#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315744.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_4315744
loop_
_publ_author_name
'Alberto Acosta-Ramírez'
'Amy F. Douglas'
'Insun Yu'
'Brian O. Patrick'
'Paula L. Diaconescu'
'Parisa Mehrkhodavandi'
_publ_section_title
;
 Synthesis and Structural Studies of Chiral Indium(III) Complexes
 Supported by Tridentate Diaminophenol Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5444
_journal_page_last               5452
_journal_paper_doi               10.1021/ic100185m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C61 H93 Cl3 In2 N4 O3'
_chemical_formula_weight         1266.38
_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                92.263(2)
_cell_angle_beta                 106.473(2)
_cell_angle_gamma                109.942(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5642(5)
_cell_length_b                   16.8754(8)
_cell_length_c                   18.1223(8)
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.52
_cell_volume                     3151.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48766
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+2.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                8119
_reflns_number_total             11134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100185m_si_001_5.cif
_cod_data_source_block           pm020
_cod_original_cell_volume        3151.5(2)
_cod_database_code               4315744
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
C3 C 0.6235(3) 0.2446(2) 0.15664(19) 0.0349(9) Uani 1 1 d . . .
H3A H 0.6495 0.2370 0.1107 0.052 Uiso 1 1 calc R . .
H3B H 0.5919 0.2918 0.1537 0.052 Uiso 1 1 calc R . .
H3C H 0.5543 0.1921 0.1585 0.052 Uiso 1 1 calc R . .
C4 C 0.7816(3) 0.1917(2) 0.2317(2) 0.0335(9) Uani 1 1 d . . .
H4A H 0.8522 0.2017 0.2805 0.050 Uiso 1 1 calc R . .
H4B H 0.8128 0.1864 0.1876 0.050 Uiso 1 1 calc R . .
H4C H 0.7094 0.1391 0.2296 0.050 Uiso 1 1 calc R . .
C5 C 0.7010(3) 0.2835(2) 0.29776(19) 0.0265(8) Uani 1 1 d . . .
H5 H 0.6559 0.3246 0.2848 0.032 Uiso 1 1 calc R . .
C6 C 0.8198(3) 0.3278(2) 0.36882(18) 0.0239(8) Uani 1 1 d . . .
H6 H 0.8575 0.2843 0.3876 0.029 Uiso 1 1 calc R . .
C7 C 0.7804(3) 0.3593(2) 0.43392(19) 0.0329(9) Uani 1 1 d . . .
H7A H 0.7413 0.4020 0.4168 0.039 Uiso 1 1 calc R . .
H7B H 0.8583 0.3874 0.4798 0.039 Uiso 1 1 calc R . .
C8 C 0.6836(3) 0.2861(3) 0.4567(2) 0.0434(10) Uani 1 1 d . . .
H8A H 0.7266 0.2475 0.4806 0.052 Uiso 1 1 calc R . .
H8B H 0.6540 0.3091 0.4960 0.052 Uiso 1 1 calc R . .
C9 C 0.5674(3) 0.2361(2) 0.3872(2) 0.0428(10) Uani 1 1 d . . .
H9A H 0.5163 0.2721 0.3685 0.051 Uiso 1 1 calc R . .
H9B H 0.5114 0.1856 0.4032 0.051 Uiso 1 1 calc R . .
C10 C 0.6080(3) 0.2070(2) 0.3210(2) 0.0349(9) Uani 1 1 d . . .
H10A H 0.5301 0.1775 0.2755 0.042 Uiso 1 1 calc R . .
H10B H 0.6511 0.1662 0.3377 0.042 Uiso 1 1 calc R . .
C11 C 1.0552(3) 0.4063(2) 0.39708(18) 0.0223(7) Uani 1 1 d . . .
H11A H 1.0644 0.4167 0.4530 0.027 Uiso 1 1 calc R . .
H11B H 1.1185 0.4565 0.3853 0.027 Uiso 1 1 calc R . .
C12 C 1.0858(3) 0.32871(19) 0.38161(18) 0.0190(7) Uani 1 1 d . . .
C13 C 1.0984(3) 0.30882(19) 0.30879(18) 0.0191(7) Uani 1 1 d . . .
C14 C 1.1454(3) 0.24303(19) 0.29915(17) 0.0184(7) Uani 1 1 d . . .
C15 C 1.1692(3) 0.19794(19) 0.36066(18) 0.0204(7) Uani 1 1 d . . .
H15 H 1.1999 0.1535 0.3539 0.024 Uiso 1 1 calc R . .
C16 C 1.1507(3) 0.21381(19) 0.43151(17) 0.0195(7) Uani 1 1 d . . .
C17 C 1.1097(3) 0.28088(19) 0.44037(18) 0.0195(7) Uani 1 1 d . . .
H17 H 1.0977 0.2944 0.4884 0.023 Uiso 1 1 calc R . .
C18 C 1.1793(3) 0.2264(2) 0.22528(18) 0.0253(8) Uani 1 1 d . . .
C19 C 1.2229(3) 0.1504(2) 0.22482(19) 0.0326(9) Uani 1 1 d . . .
H19A H 1.3004 0.1612 0.2697 0.049 Uiso 1 1 calc R . .
H19B H 1.2430 0.1425 0.1767 0.049 Uiso 1 1 calc R . .
H19C H 1.1533 0.0988 0.2279 0.049 Uiso 1 1 calc R . .
C20 C 1.2915(3) 0.3056(2) 0.2221(2) 0.0382(9) Uani 1 1 d . . .
H20A H 1.2651 0.3551 0.2205 0.057 Uiso 1 1 calc R . .
H20B H 1.3147 0.2966 0.1753 0.057 Uiso 1 1 calc R . .
H20C H 1.3665 0.3160 0.2684 0.057 Uiso 1 1 calc R . .
C21 C 1.0633(3) 0.2079(3) 0.15101(19) 0.0397(10) Uani 1 1 d . . .
H21A H 0.9913 0.1573 0.1532 0.060 Uiso 1 1 calc R . .
H21B H 1.0888 0.1977 0.1054 0.060 Uiso 1 1 calc R . .
H21C H 1.0359 0.2570 0.1471 0.060 Uiso 1 1 calc R . .
C22 C 1.1833(3) 0.1652(2) 0.49942(19) 0.0256(8) Uani 1 1 d . . .
C23 C 1.0744(4) 0.1406(3) 0.5361(2) 0.0520(12) Uani 1 1 d . . .
H23A H 0.9931 0.1038 0.4971 0.078 Uiso 1 1 calc R . .
H23B H 1.0644 0.1923 0.5552 0.078 Uiso 1 1 calc R . .
H23C H 1.0960 0.1100 0.5797 0.078 Uiso 1 1 calc R . .
C24 C 1.2004(4) 0.0842(2) 0.4734(2) 0.0474(11) Uani 1 1 d . . .
H24A H 1.2734 0.0991 0.4526 0.071 Uiso 1 1 calc R . .
H24B H 1.1211 0.0473 0.4329 0.071 Uiso 1 1 calc R . .
H24C H 1.2177 0.0541 0.5179 0.071 Uiso 1 1 calc R . .
C25 C 1.3095(4) 0.2222(3) 0.5607(2) 0.0546(12) Uani 1 1 d . . .
H25A H 1.3275 0.1928 0.6057 0.082 Uiso 1 1 calc R . .
H25B H 1.3014 0.2755 0.5772 0.082 Uiso 1 1 calc R . .
H25C H 1.3808 0.2349 0.5385 0.082 Uiso 1 1 calc R . .
C26 C 0.8400(3) 0.7641(2) 0.2421(2) 0.0352(9) Uani 1 1 d . . .
H26A H 0.7759 0.7915 0.2317 0.053 Uiso 1 1 calc R . .
H26B H 0.9002 0.7862 0.2126 0.053 Uiso 1 1 calc R . .
H26C H 0.8884 0.7765 0.2979 0.053 Uiso 1 1 calc R . .
C27 C 0.6775(3) 0.6396(3) 0.26085(19) 0.0358(9) Uani 1 1 d . . .
H27A H 0.7234 0.6486 0.3168 0.054 Uiso 1 1 calc R . .
H27B H 0.6278 0.5786 0.2428 0.054 Uiso 1 1 calc R . .
H27C H 0.6184 0.6708 0.2509 0.054 Uiso 1 1 calc R . .
C28 C 0.7051(3) 0.6462(2) 0.13228(17) 0.0240(8) Uani 1 1 d . . .
H28 H 0.6504 0.5841 0.1233 0.029 Uiso 1 1 calc R . .
C29 C 0.8009(3) 0.6562(2) 0.08741(18) 0.0237(8) Uani 1 1 d . . .
H29 H 0.8517 0.7185 0.0920 0.028 Uiso 1 1 calc R . .
C30 C 0.7276(3) 0.6218(3) 0.00173(19) 0.0376(10) Uani 1 1 d . . .
H30A H 0.7906 0.6331 -0.0276 0.045 Uiso 1 1 calc R . .
H30B H 0.6834 0.5592 -0.0042 0.045 Uiso 1 1 calc R . .
C31 C 0.6277(3) 0.6608(3) -0.0335(2) 0.0494(11) Uani 1 1 d . . .
H31A H 0.6725 0.7217 -0.0360 0.059 Uiso 1 1 calc R . .
H31B H 0.5767 0.6314 -0.0873 0.059 Uiso 1 1 calc R . .
C32 C 0.5369(3) 0.6532(3) 0.0144(2) 0.0483(11) Uani 1 1 d . . .
H32A H 0.4843 0.5924 0.0118 0.058 Uiso 1 1 calc R . .
H32B H 0.4771 0.6829 -0.0073 0.058 Uiso 1 1 calc R . .
C33 C 0.6145(3) 0.6925(3) 0.0988(2) 0.0364(9) Uani 1 1 d . . .
H33A H 0.6656 0.7537 0.1016 0.044 Uiso 1 1 calc R . .
H33B H 0.5548 0.6879 0.1296 0.044 Uiso 1 1 calc R . .
C34 C 1.0194(3) 0.6487(2) 0.10596(19) 0.0221(8) Uani 1 1 d . . .
H34A H 1.0035 0.6420 0.0490 0.026 Uiso 1 1 calc R . .
H34B H 1.0720 0.6146 0.1282 0.026 Uiso 1 1 calc R . .
C35 C 1.0960(3) 0.74113(19) 0.13967(18) 0.0190(7) Uani 1 1 d . . .
C36 C 1.1380(3) 0.76891(19) 0.22078(18) 0.0182(7) Uani 1 1 d . . .
C37 C 1.2241(3) 0.85412(19) 0.25072(18) 0.0197(7) Uani 1 1 d . . .
C38 C 1.2610(3) 0.9069(2) 0.19775(18) 0.0220(7) Uani 1 1 d . . .
H38 H 1.3183 0.9642 0.2176 0.026 Uiso 1 1 calc R . .
C39 C 1.2195(3) 0.8814(2) 0.11761(18) 0.0210(7) Uani 1 1 d . . .
C40 C 1.1363(3) 0.7977(2) 0.09060(18) 0.0202(7) Uani 1 1 d . . .
H40 H 1.1056 0.7782 0.0362 0.024 Uiso 1 1 calc R . .
C41 C 1.2795(3) 0.8863(2) 0.33903(18) 0.0235(8) Uani 1 1 d . . .
C42 C 1.3661(3) 0.9813(2) 0.35737(19) 0.0327(9) Uani 1 1 d . . .
H42A H 1.4407 0.9901 0.3388 0.049 Uiso 1 1 calc R . .
H42B H 1.3966 0.9998 0.4137 0.049 Uiso 1 1 calc R . .
H42C H 1.3162 1.0147 0.3313 0.049 Uiso 1 1 calc R . .
C43 C 1.3613(3) 0.8360(2) 0.37903(19) 0.0319(9) Uani 1 1 d . . .
H43A H 1.3075 0.7752 0.3689 0.048 Uiso 1 1 calc R . .
H43B H 1.3950 0.8558 0.4353 0.048 Uiso 1 1 calc R . .
H43C H 1.4339 0.8450 0.3585 0.048 Uiso 1 1 calc R . .
C44 C 1.1699(3) 0.8758(2) 0.3741(2) 0.0351(9) Uani 1 1 d . . .
H44A H 1.1144 0.9051 0.3465 0.053 Uiso 1 1 calc R . .
H44B H 1.2072 0.9006 0.4293 0.053 Uiso 1 1 calc R . .
H44C H 1.1182 0.8151 0.3691 0.053 Uiso 1 1 calc R . .
C45 C 1.2574(3) 0.9431(2) 0.06115(18) 0.0250(8) Uani 1 1 d . . .
C46 C 1.1431(3) 0.9707(2) 0.0245(2) 0.0383(9) Uani 1 1 d . . .
H46A H 1.0664 0.9204 -0.0034 0.057 Uiso 1 1 calc R . .
H46B H 1.1651 1.0101 -0.0120 0.057 Uiso 1 1 calc R . .
H46C H 1.1246 0.9992 0.0655 0.057 Uiso 1 1 calc R . .
C47 C 1.2888(3) 0.8997(2) -0.0027(2) 0.0358(9) Uani 1 1 d . . .
H47A H 1.3612 0.8817 0.0212 0.054 Uiso 1 1 calc R . .
H47B H 1.3127 0.9400 -0.0382 0.054 Uiso 1 1 calc R . .
H47C H 1.2125 0.8498 -0.0318 0.054 Uiso 1 1 calc R . .
C48 C 1.3766(3) 1.0235(2) 0.1017(2) 0.0345(9) Uani 1 1 d . . .
H48A H 1.3568 1.0556 0.1395 0.052 Uiso 1 1 calc R . .
H48B H 1.3997 1.0591 0.0628 0.052 Uiso 1 1 calc R . .
H48C H 1.4495 1.0072 0.1286 0.052 Uiso 1 1 calc R . .
C49 C 0.2677(4) 0.5176(3) 0.1692(3) 0.0497(11) Uani 1 1 d . . .
H49 H 0.2296 0.4584 0.1492 0.060 Uiso 1 1 calc R . .
C50 C 0.3148(4) 0.5435(3) 0.2479(3) 0.0490(11) Uani 1 1 d . . .
H50 H 0.3113 0.5026 0.2826 0.059 Uiso 1 1 calc R . .
C51 C 0.3675(4) 0.6298(3) 0.2767(3) 0.0613(14) Uani 1 1 d . . .
H51 H 0.3998 0.6489 0.3312 0.074 Uiso 1 1 calc R . .
C52 C 0.3722(4) 0.6877(3) 0.2245(4) 0.0728(18) Uani 1 1 d . . .
H52 H 0.4079 0.7470 0.2436 0.087 Uiso 1 1 calc R . .
C53 C 0.3268(4) 0.6611(3) 0.1465(4) 0.0667(15) Uani 1 1 d . . .
H53 H 0.3312 0.7017 0.1115 0.080 Uiso 1 1 calc R . .
C54 C 0.2752(4) 0.5767(3) 0.1185(3) 0.0557(12) Uani 1 1 d . . .
H54 H 0.2440 0.5581 0.0639 0.067 Uiso 1 1 calc R . .
C55 C 0.766(2) -0.0113(8) 0.3068(5) 0.054(4) Uani 0.51(2) 1 d PG A 1
H55 H 0.7867 0.0092 0.3603 0.065 Uiso 0.51(2) 1 calc PR A 1
C56 C 0.8615(9) 0.0098(10) 0.2710(10) 0.045(4) Uani 0.51(2) 1 d PG A 1
H56 H 0.9481 0.0447 0.3001 0.054 Uiso 0.51(2) 1 calc PR A 1
C57 C 0.8306(12) -0.0202(10) 0.1927(11) 0.059(5) Uani 0.51(2) 1 d PG A 1
H57 H 0.8961 -0.0058 0.1682 0.071 Uiso 0.51(2) 1 calc PR A 1
C58 C 0.7038(17) -0.0714(6) 0.1501(5) 0.049(4) Uani 0.51(2) 1 d PG A 1
H58 H 0.6827 -0.0919 0.0965 0.059 Uiso 0.51(2) 1 calc PR A 1
C59 C 0.6080(6) -0.0925(7) 0.1858(10) 0.052(4) Uani 0.51(2) 1 d PG A 1
H59 H 0.5213 -0.1275 0.1567 0.063 Uiso 0.51(2) 1 calc PR A 1
C60 C 0.6389(15) -0.0625(9) 0.2642(11) 0.054(5) Uani 0.51(2) 1 d PG A 1
H60 H 0.5733 -0.0769 0.2886 0.065 Uiso 0.51(2) 1 calc PR A 1
C61 C 0.6022(4) 0.5460(3) 0.4767(3) 0.0610(13) Uani 1 1 d . . .
H61 H 0.6738 0.5781 0.4608 0.073 Uiso 1 1 calc R . .
C62 C 0.5178(4) 0.4679(3) 0.4349(2) 0.0500(11) Uani 1 1 d . . .
H62 H 0.5301 0.4461 0.3897 0.060 Uiso 1 1 calc R . .
C63 C 0.4167(4) 0.4223(3) 0.4587(3) 0.0612(13) Uani 1 1 d . . .
H63 H 0.3586 0.3680 0.4304 0.073 Uiso 1 1 calc R . .
N1 N 0.7368(2) 0.26416(16) 0.22806(15) 0.0247(6) Uani 1 1 d . . .
N2 N 0.9209(2) 0.39682(18) 0.34936(15) 0.0194(6) Uani 1 1 d . . .
N3 N 0.7731(2) 0.67103(17) 0.21844(15) 0.0228(6) Uani 1 1 d . . .
N4 N 0.8927(3) 0.61411(18) 0.12100(16) 0.0202(6) Uani 1 1 d . . .
O1 O 1.07007(19) 0.35339(13) 0.25138(12) 0.0229(5) Uani 1 1 d . . .
O2 O 1.10149(19) 0.71475(13) 0.26940(12) 0.0214(5) Uani 1 1 d . . .
O3 O 1.01857(19) 0.52048(13) 0.24441(12) 0.0244(5) Uani 1 1 d . . .
Cl1 Cl 0.86419(9) 0.36447(6) 0.08380(5) 0.0406(2) Uani 1 1 d . . .
Cl2 Cl 0.94177(8) 0.61094(6) 0.38553(5) 0.0305(2) Uani 1 1 d . . .
Cl3 Cl 0.73129(7) 0.46189(5) 0.20632(5) 0.0277(2) Uani 1 1 d . . .
In1 In 0.90739(2) 0.387583(14) 0.222532(13) 0.02037(7) Uani 1 1 d . . .
In2 In 0.93060(2) 0.610707(14) 0.249990(13) 0.01842(7) Uani 1 1 d . . .
C55B C 0.8217(13) 0.0107(9) 0.3124(6) 0.059(4) Uani 0.49(2) 1 d PG A 2
H55B H 0.8797 0.0418 0.3615 0.070 Uiso 0.49(2) 1 calc PR A 2
C56B C 0.8684(7) 0.0047(12) 0.2505(10) 0.058(5) Uani 0.49(2) 1 d PG A 2
H56B H 0.9583 0.0317 0.2573 0.069 Uiso 0.49(2) 1 calc PR A 2
C57B C 0.7836(18) -0.0409(12) 0.1786(7) 0.048(4) Uani 0.49(2) 1 d PG A 2
H57B H 0.8155 -0.0450 0.1363 0.058 Uiso 0.49(2) 1 calc PR A 2
C58B C 0.6521(15) -0.0804(8) 0.1686(8) 0.057(5) Uani 0.49(2) 1 d PG A 2
H58B H 0.5942 -0.1115 0.1195 0.068 Uiso 0.49(2) 1 calc PR A 2
C59B C 0.6055(5) -0.0744(9) 0.2305(13) 0.054(5) Uani 0.49(2) 1 d PG A 2
H59B H 0.5156 -0.1014 0.2237 0.065 Uiso 0.49(2) 1 calc PR A 2
C60B C 0.6903(15) -0.0288(11) 0.3024(8) 0.054(4) Uani 0.49(2) 1 d PG A 2
H60B H 0.6584 -0.0247 0.3447 0.065 Uiso 0.49(2) 1 calc PR A 2
H2N H 0.913(3) 0.4439(18) 0.3585(16) 0.008(8) Uiso 1 1 d . . .
H4N H 0.856(3) 0.5651(18) 0.1007(16) 0.006(8) Uiso 1 1 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'
O O 0.0106 0.0060 '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
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 112.2(2) . . ?
N1 C5 C10 115.5(3) . . ?
C6 C5 C10 108.4(3) . . ?
N1 C5 H5 106.7 . . ?
C6 C5 H5 106.7 . . ?
C10 C5 H5 106.7 . . ?
N2 C6 C7 112.2(3) . . ?
N2 C6 C5 111.9(3) . . ?
C7 C6 C5 110.3(3) . . ?
N2 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
C5 C6 H6 107.4 . . ?
C6 C7 C8 111.1(3) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.6(3) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.7(3) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C5 110.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 112.3(2) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C17 C12 C13 120.6(3) . . ?
C17 C12 C11 119.9(3) . . ?
C13 C12 C11 119.4(3) . . ?
O1 C13 C12 120.1(3) . . ?
O1 C13 C14 121.5(3) . . ?
C12 C13 C14 118.4(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C18 120.7(3) . . ?
C13 C14 C18 121.0(3) . . ?
C14 C15 C16 124.1(3) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 116.4(3) . . ?
C17 C16 C22 120.7(3) . . ?
C15 C16 C22 122.7(3) . . ?
C12 C17 C16 122.2(3) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C20 C18 C19 107.7(3) . . ?
C20 C18 C21 109.5(3) . . ?
C19 C18 C21 106.7(3) . . ?
C20 C18 C14 107.9(3) . . ?
C19 C18 C14 112.8(3) . . ?
C21 C18 C14 112.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C25 108.1(3) . . ?
C24 C22 C23 108.4(3) . . ?
C25 C22 C23 109.1(3) . . ?
C24 C22 C16 112.1(3) . . ?
C25 C22 C16 109.3(3) . . ?
C23 C22 C16 109.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 111.5(2) . . ?
N3 C28 C33 114.4(3) . . ?
C29 C28 C33 110.0(3) . . ?
N3 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
C33 C28 H28 106.9 . . ?
N4 C29 C28 110.7(3) . . ?
N4 C29 C30 112.0(3) . . ?
C28 C29 C30 109.7(3) . . ?
N4 C29 H29 108.1 . . ?
C28 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C31 C30 C29 113.2(3) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 111.1(3) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 110.1(3) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C28 C33 C32 109.6(3) . . ?
C28 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C28 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N4 C34 C35 113.8(3) . . ?
N4 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C40 C35 C36 119.9(3) . . ?
C40 C35 C34 118.6(3) . . ?
C36 C35 C34 121.2(3) . . ?
O2 C36 C35 120.8(3) . . ?
O2 C36 C37 120.1(3) . . ?
C35 C36 C37 119.1(3) . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C41 121.0(3) . . ?
C36 C37 C41 121.3(3) . . ?
C37 C38 C39 124.3(3) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C40 C39 C38 116.4(3) . . ?
C40 C39 C45 121.1(3) . . ?
C38 C39 C45 122.4(3) . . ?
C39 C40 C35 122.6(3) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
C43 C41 C44 109.4(3) . . ?
C43 C41 C42 108.1(3) . . ?
C44 C41 C42 107.0(3) . . ?
C43 C41 C37 109.6(3) . . ?
C44 C41 C37 110.8(3) . . ?
C42 C41 C37 112.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C46 108.1(3) . . ?
C39 C45 C48 112.7(3) . . ?
C46 C45 C48 108.0(3) . . ?
C39 C45 C47 110.6(3) . . ?
C46 C45 C47 109.9(3) . . ?
C48 C45 C47 107.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.5(4) . . ?
C50 C49 H49 119.7 . . ?
C54 C49 H49 119.7 . . ?
C49 C50 C51 119.5(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 118.8(5) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.1(5) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C63 C61 C62 120.1(4) 2_666 . ?
C63 C61 H61 119.9 2_666 . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 119.3(4) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C61 120.5(4) . 2_666 ?
C62 C63 H63 119.7 . . ?
C61 C63 H63 119.7 2_666 . ?
C4 N1 C3 108.5(3) . . ?
C4 N1 C5 113.4(3) . . ?
C3 N1 C5 109.8(3) . . ?
C4 N1 In1 108.55(19) . . ?
C3 N1 In1 109.98(19) . . ?
C5 N1 In1 106.66(18) . . ?
C6 N2 C11 112.5(2) . . ?
C6 N2 In1 115.24(19) . . ?
C11 N2 In1 108.89(18) . . ?
C6 N2 H2N 109.8(19) . . ?
C11 N2 H2N 106.6(19) . . ?
In1 N2 H2N 103.0(19) . . ?
C26 N3 C27 108.6(3) . . ?
C26 N3 C28 112.9(3) . . ?
C27 N3 C28 109.5(2) . . ?
C26 N3 In2 107.25(18) . . ?
C27 N3 In2 111.43(19) . . ?
C28 N3 In2 107.15(18) . . ?
C29 N4 C34 114.9(3) . . ?
C29 N4 In2 113.73(19) . . ?
C34 N4 In2 108.69(19) . . ?
C29 N4 H4N 105(2) . . ?
C34 N4 H4N 109(2) . . ?
In2 N4 H4N 105(2) . . ?
C13 O1 In1 124.36(18) . . ?
C36 O2 In2 129.22(18) . . ?
In2 O3 In1 120.84(9) . . ?
In2 Cl3 In1 86.97(2) . . ?
O1 In1 O3 93.80(8) . . ?
O1 In1 N2 88.35(9) . . ?
O3 In1 N2 87.46(9) . . ?
O1 In1 N1 104.41(9) . . ?
O3 In1 N1 154.84(9) . . ?
N2 In1 N1 76.04(9) . . ?
O1 In1 Cl1 95.84(6) . . ?
O3 In1 Cl1 98.53(6) . . ?
N2 In1 Cl1 172.42(7) . . ?
N1 In1 Cl1 96.76(7) . . ?
O1 In1 Cl3 167.90(6) . . ?
O3 In1 Cl3 75.54(6) . . ?
N2 In1 Cl3 85.53(7) . . ?
N1 In1 Cl3 84.23(7) . . ?
Cl1 In1 Cl3 91.45(3) . . ?
O2 In2 O3 93.90(8) . . ?
O2 In2 N4 88.16(9) . . ?
O3 In2 N4 90.28(9) . . ?
O2 In2 N3 102.96(9) . . ?
O3 In2 N3 158.25(9) . . ?
N4 In2 N3 76.81(9) . . ?
O2 In2 Cl2 95.87(6) . . ?
O3 In2 Cl2 96.89(6) . . ?
N4 In2 Cl2 171.51(7) . . ?
N3 In2 Cl2 94.97(7) . . ?
O2 In2 Cl3 167.92(6) . . ?
O3 In2 Cl3 76.26(6) . . ?
N4 In2 Cl3 84.96(7) . . ?
N3 In2 Cl3 85.13(7) . . ?
Cl2 In2 Cl3 92.30(3) . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C60B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
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
C3 N1 1.487(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.478(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.493(4) . ?
C5 C6 1.525(4) . ?
C5 C10 1.534(4) . ?
C5 H5 1.0000 . ?
C6 N2 1.477(4) . ?
C6 C7 1.517(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.498(4) . ?
C11 C12 1.504(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.384(4) . ?
C12 C13 1.408(4) . ?
C13 O1 1.339(4) . ?
C13 C14 1.418(4) . ?
C14 C15 1.390(4) . ?
C14 C18 1.538(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C22 1.536(4) . ?
C17 H17 0.9500 . ?
C18 C20 1.530(4) . ?
C18 C19 1.532(4) . ?
C18 C21 1.538(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.521(5) . ?
C22 C25 1.526(5) . ?
C22 C23 1.529(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N3 1.477(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.486(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.503(4) . ?
C28 C29 1.520(4) . ?
C28 C33 1.521(4) . ?
C28 H28 1.0000 . ?
C29 N4 1.478(4) . ?
C29 C30 1.521(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.520(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.519(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.490(4) . ?
C34 C35 1.505(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.385(4) . ?
C35 C36 1.415(4) . ?
C36 O2 1.342(3) . ?
C36 C37 1.417(4) . ?
C37 C38 1.392(4) . ?
C37 C41 1.542(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(4) . ?
C39 C45 1.533(4) . ?
C40 H40 0.9500 . ?
C41 C43 1.533(4) . ?
C41 C44 1.535(4) . ?
C41 C42 1.535(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.534(4) . ?
C45 C48 1.534(4) . ?
C45 C47 1.535(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.368(5) . ?
C49 C54 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.358(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.354(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C63 1.371(6) 2_666 ?
C61 C62 1.374(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.358(5) . ?
C62 H62 0.9500 . ?
C63 C61 1.371(6) 2_666 ?
C63 H63 0.9500 . ?
N1 In1 2.359(3) . ?
N2 In1 2.255(3) . ?
N2 H2N 0.84(3) . ?
N3 In2 2.324(2) . ?
N4 In2 2.260(3) . ?
N4 H4N 0.80(3) . ?
O1 In1 2.086(2) . ?
O2 In2 2.074(2) . ?
O3 In2 2.113(2) . ?
O3 In1 2.125(2) . ?
Cl1 In1 2.4084(9) . ?
Cl2 In2 2.4226(9) . ?
Cl3 In2 2.6657(8) . ?
Cl3 In1 2.6902(8) . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 N2 45.0(4) . . . . ?
C10 C5 C6 N2 173.9(3) . . . . ?
N1 C5 C6 C7 170.6(3) . . . . ?
C10 C5 C6 C7 -60.5(4) . . . . ?
N2 C6 C7 C8 -176.0(3) . . . . ?
C5 C6 C7 C8 58.6(4) . . . . ?
C6 C7 C8 C9 -54.2(4) . . . . ?
C7 C8 C9 C10 52.9(4) . . . . ?
C8 C9 C10 C5 -55.9(4) . . . . ?
N1 C5 C10 C9 -174.0(3) . . . . ?
C6 C5 C10 C9 59.1(4) . . . . ?
N2 C11 C12 C17 -115.9(3) . . . . ?
N2 C11 C12 C13 68.4(4) . . . . ?
C17 C12 C13 O1 177.4(3) . . . . ?
C11 C12 C13 O1 -6.9(4) . . . . ?
C17 C12 C13 C14 -4.7(4) . . . . ?
C11 C12 C13 C14 171.0(3) . . . . ?
O1 C13 C14 C15 -178.2(3) . . . . ?
C12 C13 C14 C15 3.9(4) . . . . ?
O1 C13 C14 C18 6.4(4) . . . . ?
C12 C13 C14 C18 -171.5(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C18 C14 C15 C16 174.8(3) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C14 C15 C16 C22 -177.4(3) . . . . ?
C13 C12 C17 C16 2.1(5) . . . . ?
C11 C12 C17 C16 -173.6(3) . . . . ?
C15 C16 C17 C12 1.3(4) . . . . ?
C22 C16 C17 C12 176.7(3) . . . . ?
C15 C14 C18 C20 -111.8(3) . . . . ?
C13 C14 C18 C20 63.5(4) . . . . ?
C15 C14 C18 C19 7.1(4) . . . . ?
C13 C14 C18 C19 -177.6(3) . . . . ?
C15 C14 C18 C21 127.5(3) . . . . ?
C13 C14 C18 C21 -57.2(4) . . . . ?
C17 C16 C22 C24 168.9(3) . . . . ?
C15 C16 C22 C24 -15.9(4) . . . . ?
C17 C16 C22 C25 -71.3(4) . . . . ?
C15 C16 C22 C25 103.9(4) . . . . ?
C17 C16 C22 C23 48.4(4) . . . . ?
C15 C16 C22 C23 -136.4(3) . . . . ?
N3 C28 C29 N4 50.1(4) . . . . ?
C33 C28 C29 N4 178.0(3) . . . . ?
N3 C28 C29 C30 174.1(3) . . . . ?
C33 C28 C29 C30 -57.9(4) . . . . ?
N4 C29 C30 C31 177.2(3) . . . . ?
C28 C29 C30 C31 53.9(4) . . . . ?
C29 C30 C31 C32 -52.8(5) . . . . ?
C30 C31 C32 C33 55.0(5) . . . . ?
N3 C28 C33 C32 -171.8(3) . . . . ?
C29 C28 C33 C32 61.9(4) . . . . ?
C31 C32 C33 C28 -60.0(4) . . . . ?
N4 C34 C35 C40 -125.0(3) . . . . ?
N4 C34 C35 C36 61.4(4) . . . . ?
C40 C35 C36 O2 -179.0(3) . . . . ?
C34 C35 C36 O2 -5.6(4) . . . . ?
C40 C35 C36 C37 -1.8(4) . . . . ?
C34 C35 C36 C37 171.7(3) . . . . ?
O2 C36 C37 C38 178.6(3) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
O2 C36 C37 C41 1.0(4) . . . . ?
C35 C36 C37 C41 -176.3(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C41 C37 C38 C39 177.2(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C37 C38 C39 C45 176.9(3) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
C45 C39 C40 C35 -177.4(3) . . . . ?
C36 C35 C40 C39 1.4(5) . . . . ?
C34 C35 C40 C39 -172.3(3) . . . . ?
C38 C37 C41 C43 -115.2(3) . . . . ?
C36 C37 C41 C43 62.4(4) . . . . ?
C38 C37 C41 C44 124.0(3) . . . . ?
C36 C37 C41 C44 -58.5(4) . . . . ?
C38 C37 C41 C42 4.7(4) . . . . ?
C36 C37 C41 C42 -177.8(3) . . . . ?
C40 C39 C45 C46 76.6(4) . . . . ?
C38 C39 C45 C46 -100.3(3) . . . . ?
C40 C39 C45 C48 -164.1(3) . . . . ?
C38 C39 C45 C48 19.0(4) . . . . ?
C40 C39 C45 C47 -43.8(4) . . . . ?
C38 C39 C45 C47 139.3(3) . . . . ?
C54 C49 C50 C51 1.5(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C53 -0.3(6) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C52 C53 C54 C49 0.5(6) . . . . ?
C50 C49 C54 C53 -1.5(6) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C63 C61 C62 C63 -0.7(8) 2_666 . . . ?
C61 C62 C63 C61 0.7(8) . . . 2_666 ?
C6 C5 N1 C4 74.7(3) . . . . ?
C10 C5 N1 C4 -50.3(4) . . . . ?
C6 C5 N1 C3 -163.9(3) . . . . ?
C10 C5 N1 C3 71.1(3) . . . . ?
C6 C5 N1 In1 -44.8(3) . . . . ?
C10 C5 N1 In1 -169.8(2) . . . . ?
C7 C6 N2 C11 89.0(3) . . . . ?
C5 C6 N2 C11 -146.5(3) . . . . ?
C7 C6 N2 In1 -145.4(2) . . . . ?
C5 C6 N2 In1 -20.8(3) . . . . ?
C12 C11 N2 C6 64.1(3) . . . . ?
C12 C11 N2 In1 -64.9(3) . . . . ?
C29 C28 N3 C26 73.5(3) . . . . ?
C33 C28 N3 C26 -52.1(4) . . . . ?
C29 C28 N3 C27 -165.4(3) . . . . ?
C33 C28 N3 C27 69.0(4) . . . . ?
C29 C28 N3 In2 -44.4(3) . . . . ?
C33 C28 N3 In2 -170.0(2) . . . . ?
C28 C29 N4 C34 -155.4(3) . . . . ?
C30 C29 N4 C34 81.9(3) . . . . ?
C28 C29 N4 In2 -29.2(3) . . . . ?
C30 C29 N4 In2 -151.9(2) . . . . ?
C35 C34 N4 C29 61.5(4) . . . . ?
C35 C34 N4 In2 -67.2(3) . . . . ?
C12 C13 O1 In1 -43.9(4) . . . . ?
C14 C13 O1 In1 138.2(2) . . . . ?
C35 C36 O2 In2 -31.7(4) . . . . ?
C37 C36 O2 In2 151.1(2) . . . . ?
C13 O1 In1 O3 119.8(2) . . . . ?
C13 O1 In1 N2 32.5(2) . . . . ?
C13 O1 In1 N1 -42.7(2) . . . . ?
C13 O1 In1 Cl1 -141.2(2) . . . . ?
C13 O1 In1 Cl3 92.0(4) . . . . ?
In2 O3 In1 O1 -168.37(11) . . . . ?
In2 O3 In1 N2 -80.20(12) . . . . ?
In2 O3 In1 N1 -31.7(3) . . . . ?
In2 O3 In1 Cl1 95.14(10) . . . . ?
In2 O3 In1 Cl3 5.84(9) . . . . ?
C6 N2 In1 O1 -107.7(2) . . . . ?
C11 N2 In1 O1 19.82(19) . . . . ?
C6 N2 In1 O3 158.4(2) . . . . ?
C11 N2 In1 O3 -74.06(19) . . . . ?
C6 N2 In1 N1 -2.4(2) . . . . ?
C11 N2 In1 N1 125.1(2) . . . . ?
C6 N2 In1 Cl1 16.0(7) . . . . ?
C11 N2 In1 Cl1 143.5(5) . . . . ?
C6 N2 In1 Cl3 82.8(2) . . . . ?
C11 N2 In1 Cl3 -149.74(19) . . . . ?
C4 N1 In1 O1 -13.0(2) . . . . ?
C3 N1 In1 O1 -131.5(2) . . . . ?
C5 N1 In1 O1 109.51(19) . . . . ?
C4 N1 In1 O3 -148.0(2) . . . . ?
C3 N1 In1 O3 93.4(3) . . . . ?
C5 N1 In1 O3 -25.5(3) . . . . ?
C4 N1 In1 N2 -97.6(2) . . . . ?
C3 N1 In1 N2 143.9(2) . . . . ?
C5 N1 In1 N2 24.94(19) . . . . ?
C4 N1 In1 Cl1 84.8(2) . . . . ?
C3 N1 In1 Cl1 -33.7(2) . . . . ?
C5 N1 In1 Cl1 -152.66(18) . . . . ?
C4 N1 In1 Cl3 175.6(2) . . . . ?
C3 N1 In1 Cl3 57.1(2) . . . . ?
C5 N1 In1 Cl3 -61.88(18) . . . . ?
In2 Cl3 In1 O1 24.7(3) . . . . ?
In2 Cl3 In1 O3 -3.98(6) . . . . ?
In2 Cl3 In1 N2 84.55(7) . . . . ?
In2 Cl3 In1 N1 160.94(7) . . . . ?
In2 Cl3 In1 Cl1 -102.42(3) . . . . ?
C36 O2 In2 O3 106.7(2) . . . . ?
C36 O2 In2 N4 16.6(2) . . . . ?
C36 O2 In2 N3 -59.4(2) . . . . ?
C36 O2 In2 Cl2 -155.9(2) . . . . ?
C36 O2 In2 Cl3 71.8(4) . . . . ?
In1 O3 In2 O2 -178.79(11) . . . . ?
In1 O3 In2 N4 -90.61(12) . . . . ?
In1 O3 In2 N3 -37.8(3) . . . . ?
In1 O3 In2 Cl2 84.82(10) . . . . ?
In1 O3 In2 Cl3 -5.88(9) . . . . ?
C29 N4 In2 O2 -99.6(2) . . . . ?
C34 N4 In2 O2 29.7(2) . . . . ?
C29 N4 In2 O3 166.5(2) . . . . ?
C34 N4 In2 O3 -64.2(2) . . . . ?
C29 N4 In2 N3 4.2(2) . . . . ?
C34 N4 In2 N3 133.5(2) . . . . ?
C29 N4 In2 Cl2 18.9(7) . . . . ?
C34 N4 In2 Cl2 148.2(4) . . . . ?
C29 N4 In2 Cl3 90.3(2) . . . . ?
C34 N4 In2 Cl3 -140.3(2) . . . . ?
C26 N3 In2 O2 -15.2(2) . . . . ?
C27 N3 In2 O2 -133.9(2) . . . . ?
C28 N3 In2 O2 106.27(19) . . . . ?
C26 N3 In2 O3 -155.1(2) . . . . ?
C27 N3 In2 O3 86.1(3) . . . . ?
C28 N3 In2 O3 -33.6(3) . . . . ?
C26 N3 In2 N4 -100.2(2) . . . . ?
C27 N3 In2 N4 141.1(2) . . . . ?
C28 N3 In2 N4 21.31(19) . . . . ?
C26 N3 In2 Cl2 82.0(2) . . . . ?
C27 N3 In2 Cl2 -36.7(2) . . . . ?
C28 N3 In2 Cl2 -156.54(18) . . . . ?
C26 N3 In2 Cl3 173.9(2) . . . . ?
C27 N3 In2 Cl3 55.1(2) . . . . ?
C28 N3 In2 Cl3 -64.64(18) . . . . ?
In1 Cl3 In2 O2 40.0(3) . . . . ?
In1 Cl3 In2 O3 3.99(6) . . . . ?
In1 Cl3 In2 N4 95.51(7) . . . . ?
In1 Cl3 In2 N3 172.66(7) . . . . ?
In1 Cl3 In2 Cl2 -92.55(3) . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
