R . .
C118 C 1.9524(4) 0.5554(4) -0.75828(16) 0.0354(10) Uani 1 1 d . . .
H11H H 1.9907 0.5965 -0.7848 0.043 Uiso 1 1 calc R . .
C119 C 1.9901(4) 0.6447(4) -0.71189(15) 0.0305(9) Uani 1 1 d . . .
H11I H 1.9652 0.7042 -0.7152 0.037 Uiso 1 1 calc R . .
H11J H 2.0774 0.6847 -0.7051 0.037 Uiso 1 1 calc R . .
C120 C 1.9723(4) 0.4914(4) -0.66620(15) 0.0293(9) Uani 1 1 d . . .
H12B H 1.9369 0.4514 -0.6395 0.035 Uiso 1 1 calc R . .
H12C H 2.0595 0.5300 -0.6593 0.035 Uiso 1 1 calc R . .
C121 C 1.7988(4) 0.3432(4) -0.72318(17) 0.0409(12) Uani 1 1 d . . .
H12D H 1.7733 0.2852 -0.7531 0.049 Uiso 1 1 calc R . .
H12E H 1.7609 0.3020 -0.6971 0.049 Uiso 1 1 calc R . .
C122 C 1.9911(4) 0.4634(4) -0.75375(17) 0.0375(11) Uani 1 1 d . . .
H12F H 2.0784 0.5009 -0.7476 0.045 Uiso 1 1 calc R . .
H12G H 1.9662 0.4058 -0.7838 0.045 Uiso 1 1 calc R . .
C123 C 1.9338(4) 0.4018(4) -0.71255(16) 0.0362(10) Uani 1 1 d . . .
H12H H 1.9588 0.3415 -0.7092 0.043 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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
S3 In1 S3 180.00(4) . 2_453
S3 In1 S2 89.67(3) . 2_453
S3 In1 S2 90.33(3) 2_453 2_453
S3 In1 S2 90.33(3) . .
S3 In1 S2 89.67(3) 2_453 .
S2 In1 S2 179.998(1) 2_453 .
S3 In1 S1 87.70(3) . 2_453
S3 In1 S1 92.30(3) 2_453 2_453
S2 In1 S1 89.36(3) 2_453 2_453
S2 In1 S1 90.64(3) . 2_453
S3 In1 S1 92.30(3) . .
S3 In1 S1 87.69(3) 2_453 .
S2 In1 S1 90.64(3) 2_453 .
S2 In1 S1 89.36(3) . .
S1 In1 S1 180.000(1) 2_453 .
S5 In2 S5 180.00(4) 2_964 .
S5 In2 S6 89.64(3) 2_964 .
S5 In2 S6 90.36(3) . .
S5 In2 S6 90.36(3) 2_964 2_964
S5 In2 S6 89.64(3) . 2_964
S6 In2 S6 179.999(1) . 2_964
S5 In2 S4 86.98(3) 2_964 .
S5 In2 S4 93.02(3) . .
S6 In2 S4 90.67(3) . .
S6 In2 S4 89.32(3) 2_964 .
S5 In2 S4 93.02(3) 2_964 2_964
S5 In2 S4 86.98(3) . 2_964
S6 In2 S4 89.33(3) . 2_964
S6 In2 S4 90.68(3) 2_964 2_964
S4 In2 S4 179.998(1) . 2_964
I4 In3 I8 5.1(4) . .
I4 In3 I5 113.8(2) . .
I8 In3 I5 111.2(3) . .
I4 In3 I7 110.4(3) . .
I8 In3 I7 115.5(4) . .
I5 In3 I7 99.0(6) . .
I4 In3 I1 109.46(6) . .
I8 In3 I1 106.1(3) . .
I5 In3 I1 10.7(2) . .
I7 In3 I1 109.7(4) . .
I4 In3 I6 114.2(2) . .
I8 In3 I6 112.2(3) . .
I5 In3 I6 111.4(2) . .
I7 In3 I6 106.8(3) . .
I1 In3 I6 106.20(18) . .
I4 In3 I3 109.16(10) . .
I8 In3 I3 114.3(4) . .
I5 In3 I3 102.4(4) . .
I7 In3 I3 3.5(4) . .
I1 In3 I3 113.07(17) . .
I6 In3 I3 104.8(2) . .
I4 In3 I2 112.11(6) . .
I8 In3 I2 110.2(2) . .
I5 In3 I2 112.61(16) . .
I7 In3 I2 108.0(3) . .
I1 In3 I2 107.08(8) . .
I6 In3 I2 2.1(3) . .
I3 In3 I2 105.95(6) . .
C11 S1 In1 106.22(11) . .
C31 S2 In1 108.58(12) . .
C51 S3 In1 105.47(12) . .
C111 S4 In2 107.04(13) . .
C71 S5 In2 105.63(15) . .
C91 S6 In2 106.70(12) . .
H1 B1 N11 105(2) . .
H1 B1 N31 106(2) . .
N11 B1 N31 113.0(3) . .
H1 B1 N21 105(2) . .
N11 B1 N21 112.4(3) . .
N31 B1 N21 113.9(3) . .
H2 B2 N41 106(2) . .
H2 B2 N61 105(2) . .
N41 B2 N61 113.6(3) . .
H2 B2 N51 106(2) . .
N41 B2 N51 113.1(4) . .
N61 B2 N51 112.4(3) . .
N11 C11 N12 108.0(3) . .
N11 C11 S1 125.2(3) . .
N12 C11 S1 126.8(3) . .
C11 N11 C12 107.9(3) . .
C11 N11 B1 133.5(3) . .
C12 N11 B1 118.6(3) . .
C11 N12 C13 107.8(3) . .
C11 N12 C14 128.7(3) . .
C13 N12 C14 123.2(3) . .
C13 C12 N11 108.7(3) . .
C12 C13 N12 107.6(3) . .
N12 C14 C20 111.1(3) . .
N12 C14 C19 109.4(3) . .
C20 C14 C19 109.8(3) . .
N12 C14 C15 109.3(3) . .
C20 C14 C15 109.0(3) . .
C19 C14 C15 108.2(3) . .
C16 C15 C14 110.1(3) . .
C17 C16 C21 110.0(4) . .
C17 C16 C15 109.4(3) . .
C21 C16 C15 109.7(3) . .
C16 C17 C18 109.0(3) . .
C22 C18 C19 109.9(4) . .
C22 C18 C17 109.2(4) . .
C19 C18 C17 109.5(4) . .
C18 C19 C14 109.7(3) . .
C14 C20 C23 109.9(3) . .
C31 N21 C32 108.1(3) . .
C31 N21 B1 131.8(3) . .
C32 N21 B1 120.0(3) . .
C16 C21 C23 108.6(3) . .
C31 N22 C33 108.2(3) . .
C31 N22 C34 126.9(3) . .
C33 N22 C34 124.7(3) . .
C18 C22 C23 110.0(4) . .
C22 C23 C20 108.9(3) . .
C22 C23 C21 109.4(4) . .
C20 C23 C21 110.3(4) . .
C51 N31 C52 108.1(3) . .
C51 N31 B1 133.5(3) . .
C52 N31 B1 118.3(3) . .
N21 C31 N22 107.8(3) . .
N21 C31 S2 125.6(3) . .
N22 C31 S2 126.6(3) . .
C51 N32 C53 107.9(3) . .
C51 N32 C54 128.2(3) . .
C53 N32 C54 123.8(3) . .
C33 C32 N21 108.2(3) . .
C32 C33 N22 107.7(3) . .
N22 C34 C40 107.8(3) . .
N22 C34 C39 111.2(3) . .
C40 C34 C39 110.8(3) . .
N22 C34 C35 110.1(3) . .
C40 C34 C35 108.3(3) . .
C39 C34 C35 108.6(3) . .
C34 C35 C36 109.0(3) . .
C37 C36 C41 109.5(4) . .
C37 C36 C35 110.4(3) . .
C41 C36 C35 109.1(3) . .
C36 C37 C38 109.5(3) . .
C37 C38 C39 108.6(3) . .
C37 C38 C42 109.6(3) . .
C39 C38 C42 109.9(3) . .
C34 C39 C38 109.7(3) . .
C34 C40 C43 110.2(3) . .
C111 N41 C112 108.3(3) . .
C111 N41 B2 133.2(3) . .
C112 N41 B2 118.3(3) . .
C43 C41 C36 109.5(3) . .
C43 C42 C38 109.8(3) . .
C111 N42 C113 107.6(3) . .
C111 N42 C114 128.7(3) . .
C113 N42 C114 123.4(3) . .
C42 C43 C41 109.3(3) . .
C42 C43 C40 109.2(3) . .
C41 C43 C40 109.4(4) . .
N31 C51 N32 107.8(3) . .
N31 C51 S3 125.5(3) . .
N32 C51 S3 126.6(3) . .
C71 N51 C72 108.3(4) . .
C71 N51 B2 133.7(3) . .
C72 N51 B2 117.8(4) . .
C53 C52 N31 108.5(3) . .
C71 N52 C73 107.3(4) . .
C71 N52 C74 128.8(4) . .
C73 N52 C74 123.7(4) . .
C52 C53 N32 107.6(3) . .
N32 C54 C60 110.2(3) . .
N32 C54 C59 110.1(3) . .
C60 C54 C59 110.3(3) . .
N32 C54 C55 109.0(3) . .
C60 C54 C55 108.5(3) . .
C59 C54 C55 108.7(3) . .
C56 C55 C54 109.7(3) . .
C61 C56 C57 110.1(4) . .
C61 C56 C55 110.2(4) . .
C57 C56 C55 109.2(4) . .
C56 C57 C58 109.0(4) . .
C62 C58 C59 111.0(4) . .
C62 C58 C57 109.0(4) . .
C59 C58 C57 109.0(4) . .
C54 C59 C58 108.9(3) . .
C54 C60 C63 110.3(3) . .
C91 N61 C92 108.7(3) . .
C91 N61 B2 132.4(3) . .
C92 N61 B2 118.8(3) . .
C56 C61 C63 108.6(4) . .
C91 N62 C93 108.1(3) . .
C91 N62 C94 128.0(3) . .
C93 N62 C94 123.9(3) . .
C63 C62 C58 109.8(4) . .
C62 C63 C60 108.9(4) . .
C62 C63 C61 109.7(4) . .
C60 C63 C61 109.7(4) . .
N51 C71 N52 108.3(4) . .
N51 C71 S5 125.6(3) . .
N52 C71 S5 126.1(3) . .
C73 C72 N51 108.2(5) . .
C72 C73 N52 107.9(5) . .
N52 C74 C80 108.7(3) . .
N52 C74 C79 112.0(4) . .
C80 C74 C79 110.5(4) . .
N52 C74 C75 110.0(4) . .
C80 C74 C75 107.4(4) . .
C79 C74 C75 108.1(5) . .
C74 C75 C76 110.3(5) . .
C81 C76 C77 111.5(5) . .
C81 C76 C75 108.2(4) . .
C77 C76 C75 108.6(5) . .
C76 C77 C78 107.9(4) . .
C82 C78 C79 113.8(5) . .
C82 C78 C77 111.9(5) . .
C79 C78 C77 99.5(4) . .
C74 C79 C78 109.0(4) . .
C74 C80 C83 110.5(4) . .
C76 C81 C83 109.0(4) . .
C83 C82 C78 110.7(5) . .
C82 C83 C81 110.2(5) . .
C82 C83 C80 108.4(5) . .
C81 C83 C80 113.0(5) . .
N61 C91 N62 107.4(3) . .
N61 C91 S6 125.7(3) . .
N62 C91 S6 126.9(3) . .
C93 C92 N61 108.1(4) . .
C92 C93 N62 107.7(4) . .
N62 C94 C100 109.6(3) . .
N62 C94 C99 109.9(3) . .
C100 C94 C99 110.8(4) . .
N62 C94 C95 110.1(3) . .
C100 C94 C95 109.0(4) . .
C99 C94 C95 107.4(3) . .
C96 C95 C94 109.5(4) . .
C101 C96 C97 109.9(5) . .
C101 C96 C95 109.9(4) . .
C97 C96 C95 110.0(4) . .
C96 C97 C98 108.8(4) . .
C102 C98 C97 108.6(5) . .
C102 C98 C99 109.8(4) . .
C97 C98 C99 109.3(4) . .
C94 C99 C98 109.4(4) . .
C94 C100 C103 109.6(4) . .
C103 C101 C96 108.9(4) . .
C103 C102 C98 110.6(5) . .
C102 C103 C101 109.9(5) . .
C102 C103 C100 108.8(4) . .
C101 C103 C100 110.1(5) . .
N41 C111 N42 108.1(3) . .
N41 C111 S4 125.4(3) . .
N42 C111 S4 126.5(3) . .
C113 C112 N41 108.2(4) . .
C112 C113 N42 107.8(4) . .
N42 C114 C120 110.8(3) . .
N42 C114 C115 109.1(3) . .
C120 C114 C115 110.5(3) . .
N42 C114 C119 109.4(3) . .
C120 C114 C119 108.7(3) . .
C115 C114 C119 108.3(3) . .
C114 C115 C116 108.9(4) . .
C121 C116 C115 110.1(4) . .
C121 C116 C117 109.3(4) . .
C115 C116 C117 109.9(4) . .
C118 C117 C116 108.3(4) . .
C122 C118 C119 110.2(4) . .
C122 C118 C117 110.0(4) . .
C119 C118 C117 109.4(4) . .
C118 C119 C114 109.9(3) . .
C114 C120 C123 110.3(3) . .
C116 C121 C123 109.8(4) . .
C118 C122 C123 109.0(4) . .
C120 C123 C121 109.3(4) . .
C120 C123 C122 109.6(4) . .
C121 C123 C122 108.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S3 2.6194(9) .
In1 S3 2.6195(9) 2_453
In1 S2 2.6344(9) 2_453
In1 S2 2.6344(9) .
In1 S1 2.6691(8) 2_453
In1 S1 2.6692(8) .
In2 S5 2.6130(9) 2_964
In2 S5 2.6130(9) .
In2 S6 2.6544(9) .
In2 S6 2.6544(9) 2_964
In2 S4 2.6552(9) .
In2 S4 2.6552(9) 2_964
In3 I4 2.6999(5) .
In3 I8 2.7061(8) .
In3 I5 2.7071(8) .
In3 I7 2.7078(8) .
In3 I1 2.7081(5) .
In3 I6 2.7083(8) .
In3 I3 2.7109(5) .
In3 I2 2.7116(4) .
S1 C11 1.726(3) .
S2 C31 1.723(4) .
S3 C51 1.727(3) .
S4 C111 1.731(4) .
S5 C71 1.730(4) .
S6 C91 1.726(4) .
B1 H1 1.11(4) .
B1 N11 1.546(5) .
B1 N31 1.549(5) .
B1 N21 1.556(5) .
B2 H2 1.08(5) .
B2 N41 1.542(6) .
B2 N61 1.551(6) .
B2 N51 1.553(6) .
C11 N11 1.355(4) .
C11 N12 1.367(4) .
N11 C12 1.381(4) .
N12 C13 1.389(4) .
N12 C14 1.501(4) .
C12 C13 1.338(5) .
C14 C20 1.529(5) .
C14 C19 1.535(5) .
C14 C15 1.536(5) .
C15 C16 1.535(5) .
C16 C17 1.529(6) .
C16 C21 1.533(6) .
C17 C18 1.534(6) .
C18 C22 1.525(7) .
C18 C19 1.531(6) .
C20 C23 1.534(6) .
N21 C31 1.354(4) .
N21 C32 1.388(4) .
C21 C23 1.535(6) .
N22 C31 1.370(4) .
N22 C33 1.382(5) .
N22 C34 1.504(4) .
C22 C23 1.527(7) .
N31 C51 1.355(4) .
N31 C52 1.380(4) .
N32 C51 1.368(4) .
N32 C53 1.388(4) .
N32 C54 1.504(5) .
C32 C33 1.347(5) .
C34 C40 1.531(5) .
C34 C39 1.535(5) .
C34 C35 1.538(5) .
C35 C36 1.548(5) .
C36 C37 1.521(6) .
C36 C41 1.534(6) .
C37 C38 1.529(5) .
C38 C39 1.535(5) .
C38 C42 1.538(5) .
C40 C43 1.531(5) .
N41 C111 1.347(5) .
N41 C112 1.384(5) .
C41 C43 1.528(6) .
C42 C43 1.527(6) .
N42 C111 1.369(5) .
N42 C113 1.389(5) .
N42 C114 1.503(5) .
N51 C71 1.348(5) .
N51 C72 1.375(7) .
C52 C53 1.343(5) .
N52 C71 1.361(5) .
N52 C73 1.392(7) .
N52 C74 1.501(5) .
C54 C60 1.531(5) .
C54 C59 1.534(5) .
C54 C55 1.537(5) .
C55 C56 1.533(6) .
C56 C61 1.523(7) .
C56 C57 1.533(7) .
C57 C58 1.536(6) .
C58 C62 1.526(7) .
C58 C59 1.535(6) .
C60 C63 1.533(6) .
N61 C91 1.345(5) .
N61 C92 1.379(5) .
C61 C63 1.536(6) .
N62 C91 1.367(5) .
N62 C93 1.382(5) .
N62 C94 1.496(5) .
C62 C63 1.526(7) .
C72 C73 1.340(8) .
C74 C80 1.504(5) .
C74 C79 1.517(6) .
C74 C75 1.528(6) .
C75 C76 1.540(7) .
C76 C81 1.498(7) .
C76 C77 1.518(7) .
C77 C78 1.607(7) .
C78 C82 1.476(6) .
C78 C79 1.577(4) .
C80 C83 1.507(6) .
C81 C83 1.500(7) .
C82 C83 1.451(7) .
C92 C93 1.338(6) .
C94 C100 1.523(6) .
C94 C99 1.530(5) .
C94 C95 1.544(5) .
C95 C96 1.532(7) .
C96 C101 1.520(8) .
C96 C97 1.520(7) .
C97 C98 1.531(7) .
C98 C102 1.523(9) .
C98 C99 1.538(6) .
C100 C103 1.534(7) .
C101 C103 1.519(8) .
C102 C103 1.507(9) .
C112 C113 1.341(6) .
C114 C120 1.525(6) .
C114 C115 1.536(6) .
C114 C119 1.541(5) .
C115 C116 1.537(6) .
C116 C121 1.527(7) .
C116 C117 1.542(6) .
C117 C118 1.532(7) .
C118 C122 1.529(7) .
C118 C119 1.531(6) .
C120 C123 1.532(6) .
C121 C123 1.533(7) .
C122 C123 1.534(6) .
