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#$Date: 2025-04-05 05:53:10 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717680.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_7717680
loop_
_publ_author_name
'Brothers, Henry R.'
'Chambenahalli, Raju'
'Nichol, Gary S.'
'Garden, Jennifer A.'
'Jenkins, David M.'
_publ_section_title
;
 Ring-opening polymerization of ε-caprolactone with a macrocyclic
 tetracarbene indium complex.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              487
_journal_page_last               491
_journal_paper_doi               10.1039/d4dt03198a
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H45 B2 In N8 O'
_chemical_formula_sum            'C30 H45 B2 In N8 O'
_chemical_formula_weight         670.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4341(5)
_cell_length_b                   17.2956(6)
_cell_length_c                   22.0312(7)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.52
_cell_volume                     6262.1(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1606 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 7358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         16826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+2.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16445
_reflns_number_total             16826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03198a2.cif
_cod_data_source_block           brothers_inoet_fast_a
_cod_depositor_comments
'Adding full bibliography for 7717679--7717680.cif.'
_cod_database_code               7717680
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C15(H15), C31(H31), C36(H36), C52(H52), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C6(H6), C5(H5), C10(H10), C9(H9), C8(H8), C7(H7),
 C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,
 H30C), C18(H18A,H18B,H18C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.88974(14) 0.24603(14) 0.68226(11) 0.0166(4) Uani 1 1 d . . . . .
H13 H 0.838063 0.272381 0.694354 0.020 Uiso 1 1 calc R U . . .
C21 C 0.95325(15) 0.30847(16) 0.66819(12) 0.0225(5) Uani 1 1 d . . . . .
H21A H 0.961811 0.340493 0.704880 0.027 Uiso 1 1 calc R U . . .
H21B H 1.005609 0.283193 0.658176 0.027 Uiso 1 1 calc R U . . .
C22 C 0.92840(17) 0.36089(16) 0.61558(12) 0.0254(5) Uani 1 1 d . . . . .
H22A H 0.879378 0.390842 0.626948 0.030 Uiso 1 1 calc R U . . .
H22B H 0.972808 0.397880 0.606709 0.030 Uiso 1 1 calc R U . . .
C23 C 0.91061(17) 0.31270(17) 0.55956(12) 0.0267(6) Uani 1 1 d . . . . .
H23A H 0.961287 0.287294 0.545683 0.032 Uiso 1 1 calc R U . . .
H23B H 0.891131 0.346811 0.526526 0.032 Uiso 1 1 calc R U . . .
C24 C 0.84627(17) 0.25122(17) 0.57294(12) 0.0239(5) Uani 1 1 d . . . . .
H24A H 0.836820 0.219884 0.536004 0.029 Uiso 1 1 calc R U . . .
H24B H 0.794406 0.276841 0.583795 0.029 Uiso 1 1 calc R U . . .
C14 C 0.87268(14) 0.19784(15) 0.62519(11) 0.0176(5) Uani 1 1 d . . . . .
H14 H 0.925118 0.173043 0.612886 0.021 Uiso 1 1 calc R U . . .
C12 C 0.99642(14) 0.17498(16) 0.74607(12) 0.0207(5) Uani 1 1 d . . . . .
H12 H 1.043594 0.185425 0.722538 0.025 Uiso 1 1 calc R U . . .
C11 C 0.99278(15) 0.13440(16) 0.79809(12) 0.0209(5) Uani 1 1 d . . . . .
H11 H 1.037739 0.111338 0.818264 0.025 Uiso 1 1 calc R U . . .
C4 C 0.86659(13) 0.17107(14) 0.77707(10) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.74787(13) 0.12826(14) 0.67235(11) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.74473(15) 0.03389(15) 0.60278(12) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.727480 -0.010516 0.580912 0.025 Uiso 1 1 calc R U . . .
C5 C 0.81018(16) 0.07691(15) 0.58960(11) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.847570 0.069062 0.557297 0.024 Uiso 1 1 calc R U . . .
C10 C 0.78719(16) 0.10916(15) 0.96311(11) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.824384 0.090003 0.992498 0.026 Uiso 1 1 calc R U . . .
C9 C 0.70974(16) 0.13121(15) 0.97389(11) 0.0216(5) Uani 1 1 d . . . . .
H9 H 0.682365 0.130717 1.011866 0.026 Uiso 1 1 calc R U . . .
C3 C 0.73553(15) 0.14789(13) 0.87405(10) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.61209(14) 0.11533(13) 0.76910(12) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.49339(15) 0.07193(15) 0.80624(12) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.446366 0.066117 0.830905 0.026 Uiso 1 1 calc R U . . .
C7 C 0.51255(16) 0.03078(16) 0.75638(12) 0.0238(5) Uani 1 1 d . . . . .
H7 H 0.481023 -0.009995 0.739590 0.029 Uiso 1 1 calc R U . . .
C17 C 0.66385(16) -0.06606(15) 0.70494(13) 0.0238(5) Uani 1 1 d . . . . .
H17A H 0.618000 -0.097660 0.718850 0.036 Uiso 1 1 calc R U . . .
H17B H 0.700761 -0.056207 0.739005 0.036 Uiso 1 1 calc R U . . .
H17C H 0.693187 -0.093590 0.672799 0.036 Uiso 1 1 calc R U . . .
C19 C 0.85006(17) -0.00333(15) 0.84369(13) 0.0235(5) Uani 1 1 d . . . . .
H19A H 0.896560 -0.030988 0.826255 0.035 Uiso 1 1 calc R U . . .
H19B H 0.809233 0.005744 0.812059 0.035 Uiso 1 1 calc R U . . .
H19C H 0.826052 -0.034420 0.876284 0.035 Uiso 1 1 calc R U . . .
C20 C 0.95245(17) 0.06846(17) 0.91998(12) 0.0269(6) Uani 1 1 d . . . . .
H20A H 0.934355 0.033821 0.952488 0.040 Uiso 1 1 calc R U . . .
H20B H 0.966336 0.119017 0.937188 0.040 Uiso 1 1 calc R U . . .
H20C H 1.000444 0.046392 0.900059 0.040 Uiso 1 1 calc R U . . .
C16 C 0.59487(14) 0.18698(14) 0.91592(10) 0.0168(4) Uani 1 1 d . . . . .
H16 H 0.559004 0.153520 0.941504 0.020 Uiso 1 1 calc R U . . .
C15 C 0.55550(14) 0.19378(13) 0.85310(11) 0.0163(4) Uani 1 1 d . . . . .
H15 H 0.584901 0.235565 0.830673 0.020 Uiso 1 1 calc R U . . .
C25 C 0.46742(15) 0.22133(15) 0.86255(12) 0.0208(5) Uani 1 1 d . . . . .
H25A H 0.438729 0.222120 0.823048 0.025 Uiso 1 1 calc R U . . .
H25B H 0.438607 0.184726 0.889597 0.025 Uiso 1 1 calc R U . . .
C26 C 0.46574(17) 0.30181(16) 0.89042(13) 0.0245(5) Uani 1 1 d . . . . .
H26A H 0.490952 0.339062 0.861956 0.029 Uiso 1 1 calc R U . . .
H26B H 0.408582 0.317778 0.897068 0.029 Uiso 1 1 calc R U . . .
C27 C 0.51114(17) 0.30362(16) 0.95036(13) 0.0253(5) Uani 1 1 d . . . . .
H27A H 0.479711 0.274562 0.981170 0.030 Uiso 1 1 calc R U . . .
H27B H 0.515894 0.357812 0.964374 0.030 Uiso 1 1 calc R U . . .
C28 C 0.59636(16) 0.26835(15) 0.94477(11) 0.0202(5) Uani 1 1 d . . . . .
H28A H 0.621225 0.265011 0.985618 0.024 Uiso 1 1 calc R U . . .
H28B H 0.630776 0.302785 0.919691 0.024 Uiso 1 1 calc R U . . .
C29 C 0.74245(15) 0.33946(14) 0.81265(11) 0.0205(5) Uani 1 1 d . . . . .
H29A H 0.796520 0.355298 0.797224 0.025 Uiso 1 1 calc R U . . .
H29B H 0.750886 0.308713 0.850025 0.025 Uiso 1 1 calc R U . . .
C30 C 0.69286(18) 0.41112(16) 0.82776(13) 0.0260(6) Uani 1 1 d . . . . .
H30A H 0.684967 0.441967 0.790920 0.039 Uiso 1 1 calc R U . . .
H30B H 0.721858 0.442005 0.858145 0.039 Uiso 1 1 calc R U . . .
H30C H 0.639792 0.395582 0.843975 0.039 Uiso 1 1 calc R U . . .
C18 C 0.56479(16) 0.00597(15) 0.62358(12) 0.0221(5) Uani 1 1 d . . . . .
H18A H 0.589716 -0.023229 0.590301 0.033 Uiso 1 1 calc R U . . .
H18B H 0.548716 0.057262 0.608961 0.033 Uiso 1 1 calc R U . . .
H18C H 0.516650 -0.021706 0.638306 0.033 Uiso 1 1 calc R U . . .
C31 C 0.50660(13) 0.59776(13) 0.39992(10) 0.0132(4) Uani 1 1 d . . . . .
H31 H 0.476537 0.556141 0.422061 0.016 Uiso 1 1 calc R U . . .
C32 C 0.44894(14) 0.66724(14) 0.39239(11) 0.0171(4) Uani 1 1 d . . . . .
H32A H 0.434346 0.687674 0.432934 0.021 Uiso 1 1 calc R U . . .
H32B H 0.477281 0.708750 0.369812 0.021 Uiso 1 1 calc R U . . .
C33 C 0.37169(15) 0.64485(15) 0.35855(11) 0.0191(5) Uani 1 1 d . . . . .
H33A H 0.340909 0.606332 0.382585 0.023 Uiso 1 1 calc R U . . .
H33B H 0.336841 0.691050 0.353222 0.023 Uiso 1 1 calc R U . . .
C34 C 0.39259(15) 0.61106(16) 0.29685(11) 0.0203(5) Uani 1 1 d . . . . .
H34A H 0.417609 0.651568 0.271169 0.024 Uiso 1 1 calc R U . . .
H34B H 0.342160 0.593297 0.276614 0.024 Uiso 1 1 calc R U . . .
C35 C 0.45167(14) 0.54296(15) 0.30325(11) 0.0186(5) Uani 1 1 d . . . . .
H35A H 0.466239 0.523479 0.262417 0.022 Uiso 1 1 calc R U . . .
H35B H 0.424614 0.500504 0.325628 0.022 Uiso 1 1 calc R U . . .
C36 C 0.52940(13) 0.56680(13) 0.33707(10) 0.0141(4) Uani 1 1 d . . . . .
H36 H 0.554550 0.610406 0.313912 0.017 Uiso 1 1 calc R U . . .
C37 C 0.61783(14) 0.69031(13) 0.43652(11) 0.0171(4) Uani 1 1 d . . . . .
H37 H 0.607429 0.733396 0.410923 0.021 Uiso 1 1 calc R U . . .
C38 C 0.67538(14) 0.68493(14) 0.48012(12) 0.0182(4) Uani 1 1 d . . . . .
H38 H 0.713139 0.724237 0.490782 0.022 Uiso 1 1 calc R U . . .
C39 C 0.60962(14) 0.57263(13) 0.47963(11) 0.0152(4) Uani 1 1 d . . . . .
C40 C 0.60126(13) 0.44542(14) 0.37887(10) 0.0151(4) Uani 1 1 d . . . . .
C41 C 0.67127(14) 0.41959(15) 0.29395(11) 0.0182(5) Uani 1 1 d . . . . .
H41 H 0.706576 0.394689 0.265955 0.022 Uiso 1 1 calc R U . . .
C42 C 0.63060(14) 0.48596(15) 0.28389(11) 0.0181(5) Uani 1 1 d . . . . .
H42 H 0.631124 0.515957 0.247772 0.022 Uiso 1 1 calc R U . . .
C43 C 0.74015(17) 0.48799(16) 0.64411(11) 0.0228(5) Uani 1 1 d . . . . .
H43 H 0.779433 0.518320 0.664936 0.027 Uiso 1 1 calc R U . . .
C44 C 0.71314(15) 0.41817(16) 0.66172(12) 0.0220(5) Uani 1 1 d . . . . .
H44 H 0.729329 0.390142 0.696781 0.026 Uiso 1 1 calc R U . . .
C45 C 0.64886(14) 0.45087(14) 0.57466(10) 0.0157(4) Uani 1 1 d . . . . .
C46 C 0.61706(13) 0.32180(14) 0.47862(11) 0.0176(4) Uani 1 1 d . . . . .
C47 C 0.64021(16) 0.20111(15) 0.51127(14) 0.0247(5) Uani 1 1 d . . . . .
H47 H 0.641081 0.156170 0.536053 0.030 Uiso 1 1 calc R U . . .
C48 C 0.67257(17) 0.20885(15) 0.45513(13) 0.0254(5) Uani 1 1 d . . . . .
H48 H 0.700318 0.169611 0.433177 0.031 Uiso 1 1 calc R U . . .
C49 C 0.71794(17) 0.25802(16) 0.32701(13) 0.0264(6) Uani 1 1 d . . . . .
H49A H 0.747752 0.281053 0.292995 0.040 Uiso 1 1 calc R U . . .
H49B H 0.664906 0.239478 0.312796 0.040 Uiso 1 1 calc R U . . .
H49C H 0.749175 0.214557 0.343494 0.040 Uiso 1 1 calc R U . . .
C50 C 0.81386(15) 0.55065(16) 0.51507(13) 0.0248(5) Uani 1 1 d . . . . .
H50A H 0.837704 0.593996 0.492614 0.037 Uiso 1 1 calc R U . . .
H50B H 0.796505 0.510526 0.486446 0.037 Uiso 1 1 calc R U . . .
H50C H 0.854484 0.529200 0.542935 0.037 Uiso 1 1 calc R U . . .
C51 C 0.75876(18) 0.64965(15) 0.60066(13) 0.0260(6) Uani 1 1 d . . . . .
H51A H 0.806573 0.634767 0.624540 0.039 Uiso 1 1 calc R U . . .
H51B H 0.712582 0.658576 0.627912 0.039 Uiso 1 1 calc R U . . .
H51C H 0.770628 0.697128 0.578056 0.039 Uiso 1 1 calc R U . . .
C52 C 0.60622(14) 0.32648(15) 0.63201(10) 0.0170(4) Uani 1 1 d . . . . .
H52 H 0.643160 0.285025 0.647559 0.020 Uiso 1 1 calc R U . . .
C53 C 0.55688(14) 0.29221(14) 0.57919(11) 0.0172(4) Uani 1 1 d . . . . .
H53 H 0.515153 0.331138 0.566642 0.021 Uiso 1 1 calc R U . . .
C54 C 0.51224(17) 0.22036(15) 0.60291(12) 0.0229(5) Uani 1 1 d . . . . .
H54A H 0.481188 0.196466 0.569280 0.028 Uiso 1 1 calc R U . . .
H54B H 0.552659 0.182126 0.617368 0.028 Uiso 1 1 calc R U . . .
C55 C 0.45389(17) 0.24021(17) 0.65481(13) 0.0271(6) Uani 1 1 d . . . . .
H55A H 0.410545 0.274984 0.639689 0.032 Uiso 1 1 calc R U . . .
H55B H 0.427880 0.192347 0.670010 0.032 Uiso 1 1 calc R U . . .
C56 C 0.49944(17) 0.27928(17) 0.70595(13) 0.0250(5) Uani 1 1 d . . . . .
H56A H 0.536866 0.241608 0.725056 0.030 Uiso 1 1 calc R U . . .
H56B H 0.460153 0.296556 0.737203 0.030 Uiso 1 1 calc R U . . .
C57 C 0.54793(16) 0.34844(15) 0.68356(12) 0.0213(5) Uani 1 1 d . . . . .
H57A H 0.579587 0.370297 0.717728 0.026 Uiso 1 1 calc R U . . .
H57B H 0.509935 0.388822 0.669046 0.026 Uiso 1 1 calc R U . . .
C58 C 0.42984(17) 0.47745(18) 0.55132(14) 0.0310(6) Uani 1 1 d . . . . .
H58A H 0.418313 0.531045 0.538081 0.037 Uiso 1 1 calc R U . . .
H58B H 0.472735 0.479764 0.582819 0.037 Uiso 1 1 calc R U . . .
C59 C 0.35406(18) 0.4436(2) 0.57869(14) 0.0352(7) Uani 1 1 d . . . . .
H59A H 0.310150 0.444387 0.548594 0.053 Uiso 1 1 calc R U . . .
H59B H 0.337973 0.474140 0.614170 0.053 Uiso 1 1 calc R U . . .
H59C H 0.364628 0.390120 0.591140 0.053 Uiso 1 1 calc R U . . .
C60 C 0.78778(16) 0.35853(17) 0.40658(14) 0.0274(6) Uani 1 1 d . . . . .
H60A H 0.820913 0.317032 0.424089 0.041 Uiso 1 1 calc R U . . .
H60B H 0.774738 0.396512 0.438118 0.041 Uiso 1 1 calc R U . . .
H60C H 0.818186 0.383842 0.373875 0.041 Uiso 1 1 calc R U . . .
B2 B 0.88029(17) 0.07861(16) 0.87086(12) 0.0170(5) Uani 1 1 d . . . . .
B1 B 0.63017(17) 0.01528(16) 0.67877(13) 0.0183(5) Uani 1 1 d . . . . .
B3 B 0.73634(17) 0.58062(15) 0.55323(12) 0.0176(5) Uani 1 1 d . . . . .
B4 B 0.70464(16) 0.32263(17) 0.37965(12) 0.0178(5) Uani 1 1 d . . . . .
In1 In 0.73103(2) 0.17633(2) 0.77013(2) 0.01221(4) Uani 1 1 d . . . . .
In2 In 0.58143(2) 0.44555(2) 0.48313(2) 0.01227(4) Uani 1 1 d . . . . .
N5 N 0.67805(13) 0.15473(12) 0.91857(9) 0.0170(4) Uani 1 1 d . . . . .
N6 N 0.80319(13) 0.11924(12) 0.90181(9) 0.0164(4) Uani 1 1 d . . . . .
N8 N 0.91730(12) 0.19856(11) 0.73367(9) 0.0171(4) Uani 1 1 d . . . . .
N7 N 0.91253(12) 0.13183(12) 0.81738(9) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.81219(12) 0.13543(12) 0.63289(9) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.70605(12) 0.06446(12) 0.65349(9) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.55619(12) 0.12455(12) 0.81434(9) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.58609(11) 0.05779(11) 0.73351(9) 0.0173(4) Uani 1 1 d . . . . .
N9 N 0.57705(12) 0.62014(11) 0.43675(9) 0.0145(4) Uani 1 1 d . . . . .
N10 N 0.67006(12) 0.61204(11) 0.50684(9) 0.0151(4) Uani 1 1 d . . . . .
N11 N 0.58803(12) 0.50180(11) 0.33641(9) 0.0143(4) Uani 1 1 d . . . . .
N12 N 0.65309(12) 0.39360(12) 0.35190(9) 0.0154(4) Uani 1 1 d . . . . .
N13 N 0.70121(12) 0.50867(12) 0.59040(9) 0.0170(4) Uani 1 1 d . . . . .
N14 N 0.65697(12) 0.39533(12) 0.61845(9) 0.0165(4) Uani 1 1 d . . . . .
N15 N 0.60560(12) 0.27176(12) 0.52535(10) 0.0182(4) Uani 1 1 d . . . . .
N16 N 0.65840(13) 0.28403(12) 0.43488(10) 0.0188(4) Uani 1 1 d . . . . .
O1 O 0.70306(10) 0.29305(9) 0.76847(8) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.45876(10) 0.43547(10) 0.50209(8) 0.0193(3) Uani 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.2650
-1.00 0.00 0.00 0.2970
-1.00 1.00 0.00 0.2480
-1.00 0.00 1.00 0.2660
0.00 0.00 1.00 0.1700
0.00 0.00 -1.00 0.1500
0.00 -1.00 1.00 0.0800
0.00 1.00 -1.00 0.0850
0.00 -1.00 -1.00 0.1240
0.00 1.00 1.00 0.1500
1.00 1.00 -1.00 0.1780
1.00 1.00 1.00 0.2600
1.00 0.00 0.00 0.2490
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
C21 C13 H13 108.1 . . ?
C21 C13 C14 109.95(19) . . ?
C14 C13 H13 108.1 . . ?
N8 C13 H13 108.1 . . ?
N8 C13 C21 109.83(19) . . ?
N8 C13 C14 112.6(2) . . ?
C13 C21 H21A 109.0 . . ?
C13 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C13 112.9(2) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 110.0(2) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.0(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C14 111.5(2) . . ?
H24A C24 H24B 108.0 . . ?
C14 C24 H24A 109.3 . . ?
C14 C24 H24B 109.3 . . ?
C13 C14 C24 109.8(2) . . ?
C13 C14 H14 107.3 . . ?
C24 C14 H14 107.3 . . ?
N1 C14 C13 115.19(19) . . ?
N1 C14 C24 109.6(2) . . ?
N1 C14 H14 107.3 . . ?
C11 C12 H12 126.9 . . ?
C11 C12 N8 106.2(2) . . ?
N8 C12 H12 126.9 . . ?
C12 C11 H11 125.7 . . ?
C12 C11 N7 108.7(2) . . ?
N7 C11 H11 125.7 . . ?
N8 C4 In1 123.42(16) . . ?
N7 C4 In1 128.57(17) . . ?
N7 C4 N8 107.28(19) . . ?
N1 C1 In1 130.18(16) . . ?
N2 C1 In1 120.73(16) . . ?
N2 C1 N1 105.5(2) . . ?
C5 C6 H6 125.4 . . ?
C5 C6 N2 109.3(2) . . ?
N2 C6 H6 125.4 . . ?
C6 C5 H5 127.0 . . ?
C6 C5 N1 105.9(2) . . ?
N1 C5 H5 127.0 . . ?
C9 C10 H10 125.8 . . ?
C9 C10 N6 108.3(2) . . ?
N6 C10 H10 125.8 . . ?
C10 C9 H9 126.8 . . ?
C10 C9 N5 106.4(2) . . ?
N5 C9 H9 126.8 . . ?
N5 C3 In1 131.39(17) . . ?
N6 C3 In1 122.75(16) . . ?
N6 C3 N5 105.9(2) . . ?
N4 C2 In1 121.96(17) . . ?
N3 C2 In1 129.85(17) . . ?
N3 C2 N4 107.5(2) . . ?
C7 C8 H8 126.9 . . ?
C7 C8 N4 106.1(2) . . ?
N4 C8 H8 126.9 . . ?
C8 C7 H7 125.6 . . ?
C8 C7 N3 108.7(2) . . ?
N3 C7 H7 125.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B1 C17 H17A 109.5 . . ?
B1 C17 H17B 109.5 . . ?
B1 C17 H17C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
B2 C19 H19A 109.5 . . ?
B2 C19 H19B 109.5 . . ?
B2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B2 C20 H20A 109.5 . . ?
B2 C20 H20B 109.5 . . ?
B2 C20 H20C 109.5 . . ?
C15 C16 H16 107.7 . . ?
C15 C16 C28 107.97(19) . . ?
C28 C16 H16 107.7 . . ?
N5 C16 H16 107.7 . . ?
N5 C16 C15 117.09(19) . . ?
N5 C16 C28 108.25(19) . . ?
C16 C15 H15 107.3 . . ?
C16 C15 C25 107.39(19) . . ?
C25 C15 H15 107.3 . . ?
N4 C15 C16 117.30(19) . . ?
N4 C15 H15 107.3 . . ?
N4 C15 C25 109.8(2) . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C15 110.8(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.2(2) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(2) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C16 C28 H28A 109.1 . . ?
C16 C28 H28B 109.1 . . ?
C27 C28 C16 112.4(2) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
O1 C29 H29A 109.3 . . ?
O1 C29 H29B 109.3 . . ?
O1 C29 C30 111.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B1 C18 H18A 109.5 . . ?
B1 C18 H18B 109.5 . . ?
B1 C18 H18C 109.5 . . ?
C32 C31 H31 108.1 . . ?
C36 C31 H31 108.1 . . ?
C36 C31 C32 109.05(18) . . ?
N9 C31 H31 108.1 . . ?
N9 C31 C32 109.85(18) . . ?
N9 C31 C36 113.55(18) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.6(2) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.3(2) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.9(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.4(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C31 C36 C35 109.21(18) . . ?
C31 C36 H36 107.4 . . ?
C35 C36 H36 107.4 . . ?
N11 C36 C31 115.71(18) . . ?
N11 C36 C35 109.44(19) . . ?
N11 C36 H36 107.4 . . ?
C38 C37 H37 127.0 . . ?
C38 C37 N9 106.0(2) . . ?
N9 C37 H37 127.0 . . ?
C37 C38 H38 125.7 . . ?
C37 C38 N10 108.6(2) . . ?
N10 C38 H38 125.7 . . ?
N9 C39 In2 122.21(16) . . ?
N10 C39 In2 129.22(16) . . ?
N10 C39 N9 107.07(19) . . ?
N11 C40 In2 130.83(17) . . ?
N11 C40 N12 105.54(19) . . ?
N12 C40 In2 121.11(16) . . ?
C42 C41 H41 125.6 . . ?
C42 C41 N12 108.7(2) . . ?
N12 C41 H41 125.6 . . ?
C41 C42 H42 126.8 . . ?
C41 C42 N11 106.4(2) . . ?
N11 C42 H42 126.8 . . ?
C44 C43 H43 125.5 . . ?
C44 C43 N13 108.9(2) . . ?
N13 C43 H43 125.5 . . ?
C43 C44 H44 126.9 . . ?
C43 C44 N14 106.1(2) . . ?
N14 C44 H44 126.9 . . ?
N13 C45 In2 123.74(16) . . ?
N13 C45 N14 105.90(19) . . ?
N14 C45 In2 129.53(17) . . ?
N15 C46 In2 122.93(17) . . ?
N16 C46 In2 129.19(18) . . ?
N16 C46 N15 107.6(2) . . ?
C48 C47 H47 126.9 . . ?
C48 C47 N15 106.2(2) . . ?
N15 C47 H47 126.9 . . ?
C47 C48 H48 125.7 . . ?
C47 C48 N16 108.6(2) . . ?
N16 C48 H48 125.7 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
B4 C49 H49A 109.5 . . ?
B4 C49 H49B 109.5 . . ?
B4 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
B3 C50 H50A 109.5 . . ?
B3 C50 H50B 109.5 . . ?
B3 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
B3 C51 H51A 109.5 . . ?
B3 C51 H51B 109.5 . . ?
B3 C51 H51C 109.5 . . ?
C53 C52 H52 107.6 . . ?
C57 C52 H52 107.6 . . ?
C57 C52 C53 109.06(19) . . ?
N14 C52 H52 107.6 . . ?
N14 C52 C53 116.97(19) . . ?
N14 C52 C57 107.5(2) . . ?
C52 C53 H53 108.1 . . ?
C54 C53 C52 107.9(2) . . ?
C54 C53 H53 108.1 . . ?
N15 C53 C52 114.53(19) . . ?
N15 C53 H53 108.1 . . ?
N15 C53 C54 109.8(2) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 111.8(2) . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 C54 110.3(2) . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C55 C56 C57 111.7(2) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C52 C57 H57A 109.2 . . ?
C52 C57 H57B 109.2 . . ?
C56 C57 C52 111.9(2) . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
O2 C58 H58A 108.9 . . ?
O2 C58 H58B 108.9 . . ?
O2 C58 C59 113.1(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
B4 C60 H60A 109.5 . . ?
B4 C60 H60B 109.5 . . ?
B4 C60 H60C 109.5 . . ?
C20 B2 C19 112.2(2) . . ?
N6 B2 C19 107.4(2) . . ?
N6 B2 C20 110.1(2) . . ?
N7 B2 C19 109.6(2) . . ?
N7 B2 C20 108.4(2) . . ?
N7 B2 N6 109.02(19) . . ?
C17 B1 C18 113.9(2) . . ?
N2 B1 C17 108.5(2) . . ?
N2 B1 C18 107.7(2) . . ?
N3 B1 C17 106.7(2) . . ?
N3 B1 C18 108.1(2) . . ?
N3 B1 N2 111.83(19) . . ?
C50 B3 C51 113.0(2) . . ?
N10 B3 C50 108.4(2) . . ?
N10 B3 C51 108.5(2) . . ?
N10 B3 N13 110.38(19) . . ?
N13 B3 C50 107.6(2) . . ?
N13 B3 C51 108.9(2) . . ?
C60 B4 C49 114.4(2) . . ?
N12 B4 C49 108.9(2) . . ?
N12 B4 C60 106.9(2) . . ?
N16 B4 C49 108.9(2) . . ?
N16 B4 C60 106.6(2) . . ?
N16 B4 N12 111.14(18) . . ?
C4 In1 C1 86.00(8) . . ?
C4 In1 C3 83.87(9) . . ?
C1 In1 C3 145.73(8) . . ?
C2 In1 C4 149.15(9) . . ?
C2 In1 C1 85.72(9) . . ?
C2 In1 C3 86.45(9) . . ?
O1 In1 C4 105.20(8) . . ?
O1 In1 C1 111.01(8) . . ?
O1 In1 C3 103.24(8) . . ?
O1 In1 C2 105.52(7) . . ?
C39 In2 C40 86.45(9) . . ?
C39 In2 C45 83.79(9) . . ?
C45 In2 C40 143.08(8) . . ?
C46 In2 C39 152.43(8) . . ?
C46 In2 C40 85.28(9) . . ?
C46 In2 C45 87.18(9) . . ?
O2 In2 C39 106.89(8) . . ?
O2 In2 C40 109.70(7) . . ?
O2 In2 C45 107.21(7) . . ?
O2 In2 C46 100.66(8) . . ?
C9 N5 C16 119.5(2) . . ?
C3 N5 C9 110.2(2) . . ?
C3 N5 C16 130.1(2) . . ?
C10 N6 B2 120.6(2) . . ?
C3 N6 C10 109.2(2) . . ?
C3 N6 B2 127.9(2) . . ?
C12 N8 C13 127.1(2) . . ?
C4 N8 C13 123.38(19) . . ?
C4 N8 C12 109.5(2) . . ?
C11 N7 B2 124.3(2) . . ?
C4 N7 C11 108.3(2) . . ?
C4 N7 B2 126.5(2) . . ?
C1 N1 C14 131.0(2) . . ?
C1 N1 C5 110.5(2) . . ?
C5 N1 C14 118.0(2) . . ?
C1 N2 C6 108.8(2) . . ?
C1 N2 B1 135.4(2) . . ?
C6 N2 B1 115.6(2) . . ?
C2 N4 C8 109.3(2) . . ?
C2 N4 C15 121.6(2) . . ?
C8 N4 C15 127.1(2) . . ?
C2 N3 C7 108.4(2) . . ?
C2 N3 B1 130.1(2) . . ?
C7 N3 B1 121.1(2) . . ?
C37 N9 C31 127.7(2) . . ?
C39 N9 C31 122.35(19) . . ?
C39 N9 C37 109.9(2) . . ?
C38 N10 B3 122.53(19) . . ?
C39 N10 C38 108.44(19) . . ?
C39 N10 B3 128.25(19) . . ?
C40 N11 C36 129.61(19) . . ?
C40 N11 C42 110.57(19) . . ?
C42 N11 C36 119.28(19) . . ?
C40 N12 C41 108.7(2) . . ?
C40 N12 B4 131.3(2) . . ?
C41 N12 B4 118.89(19) . . ?
C43 N13 B3 118.0(2) . . ?
C45 N13 C43 108.5(2) . . ?
C45 N13 B3 132.0(2) . . ?
C44 N14 C52 117.7(2) . . ?
C45 N14 C44 110.5(2) . . ?
C45 N14 C52 130.6(2) . . ?
C46 N15 C47 109.6(2) . . ?
C46 N15 C53 122.2(2) . . ?
C47 N15 C53 128.0(2) . . ?
C46 N16 C48 107.9(2) . . ?
C46 N16 B4 126.0(2) . . ?
C48 N16 B4 124.0(2) . . ?
C29 O1 In1 116.00(14) . . ?
C58 O2 In2 116.59(15) . . ?
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
C13 H13 1.0000 . ?
C13 C21 1.534(3) . ?
C13 C14 1.534(3) . ?
C13 N8 1.470(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C14 1.538(4) . ?
C14 H14 1.0000 . ?
C14 N1 1.477(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.345(4) . ?
C12 N8 1.390(3) . ?
C11 H11 0.9500 . ?
C11 N7 1.386(3) . ?
C4 In1 2.235(2) . ?
C4 N8 1.355(3) . ?
C4 N7 1.349(3) . ?
C1 In1 2.326(2) . ?
C1 N1 1.374(3) . ?
C1 N2 1.365(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.340(4) . ?
C6 N2 1.390(3) . ?
C5 H5 0.9500 . ?
C5 N1 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.350(4) . ?
C10 N6 1.387(3) . ?
C9 H9 0.9500 . ?
C9 N5 1.386(3) . ?
C3 In1 2.343(2) . ?
C3 N5 1.367(3) . ?
C3 N6 1.362(3) . ?
C2 In1 2.221(2) . ?
C2 N4 1.365(3) . ?
C2 N3 1.337(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.346(4) . ?
C8 N4 1.388(3) . ?
C7 H7 0.9500 . ?
C7 N3 1.390(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 B1 1.618(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 B2 1.617(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 B2 1.615(4) . ?
C16 H16 1.0000 . ?
C16 C15 1.532(3) . ?
C16 C28 1.544(3) . ?
C16 N5 1.478(3) . ?
C15 H15 1.0000 . ?
C15 C25 1.538(3) . ?
C15 N4 1.471(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.532(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(4) . ?
C29 O1 1.418(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 B1 1.631(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(3) . ?
C31 C36 1.531(3) . ?
C31 N9 1.466(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.533(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.535(3) . ?
C36 H36 1.0000 . ?
C36 N11 1.481(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.351(3) . ?
C37 N9 1.386(3) . ?
C38 H38 0.9500 . ?
C38 N10 1.394(3) . ?
C39 In2 2.248(2) . ?
C39 N9 1.362(3) . ?
C39 N10 1.346(3) . ?
C40 In2 2.320(2) . ?
C40 N11 1.369(3) . ?
C40 N12 1.372(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.347(4) . ?
C41 N12 1.386(3) . ?
C42 H42 0.9500 . ?
C42 N11 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.344(4) . ?
C43 N13 1.392(3) . ?
C44 H44 0.9500 . ?
C44 N14 1.385(3) . ?
C45 In2 2.303(2) . ?
C45 N13 1.364(3) . ?
C45 N14 1.368(3) . ?
C46 In2 2.221(2) . ?
C46 N15 1.358(3) . ?
C46 N16 1.348(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.353(4) . ?
C47 N15 1.383(3) . ?
C48 H48 0.9500 . ?
C48 N16 1.394(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 B4 1.625(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 B3 1.612(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 B3 1.629(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.537(3) . ?
C52 C57 1.534(3) . ?
C52 N14 1.484(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.535(3) . ?
C53 N15 1.474(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.531(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.520(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.503(4) . ?
C58 O2 1.389(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 B4 1.614(4) . ?
B2 N6 1.601(3) . ?
B2 N7 1.586(3) . ?
B1 N2 1.609(3) . ?
B1 N3 1.587(3) . ?
B3 N10 1.590(3) . ?
B3 N13 1.598(3) . ?
B4 N12 1.612(3) . ?
B4 N16 1.582(4) . ?
In1 O1 2.0707(16) . ?
In2 O2 2.0662(17) . ?
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
C13 C21 C22 C23 -55.8(3) . . . . ?
C13 C14 N1 C1 27.0(4) . . . . ?
C13 C14 N1 C5 -162.4(2) . . . . ?
C21 C13 C14 C24 -55.8(3) . . . . ?
C21 C13 C14 N1 -180.0(2) . . . . ?
C21 C13 N8 C12 -37.5(3) . . . . ?
C21 C13 N8 C4 142.4(2) . . . . ?
C21 C22 C23 C24 55.5(3) . . . . ?
C22 C23 C24 C14 -57.6(3) . . . . ?
C23 C24 C14 C13 57.5(3) . . . . ?
C23 C24 C14 N1 -175.1(2) . . . . ?
C24 C14 N1 C1 -97.3(3) . . . . ?
C24 C14 N1 C5 73.2(3) . . . . ?
C14 C13 C21 C22 56.2(3) . . . . ?
C14 C13 N8 C12 85.4(3) . . . . ?
C14 C13 N8 C4 -94.8(3) . . . . ?
C12 C11 N7 C4 -0.1(3) . . . . ?
C12 C11 N7 B2 169.8(2) . . . . ?
C11 C12 N8 C13 178.6(2) . . . . ?
C11 C12 N8 C4 -1.3(3) . . . . ?
C6 C5 N1 C14 -172.6(2) . . . . ?
C6 C5 N1 C1 -0.2(3) . . . . ?
C5 C6 N2 C1 0.3(3) . . . . ?
C5 C6 N2 B1 -175.1(2) . . . . ?
C10 C9 N5 C3 -0.5(3) . . . . ?
C10 C9 N5 C16 -176.3(2) . . . . ?
C9 C10 N6 C3 0.1(3) . . . . ?
C9 C10 N6 B2 -163.9(2) . . . . ?
C8 C7 N3 C2 0.0(3) . . . . ?
C8 C7 N3 B1 173.4(2) . . . . ?
C7 C8 N4 C2 0.6(3) . . . . ?
C7 C8 N4 C15 164.5(2) . . . . ?
C17 B1 N2 C1 -107.1(3) . . . . ?
C17 B1 N2 C6 66.7(3) . . . . ?
C17 B1 N3 C2 101.3(3) . . . . ?
C17 B1 N3 C7 -70.6(3) . . . . ?
C19 B2 N6 C10 92.8(3) . . . . ?
C19 B2 N6 C3 -68.0(3) . . . . ?
C19 B2 N7 C11 -91.3(3) . . . . ?
C19 B2 N7 C4 76.7(3) . . . . ?
C20 B2 N6 C10 -29.7(3) . . . . ?
C20 B2 N6 C3 169.5(2) . . . . ?
C20 B2 N7 C11 31.6(3) . . . . ?
C20 B2 N7 C4 -160.5(2) . . . . ?
C16 C15 C25 C26 63.9(3) . . . . ?
C16 C15 N4 C2 -99.6(3) . . . . ?
C16 C15 N4 C8 98.4(3) . . . . ?
C15 C16 C28 C27 58.3(3) . . . . ?
C15 C16 N5 C9 -165.7(2) . . . . ?
C15 C16 N5 C3 19.4(4) . . . . ?
C15 C25 C26 C27 -57.6(3) . . . . ?
C25 C15 N4 C2 137.5(2) . . . . ?
C25 C15 N4 C8 -24.5(3) . . . . ?
C25 C26 C27 C28 50.8(3) . . . . ?
C26 C27 C28 C16 -52.2(3) . . . . ?
C28 C16 C15 C25 -62.8(2) . . . . ?
C28 C16 C15 N4 173.15(19) . . . . ?
C28 C16 N5 C9 72.0(3) . . . . ?
C28 C16 N5 C3 -102.9(3) . . . . ?
C30 C29 O1 In1 -153.61(17) . . . . ?
C18 B1 N2 C1 129.1(3) . . . . ?
C18 B1 N2 C6 -57.1(3) . . . . ?
C18 B1 N3 C2 -135.8(2) . . . . ?
C18 B1 N3 C7 52.4(3) . . . . ?
C31 C32 C33 C34 -57.3(3) . . . . ?
C31 C36 N11 C40 29.1(3) . . . . ?
C31 C36 N11 C42 -160.3(2) . . . . ?
C32 C31 C36 C35 -58.8(2) . . . . ?
C32 C31 C36 N11 177.21(18) . . . . ?
C32 C31 N9 C37 -37.1(3) . . . . ?
C32 C31 N9 C39 139.7(2) . . . . ?
C32 C33 C34 C35 55.1(3) . . . . ?
C33 C34 C35 C36 -56.5(3) . . . . ?
C34 C35 C36 C31 58.4(3) . . . . ?
C34 C35 C36 N11 -174.03(19) . . . . ?
C35 C36 N11 C40 -94.8(3) . . . . ?
C35 C36 N11 C42 75.8(3) . . . . ?
C36 C31 C32 C33 59.4(2) . . . . ?
C36 C31 N9 C37 85.3(3) . . . . ?
C36 C31 N9 C39 -97.9(3) . . . . ?
C37 C38 N10 C39 0.2(3) . . . . ?
C37 C38 N10 B3 170.8(2) . . . . ?
C38 C37 N9 C31 176.8(2) . . . . ?
C38 C37 N9 C39 -0.3(3) . . . . ?
C41 C42 N11 C36 -172.9(2) . . . . ?
C41 C42 N11 C40 -0.6(3) . . . . ?
C42 C41 N12 C40 -1.1(3) . . . . ?
C42 C41 N12 B4 -170.3(2) . . . . ?
C43 C44 N14 C45 -0.4(3) . . . . ?
C43 C44 N14 C52 -169.2(2) . . . . ?
C44 C43 N13 C45 0.4(3) . . . . ?
C44 C43 N13 B3 -167.4(2) . . . . ?
C47 C48 N16 C46 -0.3(3) . . . . ?
C47 C48 N16 B4 164.0(2) . . . . ?
C48 C47 N15 C46 -0.3(3) . . . . ?
C48 C47 N15 C53 174.7(2) . . . . ?
C49 B4 N12 C40 152.1(2) . . . . ?
C49 B4 N12 C41 -41.6(3) . . . . ?
C49 B4 N16 C46 -160.3(2) . . . . ?
C49 B4 N16 C48 38.2(3) . . . . ?
C50 B3 N10 C38 -79.3(3) . . . . ?
C50 B3 N10 C39 89.4(3) . . . . ?
C50 B3 N13 C43 80.1(3) . . . . ?
C50 B3 N13 C45 -84.2(3) . . . . ?
C51 B3 N10 C38 43.9(3) . . . . ?
C51 B3 N10 C39 -147.5(2) . . . . ?
C51 B3 N13 C43 -42.8(3) . . . . ?
C51 B3 N13 C45 152.9(2) . . . . ?
C52 C53 C54 C55 60.5(3) . . . . ?
C52 C53 N15 C46 -92.5(3) . . . . ?
C52 C53 N15 C47 93.0(3) . . . . ?
C53 C52 C57 C56 58.6(3) . . . . ?
C53 C52 N14 C44 -168.1(2) . . . . ?
C53 C52 N14 C45 25.8(4) . . . . ?
C53 C54 C55 C56 -57.0(3) . . . . ?
C54 C53 N15 C46 145.9(2) . . . . ?
C54 C53 N15 C47 -28.5(3) . . . . ?
C54 C55 C56 C57 53.2(3) . . . . ?
C55 C56 C57 C52 -55.3(3) . . . . ?
C57 C52 C53 C54 -60.0(3) . . . . ?
C57 C52 C53 N15 177.4(2) . . . . ?
C57 C52 N14 C44 68.9(3) . . . . ?
C57 C52 N14 C45 -97.3(3) . . . . ?
C59 C58 O2 In2 -155.3(2) . . . . ?
C60 B4 N12 C40 -83.9(3) . . . . ?
C60 B4 N12 C41 82.5(3) . . . . ?
C60 B4 N16 C46 75.8(3) . . . . ?
C60 B4 N16 C48 -85.6(3) . . . . ?
In1 C4 N8 C13 10.4(3) . . . . ?
In1 C4 N8 C12 -169.70(17) . . . . ?
In1 C4 N7 C11 169.59(18) . . . . ?
In1 C4 N7 B2 0.0(3) . . . . ?
In1 C1 N1 C14 -30.2(4) . . . . ?
In1 C1 N1 C5 158.66(18) . . . . ?
In1 C1 N2 C6 -161.22(17) . . . . ?
In1 C1 N2 B1 12.9(4) . . . . ?
In1 C3 N5 C9 -179.29(17) . . . . ?
In1 C3 N5 C16 -4.0(4) . . . . ?
In1 C3 N6 C10 179.45(16) . . . . ?
In1 C3 N6 B2 -18.0(3) . . . . ?
In1 C2 N4 C8 -171.77(16) . . . . ?
In1 C2 N4 C15 23.3(3) . . . . ?
In1 C2 N3 C7 170.59(19) . . . . ?
In1 C2 N3 B1 -2.1(4) . . . . ?
In2 C39 N9 C31 16.0(3) . . . . ?
In2 C39 N9 C37 -166.71(16) . . . . ?
In2 C39 N10 C38 165.57(17) . . . . ?
In2 C39 N10 B3 -4.4(4) . . . . ?
In2 C40 N11 C36 -27.2(3) . . . . ?
In2 C40 N11 C42 161.57(17) . . . . ?
In2 C40 N12 C41 -163.16(16) . . . . ?
In2 C40 N12 B4 4.2(3) . . . . ?
In2 C45 N13 C43 -171.06(17) . . . . ?
In2 C45 N13 B3 -5.7(3) . . . . ?
In2 C45 N14 C44 170.36(18) . . . . ?
In2 C45 N14 C52 -22.7(4) . . . . ?
In2 C46 N15 C47 -174.67(17) . . . . ?
In2 C46 N15 C53 10.0(3) . . . . ?
In2 C46 N16 C48 174.45(18) . . . . ?
In2 C46 N16 B4 10.6(3) . . . . ?
N5 C3 N6 C10 -0.4(3) . . . . ?
N5 C3 N6 B2 162.1(2) . . . . ?
N5 C16 C15 C25 174.9(2) . . . . ?
N5 C16 C15 N4 50.8(3) . . . . ?
N5 C16 C28 C27 -174.0(2) . . . . ?
N6 C10 C9 N5 0.2(3) . . . . ?
N6 C3 N5 C9 0.6(3) . . . . ?
N6 C3 N5 C16 175.8(2) . . . . ?
N6 B2 N7 C11 151.4(2) . . . . ?
N6 B2 N7 C4 -40.6(3) . . . . ?
N8 C13 C21 C22 -179.3(2) . . . . ?
N8 C13 C14 C24 -178.58(19) . . . . ?
N8 C13 C14 N1 57.2(3) . . . . ?
N8 C12 C11 N7 0.8(3) . . . . ?
N8 C4 N7 C11 -0.7(3) . . . . ?
N8 C4 N7 B2 -170.3(2) . . . . ?
N7 C4 N8 C13 -178.7(2) . . . . ?
N7 C4 N8 C12 1.2(3) . . . . ?
N7 B2 N6 C10 -148.5(2) . . . . ?
N7 B2 N6 C3 50.7(3) . . . . ?
N1 C1 N2 C6 -0.4(3) . . . . ?
N1 C1 N2 B1 173.7(2) . . . . ?
N2 C1 N1 C14 171.5(2) . . . . ?
N2 C1 N1 C5 0.4(3) . . . . ?
N2 C6 C5 N1 -0.1(3) . . . . ?
N2 B1 N3 C2 -17.3(3) . . . . ?
N2 B1 N3 C7 170.9(2) . . . . ?
N4 C2 N3 C7 0.4(3) . . . . ?
N4 C2 N3 B1 -172.2(2) . . . . ?
N4 C8 C7 N3 -0.4(3) . . . . ?
N4 C15 C25 C26 -167.6(2) . . . . ?
N3 C2 N4 C8 -0.7(3) . . . . ?
N3 C2 N4 C15 -165.6(2) . . . . ?
N3 B1 N2 C1 10.4(4) . . . . ?
N3 B1 N2 C6 -175.8(2) . . . . ?
N9 C31 C32 C33 -175.58(19) . . . . ?
N9 C31 C36 C35 178.35(19) . . . . ?
N9 C31 C36 N11 54.4(3) . . . . ?
N9 C37 C38 N10 0.1(3) . . . . ?
N9 C39 N10 C38 -0.4(3) . . . . ?
N9 C39 N10 B3 -170.4(2) . . . . ?
N10 C39 N9 C31 -176.86(19) . . . . ?
N10 C39 N9 C37 0.5(3) . . . . ?
N10 B3 N13 C43 -161.7(2) . . . . ?
N10 B3 N13 C45 34.0(3) . . . . ?
N11 C40 N12 C41 0.7(2) . . . . ?
N11 C40 N12 B4 168.1(2) . . . . ?
N12 C40 N11 C36 171.2(2) . . . . ?
N12 C40 N11 C42 -0.1(3) . . . . ?
N12 C41 C42 N11 1.0(3) . . . . ?
N12 B4 N16 C46 -40.4(3) . . . . ?
N12 B4 N16 C48 158.2(2) . . . . ?
N13 C43 C44 N14 0.1(3) . . . . ?
N13 C45 N14 C44 0.7(3) . . . . ?
N13 C45 N14 C52 167.6(2) . . . . ?
N13 B3 N10 C38 163.1(2) . . . . ?
N13 B3 N10 C39 -28.2(3) . . . . ?
N14 C45 N13 C43 -0.6(3) . . . . ?
N14 C45 N13 B3 164.8(2) . . . . ?
N14 C52 C53 C54 177.8(2) . . . . ?
N14 C52 C53 N15 55.2(3) . . . . ?
N14 C52 C57 C56 -173.6(2) . . . . ?
N15 C46 N16 C48 0.1(3) . . . . ?
N15 C46 N16 B4 -163.7(2) . . . . ?
N15 C47 C48 N16 0.4(3) . . . . ?
N15 C53 C54 C55 -174.1(2) . . . . ?
N16 C46 N15 C47 0.1(3) . . . . ?
N16 C46 N15 C53 -175.3(2) . . . . ?
N16 B4 N12 C40 32.2(3) . . . . ?
N16 B4 N12 C41 -161.5(2) . . . . ?
