#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051895.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_7051895
loop_
_publ_author_name
'Jin, Guoxia'
'Jones, Cameron'
'Junk, Peter C.'
'Stasch, Andreas'
'Woodul, William D.'
_publ_section_title
;
 Group 13 metal(i) and (ii) guanidinate complexes: effect of ligand
 backbone on metal oxidation state and coordination sphere
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              835
_journal_paper_doi               10.1039/b718799h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C62 H96 Cl2 In2 N6'
_chemical_formula_weight         1225.99
_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                116.69(3)
_cell_angle_beta                 97.26(3)
_cell_angle_gamma                96.81(3)
_cell_formula_units_Z            4
_cell_length_a                   14.424(3)
_cell_length_b                   22.313(5)
_cell_length_c                   22.538(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6302(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40299
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.194
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         21836
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1049
_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)+(0.0234P)²+120.1593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                16052
_reflns_number_total             21836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718799h.txt
_cod_data_source_block           compound12
_cod_original_cell_volume        6301(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051895
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 -0.54368(5) 1.25939(4) 0.70329(4) 0.0274(2) Uani 1 1 d . . .
Cl1 Cl -0.4420(2) 1.34044(16) 0.68597(18) 0.0420(8) Uani 1 1 d . . .
N1 N -0.6852(6) 1.2860(5) 0.7009(5) 0.029(2) Uani 1 1 d . . .
C1 C -0.7217(7) 1.2306(5) 0.6429(6) 0.025(2) Uani 1 1 d . . .
C82 C -0.2351(9) 0.6965(7) 0.8901(8) 0.045(3) Uani 1 1 d . . .
H82 H -0.2288 0.6576 0.8466 0.054 Uiso 1 1 calc R . .
In2 In -0.45121(5) 1.21179(4) 0.78106(4) 0.0278(2) Uani 1 1 d . . .
Cl2 Cl -0.5321(3) 1.11094(18) 0.7779(2) 0.0561(10) Uani 1 1 d . . .
N2 N -0.6570(6) 1.1933(5) 0.6157(5) 0.030(2) Uani 1 1 d . . .
C2 C -0.7231(8) 1.3311(6) 0.7540(6) 0.032(3) Uani 1 1 d . . .
In3 In -0.03189(5) 0.70898(4) 0.76451(4) 0.0275(2) Uani 1 1 d . . .
Cl3 Cl 0.0702(2) 0.70807(19) 0.85543(18) 0.0468(8) Uani 1 1 d . . .
N3 N -0.8192(6) 1.2093(5) 0.6105(5) 0.031(2) Uani 1 1 d . . .
C3 C -0.7397(8) 1.3932(6) 0.7575(6) 0.032(3) Uani 1 1 d . . .
In4 In 0.05859(5) 0.78524(4) 0.71553(4) 0.0275(2) Uani 1 1 d . . .
Cl4 Cl -0.0315(2) 0.80375(18) 0.63169(18) 0.0440(8) Uani 1 1 d . . .
N4 N -0.2972(6) 1.2186(5) 0.7901(5) 0.031(2) Uani 1 1 d . . .
C4 C -0.7726(10) 1.4381(7) 0.8111(8) 0.052(4) Uani 1 1 d . . .
H4 H -0.7829 1.4803 0.8133 0.063 Uiso 1 1 calc R . .
N5 N -0.3596(6) 1.2746(5) 0.8803(5) 0.028(2) Uani 1 1 d . . .
C5 C -0.7914(11) 1.4232(7) 0.8624(7) 0.049(4) Uani 1 1 d . . .
H5 H -0.8151 1.4546 0.8992 0.059 Uiso 1 1 calc R . .
N6 N -0.1885(6) 1.3006(5) 0.8909(5) 0.030(2) Uani 1 1 d . . .
C6 C -0.7751(8) 1.3613(6) 0.8594(7) 0.037(3) Uani 1 1 d . . .
H6 H -0.7884 1.3507 0.8943 0.045 Uiso 1 1 calc R . .
N7 N -0.1356(6) 0.6140(5) 0.7148(5) 0.029(2) Uani 1 1 d . . .
C7 C -0.7404(8) 1.3159(6) 0.8068(7) 0.035(3) Uani 1 1 d . . .
N8 N -0.1808(6) 0.7116(4) 0.7748(5) 0.030(2) Uani 1 1 d . . .
C8 C -0.7145(10) 1.4139(7) 0.7049(7) 0.044(3) Uani 1 1 d . . .
H8 H -0.7047 1.3721 0.6653 0.052 Uiso 1 1 calc R . .
N9 N -0.3050(6) 0.6132(5) 0.7093(5) 0.032(2) Uani 1 1 d . . .
C9 C -0.6245(10) 1.4664(8) 0.7307(8) 0.056(4) Uani 1 1 d . . .
H9A H -0.6335 1.5090 0.7678 0.084 Uiso 1 1 calc R . .
H9B H -0.6083 1.4750 0.6939 0.084 Uiso 1 1 calc R . .
H9C H -0.5727 1.4496 0.7474 0.084 Uiso 1 1 calc R . .
N10 N 0.1656(6) 0.8731(5) 0.7926(5) 0.028(2) Uani 1 1 d . . .
C10 C -0.7943(10) 1.4418(8) 0.6788(7) 0.052(4) Uani 1 1 d . . .
H10A H -0.8537 1.4076 0.6604 0.077 Uiso 1 1 calc R . .
H10B H -0.7762 1.4517 0.6432 0.077 Uiso 1 1 calc R . .
H10C H -0.8037 1.4839 0.7164 0.077 Uiso 1 1 calc R . .
N11 N 0.2063(6) 0.7925(4) 0.7040(5) 0.026(2) Uani 1 1 d . . .
C11 C -0.7214(9) 1.2510(8) 0.8072(9) 0.052(4) Uani 1 1 d . . .
H11 H -0.6892 1.2266 0.7688 0.063 Uiso 1 1 calc R . .
N12 N 0.3320(6) 0.8830(5) 0.7941(5) 0.027(2) Uani 1 1 d . . .
C12 C -0.6590(18) 1.2640(11) 0.8713(10) 0.108(8) Uani 1 1 d . . .
H12A H -0.6101 1.3053 0.8873 0.162 Uiso 1 1 calc R . .
H12B H -0.6284 1.2249 0.8631 0.162 Uiso 1 1 calc R . .
H12C H -0.6975 1.2705 0.9058 0.162 Uiso 1 1 calc R . .
C13 C -0.8143(16) 1.2019(11) 0.7984(12) 0.106(7) Uani 1 1 d U . .
H13A H -0.8007 1.1564 0.7869 0.159 Uiso 1 1 calc R . .
H13B H -0.8628 1.1987 0.7620 0.159 Uiso 1 1 calc R . .
H13C H -0.8379 1.2197 0.8409 0.159 Uiso 1 1 calc R . .
C14 C -0.6530(7) 1.1506(6) 0.5479(6) 0.029(3) Uani 1 1 d . . .
C15 C -0.6572(9) 1.0800(6) 0.5249(6) 0.034(3) Uani 1 1 d . . .
C16 C -0.6473(10) 1.0384(7) 0.4596(7) 0.047(4) Uani 1 1 d . . .
H16 H -0.6494 0.9909 0.4446 0.056 Uiso 1 1 calc R . .
C17 C -0.6341(9) 1.0656(7) 0.4156(7) 0.043(3) Uani 1 1 d . . .
H17 H -0.6299 1.0367 0.3701 0.051 Uiso 1 1 calc R . .
C18 C -0.6272(9) 1.1347(7) 0.4393(7) 0.039(3) Uani 1 1 d . . .
H18 H -0.6161 1.1532 0.4097 0.047 Uiso 1 1 calc R . .
C19 C -0.6356(8) 1.1781(6) 0.5041(6) 0.032(3) Uani 1 1 d . . .
C20 C -0.6675(9) 1.0490(6) 0.5730(7) 0.038(3) Uani 1 1 d . . .
H20 H -0.6794 1.0847 0.6165 0.045 Uiso 1 1 calc R . .
C21 C -0.5767(10) 1.0255(7) 0.5881(7) 0.049(4) Uani 1 1 d . . .
H21A H -0.5854 1.0043 0.6174 0.073 Uiso 1 1 calc R . .
H21B H -0.5236 1.0649 0.6111 0.073 Uiso 1 1 calc R . .
H21C H -0.5626 0.9920 0.5455 0.073 Uiso 1 1 calc R . .
C22 C -0.7514(11) 0.9878(7) 0.5418(7) 0.049(4) Uani 1 1 d . . .
H22A H -0.7377 0.9507 0.5014 0.074 Uiso 1 1 calc R . .
H22B H -0.8094 1.0018 0.5292 0.074 Uiso 1 1 calc R . .
H22C H -0.7607 0.9717 0.5750 0.074 Uiso 1 1 calc R . .
C23 C -0.6283(9) 1.2535(6) 0.5263(7) 0.038(3) Uani 1 1 d . . .
H23 H -0.6200 1.2772 0.5768 0.046 Uiso 1 1 calc R . .
C24 C -0.5409(12) 1.2830(8) 0.5094(8) 0.063(4) Uani 1 1 d . . .
H24A H -0.5377 1.2533 0.4621 0.095 Uiso 1 1 calc R . .
H24B H -0.4833 1.2857 0.5394 0.095 Uiso 1 1 calc R . .
H24C H -0.5453 1.3289 0.5157 0.095 Uiso 1 1 calc R . .
C25 C -0.7165(11) 1.2701(8) 0.4987(10) 0.067(5) Uani 1 1 d . . .
H25A H -0.7068 1.3194 0.5141 0.100 Uiso 1 1 calc R . .
H25B H -0.7707 1.2562 0.5150 0.100 Uiso 1 1 calc R . .
H25C H -0.7294 1.2454 0.4491 0.100 Uiso 1 1 calc R . .
C26 C -0.8824(10) 1.2603(7) 0.6270(6) 0.044(3) Uani 1 1 d . . .
H26 H -0.8386 1.3059 0.6473 0.053 Uiso 1 1 calc R . .
C27 C -0.9409(9) 1.2646(8) 0.6793(7) 0.055(4) Uani 1 1 d . . .
H27A H -0.9986 1.2288 0.6576 0.083 Uiso 1 1 calc R . .
H27B H -0.9588 1.3096 0.6996 0.083 Uiso 1 1 calc R . .
H27C H -0.9033 1.2584 0.7148 0.083 Uiso 1 1 calc R . .
C28 C -0.9458(10) 1.2539(8) 0.5644(8) 0.061(4) Uani 1 1 d . . .
H28A H -0.9071 1.2516 0.5309 0.091 Uiso 1 1 calc R . .
H28B H -0.9761 1.2937 0.5770 0.091 Uiso 1 1 calc R . .
H28C H -0.9949 1.2121 0.5448 0.091 Uiso 1 1 calc R . .
C29 C -0.8579(8) 1.1352(6) 0.5656(7) 0.040(3) Uani 1 1 d . . .
H29 H -0.8052 1.1117 0.5712 0.048 Uiso 1 1 calc R . .
C30 C -0.8810(9) 1.1137(8) 0.4911(7) 0.052(4) Uani 1 1 d . . .
H30A H -0.9422 1.1250 0.4800 0.078 Uiso 1 1 calc R . .
H30B H -0.8851 1.0642 0.4651 0.078 Uiso 1 1 calc R . .
H30C H -0.8308 1.1377 0.4796 0.078 Uiso 1 1 calc R . .
C31 C -0.9409(10) 1.1072(8) 0.5892(9) 0.064(5) Uani 1 1 d . . .
H31A H -0.9997 1.1195 0.5750 0.096 Uiso 1 1 calc R . .
H31B H -0.9264 1.1271 0.6387 0.096 Uiso 1 1 calc R . .
H31C H -0.9493 1.0573 0.5688 0.096 Uiso 1 1 calc R . .
C32 C -0.2767(8) 1.2663(5) 0.8564(6) 0.025(2) Uani 1 1 d . . .
C33 C -0.2412(7) 1.1749(6) 0.7506(6) 0.026(2) Uani 1 1 d . . .
C34 C -0.2018(8) 1.1282(6) 0.7682(7) 0.035(3) Uani 1 1 d . . .
C35 C -0.1515(10) 1.0852(7) 0.7238(8) 0.047(4) Uani 1 1 d . . .
H35 H -0.1258 1.0528 0.7339 0.057 Uiso 1 1 calc R . .
C36 C -0.1378(9) 1.0882(6) 0.6662(7) 0.044(3) Uani 1 1 d . . .
H36 H -0.1015 1.0588 0.6378 0.052 Uiso 1 1 calc R . .
C37 C -0.1755(9) 1.1326(6) 0.6489(7) 0.040(3) Uani 1 1 d . . .
H37 H -0.1660 1.1335 0.6084 0.048 Uiso 1 1 calc R . .
C38 C -0.2284(8) 1.1769(6) 0.6904(6) 0.030(3) Uani 1 1 d . . .
C39 C -0.2188(10) 1.1203(7) 0.8293(8) 0.047(4) Uani 1 1 d . . .
H39 H -0.2358 1.1635 0.8622 0.057 Uiso 1 1 calc R . .
C40 C -0.1271(10) 1.1097(9) 0.8653(9) 0.063(5) Uani 1 1 d . . .
H40A H -0.1362 1.1140 0.9093 0.094 Uiso 1 1 calc R . .
H40B H -0.0726 1.1445 0.8722 0.094 Uiso 1 1 calc R . .
H40C H -0.1151 1.0641 0.8371 0.094 Uiso 1 1 calc R . .
C41 C -0.3003(12) 1.0624(9) 0.8109(9) 0.070(5) Uani 1 1 d . . .
H41A H -0.3599 1.0733 0.7960 0.106 Uiso 1 1 calc R . .
H41B H -0.3049 1.0557 0.8506 0.106 Uiso 1 1 calc R . .
H41C H -0.2893 1.0204 0.7742 0.106 Uiso 1 1 calc R . .
C42 C -0.2756(8) 1.2219(6) 0.6667(6) 0.031(3) Uani 1 1 d . . .
H42 H -0.3002 1.2550 0.7056 0.038 Uiso 1 1 calc R . .
C43 C -0.2071(9) 1.2636(8) 0.6468(8) 0.050(4) Uani 1 1 d . . .
H43A H -0.1497 1.2869 0.6827 0.075 Uiso 1 1 calc R . .
H43B H -0.2381 1.2977 0.6404 0.075 Uiso 1 1 calc R . .
H43C H -0.1893 1.2332 0.6043 0.075 Uiso 1 1 calc R . .
C44 C -0.3599(10) 1.1804(7) 0.6094(7) 0.052(4) Uani 1 1 d . . .
H44A H -0.3379 1.1495 0.5693 0.077 Uiso 1 1 calc R . .
H44B H -0.3935 1.2112 0.5989 0.077 Uiso 1 1 calc R . .
H44C H -0.4033 1.1537 0.6228 0.077 Uiso 1 1 calc R . .
C45 C -0.3754(8) 1.3256(6) 0.9417(6) 0.030(3) Uani 1 1 d . . .
C46 C -0.3926(8) 1.3059(6) 0.9931(6) 0.036(3) Uani 1 1 d . . .
C47 C -0.4159(9) 1.3531(6) 1.0506(7) 0.041(3) Uani 1 1 d . . .
H47 H -0.4282 1.3406 1.0843 0.050 Uiso 1 1 calc R . .
C48 C -0.4223(11) 1.4182(8) 1.0615(7) 0.052(4) Uani 1 1 d . . .
H48 H -0.4357 1.4503 1.1030 0.062 Uiso 1 1 calc R . .
C49 C -0.4091(10) 1.4363(7) 1.0113(7) 0.048(4) Uani 1 1 d . . .
H49 H -0.4163 1.4806 1.0180 0.057 Uiso 1 1 calc R . .
C50 C -0.3854(9) 1.3907(6) 0.9511(7) 0.038(3) Uani 1 1 d . . .
C51 C -0.3899(10) 1.2345(7) 0.9830(7) 0.043(3) Uani 1 1 d . . .
H51 H -0.3671 1.2092 0.9400 0.051 Uiso 1 1 calc R . .
C52 C -0.3215(10) 1.2342(8) 1.0404(8) 0.057(4) Uani 1 1 d . . .
H52A H -0.3429 1.2581 1.0831 0.086 Uiso 1 1 calc R . .
H52B H -0.2573 1.2574 1.0442 0.086 Uiso 1 1 calc R . .
H52C H -0.3205 1.1868 1.0306 0.086 Uiso 1 1 calc R . .
C53 C -0.4877(9) 1.1954(8) 0.9759(9) 0.064(5) Uani 1 1 d . . .
H53A H -0.5093 1.2168 1.0189 0.096 Uiso 1 1 calc R . .
H53B H -0.4841 1.1479 0.9641 0.096 Uiso 1 1 calc R . .
H53C H -0.5329 1.1962 0.9401 0.096 Uiso 1 1 calc R . .
C54 C -0.3746(11) 1.4126(7) 0.8958(7) 0.047(4) Uani 1 1 d . . .
H54 H -0.3465 1.3781 0.8604 0.056 Uiso 1 1 calc R . .
C55 C -0.4769(12) 1.4124(8) 0.8627(8) 0.065(5) Uani 1 1 d . . .
H55A H -0.5047 1.4467 0.8969 0.097 Uiso 1 1 calc R . .
H55B H -0.5171 1.3671 0.8450 0.097 Uiso 1 1 calc R . .
H55C H -0.4728 1.4234 0.8255 0.097 Uiso 1 1 calc R . .
C56 C -0.3112(14) 1.4826(8) 0.9236(10) 0.078(6) Uani 1 1 d . . .
H56A H -0.3420 1.5176 0.9543 0.117 Uiso 1 1 calc R . .
H56B H -0.3010 1.4917 0.8860 0.117 Uiso 1 1 calc R . .
H56C H -0.2497 1.4836 0.9485 0.117 Uiso 1 1 calc R . .
C57 C -0.1194(7) 1.3177(7) 0.8538(6) 0.036(3) Uani 1 1 d . . .
H57 H -0.1571 1.3026 0.8074 0.043 Uiso 1 1 calc R . .
C58 C -0.0377(9) 1.2793(8) 0.8427(8) 0.052(4) Uani 1 1 d . . .
H58A H 0.0058 1.2952 0.8862 0.078 Uiso 1 1 calc R . .
H58B H -0.0032 1.2877 0.8116 0.078 Uiso 1 1 calc R . .
H58C H -0.0631 1.2301 0.8233 0.078 Uiso 1 1 calc R . .
C59 C -0.0832(10) 1.3923(7) 0.8821(9) 0.057(4) Uani 1 1 d . . .
H59A H -0.1371 1.4158 0.8855 0.085 Uiso 1 1 calc R . .
H59B H -0.0455 1.4002 0.8521 0.085 Uiso 1 1 calc R . .
H59C H -0.0431 1.4102 0.9272 0.085 Uiso 1 1 calc R . .
C60 C -0.1639(8) 1.3236(8) 0.9658(6) 0.045(3) Uani 1 1 d . . .
H60 H -0.2177 1.2995 0.9760 0.054 Uiso 1 1 calc R . .
C61 C -0.0758(13) 1.3016(11) 0.9859(9) 0.082(6) Uani 1 1 d . . .
H61A H -0.0845 1.2516 0.9607 0.123 Uiso 1 1 calc R . .
H61B H -0.0645 1.3163 1.0346 0.123 Uiso 1 1 calc R . .
H61C H -0.0209 1.3225 0.9753 0.123 Uiso 1 1 calc R . .
C62 C -0.1550(12) 1.4011(8) 1.0137(8) 0.067(5) Uani 1 1 d . . .
H62A H -0.0894 1.4249 1.0220 0.100 Uiso 1 1 calc R . .
H62B H -0.1713 1.4076 1.0568 0.100 Uiso 1 1 calc R . .
H62C H -0.1986 1.4196 0.9924 0.100 Uiso 1 1 calc R . .
C63 C -0.2101(7) 0.6454(6) 0.7338(6) 0.028(3) Uani 1 1 d . . .
C64 C -0.1302(8) 0.5494(6) 0.6638(6) 0.028(3) Uani 1 1 d . . .
C65 C -0.1065(8) 0.4993(6) 0.6838(6) 0.033(3) Uani 1 1 d . . .
C66 C -0.0931(9) 0.4375(6) 0.6348(7) 0.041(3) Uani 1 1 d . . .
H66 H -0.0772 0.4042 0.6476 0.049 Uiso 1 1 calc R . .
C67 C -0.1022(11) 0.4229(7) 0.5682(8) 0.052(4) Uani 1 1 d . . .
H67 H -0.0929 0.3800 0.5354 0.062 Uiso 1 1 calc R . .
C68 C -0.1250(10) 0.4709(7) 0.5485(7) 0.050(4) Uani 1 1 d . . .
H68 H -0.1306 0.4604 0.5022 0.060 Uiso 1 1 calc R . .
C69 C -0.1397(8) 0.5338(6) 0.5947(7) 0.035(3) Uani 1 1 d . . .
C70 C -0.0981(9) 0.5133(6) 0.7566(7) 0.038(3) Uani 1 1 d . . .
H70 H -0.1152 0.5587 0.7833 0.046 Uiso 1 1 calc R . .
C71 C -0.1649(10) 0.4588(8) 0.7634(9) 0.058(4) Uani 1 1 d . . .
H71A H -0.2284 0.4497 0.7361 0.087 Uiso 1 1 calc R . .
H71B H -0.1692 0.4754 0.8111 0.087 Uiso 1 1 calc R . .
H71C H -0.1397 0.4166 0.7474 0.087 Uiso 1 1 calc R . .
C72 C 0.0050(10) 0.5156(8) 0.7884(8) 0.053(4) Uani 1 1 d . . .
H72A H 0.0203 0.4699 0.7661 0.079 Uiso 1 1 calc R . .
H72B H 0.0100 0.5303 0.8370 0.079 Uiso 1 1 calc R . .
H72C H 0.0498 0.5480 0.7823 0.079 Uiso 1 1 calc R . .
C73 C -0.1610(11) 0.5854(7) 0.5703(8) 0.052(4) Uani 1 1 d . . .
H73 H -0.1783 0.6251 0.6081 0.062 Uiso 1 1 calc R . .
C74 C -0.0738(11) 0.6118(8) 0.5502(8) 0.058(4) Uani 1 1 d . . .
H74A H -0.0548 0.5732 0.5141 0.087 Uiso 1 1 calc R . .
H74B H -0.0211 0.6350 0.5897 0.087 Uiso 1 1 calc R . .
H74C H -0.0897 0.6441 0.5339 0.087 Uiso 1 1 calc R . .
C75 C -0.2453(11) 0.5530(8) 0.5092(8) 0.054(4) Uani 1 1 d . . .
H75A H -0.2635 0.5884 0.4983 0.081 Uiso 1 1 calc R . .
H75B H -0.2995 0.5322 0.5204 0.081 Uiso 1 1 calc R . .
H75C H -0.2264 0.5177 0.4700 0.081 Uiso 1 1 calc R . .
C76 C -0.2256(7) 0.7603(6) 0.8209(6) 0.031(3) Uani 1 1 d . . .
C77 C -0.2551(8) 0.7530(6) 0.8766(7) 0.037(3) Uani 1 1 d . . .
C78 C -0.2948(9) 0.8045(7) 0.9214(7) 0.040(3) Uani 1 1 d . . .
H78 H -0.3129 0.8015 0.9593 0.048 Uiso 1 1 calc R . .
C79 C -0.3087(10) 0.8621(7) 0.9114(8) 0.049(4) Uani 1 1 d . . .
H79 H -0.3400 0.8952 0.9406 0.059 Uiso 1 1 calc R . .
C80 C -0.2776(8) 0.8697(7) 0.8606(6) 0.037(3) Uani 1 1 d . . .
H80 H -0.2829 0.9097 0.8565 0.045 Uiso 1 1 calc R . .
C81 C -0.2372(8) 0.8181(6) 0.8135(6) 0.031(3) Uani 1 1 d . . .
C83 C -0.1423(10) 0.7173(9) 0.9417(9) 0.070(5) Uani 1 1 d . . .
H83A H -0.0901 0.7352 0.9264 0.104 Uiso 1 1 calc R . .
H83B H -0.1282 0.6773 0.9459 0.104 Uiso 1 1 calc R . .
H83C H -0.1490 0.7528 0.9858 0.104 Uiso 1 1 calc R . .
C84 C -0.3173(11) 0.6701(8) 0.9176(9) 0.065(5) Uani 1 1 d . . .
H84A H -0.3211 0.7064 0.9621 0.098 Uiso 1 1 calc R . .
H84B H -0.3038 0.6300 0.9217 0.098 Uiso 1 1 calc R . .
H84C H -0.3781 0.6576 0.8859 0.098 Uiso 1 1 calc R . .
C85 C -0.2018(9) 0.8315(7) 0.7586(7) 0.043(3) Uani 1 1 d . . .
H85 H -0.1751 0.7913 0.7296 0.052 Uiso 1 1 calc R . .
C86 C -0.1212(11) 0.8960(8) 0.7901(8) 0.062(4) Uani 1 1 d . . .
H86A H -0.1483 0.9370 0.8114 0.093 Uiso 1 1 calc R . .
H86B H -0.0901 0.8975 0.7545 0.093 Uiso 1 1 calc R . .
H86C H -0.0742 0.8941 0.8243 0.093 Uiso 1 1 calc R . .
C87 C -0.2811(11) 0.8405(8) 0.7123(8) 0.058(4) Uani 1 1 d . . .
H87A H -0.3256 0.7967 0.6843 0.088 Uiso 1 1 calc R . .
H87B H -0.2526 0.8558 0.6830 0.088 Uiso 1 1 calc R . .
H87C H -0.3154 0.8747 0.7403 0.088 Uiso 1 1 calc R . .
C88 C -0.3335(9) 0.5408(6) 0.6932(8) 0.045(4) Uani 1 1 d . . .
H88 H -0.2724 0.5237 0.6919 0.054 Uiso 1 1 calc R . .
C89 C -0.3943(11) 0.4945(7) 0.6238(9) 0.065(5) Uani 1 1 d . . .
H89A H -0.4513 0.5128 0.6181 0.098 Uiso 1 1 calc R . .
H89B H -0.4134 0.4486 0.6190 0.098 Uiso 1 1 calc R . .
H89C H -0.3578 0.4918 0.5892 0.098 Uiso 1 1 calc R . .
C90 C -0.3717(11) 0.5317(8) 0.7487(9) 0.062(4) Uani 1 1 d . . .
H90A H -0.3281 0.5614 0.7923 0.093 Uiso 1 1 calc R . .
H90B H -0.3770 0.4839 0.7391 0.093 Uiso 1 1 calc R . .
H90C H -0.4347 0.5440 0.7506 0.093 Uiso 1 1 calc R . .
C91 C -0.3753(8) 0.6533(6) 0.6994(7) 0.040(3) Uani 1 1 d . . .
H91 H -0.3417 0.7023 0.7250 0.049 Uiso 1 1 calc R . .
C92 C -0.4021(10) 0.6387(8) 0.6280(8) 0.059(4) Uani 1 1 d . . .
H92A H -0.3444 0.6452 0.6111 0.088 Uiso 1 1 calc R . .
H92B H -0.4428 0.6699 0.6252 0.088 Uiso 1 1 calc R . .
H92C H -0.4368 0.5913 0.6005 0.088 Uiso 1 1 calc R . .
C93 C -0.4628(10) 0.6490(8) 0.7293(9) 0.061(4) Uani 1 1 d . . .
H93A H -0.4984 0.6017 0.7063 0.092 Uiso 1 1 calc R . .
H93B H -0.5034 0.6789 0.7232 0.092 Uiso 1 1 calc R . .
H93C H -0.4430 0.6638 0.7778 0.092 Uiso 1 1 calc R . .
C94 C 0.2385(8) 0.8497(6) 0.7636(6) 0.028(3) Uani 1 1 d . . .
C95 C 0.1540(8) 0.9403(6) 0.8367(6) 0.033(3) Uani 1 1 d . . .
C96 C 0.1428(8) 0.9859(6) 0.8099(6) 0.034(3) Uani 1 1 d . . .
C97 C 0.1278(10) 1.0504(7) 0.8531(7) 0.046(3) Uani 1 1 d . . .
H97 H 0.1255 1.0829 0.8368 0.055 Uiso 1 1 calc R . .
C98 C 0.1166(11) 1.0687(7) 0.9162(8) 0.058(4) Uani 1 1 d . . .
H98 H 0.1029 1.1123 0.9435 0.070 Uiso 1 1 calc R . .
C99 C 0.1256(10) 1.0218(7) 0.9418(7) 0.046(3) Uani 1 1 d . . .
H99 H 0.1210 1.0348 0.9875 0.055 Uiso 1 1 calc R . .
C100 C 0.1409(8) 0.9578(6) 0.9015(7) 0.037(3) Uani 1 1 d . . .
C101 C 0.1481(9) 0.9671(7) 0.7350(7) 0.038(3) Uani 1 1 d . . .
H101 H 0.1426 0.9164 0.7092 0.046 Uiso 1 1 calc R . .
C102 C 0.0677(10) 0.9860(7) 0.7012(8) 0.053(4) Uani 1 1 d . . .
H10D H 0.0655 1.0342 0.7294 0.079 Uiso 1 1 calc R . .
H10E H 0.0071 0.9572 0.6956 0.079 Uiso 1 1 calc R . .
H10F H 0.0785 0.9790 0.6566 0.079 Uiso 1 1 calc R . .
C103 C 0.2446(10) 1.0013(8) 0.7314(8) 0.055(4) Uani 1 1 d . . .
H10G H 0.2489 0.9855 0.6838 0.082 Uiso 1 1 calc R . .
H10H H 0.2963 0.9891 0.7537 0.082 Uiso 1 1 calc R . .
H10I H 0.2502 1.0511 0.7543 0.082 Uiso 1 1 calc R . .
C104 C 0.1450(9) 0.9083(7) 0.9311(7) 0.037(3) Uani 1 1 d . . .
H104 H 0.1650 0.8668 0.8978 0.044 Uiso 1 1 calc R . .
C105 C 0.2146(13) 0.9374(8) 0.9970(8) 0.063(5) Uani 1 1 d . . .
H10J H 0.2784 0.9507 0.9907 0.094 Uiso 1 1 calc R . .
H10K H 0.2154 0.9029 1.0126 0.094 Uiso 1 1 calc R . .
H10L H 0.1956 0.9777 1.0309 0.094 Uiso 1 1 calc R . .
C106 C 0.0441(10) 0.8855(8) 0.9404(8) 0.056(4) Uani 1 1 d . . .
H10M H 0.0193 0.9260 0.9683 0.084 Uiso 1 1 calc R . .
H10N H 0.0481 0.8569 0.9630 0.084 Uiso 1 1 calc R . .
H10O H 0.0012 0.8593 0.8960 0.084 Uiso 1 1 calc R . .
C107 C 0.2541(8) 0.7429(5) 0.6607(6) 0.024(2) Uani 1 1 d . . .
C108 C 0.2650(7) 0.6845(6) 0.6681(6) 0.027(3) Uani 1 1 d . . .
C109 C 0.3068(9) 0.6369(6) 0.6239(6) 0.035(3) Uani 1 1 d . . .
H109 H 0.3150 0.5979 0.6292 0.041 Uiso 1 1 calc R . .
C110 C 0.3382(9) 0.6437(7) 0.5702(6) 0.037(3) Uani 1 1 d . . .
H110 H 0.3690 0.6102 0.5408 0.044 Uiso 1 1 calc R . .
C111 C 0.3245(10) 0.6978(7) 0.5609(7) 0.047(3) Uani 1 1 d . . .
H111 H 0.3425 0.7007 0.5230 0.056 Uiso 1 1 calc R . .
C112 C 0.2844(8) 0.7496(6) 0.6056(6) 0.034(3) Uani 1 1 d . . .
C113 C 0.2258(8) 0.6723(6) 0.7235(6) 0.028(3) Uani 1 1 d . . .
H113 H 0.2021 0.7137 0.7534 0.033 Uiso 1 1 calc R . .
C114 C 0.1411(9) 0.6114(6) 0.6866(8) 0.046(4) Uani 1 1 d . . .
H11A H 0.1623 0.5716 0.6538 0.070 Uiso 1 1 calc R . .
H11B H 0.0910 0.6234 0.6627 0.070 Uiso 1 1 calc R . .
H11C H 0.1159 0.6005 0.7197 0.070 Uiso 1 1 calc R . .
C115 C 0.2977(9) 0.6578(8) 0.7662(7) 0.047(4) Uani 1 1 d . . .
H11D H 0.2682 0.6494 0.7993 0.071 Uiso 1 1 calc R . .
H11E H 0.3509 0.6972 0.7901 0.071 Uiso 1 1 calc R . .
H11F H 0.3215 0.6173 0.7373 0.071 Uiso 1 1 calc R . .
C116 C 0.2638(10) 0.8080(7) 0.5915(7) 0.044(3) Uani 1 1 d . . .
H116 H 0.2530 0.8455 0.6344 0.053 Uiso 1 1 calc R . .
C117 C 0.3500(11) 0.8371(8) 0.5710(8) 0.058(4) Uani 1 1 d . . .
H11G H 0.4074 0.8503 0.6059 0.087 Uiso 1 1 calc R . .
H11H H 0.3374 0.8773 0.5666 0.087 Uiso 1 1 calc R . .
H11I H 0.3595 0.8021 0.5275 0.087 Uiso 1 1 calc R . .
C118 C 0.1751(12) 0.7852(9) 0.5384(8) 0.064(4) Uani 1 1 d . . .
H11J H 0.1807 0.7445 0.4977 0.095 Uiso 1 1 calc R . .
H11K H 0.1664 0.8220 0.5270 0.095 Uiso 1 1 calc R . .
H11L H 0.1200 0.7743 0.5557 0.095 Uiso 1 1 calc R . .
C119 C 0.3576(9) 0.9242(7) 0.8671(7) 0.043(3) Uani 1 1 d . . .
H119 H 0.2988 0.9157 0.8837 0.052 Uiso 1 1 calc R . .
C120 C 0.3809(9) 1.0014(7) 0.8942(7) 0.052(4) Uani 1 1 d . . .
H12D H 0.4468 1.0153 0.8918 0.078 Uiso 1 1 calc R . .
H12E H 0.3732 1.0245 0.9414 0.078 Uiso 1 1 calc R . .
H12F H 0.3375 1.0143 0.8667 0.078 Uiso 1 1 calc R . .
C121 C 0.4349(9) 0.9000(8) 0.9012(7) 0.051(4) Uani 1 1 d . . .
H12G H 0.4214 0.8499 0.8799 0.076 Uiso 1 1 calc R . .
H12H H 0.4342 0.9190 0.9496 0.076 Uiso 1 1 calc R . .
H12I H 0.4978 0.9159 0.8955 0.076 Uiso 1 1 calc R . .
C122 C 0.4072(9) 0.8685(6) 0.7515(7) 0.042(3) Uani 1 1 d . . .
H122 H 0.3727 0.8507 0.7037 0.050 Uiso 1 1 calc R . .
C123 C 0.4606(9) 0.8139(6) 0.7515(8) 0.047(4) Uani 1 1 d . . .
H12J H 0.5140 0.8346 0.7906 0.070 Uiso 1 1 calc R . .
H12K H 0.4850 0.7934 0.7096 0.070 Uiso 1 1 calc R . .
H12L H 0.4173 0.7784 0.7544 0.070 Uiso 1 1 calc R . .
C124 C 0.4794(9) 0.9340(7) 0.7682(8) 0.049(4) Uani 1 1 d . . .
H12M H 0.4455 0.9716 0.7759 0.073 Uiso 1 1 calc R . .
H12N H 0.5116 0.9253 0.7302 0.073 Uiso 1 1 calc R . .
H12O H 0.5268 0.9465 0.8091 0.073 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'
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'
N N 0.0061 0.0033 '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
N2 In1 N1 61.3(3) . . ?
N2 In1 Cl1 113.3(3) . . ?
N1 In1 Cl1 106.7(3) . . ?
N2 In1 In2 121.9(3) . . ?
N1 In1 In2 129.9(3) . . ?
Cl1 In1 In2 113.75(9) . . ?
C1 N1 C2 134.6(9) . . ?
C1 N1 In1 92.5(7) . . ?
C2 N1 In1 129.2(7) . . ?
N1 C1 N2 113.5(10) . . ?
N1 C1 N3 125.5(10) . . ?
N2 C1 N3 121.0(10) . . ?
C77 C82 C83 111.9(12) . . ?
C77 C82 C84 112.4(11) . . ?
C83 C82 C84 107.8(13) . . ?
N5 In2 N4 61.4(3) . . ?
N5 In2 Cl2 108.8(3) . . ?
N4 In2 Cl2 113.6(3) . . ?
N5 In2 In1 125.6(2) . . ?
N4 In2 In1 118.8(3) . . ?
Cl2 In2 In1 116.90(10) . . ?
C1 N2 C14 131.2(10) . . ?
C1 N2 In1 92.4(7) . . ?
C14 N2 In1 130.7(7) . . ?
N1 C2 C3 120.6(11) . . ?
N1 C2 C7 119.9(11) . . ?
C3 C2 C7 119.4(11) . . ?
N7 In3 N8 61.1(3) . . ?
N7 In3 Cl3 107.6(3) . . ?
N8 In3 Cl3 115.5(3) . . ?
N7 In3 In4 131.8(3) . . ?
N8 In3 In4 120.6(2) . . ?
Cl3 In3 In4 111.66(9) . . ?
C1 N3 C29 118.9(9) . . ?
C1 N3 C26 119.5(10) . . ?
C29 N3 C26 121.3(10) . . ?
C4 C3 C2 120.1(12) . . ?
C4 C3 C8 118.9(11) . . ?
C2 C3 C8 120.9(11) . . ?
N11 In4 N10 60.9(3) . . ?
N11 In4 Cl4 108.5(3) . . ?
N10 In4 Cl4 115.7(3) . . ?
N11 In4 In3 126.6(2) . . ?
N10 In4 In3 113.8(2) . . ?
Cl4 In4 In3 118.52(9) . . ?
C32 N4 C33 130.3(10) . . ?
C32 N4 In2 94.2(6) . . ?
C33 N4 In2 132.6(7) . . ?
C3 C4 C5 121.0(13) . . ?
C32 N5 C45 129.5(10) . . ?
C32 N5 In2 94.3(7) . . ?
C45 N5 In2 132.4(7) . . ?
C4 C5 C6 119.4(12) . . ?
C32 N6 C57 118.4(9) . . ?
C32 N6 C60 119.1(9) . . ?
C57 N6 C60 122.5(9) . . ?
C7 C6 C5 120.7(12) . . ?
C63 N7 C64 132.9(10) . . ?
C63 N7 In3 93.6(7) . . ?
C64 N7 In3 130.3(7) . . ?
C6 C7 C2 119.4(11) . . ?
C6 C7 C11 118.5(12) . . ?
C2 C7 C11 122.2(11) . . ?
C63 N8 C76 131.3(9) . . ?
C63 N8 In3 93.5(7) . . ?
C76 N8 In3 133.5(7) . . ?
C9 C8 C3 112.6(12) . . ?
C9 C8 C10 108.1(11) . . ?
C3 C8 C10 112.8(11) . . ?
C63 N9 C88 119.8(9) . . ?
C63 N9 C91 118.0(9) . . ?
C88 N9 C91 122.2(9) . . ?
C94 N10 C95 132.0(9) . . ?
C94 N10 In4 93.8(7) . . ?
C95 N10 In4 129.2(7) . . ?
C94 N11 C107 131.8(9) . . ?
C94 N11 In4 94.4(7) . . ?
C107 N11 In4 131.0(7) . . ?
C12 C11 C7 112.8(14) . . ?
C12 C11 C13 106.2(16) . . ?
C7 C11 C13 112.7(12) . . ?
C94 N12 C119 119.5(9) . . ?
C94 N12 C122 119.0(10) . . ?
C119 N12 C122 121.1(9) . . ?
N2 C14 C19 121.0(11) . . ?
N2 C14 C15 119.6(10) . . ?
C19 C14 C15 119.1(11) . . ?
C16 C15 C14 120.2(11) . . ?
C16 C15 C20 119.0(11) . . ?
C14 C15 C20 120.7(11) . . ?
C15 C16 C17 120.3(12) . . ?
C18 C17 C16 118.9(12) . . ?
C17 C18 C19 122.7(12) . . ?
C18 C19 C14 118.7(11) . . ?
C18 C19 C23 119.7(11) . . ?
C14 C19 C23 121.6(11) . . ?
C21 C20 C22 108.9(10) . . ?
C21 C20 C15 110.6(10) . . ?
C22 C20 C15 110.9(11) . . ?
C25 C23 C19 113.4(11) . . ?
C25 C23 C24 110.3(12) . . ?
C19 C23 C24 111.8(11) . . ?
N3 C26 C27 116.4(11) . . ?
N3 C26 C28 112.8(11) . . ?
C27 C26 C28 110.1(11) . . ?
N3 C29 C30 115.4(11) . . ?
N3 C29 C31 112.6(11) . . ?
C30 C29 C31 112.1(11) . . ?
N6 C32 N4 123.8(10) . . ?
N6 C32 N5 126.8(10) . . ?
N4 C32 N5 109.3(9) . . ?
N4 C33 C38 117.4(10) . . ?
N4 C33 C34 122.2(10) . . ?
C38 C33 C34 120.4(10) . . ?
C35 C34 C33 117.3(11) . . ?
C35 C34 C39 119.7(11) . . ?
C33 C34 C39 122.8(11) . . ?
C36 C35 C34 122.1(12) . . ?
C37 C36 C35 120.9(12) . . ?
C36 C37 C38 120.5(12) . . ?
C37 C38 C33 118.8(11) . . ?
C37 C38 C42 118.9(11) . . ?
C33 C38 C42 122.2(10) . . ?
C41 C39 C34 111.8(13) . . ?
C41 C39 C40 109.8(12) . . ?
C34 C39 C40 111.5(11) . . ?
C44 C42 C38 111.2(10) . . ?
C44 C42 C43 110.3(11) . . ?
C38 C42 C43 113.3(10) . . ?
C50 C45 N5 122.5(11) . . ?
C50 C45 C46 119.8(11) . . ?
N5 C45 C46 117.3(10) . . ?
C47 C46 C45 118.0(11) . . ?
C47 C46 C51 120.2(11) . . ?
C45 C46 C51 121.7(11) . . ?
C46 C47 C48 122.7(13) . . ?
C47 C48 C49 119.4(13) . . ?
C48 C49 C50 121.2(13) . . ?
C49 C50 C45 118.8(12) . . ?
C49 C50 C54 119.2(11) . . ?
C45 C50 C54 121.9(11) . . ?
C46 C51 C53 112.2(11) . . ?
C46 C51 C52 112.6(12) . . ?
C53 C51 C52 108.5(11) . . ?
C56 C54 C50 112.9(12) . . ?
C56 C54 C55 110.2(12) . . ?
C50 C54 C55 107.5(12) . . ?
C59 C57 N6 113.7(11) . . ?
C59 C57 C58 110.7(10) . . ?
N6 C57 C58 115.5(10) . . ?
C61 C60 N6 112.9(12) . . ?
C61 C60 C62 108.6(13) . . ?
N6 C60 C62 116.3(12) . . ?
N8 C63 N7 111.5(9) . . ?
N8 C63 N9 124.0(10) . . ?
N7 C63 N9 124.3(10) . . ?
N7 C64 C69 122.5(10) . . ?
N7 C64 C65 118.0(10) . . ?
C69 C64 C65 119.3(11) . . ?
C66 C65 C64 118.6(11) . . ?
C66 C65 C70 120.5(11) . . ?
C64 C65 C70 120.9(11) . . ?
C67 C66 C65 121.7(12) . . ?
C66 C67 C68 120.1(13) . . ?
C69 C68 C67 121.5(13) . . ?
C68 C69 C64 118.9(11) . . ?
C68 C69 C73 118.9(12) . . ?
C64 C69 C73 122.2(11) . . ?
C65 C70 C71 112.3(11) . . ?
C65 C70 C72 111.5(11) . . ?
C71 C70 C72 107.6(10) . . ?
C69 C73 C74 111.1(12) . . ?
C69 C73 C75 110.8(12) . . ?
C74 C73 C75 109.1(12) . . ?
C81 C76 N8 118.5(10) . . ?
C81 C76 C77 120.0(11) . . ?
N8 C76 C77 121.4(11) . . ?
C78 C77 C76 118.0(11) . . ?
C78 C77 C82 120.3(12) . . ?
C76 C77 C82 121.5(11) . . ?
C77 C78 C79 120.8(12) . . ?
C80 C79 C78 120.6(13) . . ?
C79 C80 C81 120.2(12) . . ?
C76 C81 C80 120.2(11) . . ?
C76 C81 C85 122.9(11) . . ?
C80 C81 C85 116.8(10) . . ?
C81 C85 C87 113.4(11) . . ?
C81 C85 C86 111.2(11) . . ?
C87 C85 C86 108.3(12) . . ?
N9 C88 C89 115.4(11) . . ?
N9 C88 C90 113.7(12) . . ?
C89 C88 C90 112.9(12) . . ?
C92 C91 N9 113.0(11) . . ?
C92 C91 C93 111.3(12) . . ?
N9 C91 C93 114.5(11) . . ?
N10 C94 N11 110.6(10) . . ?
N10 C94 N12 121.5(10) . . ?
N11 C94 N12 127.9(10) . . ?
C100 C95 C96 120.0(11) . . ?
C100 C95 N10 120.9(11) . . ?
C96 C95 N10 118.6(11) . . ?
C97 C96 C95 117.8(12) . . ?
C97 C96 C101 119.4(11) . . ?
C95 C96 C101 122.8(11) . . ?
C98 C97 C96 122.8(13) . . ?
C97 C98 C99 118.5(13) . . ?
C100 C99 C98 120.8(13) . . ?
C99 C100 C95 119.7(12) . . ?
C99 C100 C104 118.2(12) . . ?
C95 C100 C104 122.1(11) . . ?
C102 C101 C103 110.0(11) . . ?
C102 C101 C96 112.4(11) . . ?
C103 C101 C96 110.7(11) . . ?
C105 C104 C100 113.4(11) . . ?
C105 C104 C106 109.6(11) . . ?
C100 C104 C106 109.9(11) . . ?
C108 C107 N11 120.9(9) . . ?
C108 C107 C112 119.4(10) . . ?
N11 C107 C112 119.4(9) . . ?
C109 C108 C107 119.0(10) . . ?
C109 C108 C113 119.7(10) . . ?
C107 C108 C113 121.2(10) . . ?
C108 C109 C110 121.9(11) . . ?
C111 C110 C109 119.6(12) . . ?
C110 C111 C112 121.5(12) . . ?
C111 C112 C107 118.4(11) . . ?
C111 C112 C116 120.5(11) . . ?
C107 C112 C116 120.7(11) . . ?
C115 C113 C114 110.1(10) . . ?
C115 C113 C108 113.5(9) . . ?
C114 C113 C108 106.7(10) . . ?
C118 C116 C112 110.8(12) . . ?
C118 C116 C117 111.1(12) . . ?
C112 C116 C117 111.1(11) . . ?
N12 C119 C120 116.2(12) . . ?
N12 C119 C121 113.4(11) . . ?
C120 C119 C121 111.3(11) . . ?
N12 C122 C123 115.5(11) . . ?
N12 C122 C124 112.8(10) . . ?
C123 C122 C124 109.6(11) . . ?
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 N2 2.177(10) . ?
In1 N1 2.194(9) . ?
In1 Cl1 2.392(3) . ?
In1 In2 2.7196(13) . ?
N1 C1 1.316(14) . ?
N1 C2 1.399(15) . ?
C1 N2 1.346(14) . ?
C1 N3 1.416(13) . ?
C82 C77 1.473(18) . ?
C82 C83 1.53(2) . ?
C82 C84 1.575(17) . ?
In2 N5 2.171(10) . ?
In2 N4 2.185(9) . ?
In2 Cl2 2.375(3) . ?
N2 C14 1.406(15) . ?
C2 C3 1.402(16) . ?
C2 C7 1.419(17) . ?
In3 N7 2.163(9) . ?
In3 N8 2.194(9) . ?
In3 Cl3 2.377(3) . ?
In3 In4 2.7098(13) . ?
N3 C29 1.484(15) . ?
N3 C26 1.489(14) . ?
C3 C4 1.363(18) . ?
C3 C8 1.521(17) . ?
In4 N11 2.174(8) . ?
In4 N10 2.188(9) . ?
In4 Cl4 2.374(3) . ?
N4 C32 1.356(14) . ?
N4 C33 1.410(14) . ?
C4 C5 1.387(19) . ?
N5 C32 1.371(13) . ?
N5 C45 1.409(15) . ?
C5 C6 1.402(18) . ?
N6 C32 1.339(14) . ?
N6 C57 1.497(14) . ?
N6 C60 1.506(15) . ?
C6 C7 1.369(17) . ?
N7 C63 1.361(14) . ?
N7 C64 1.401(14) . ?
C7 C11 1.508(18) . ?
N8 C63 1.318(14) . ?
N8 C76 1.416(14) . ?
C8 C9 1.493(19) . ?
C8 C10 1.545(17) . ?
N9 C63 1.385(13) . ?
N9 C88 1.479(14) . ?
N9 C91 1.488(14) . ?
N10 C94 1.342(14) . ?
N10 C95 1.424(14) . ?
N11 C94 1.345(14) . ?
N11 C107 1.426(14) . ?
C11 C12 1.49(2) . ?
C11 C13 1.56(2) . ?
N12 C94 1.384(14) . ?
N12 C119 1.449(16) . ?
N12 C122 1.505(14) . ?
C14 C19 1.408(16) . ?
C14 C15 1.411(16) . ?
C15 C16 1.379(18) . ?
C15 C20 1.539(16) . ?
C16 C17 1.397(18) . ?
C17 C18 1.372(18) . ?
C18 C19 1.375(17) . ?
C19 C23 1.509(16) . ?
C20 C21 1.523(17) . ?
C20 C22 1.535(19) . ?
C23 C25 1.502(18) . ?
C23 C24 1.523(18) . ?
C26 C27 1.511(19) . ?
C26 C28 1.520(18) . ?
C29 C30 1.502(19) . ?
C29 C31 1.545(17) . ?
C33 C38 1.411(16) . ?
C33 C34 1.420(15) . ?
C34 C35 1.391(17) . ?
C34 C39 1.510(17) . ?
C35 C36 1.367(19) . ?
C36 C37 1.360(18) . ?
C37 C38 1.400(16) . ?
C38 C42 1.519(16) . ?
C39 C41 1.50(2) . ?
C39 C40 1.562(18) . ?
C42 C44 1.505(18) . ?
C42 C43 1.522(16) . ?
C45 C50 1.399(16) . ?
C45 C46 1.451(17) . ?
C46 C47 1.367(17) . ?
C46 C51 1.510(18) . ?
C47 C48 1.375(19) . ?
C48 C49 1.389(19) . ?
C49 C50 1.398(18) . ?
C50 C54 1.546(17) . ?
C51 C53 1.518(18) . ?
C51 C52 1.527(18) . ?
C54 C56 1.52(2) . ?
C54 C55 1.57(2) . ?
C57 C59 1.486(18) . ?
C57 C58 1.519(18) . ?
C60 C61 1.50(2) . ?
C60 C62 1.55(2) . ?
C64 C69 1.417(17) . ?
C64 C65 1.442(15) . ?
C65 C66 1.381(17) . ?
C65 C70 1.512(17) . ?
C66 C67 1.371(19) . ?
C67 C68 1.387(19) . ?
C68 C69 1.383(18) . ?
C69 C73 1.527(17) . ?
C70 C71 1.534(17) . ?
C70 C72 1.552(18) . ?
C73 C74 1.53(2) . ?
C73 C75 1.54(2) . ?
C76 C81 1.399(16) . ?
C76 C77 1.445(17) . ?
C77 C78 1.388(17) . ?
C78 C79 1.434(19) . ?
C79 C80 1.350(18) . ?
C80 C81 1.418(17) . ?
C81 C85 1.529(18) . ?
C85 C87 1.541(19) . ?
C85 C86 1.550(19) . ?
C88 C89 1.51(2) . ?
C88 C90 1.51(2) . ?
C91 C92 1.48(2) . ?
C91 C93 1.517(18) . ?
C95 C100 1.377(17) . ?
C95 C96 1.411(17) . ?
C96 C97 1.392(18) . ?
C96 C101 1.559(18) . ?
C97 C98 1.33(2) . ?
C98 C99 1.41(2) . ?
C99 C100 1.368(17) . ?
C100 C104 1.528(17) . ?
C101 C102 1.513(17) . ?
C101 C103 1.537(18) . ?
C104 C105 1.50(2) . ?
C104 C106 1.556(16) . ?
C107 C108 1.409(14) . ?
C107 C112 1.431(15) . ?
C108 C109 1.356(16) . ?
C108 C113 1.549(15) . ?
C109 C110 1.404(17) . ?
C110 C111 1.349(18) . ?
C111 C112 1.394(18) . ?
C112 C116 1.525(16) . ?
C113 C115 1.488(16) . ?
C113 C114 1.538(16) . ?
C116 C118 1.50(2) . ?
C116 C117 1.551(17) . ?
C119 C120 1.523(19) . ?
C119 C121 1.557(18) . ?
C122 C123 1.518(18) . ?
C122 C124 1.552(17) . ?
