#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:20:51 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178946 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/75/4117536.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_4117536
loop_
_publ_author_name
'Tao Wu'
'Xianhui Bu'
'Puhong Liao'
'Le Wang'
'Shou-Tian Zheng'
'Richard Ma'
'Pingyun Feng'
_publ_section_title
;
 Superbase Route to Supertetrahedral Chalcogenide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3619
_journal_page_last               3622
_journal_paper_doi               10.1021/ja210039u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C H In10 N O9.09 S16'
_chemical_formula_sum            'C H In10 N O9.09 S16'
_chemical_formula_weight         1833.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.8520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            11
_cell_length_a                   15.2866(4)
_cell_length_b                   30.0105(7)
_cell_length_c                   20.3917(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8742.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega Scan'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37624
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    8.196
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_description       plate
_exptl_crystal_F_000             9160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11342
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.736
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+158.2617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                7475
_reflns_number_total             11342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210039u_si_002_3.cif
_cod_data_source_block           ISC-3
_cod_original_cell_volume        8742.1(4)
_cod_database_code               4117536
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C66 C 0.019(5) 0.664(3) 0.385(4) 0.36(4) Uiso 1 1 d .
C65 C 0.608(4) 0.500(2) 0.108(3) 0.29(3) Uiso 1 1 d .
C64 C 0.069(4) 0.643(2) 0.299(3) 0.26(3) Uiso 1 1 d .
C63 C 0.509(6) 0.886(3) 0.128(5) 0.41(5) Uiso 1 1 d .
C62 C 0.435(3) 0.4679(15) 1.021(2) 0.196(17) Uiso 1 1 d .
C61 C 0.5000 0.5000 1.0000 0.161(18) Uiso 1 2 d S
In1 In 0.25909(13) 0.75808(6) 0.26317(8) 0.0899(5) Uani 1 1 d D
In2 In 0.20698(10) 0.66143(4) 0.13793(6) 0.0626(4) Uani 1 1 d .
In3 In 0.39967(11) 0.65509(5) 0.33445(7) 0.0790(5) Uani 1 1 d .
In4 In 0.44553(11) 0.73675(5) 0.18959(8) 0.0731(4) Uani 1 1 d .
In5 In 0.18897(12) 0.56176(5) 0.02026(8) 0.0832(5) Uani 1 1 d .
In6 In 0.36349(11) 0.54955(5) 0.20115(7) 0.0726(4) Uani 1 1 d .
In7 In 0.40385(11) 0.63254(5) 0.05318(7) 0.0712(4) Uani 1 1 d .
In8 In 0.54692(14) 0.55256(7) 0.38400(9) 0.1056(7) Uani 1 1 d .
In9 In 0.60100(11) 0.62388(5) 0.25191(8) 0.0804(5) Uani 1 1 d .
In10 In 0.62538(14) 0.70155(7) 0.11484(11) 0.1031(6) Uani 1 1 d .
S1 S 0.1294(4) 0.72224(19) 0.1720(3) 0.0781(15) Uani 1 1 d .
S2 S 0.3214(5) 0.7152(3) 0.3696(3) 0.105(2) Uani 1 1 d .
S3 S 0.3715(5) 0.79768(19) 0.2266(4) 0.099(2) Uani 1 1 d .
S4 S 0.0942(4) 0.61903(18) 0.0465(3) 0.0809(16) Uani 1 1 d .
S5 S 0.2823(3) 0.61085(16) 0.2395(2) 0.0647(13) Uani 1 1 d .
S6 S 0.3253(3) 0.69444(15) 0.0934(2) 0.0588(12) Uani 1 1 d .
S7 S 0.4744(5) 0.6081(3) 0.4343(3) 0.109(2) Uani 1 1 d .
S8 S 0.5210(4) 0.68571(18) 0.2906(3) 0.0725(14) Uani 1 1 d .
S9 S 0.5656(6) 0.7673(2) 0.1532(4) 0.112(2) Uani 1 1 d .
S10 S 0.2529(4) 0.50582(17) 0.1104(3) 0.0857(17) Uani 1 1 d .
S11 S 0.2920(5) 0.5894(2) -0.0384(3) 0.0888(18) Uani 1 1 d .
S12 S 0.4427(5) 0.5024(2) 0.3001(3) 0.106(2) Uani 1 1 d .
S13 S 0.4810(4) 0.58195(17) 0.1552(3) 0.0688(13) Uani 1 1 d .
S14 S 0.5161(5) 0.6661(2) 0.0101(4) 0.104(2) Uani 1 1 d .
S15 S 0.6774(5) 0.5762(3) 0.3510(4) 0.108(2) Uani 1 1 d .
S16 S 0.7155(5) 0.6518(3) 0.2069(5) 0.123(3) Uani 1 1 d .
N11 N 0.183(3) 0.8186(12) 0.2770(17) 0.309(12) Uani 1 1 d D
N12 N 0.077(3) 0.8582(12) 0.308(2) 0.309(12) Uani 1 1 d D
C11 C 0.160(4) 0.8500(16) 0.218(3) 0.309(12) Uani 1 1 d D
H11A H 0.2089 0.8722 0.2320 0.370 Uiso 1 1 calc R
H11B H 0.1692 0.8333 0.1801 0.370 Uiso 1 1 calc R
C12 C 0.075(4) 0.8751(16) 0.184(2) 0.309(12) Uani 1 1 d D
H12A H 0.0255 0.8570 0.1517 0.370 Uiso 1 1 calc R
H12B H 0.0852 0.9014 0.1602 0.370 Uiso 1 1 calc R
C13 C 0.056(5) 0.8861(16) 0.248(3) 0.309(12) Uani 1 1 d D
H13A H 0.0874 0.9142 0.2642 0.370 Uiso 1 1 calc R
H13B H -0.0107 0.8923 0.2325 0.370 Uiso 1 1 calc R
C14 C 0.000(4) 0.8373(13) 0.324(3) 0.309(12) Uani 1 1 d D
H14A H -0.0559 0.8412 0.2831 0.370 Uiso 1 1 calc R
H14B H -0.0084 0.8544 0.3617 0.370 Uiso 1 1 calc R
C15 C 0.005(4) 0.7893(14) 0.345(3) 0.309(12) Uani 1 1 d D
H15A H -0.0462 0.7720 0.3128 0.370 Uiso 1 1 calc R
H15B H 0.0079 0.7853 0.3925 0.370 Uiso 1 1 calc R
C16 C 0.099(4) 0.7787(14) 0.336(3) 0.309(12) Uani 1 1 d D
H16A H 0.1465 0.7720 0.3811 0.370 Uiso 1 1 calc R
H16B H 0.0923 0.7534 0.3050 0.370 Uiso 1 1 calc R
C17 C 0.123(3) 0.8197(12) 0.3053(17) 0.309(12) Uani 1 1 d D
N21 N 0.6237(19) 0.5160(10) 0.4816(12) 0.131(9) Uani 1 1 d .
N22 N 0.7219(15) 0.4625(10) 0.5466(12) 0.128(9) Uani 1 1 d .
C21 C 0.633(2) 0.5382(11) 0.5525(13) 0.147(13) Uani 1 1 d .
H21A H 0.6225 0.5700 0.5458 0.176 Uiso 1 1 calc R
H21B H 0.5856 0.5261 0.5691 0.176 Uiso 1 1 calc R
C22 C 0.732(2) 0.5295(13) 0.6085(14) 0.154(14) Uani 1 1 d .
H22A H 0.7363 0.5415 0.6536 0.185 Uiso 1 1 calc R
H22B H 0.7799 0.5435 0.5943 0.185 Uiso 1 1 calc R
C23 C 0.746(2) 0.4786(14) 0.6133(14) 0.150(14) Uani 1 1 d .
H23A H 0.8110 0.4715 0.6401 0.180 Uiso 1 1 calc R
H23B H 0.7072 0.4653 0.6365 0.180 Uiso 1 1 calc R
C24 C 0.754(3) 0.4186(13) 0.535(3) 0.20(2) Uani 1 1 d .
H24A H 0.7231 0.3958 0.5530 0.235 Uiso 1 1 calc R
H24B H 0.8209 0.4160 0.5594 0.235 Uiso 1 1 calc R
C25 C 0.727(9) 0.413(3) 0.448(3) 0.79(17) Uani 1 1 d .
H25A H 0.7812 0.4157 0.4347 0.954 Uiso 1 1 calc R
H25B H 0.6967 0.3842 0.4314 0.954 Uiso 1 1 calc R
C26 C 0.659(3) 0.4514(13) 0.4211(16) 0.22(2) Uani 1 1 d .
H26A H 0.5956 0.4402 0.3980 0.259 Uiso 1 1 calc R
H26B H 0.6759 0.4688 0.3875 0.259 Uiso 1 1 calc R
C27 C 0.664(3) 0.4825(13) 0.4887(18) 0.144(13) Uani 1 1 d .
N31 N 0.7426(19) 0.7344(11) 0.0860(16) 0.144(10) Uani 1 1 d .
N32 N 0.858(2) 0.7295(10) 0.0418(13) 0.111(7) Uani 1 1 d .
C31 C 0.771(4) 0.7815(11) 0.107(2) 0.20(2) Uani 1 1 d .
H31A H 0.7266 0.8017 0.0752 0.234 Uiso 1 1 calc R
H31B H 0.7710 0.7868 0.1540 0.234 Uiso 1 1 calc R
C32 C 0.866(4) 0.7901(19) 0.106(4) 0.33(5) Uani 1 1 d .
H32A H 0.8688 0.8220 0.0993 0.391 Uiso 1 1 calc R
H32B H 0.9087 0.7838 0.1528 0.391 Uiso 1 1 calc R
C33 C 0.900(2) 0.7729(13) 0.0657(16) 0.128(11) Uani 1 1 d .
H33A H 0.9674 0.7694 0.0898 0.153 Uiso 1 1 calc R
H33B H 0.8907 0.7922 0.0255 0.153 Uiso 1 1 calc R
C34 C 0.900(3) 0.6957(16) 0.015(2) 0.171(15) Uani 1 1 d .
H34A H 0.9560 0.6852 0.0511 0.205 Uiso 1 1 calc R
H34B H 0.9171 0.7077 -0.0232 0.205 Uiso 1 1 calc R
C35 C 0.832(3) 0.6567(15) -0.013(3) 0.185(17) Uani 1 1 d .
H35A H 0.8639 0.6281 -0.0046 0.222 Uiso 1 1 calc R
H35B H 0.7947 0.6598 -0.0624 0.222 Uiso 1 1 calc R
C36 C 0.775(3) 0.6644(12) 0.0346(19) 0.145(12) Uani 1 1 d .
H36A H 0.7091 0.6580 0.0090 0.174 Uiso 1 1 calc R
H36B H 0.7966 0.6448 0.0750 0.174 Uiso 1 1 calc R
C37 C 0.786(3) 0.7113(13) 0.058(2) 0.141(12) Uani 1 1 d .
N41 N 0.0844(14) 0.5203(7) -0.0614(11) 0.103(6) Uani 1 1 d .
N42 N -0.0371(16) 0.5110(8) -0.1658(10) 0.121(8) Uani 1 1 d .
C41 C 0.083(2) 0.4717(8) -0.0503(12) 0.125(11) Uani 1 1 d .
H41A H 0.0401 0.4650 -0.0264 0.150 Uiso 1 1 calc R
H41B H 0.1450 0.4620 -0.0206 0.150 Uiso 1 1 calc R
C42 C 0.054(2) 0.4465(9) -0.1189(14) 0.120(9) Uani 1 1 d .
H42A H 0.0472 0.4151 -0.1107 0.144 Uiso 1 1 calc R
H42B H 0.1005 0.4499 -0.1404 0.144 Uiso 1 1 calc R
C43 C -0.039(2) 0.4651(9) -0.1665(14) 0.118(9) Uani 1 1 d .
H43A H -0.0515 0.4546 -0.2140 0.142 Uiso 1 1 calc R
H43B H -0.0883 0.4546 -0.1513 0.142 Uiso 1 1 calc R
C44 C -0.099(3) 0.5395(10) -0.2172(13) 0.158(15) Uani 1 1 d .
H44A H -0.1626 0.5281 -0.2312 0.189 Uiso 1 1 calc R
H44B H -0.0815 0.5406 -0.2584 0.189 Uiso 1 1 calc R
C45 C -0.095(4) 0.5882(15) -0.185(2) 0.29(4) Uani 1 1 d .
H45A H -0.1021 0.6114 -0.2201 0.343 Uiso 1 1 calc R
H45B H -0.1395 0.5924 -0.1621 0.343 Uiso 1 1 calc R
C46 C 0.005(3) 0.5848(10) -0.1337(16) 0.183(19) Uani 1 1 d .
H46A H 0.0126 0.6028 -0.0925 0.219 Uiso 1 1 calc R
H46B H 0.0483 0.5958 -0.1552 0.219 Uiso 1 1 calc R
C47 C 0.027(2) 0.5366(9) -0.1127(13) 0.119(10) Uani 1 1 d .
N51 N 0.078(3) 0.7457(15) 0.966(2) 0.26(2) Uiso 1 1 d D
N52 N 0.212(2) 0.7625(10) 0.9350(16) 0.163(10) Uiso 1 1 d D
C51 C 0.069(3) 0.7129(15) 0.910(2) 0.207(18) Uiso 1 1 d D
H51A H 0.0517 0.6846 0.9249 0.248 Uiso 1 1 calc R
H51B H 0.0164 0.7221 0.8687 0.248 Uiso 1 1 calc R
C52 C 0.148(3) 0.7054(14) 0.889(2) 0.190(16) Uiso 1 1 d D
H52A H 0.1194 0.6934 0.8417 0.228 Uiso 1 1 calc R
H52B H 0.1791 0.6803 0.9174 0.228 Uiso 1 1 calc R
C53 C 0.225(3) 0.7316(13) 0.884(2) 0.189(16) Uiso 1 1 d D
H53A H 0.2131 0.7447 0.8380 0.227 Uiso 1 1 calc R
H53B H 0.2847 0.7162 0.9005 0.227 Uiso 1 1 calc R
C54 C 0.277(3) 0.8004(14) 0.955(3) 0.23(2) Uiso 1 1 d D
H54A H 0.2783 0.8169 0.9147 0.275 Uiso 1 1 calc R
H54B H 0.3403 0.7908 0.9829 0.275 Uiso 1 1 calc R
C55 C 0.235(4) 0.8273(16) 0.998(3) 0.26(3) Uiso 1 1 d D
H55A H 0.2002 0.8518 0.9700 0.317 Uiso 1 1 calc R
H55B H 0.2853 0.8400 1.0379 0.317 Uiso 1 1 calc R
C56 C 0.170(3) 0.8014(13) 1.026(2) 0.189(16) Uiso 1 1 d D
H56A H 0.2015 0.7895 1.0732 0.227 Uiso 1 1 calc R
H56B H 0.1146 0.8180 1.0242 0.227 Uiso 1 1 calc R
C57 C 0.152(2) 0.7671(11) 0.9692(16) 0.132(10) Uiso 1 1 d D
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'
In In -0.7276 1.3100 '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'
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_3
C62 C61 C62 179.999(14) 3_667
N11 In1 S2 112.2(9) .
N11 In1 S3 95.8(10) .
S2 In1 S3 116.4(3) .
N11 In1 S1 97.8(10) .
S2 In1 S1 114.0(2) .
S3 In1 S1 117.2(2) .
S4 In2 S1 109.5(2) .
S4 In2 S5 108.26(19) .
S1 In2 S5 110.52(18) .
S4 In2 S6 109.89(19) .
S1 In2 S6 107.37(19) .
S5 In2 S6 111.30(16) .
S7 In3 S2 108.8(2) .
S7 In3 S5 109.8(2) .
S2 In3 S5 109.4(2) .
S7 In3 S8 109.2(2) .
S2 In3 S8 109.9(2) .
S5 In3 S8 109.70(17) .
S9 In4 S3 107.7(2) .
S9 In4 S8 108.1(2) .
S3 In4 S8 109.8(2) .
S9 In4 S6 112.4(2) .
S3 In4 S6 109.5(2) .
S8 In4 S6 109.27(16) .
N41 In5 S10 99.7(6) .
N41 In5 S4 103.5(6) .
S10 In5 S4 115.7(2) .
N41 In5 S11 103.9(6) .
S10 In5 S11 116.8(2) .
S4 In5 S11 114.1(2) .
S10 In6 S12 109.3(2) .
S10 In6 S5 110.58(19) .
S12 In6 S5 109.2(2) .
S10 In6 S13 109.0(2) .
S12 In6 S13 109.2(2) .
S5 In6 S13 109.55(17) .
S14 In7 S11 110.0(2) .
S14 In7 S6 107.2(2) .
S11 In7 S6 111.21(19) .
S14 In7 S13 111.7(2) .
S11 In7 S13 108.2(2) .
S6 In7 S13 108.46(16) .
N21 In8 S12 109.6(8) .
N21 In8 S7 97.9(8) .
S12 In8 S7 116.4(3) .
N21 In8 S15 99.8(8) .
S12 In8 S15 112.8(3) .
S7 In8 S15 117.4(3) .
S16 In9 S15 109.0(3) .
S16 In9 S8 111.6(3) .
S15 In9 S8 108.7(2) .
S16 In9 S13 107.7(3) .
S15 In9 S13 111.3(2) .
S8 In9 S13 108.56(17) .
N31 In10 S16 100.6(7) .
N31 In10 S9 98.7(8) .
S16 In10 S9 115.5(3) .
N31 In10 S14 108.4(8) .
S16 In10 S14 115.8(3) .
S9 In10 S14 114.8(3) .
In2 S1 In1 101.8(2) .
In1 S2 In3 102.1(2) .
In4 S3 In1 100.9(2) .
In2 S4 In5 103.1(2) .
In2 S5 In6 108.81(18) .
In2 S5 In3 108.16(18) .
In6 S5 In3 109.50(19) .
In2 S6 In4 109.93(17) .
In2 S6 In7 108.57(18) .
In4 S6 In7 109.20(18) .
In3 S7 In8 101.3(2) .
In4 S8 In9 109.2(2) .
In4 S8 In3 109.7(2) .
In9 S8 In3 110.4(2) .
In4 S9 In10 101.9(3) .
In6 S10 In5 100.9(2) .
In7 S11 In5 101.9(2) .
In6 S12 In8 103.7(2) .
In6 S13 In9 108.8(2) .
In6 S13 In7 111.02(19) .
In9 S13 In7 110.2(2) .
In7 S14 In10 102.6(2) .
In9 S15 In8 101.9(2) .
In9 S16 In10 102.8(3) .
C17 N11 C11 111(3) .
C17 N11 In1 126(3) .
C11 N11 In1 114(3) .
C17 N12 C13 115(3) .
C17 N12 C14 97(4) .
C13 N12 C14 119(4) .
C12 C11 N11 129(4) .
C11 C12 C13 97(4) .
N12 C13 C12 125(4) .
N12 C14 C15 121(4) .
C14 C15 C16 97(3) .
C17 C16 C15 105(3) .
N11 C17 N12 121(4) .
N11 C17 C16 121(4) .
N12 C17 C16 118(4) .
C27 N21 C21 113(3) .
C27 N21 In8 129(3) .
C21 N21 In8 118(2) .
C27 N22 C23 125(3) .
C27 N22 C24 115(3) .
C23 N22 C24 120(3) .
C22 C21 N21 111(3) .
C21 C22 C23 107(3) .
N22 C23 C22 108(3) .
N22 C24 C25 107(3) .
C26 C25 C24 100(5) .
C25 C26 C27 108(3) .
N21 C27 N22 131(4) .
N21 C27 C26 122(3) .
N22 C27 C26 108(3) .
C37 N31 C31 121(3) .
C37 N31 In10 118(3) .
C31 N31 In10 120(2) .
C37 N32 C34 109(3) .
C37 N32 C33 125(3) .
C34 N32 C33 125(3) .
C32 C31 N31 110(3) .
C33 C32 C31 126(5) .
C32 C33 N32 111(4) .
N32 C34 C35 111(3) .
C34 C35 C36 97(3) .
C37 C36 C35 109(3) .
N31 C37 N32 120(4) .
N31 C37 C36 132(4) .
N32 C37 C36 108(4) .
C47 N41 C41 119(2) .
C47 N41 In5 122(2) .
C41 N41 In5 118.8(15) .
C43 N42 C47 124(2) .
C43 N42 C44 126(2) .
C47 N42 C44 110(2) .
N41 C41 C42 112(2) .
C41 C42 C43 108(2) .
N42 C43 C42 111(2) .
N42 C44 C45 109(2) .
C46 C45 C44 96(4) .
C45 C46 C47 109(3) .
N41 C47 N42 123(3) .
N41 C47 C46 131(3) .
N42 C47 C46 107(2) .
C57 N51 C51 103(4) .
C57 N52 C53 137(3) .
C57 N52 C54 107(3) .
C53 N52 C54 116(3) .
C52 C51 N51 118(4) .
C51 C52 C53 137(4) .
C52 C53 N52 89(3) .
N52 C54 C55 101(4) .
C54 C55 C56 115(4) .
C57 C56 C55 91(3) .
N51 C57 N52 132(4) .
N51 C57 C56 107(3) .
N52 C57 C56 120(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C66 C64 2.25(9) .
C62 C61 1.55(5) .
C61 C62 1.55(5) 3_667
In1 N11 2.23(4) .
In1 S2 2.408(7) .
In1 S3 2.416(7) .
In1 S1 2.433(6) .
In2 S4 2.403(5) .
In2 S1 2.410(5) .
In2 S5 2.494(5) .
In2 S6 2.499(5) .
In3 S7 2.405(6) .
In3 S2 2.412(7) .
In3 S5 2.502(5) .
In3 S8 2.503(6) .
In4 S9 2.394(7) .
In4 S3 2.408(6) .
In4 S8 2.496(5) .
In4 S6 2.504(5) .
In5 N41 2.232(18) .
In5 S10 2.424(6) .
In5 S4 2.427(6) .
In5 S11 2.437(7) .
In6 S10 2.403(6) .
In6 S12 2.409(6) .
In6 S5 2.496(5) .
In6 S13 2.500(6) .
In7 S14 2.410(7) .
In7 S11 2.412(6) .
In7 S6 2.503(5) .
In7 S13 2.505(5) .
In8 N21 2.21(2) .
In8 S12 2.406(7) .
In8 S7 2.424(8) .
In8 S15 2.427(8) .
In9 S16 2.399(8) .
In9 S15 2.410(6) .
In9 S8 2.500(6) .
In9 S13 2.503(5) .
In10 N31 2.30(3) .
In10 S16 2.411(8) .
In10 S9 2.419(8) .
In10 S14 2.438(8) .
N11 C17 1.237(19) .
N11 C11 1.474(19) .
N12 C17 1.366(19) .
N12 C13 1.435(19) .
N12 C14 1.46(2) .
C11 C12 1.44(2) .
C12 C13 1.462(19) .
C14 C15 1.496(19) .
C15 C16 1.53(2) .
C16 C17 1.489(19) .
N21 C27 1.16(4) .
N21 C21 1.55(4) .
N22 C27 1.34(3) .
N22 C23 1.37(3) .
N22 C24 1.45(4) .
C21 C22 1.56(4) .
C22 C23 1.54(4) .
C24 C25 1.69(7) .
C25 C26 1.53(6) .
C26 C27 1.64(5) .
N31 C37 1.23(4) .
N31 C31 1.50(4) .
N32 C37 1.38(4) .
N32 C34 1.41(4) .
N32 C33 1.46(4) .
C31 C32 1.48(5) .
C32 C33 1.24(5) .
C34 C35 1.53(5) .
C35 C36 1.54(5) .
C36 C37 1.47(5) .
N41 C47 1.21(3) .
N41 C41 1.48(3) .
N42 C43 1.38(3) .
N42 C47 1.40(3) .
N42 C44 1.42(3) .
C41 C42 1.51(3) .
C42 C43 1.51(4) .
C44 C45 1.59(5) .
C45 C46 1.52(5) .
C46 C47 1.51(4) .
N51 C57 1.280(19) .
N51 C51 1.473(19) .
N52 C57 1.338(18) .
N52 C53 1.461(19) .
N52 C54 1.473(19) .
C51 C52 1.443(19) .
C52 C53 1.449(19) .
C54 C55 1.498(19) .
C55 C56 1.522(19) .
C56 C57 1.510(19) .
