#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:46:08 +0300 (Fri, 05 May 2023) $
#$Revision: 283356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567404.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_1567404
loop_
_publ_author_name
'Leon, Felix'
'Li, Chenfei'
'Reynes, Javier F.'
'Singh, Varun K.'
'Lian, Xiao'
'Ong, How Chee'
'Hum, Gavin'
'Sun, Handong'
'García, Felipe'
_publ_section_title
;
 Mechanosynthesis and photophysics of colour-tunable photoluminescent
 group 13 metal complexes with sterically demanding salen and salophen
 ligands.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              63
_journal_page_last               78
_journal_paper_doi               10.1039/d2fd00117a
_journal_volume                  241
_journal_year                    2023
_chemical_formula_sum            'C80 H116 Cl2 In2 N4 O8 S4'
_chemical_formula_weight         1690.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90.361(4)
_cell_angle_beta                 105.337(4)
_cell_angle_gamma                106.991(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6788(18)
_cell_length_b                   16.4689(18)
_cell_length_c                   19.909(2)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.24
_cell_volume                     4420.6(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21073
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         21073
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0822
_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)+20.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                12789
_reflns_number_total             21073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00117a2.cif
_cod_data_source_block           fg1180
_cod_depositor_comments          'Adding full bibliography for 1567404.cif.'
_cod_database_code               1567404
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In In1 0.53590(5) 1.06406(4) 0.68397(3) 0.01809(14) Uani d . . D 1.0 . .
In In2 0.54421(5) 0.57625(4) 0.83560(3) 0.01792(14) Uani d . . D 1.0 . .
Cl Cl1 0.5464(2) 1.18973(13) 0.61704(11) 0.0273(5) Uani d . . . 1.0 . .
Cl Cl2 0.57900(18) 0.69815(13) 0.91849(11) 0.0266(5) Uani d . . . 1.0 . .
O O1 0.5802(4) 1.1367(4) 0.7790(3) 0.0228(13) Uani d . . . 1.0 . .
O O2 0.3828(4) 1.0185(4) 0.6497(3) 0.0194(13) Uani d . . . 1.0 . .
O O3 0.5891(4) 0.6518(3) 0.7600(3) 0.0209(13) Uani d . . . 1.0 . .
O O4 0.3926(5) 0.5407(4) 0.8206(3) 0.0273(16) Uani d . . . 1.0 . .
N N1 0.6930(5) 1.0644(4) 0.7099(3) 0.0151(15) Uani d . . . 1.0 . .
N N2 0.5411(6) 0.9800(4) 0.6002(3) 0.0186(14) Uani d . . . 1.0 . .
N N3 0.6950(5) 0.5626(4) 0.8584(3) 0.0171(15) Uani d . . . 1.0 . .
N N4 0.5503(6) 0.4827(4) 0.9139(3) 0.0200(16) Uani d . . . 1.0 . .
C C1 0.6393(3) 0.9852(4) 0.5974(3) 0.0182(19) Uani d . . G 1.0 . .
C C2 0.7174(4) 1.0300(3) 0.6538(2) 0.0176(18) Uani d . . G 1.0 . .
C C3 0.8146(3) 1.0384(3) 0.6542(2) 0.0233(19) Uani d . . G 1.0 . .
H H3 0.867925 1.069015 0.692767 0.028 Uiso calc U . R 1.0 . .
C C4 0.8337(3) 1.0019(4) 0.5984(3) 0.027(2) Uani d . . G 1.0 . .
H H4 0.900101 1.007583 0.598722 0.032 Uiso calc U . R 1.0 . .
C C5 0.7556(4) 0.9571(3) 0.5420(2) 0.0223(19) Uani d . . G 1.0 . .
H H5 0.768675 0.932127 0.503847 0.027 Uiso calc U . R 1.0 . .
C C6 0.6584(3) 0.9487(3) 0.5415(2) 0.0199(18) Uani d . . G 1.0 . .
H H6 0.605072 0.9181 0.503018 0.024 Uiso calc U . R 1.0 . .
C C7 0.7481(6) 1.0738(5) 0.7740(4) 0.0189(18) Uani d . . . 1.0 . .
H H7 0.809329 1.06186 0.780945 0.023 Uiso calc U . R 1.0 . .
C C8 0.7269(4) 1.1002(3) 0.8359(2) 0.0202(18) Uani d . . G 1.0 . .
C C9 0.6469(4) 1.1280(4) 0.8382(2) 0.0198(18) Uani d . . G 1.0 . .
C C10 0.6338(4) 1.1476(3) 0.9023(3) 0.0224(19) Uani d . . G 1.0 . .
C C11 0.7006(4) 1.1395(4) 0.9641(2) 0.025(2) Uani d . . G 1.0 . .
H H11 0.691602 1.152938 1.007869 0.031 Uiso calc U . R 1.0 . .
C C12 0.7806(4) 1.1118(4) 0.9617(2) 0.027(2) Uani d . . G 1.0 . .
C C13 0.7938(3) 1.0921(4) 0.8976(3) 0.0240(19) Uani d . . G 1.0 . .
H H13 0.848445 1.073187 0.896019 0.029 Uiso calc U . R 1.0 . .
C C14 0.8515(8) 1.1005(6) 1.0324(4) 0.032(2) Uani d . . . 1.0 . .
C C15 0.7914(9) 1.0423(8) 1.0752(5) 0.047(3) Uani d . . . 1.0 . .
H H15A 0.751121 0.988537 1.046999 0.071 Uiso calc U . R 1.0 . .
H H15B 0.747865 1.070384 1.088941 0.071 Uiso calc U . R 1.0 . .
H H15C 0.836622 1.030548 1.117233 0.071 Uiso calc U . R 1.0 . .
C C16 0.9298(7) 1.0605(6) 1.0218(5) 0.033(2) Uani d . . . 1.0 . .
H H16A 0.896568 1.005015 0.994632 0.05 Uiso calc U . R 1.0 . .
H H16B 0.970896 1.053009 1.067435 0.05 Uiso calc U . R 1.0 . .
H H16C 0.971738 1.098197 0.996579 0.05 Uiso calc U . R 1.0 . .
C C17 0.9052(9) 1.1888(7) 1.0739(5) 0.050(3) Uani d . . . 1.0 . .
H H17A 0.942623 1.226651 1.046111 0.075 Uiso calc U . R 1.0 . .
H H17B 0.95087 1.182496 1.117933 0.075 Uiso calc U . R 1.0 . .
H H17C 0.856231 1.21314 1.083796 0.075 Uiso calc U . R 1.0 . .
C C18 0.5456(8) 1.1794(5) 0.9070(4) 0.0264(19) Uani d . . . 1.0 . .
C C19 0.5483(9) 1.1993(7) 0.9834(5) 0.043(3) Uani d . . . 1.0 . .
H H19A 0.49712 1.22615 0.984133 0.064 Uiso calc U . R 1.0 . .
H H19B 0.613636 1.238205 1.008224 0.064 Uiso calc U . R 1.0 . .
H H19C 0.535922 1.146283 1.006266 0.064 Uiso calc U . R 1.0 . .
C C20 0.5495(8) 1.2621(6) 0.8712(5) 0.035(2) Uani d . . . 1.0 . .
H H20A 0.551176 1.252895 0.822867 0.053 Uiso calc U . R 1.0 . .
H H20B 0.609209 1.30742 0.896586 0.053 Uiso calc U . R 1.0 . .
H H20C 0.490592 1.278664 0.871117 0.053 Uiso calc U . R 1.0 . .
C C21 0.4458(8) 1.1109(6) 0.8721(6) 0.042(3) Uani d . . . 1.0 . .
H H21A 0.443154 1.09511 0.823965 0.063 Uiso calc U . R 1.0 . .
H H21B 0.391093 1.133775 0.871862 0.063 Uiso calc U . R 1.0 . .
H H21C 0.439796 1.060476 0.898472 0.063 Uiso calc U . R 1.0 . .
C C22 0.4619(7) 0.9251(5) 0.5600(4) 0.0160(17) Uani d . . . 1.0 . .
H H22 0.472658 0.892575 0.524933 0.019 Uiso calc U . R 1.0 . .
C C23 0.3609(3) 0.9068(3) 0.5614(3) 0.0182(19) Uani d . . G 1.0 . .
C C24 0.3254(4) 0.9454(3) 0.6069(3) 0.0225(19) Uani d . . G 1.0 . .
C C25 0.2256(4) 0.9163(4) 0.6047(3) 0.026(2) Uani d . . G 1.0 . .
C C26 0.1614(3) 0.8486(4) 0.5570(3) 0.028(2) Uani d . . G 1.0 . .
H H26 0.093187 0.828662 0.555557 0.033 Uiso calc U . R 1.0 . .
C C27 0.1969(4) 0.8100(3) 0.5115(3) 0.030(2) Uani d . . G 1.0 . .
C C28 0.2966(4) 0.8391(3) 0.5137(3) 0.0238(19) Uani d . . G 1.0 . .
H H28 0.320889 0.812754 0.482582 0.029 Uiso calc U . R 1.0 . .
C C29 0.1827(7) 0.9567(7) 0.6565(5) 0.031(2) Uani d . . . 1.0 . .
C C30 0.2372(8) 0.9509(8) 0.7323(5) 0.045(3) Uani d . . . 1.0 . .
H H30A 0.225876 0.890859 0.741371 0.068 Uiso calc U . R 1.0 . .
H H30B 0.212399 0.979191 0.763776 0.068 Uiso calc U . R 1.0 . .
H H30C 0.308459 0.978929 0.740235 0.068 Uiso calc U . R 1.0 . .
C C31 0.1915(8) 1.0505(7) 0.6427(6) 0.042(3) Uani d . . . 1.0 . .
H H31A 0.151259 1.052684 0.595195 0.063 Uiso calc U . R 1.0 . .
H H31B 0.260983 1.082257 0.647394 0.063 Uiso calc U . R 1.0 . .
H H31C 0.167715 1.075996 0.676564 0.063 Uiso calc U . R 1.0 . .
C C32 0.0701(7) 0.9105(7) 0.6469(6) 0.042(3) Uani d . . . 1.0 . .
H H32A 0.032494 0.912692 0.598637 0.063 Uiso calc U . R 1.0 . .
H H32B 0.046356 0.938837 0.679105 0.063 Uiso calc U . R 1.0 . .
H H32C 0.060741 0.850839 0.656868 0.063 Uiso calc U . R 1.0 . .
C C33 0.1216(7) 0.7353(6) 0.4564(5) 0.034(2) Uani d . . . 1.0 . .
C C34 0.0904(8) 0.6573(7) 0.4959(6) 0.048(3) Uani d . . . 1.0 . .
H H34A 0.045061 0.609342 0.462518 0.072 Uiso calc U . R 1.0 . .
H H34B 0.056815 0.670462 0.529104 0.072 Uiso calc U . R 1.0 . .
H H34C 0.149221 0.642191 0.521268 0.072 Uiso calc U . R 1.0 . .
C C35 0.0267(7) 0.7603(7) 0.4189(5) 0.041(3) Uani d . . . 1.0 . .
H H35A 0.045572 0.811206 0.394346 0.061 Uiso calc U . R 1.0 . .
H H35B -0.005169 0.772139 0.453716 0.061 Uiso calc U . R 1.0 . .
H H35C -0.019703 0.713096 0.385178 0.061 Uiso calc U . R 1.0 . .
C C36 0.1668(8) 0.7138(7) 0.4004(6) 0.049(3) Uani d . . . 1.0 . .
H H36A 0.115925 0.670927 0.364954 0.073 Uiso calc U . R 1.0 . .
H H36B 0.221431 0.691242 0.421959 0.073 Uiso calc U . R 1.0 . .
H H36C 0.191896 0.765452 0.378293 0.073 Uiso calc U . R 1.0 . .
C C37 0.6488(3) 0.4857(3) 0.9521(2) 0.0202(19) Uani d . . G 1.0 . .
C C38 0.7239(4) 0.5279(3) 0.9229(2) 0.0211(19) Uani d . . G 1.0 . .
C C39 0.8219(4) 0.5339(3) 0.9564(3) 0.028(2) Uani d . . G 1.0 . .
H H39 0.873244 0.562647 0.93646 0.033 Uiso calc U . R 1.0 . .
C C40 0.8448(3) 0.4978(4) 1.0192(3) 0.026(2) Uani d . . G 1.0 . .
H H40 0.911737 0.501892 1.042143 0.031 Uiso calc U . R 1.0 . .
C C41 0.7697(4) 0.4557(3) 1.0484(2) 0.025(2) Uani d . . G 1.0 . .
H H41 0.785298 0.43101 1.091324 0.031 Uiso calc U . R 1.0 . .
C C42 0.6717(3) 0.4497(3) 1.0149(3) 0.0213(19) Uani d . . G 1.0 . .
H H42 0.620365 0.420882 1.03482 0.026 Uiso calc U . R 1.0 . .
C C43 0.7432(6) 0.5666(5) 0.8121(4) 0.0208(19) Uani d . . . 1.0 . .
H H43 0.800579 0.548137 0.82399 0.025 Uiso calc U . R 1.0 . .
C C44 0.7166(4) 0.5972(4) 0.74263(19) 0.0206(18) Uani d . . G 1.0 . .
C C45 0.6386(4) 0.6305(3) 0.7171(2) 0.0179(17) Uani d . . G 1.0 . .
C C46 0.6146(3) 0.6487(3) 0.6477(2) 0.0186(18) Uani d . . G 1.0 . .
C C47 0.6686(4) 0.6336(4) 0.60383(19) 0.0235(19) Uani d . . G 1.0 . .
H H47 0.652224 0.646048 0.556404 0.028 Uiso calc U . R 1.0 . .
C C48 0.7466(4) 0.6003(4) 0.6294(2) 0.025(2) Uani d . . G 1.0 . .
C C49 0.7706(4) 0.5822(4) 0.6988(3) 0.0240(19) Uani d . . G 1.0 . .
H H49 0.823913 0.559415 0.716211 0.029 Uiso calc U . R 1.0 . .
C C50 0.8064(7) 0.5867(7) 0.5788(5) 0.033(2) Uani d . . . 1.0 . .
C C51 0.7349(8) 0.5184(8) 0.5183(6) 0.054(3) Uani d . . . 1.0 . .
H H51A 0.680152 0.538904 0.493064 0.081 Uiso calc U . R 1.0 . .
H H51B 0.708339 0.465036 0.537921 0.081 Uiso calc U . R 1.0 . .
H H51C 0.771377 0.508258 0.486013 0.081 Uiso calc U . R 1.0 . .
C C52 0.8947(8) 0.5588(7) 0.6129(6) 0.044(3) Uani d . . . 1.0 . .
H H52A 0.929008 0.552118 0.578123 0.067 Uiso calc U . R 1.0 . .
H H52B 0.872947 0.50427 0.632267 0.067 Uiso calc U . R 1.0 . .
H H52C 0.939932 0.601837 0.650542 0.067 Uiso calc U . R 1.0 . .
C C53 0.8420(9) 0.6687(8) 0.5439(7) 0.061(4) Uani d . . . 1.0 . .
H H53A 0.878875 0.6585 0.511871 0.091 Uiso calc U . R 1.0 . .
H H53B 0.885307 0.714581 0.579883 0.091 Uiso calc U . R 1.0 . .
H H53C 0.784589 0.685206 0.517629 0.091 Uiso calc U . R 1.0 . .
C C54 0.5289(7) 0.6894(5) 0.6169(4) 0.0221(18) Uani d . . . 1.0 . .
C C55 0.5113(7) 0.6981(6) 0.5389(4) 0.029(2) Uani d . . . 1.0 . .
H H55A 0.486919 0.641364 0.513546 0.043 Uiso calc U . R 1.0 . .
H H55B 0.573687 0.730385 0.529692 0.043 Uiso calc U . R 1.0 . .
H H55C 0.462016 0.728298 0.523304 0.043 Uiso calc U . R 1.0 . .
C C56 0.5617(7) 0.7800(5) 0.6550(5) 0.032(2) Uani d . . . 1.0 . .
H H56A 0.618499 0.816406 0.641186 0.048 Uiso calc U . R 1.0 . .
H H56B 0.580779 0.776549 0.705691 0.048 Uiso calc U . R 1.0 . .
H H56C 0.506694 0.80438 0.642223 0.048 Uiso calc U . R 1.0 . .
C C57 0.4312(7) 0.6368(6) 0.6295(5) 0.029(2) Uani d . . . 1.0 . .
H H57A 0.379753 0.663896 0.610454 0.044 Uiso calc U . R 1.0 . .
H H57B 0.439996 0.633649 0.6799 0.044 Uiso calc U . R 1.0 . .
H H57C 0.411087 0.579118 0.606383 0.044 Uiso calc U . R 1.0 . .
C C58 0.4700(6) 0.4260(5) 0.9212(4) 0.0159(17) Uani d . . . 1.0 . .
H H58 0.47999 0.388425 0.956469 0.019 Uiso calc U . R 1.0 . .
C C59 0.3693(3) 0.4143(3) 0.8822(3) 0.0178(18) Uani d . . G 1.0 . .
C C60 0.3339(3) 0.4654(3) 0.8331(3) 0.0207(18) Uani d . . G 1.0 . .
C C61 0.2335(4) 0.4423(3) 0.7975(3) 0.0229(19) Uani d . . G 1.0 . .
C C62 0.1687(3) 0.3682(3) 0.8111(3) 0.023(2) Uani d . . G 1.0 . .
H H62 0.100113 0.352383 0.786759 0.028 Uiso calc U . R 1.0 . .
C C63 0.2041(4) 0.3171(3) 0.8602(3) 0.026(2) Uani d . . DG 1.0 . .
C C64 0.3044(4) 0.3401(3) 0.8957(3) 0.0228(19) Uani d . . G 1.0 . .
H H64 0.328668 0.305225 0.929305 0.027 Uiso calc U . R 1.0 . .
C C69 0.1913(6) 0.4953(5) 0.7387(5) 0.0228(19) Uani d . . . 1.0 . .
C C70 0.2165(8) 0.5896(6) 0.7625(5) 0.037(2) Uani d . . . 1.0 . .
H H70A 0.198199 0.620766 0.721878 0.055 Uiso calc U . R 1.0 . .
H H70B 0.287854 0.612939 0.78519 0.055 Uiso calc U . R 1.0 . .
H H70C 0.17966 0.595719 0.795751 0.055 Uiso calc U . R 1.0 . .
C C71 0.2333(7) 0.4852(7) 0.6768(5) 0.033(2) Uani d . . . 1.0 . .
H H71A 0.211205 0.520016 0.64001 0.05 Uiso calc U . R 1.0 . .
H H71B 0.209459 0.425163 0.658226 0.05 Uiso calc U . R 1.0 . .
H H71C 0.305959 0.503831 0.692945 0.05 Uiso calc U . R 1.0 . .
C C72 0.0784(7) 0.4616(6) 0.7115(5) 0.037(3) Uani d . . . 1.0 . .
H H72A 0.054831 0.497288 0.67597 0.056 Uiso calc U . R 1.0 . .
H H72B 0.049231 0.462914 0.750236 0.056 Uiso calc U . R 1.0 . .
H H72C 0.058734 0.402766 0.69066 0.056 Uiso calc U . R 1.0 . .
S S1 0.81755(18) 0.88878(15) 0.78710(13) 0.0296(5) Uani d . . . 1.0 . .
O O5 0.9074(5) 0.9628(4) 0.8193(3) 0.0337(16) Uani d . . . 1.0 . .
C C73 0.8527(7) 0.8257(6) 0.7308(5) 0.031(2) Uani d . . . 1.0 . .
H H73A 0.799017 0.772278 0.713708 0.046 Uiso calc U . R 1.0 . .
H H73B 0.91295 0.813031 0.756794 0.046 Uiso calc U . R 1.0 . .
H H73C 0.865475 0.857311 0.690964 0.046 Uiso calc U . R 1.0 . .
C C74 0.8041(8) 0.8162(7) 0.8527(5) 0.042(3) Uani d . . . 1.0 . .
H H74A 0.748289 0.764966 0.832768 0.063 Uiso calc U . R 1.0 . .
H H74B 0.791515 0.843475 0.891763 0.063 Uiso calc U . R 1.0 . .
H H74C 0.865065 0.80038 0.869558 0.063 Uiso calc U . R 1.0 . .
S S2 0.8742(2) 0.36743(18) 0.81104(16) 0.0424(7) Uani d . . D 1.0 . .
O O6 0.9067(6) 0.4629(4) 0.8172(5) 0.058(2) Uani d . . D 1.0 . .
C C75 0.7493(9) 0.3327(8) 0.7573(6) 0.066(4) Uani d . . D 1.0 . .
H H75A 0.748061 0.342721 0.708652 0.099 Uiso calc U . R 1.0 . .
H H75B 0.710837 0.364687 0.773183 0.099 Uiso calc U . R 1.0 . .
H H75C 0.720172 0.271741 0.760552 0.099 Uiso calc U . R 1.0 . .
C C76 0.8485(8) 0.3363(6) 0.8912(5) 0.041(3) Uani d . . D 1.0 . .
H H76A 0.819324 0.274277 0.887693 0.061 Uiso calc U . R 1.0 . .
H H76B 0.801748 0.363822 0.900681 0.061 Uiso calc U . R 1.0 . .
H H76C 0.910197 0.353793 0.929287 0.061 Uiso calc U . R 1.0 . .
S S3 0.4840(3) 0.9150(2) 0.80448(18) 0.0248(9) Uani d U P D 0.664(6) A 3
O O7 0.5272(7) 0.9443(5) 0.7446(4) 0.0195(18) Uani d U P D 0.664(6) A 3
C C77 0.5864(9) 0.9014(9) 0.8710(6) 0.028(3) Uani d U P D 0.664(6) A 3
H H77A 0.62129 0.870174 0.850204 0.041 Uiso calc U P R 0.664(6) A 3
H H77B 0.561913 0.869227 0.907165 0.041 Uiso calc U P R 0.664(6) A 3
H H77C 0.632154 0.957429 0.891918 0.041 Uiso calc U P R 0.664(6) A 3
C C78 0.4130(10) 0.8058(7) 0.7811(8) 0.026(3) Uani d U P D 0.664(6) A 3
H H78A 0.355764 0.792827 0.800224 0.039 Uiso calc U P R 0.664(6) A 3
H H78B 0.454283 0.769595 0.800224 0.039 Uiso calc U P R 0.664(6) A 3
H H78C 0.389765 0.794937 0.730058 0.039 Uiso calc U P R 0.664(6) A 3
S S3A 0.5394(5) 0.8894(4) 0.7909(3) 0.0222(16) Uani d U P D 0.336(6) A 4
O O7A 0.4983(12) 0.9561(9) 0.7536(8) 0.026(3) Uani d U P D 0.336(6) A 4
C C77A 0.550(2) 0.9149(14) 0.8810(7) 0.019(4) Uani d U P D 0.336(6) A 4
H H77D 0.607423 0.965134 0.899962 0.028 Uiso calc U P R 0.336(6) A 4
H H77E 0.558152 0.86649 0.907677 0.028 Uiso calc U P R 0.336(6) A 4
H H77F 0.489617 0.926929 0.884509 0.028 Uiso calc U P R 0.336(6) A 4
C C78A 0.4365(15) 0.7942(10) 0.7754(13) 0.021(5) Uani d U P D 0.336(6) A 4
H H78D 0.377171 0.80505 0.745703 0.032 Uiso calc U P R 0.336(6) A 4
H H78E 0.425015 0.77629 0.820035 0.032 Uiso calc U P R 0.336(6) A 4
H H78F 0.45108 0.748992 0.751813 0.032 Uiso calc U P R 0.336(6) A 4
S S4 0.5139(2) 0.39382(17) 0.72725(14) 0.0233(8) Uani d U P D 0.758(6) B 1
O O8 0.4851(6) 0.4704(4) 0.7460(4) 0.0240(18) Uani d U P D 0.758(6) B 1
C C79 0.5261(15) 0.4057(14) 0.6405(8) 0.033(3) Uani d U P D 0.758(6) B 1
H H79A 0.464511 0.411389 0.609562 0.05 Uiso calc U P R 0.758(6) B 1
H H79B 0.539296 0.355519 0.623498 0.05 Uiso calc U P R 0.758(6) B 1
H H79C 0.581167 0.45681 0.640852 0.05 Uiso calc U P R 0.758(6) B 1
C C80 0.4031(9) 0.3062(7) 0.7087(8) 0.030(3) Uani d U P D 0.758(6) B 1
H H80A 0.353307 0.317022 0.669151 0.045 Uiso calc U P R 0.758(6) B 1
H H80B 0.377775 0.299116 0.74987 0.045 Uiso calc U P R 0.758(6) B 1
H H80C 0.417274 0.254129 0.696917 0.045 Uiso calc U P R 0.758(6) B 1
S S4A 0.4518(8) 0.4258(6) 0.6936(4) 0.026(2) Uani d U P D 0.242(6) B 2
O O8A 0.5261(17) 0.4569(10) 0.7652(8) 0.025(4) Uani d U P D 0.242(6) B 2
C C79A 0.512(4) 0.400(4) 0.634(3) 0.030(6) Uani d U P D 0.242(6) B 2
H H79D 0.462364 0.376824 0.589037 0.044 Uiso calc U P R 0.242(6) B 2
H H79E 0.544363 0.357891 0.652469 0.044 Uiso calc U P R 0.242(6) B 2
H H79F 0.561037 0.451835 0.627167 0.044 Uiso calc U P R 0.242(6) B 2
C C80A 0.374(2) 0.3236(15) 0.700(2) 0.023(6) Uani d U P D 0.242(6) B 2
H H80D 0.385538 0.281053 0.671598 0.035 Uiso calc U P R 0.242(6) B 2
H H80E 0.304613 0.322514 0.683807 0.035 Uiso calc U P R 0.242(6) B 2
H H80F 0.388949 0.3105 0.749215 0.035 Uiso calc U P R 0.242(6) B 2
C C65 0.1342(15) 0.2305(10) 0.8756(12) 0.033(7) Uani d U P D 0.46(4) C 5
C C66 0.092(3) 0.1699(18) 0.8085(13) 0.046(6) Uani d U P D 0.46(4) C 5
H H66A 0.058333 0.197716 0.770522 0.069 Uiso calc U P R 0.46(4) C 5
H H66B 0.043794 0.117722 0.816187 0.069 Uiso calc U P R 0.46(4) C 5
H H66C 0.145534 0.155444 0.795848 0.069 Uiso calc U P R 0.46(4) C 5
C C67 0.047(2) 0.249(2) 0.893(2) 0.042(5) Uani d U P D 0.46(4) C 5
H H67A 0.016267 0.28049 0.856329 0.062 Uiso calc U P R 0.46(4) C 5
H H67B 0.070029 0.284273 0.937988 0.062 Uiso calc U P R 0.46(4) C 5
H H67C -0.002784 0.195772 0.89628 0.062 Uiso calc U P R 0.46(4) C 5
C C68 0.184(2) 0.185(2) 0.9347(16) 0.037(5) Uani d U P D 0.46(4) C 5
H H68A 0.133306 0.136108 0.944182 0.055 Uiso calc U P R 0.46(4) C 5
H H68B 0.215622 0.224847 0.977004 0.055 Uiso calc U P R 0.46(4) C 5
H H68C 0.233496 0.16561 0.920859 0.055 Uiso calc U P R 0.46(4) C 5
C C65A 0.1242(14) 0.2353(10) 0.8731(11) 0.038(5) Uani d U P D 0.54(4) C 6
C C66A 0.049(2) 0.1896(16) 0.8049(10) 0.046(6) Uani d U P D 0.54(4) C 6
H H66D 0.084244 0.179206 0.771819 0.069 Uiso calc U P R 0.54(4) C 6
H H66E 0.007417 0.225174 0.784744 0.069 Uiso calc U P R 0.54(4) C 6
H H66F 0.007207 0.135053 0.814413 0.069 Uiso calc U P R 0.54(4) C 6
C C67A 0.068(2) 0.2632(16) 0.9190(15) 0.038(5) Uani d U P D 0.54(4) C 6
H H67D 0.034967 0.303005 0.895082 0.057 Uiso calc U P R 0.54(4) C 6
H H67E 0.114832 0.291366 0.963611 0.057 Uiso calc U P R 0.54(4) C 6
H H67F 0.018371 0.213127 0.927838 0.057 Uiso calc U P R 0.54(4) C 6
C C68A 0.176(2) 0.1729(18) 0.9092(17) 0.046(5) Uani d U P D 0.54(4) C 6
H H68D 0.210182 0.154385 0.878513 0.069 Uiso calc U P R 0.54(4) C 6
H H68E 0.127149 0.123241 0.919069 0.069 Uiso calc U P R 0.54(4) C 6
H H68F 0.224913 0.201075 0.953088 0.069 Uiso calc U P R 0.54(4) C 6
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'
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 In1 O1 . . 110.0(2) ?
O2 In1 N2 . . 88.5(3) ?
O1 In1 N2 . . 159.2(3) ?
O2 In1 N1 . . 159.3(3) ?
O1 In1 N1 . . 84.7(2) ?
N2 In1 N1 . . 75.1(3) ?
O2 In1 O7A . . 77.0(4) ?
O1 In1 O7A . . 81.3(5) ?
N2 In1 O7A . . 94.1(5) ?
N1 In1 O7A . . 91.5(4) ?
O2 In1 O7 . . 86.2(3) ?
O1 In1 O7 . . 88.4(3) ?
N2 In1 O7 . . 83.1(2) ?
N1 In1 O7 . . 79.5(3) ?
O2 In1 Cl1 . . 94.07(19) ?
O1 In1 Cl1 . . 92.88(17) ?
N2 In1 Cl1 . . 95.42(16) ?
N1 In1 Cl1 . . 99.82(18) ?
O7A In1 Cl1 . . 166.8(4) ?
O7 In1 Cl1 . . 178.5(2) ?
O4 In2 O3 . . 112.8(2) ?
O4 In2 N4 . . 87.8(3) ?
O3 In2 N4 . . 156.7(2) ?
O4 In2 N3 . . 158.2(2) ?
O3 In2 N3 . . 83.4(2) ?
N4 In2 N3 . . 74.1(3) ?
O4 In2 O8 . . 76.9(3) ?
O3 In2 O8 . . 83.2(3) ?
N4 In2 O8 . . 91.3(3) ?
N3 In2 O8 . . 91.3(3) ?
O4 In2 O8A . . 90.2(6) ?
O3 In2 O8A . . 88.9(6) ?
N4 In2 O8A . . 79.8(6) ?
N3 In2 O8A . . 75.0(6) ?
O4 In2 Cl2 . . 94.5(2) ?
O3 In2 Cl2 . . 93.38(16) ?
N4 In2 Cl2 . . 95.92(18) ?
N3 In2 Cl2 . . 99.24(18) ?
O8 In2 Cl2 . . 168.5(2) ?
O8A In2 Cl2 . . 173.6(5) ?
C9 O1 In1 . . 126.7(4) ?
C24 O2 In1 . . 127.5(4) ?
C45 O3 In2 . . 123.8(4) ?
C60 O4 In2 . . 127.2(4) ?
C7 N1 C2 . . 122.2(6) ?
C7 N1 In1 . . 122.0(5) ?
C2 N1 In1 . . 113.5(4) ?
C22 N2 C1 . . 122.8(6) ?
C22 N2 In1 . . 122.6(6) ?
C1 N2 In1 . . 114.4(5) ?
C43 N3 C38 . . 121.2(7) ?
C43 N3 In2 . . 123.6(6) ?
C38 N3 In2 . . 113.4(4) ?
C58 N4 C37 . . 123.6(6) ?
C58 N4 In2 . . 122.3(6) ?
C37 N4 In2 . . 114.0(5) ?
C2 C1 C6 . . 120.0 ?
C2 C1 N2 . . 116.9(4) ?
C6 C1 N2 . . 123.1(4) ?
C3 C2 C1 . . 120.0 ?
C3 C2 N1 . . 122.6(4) ?
C1 C2 N1 . . 117.4(4) ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
N1 C7 C8 . . 127.4(7) ?
N1 C7 H7 . . 116.3 ?
C8 C7 H7 . . 116.3 ?
C9 C8 C13 . . 120.0 ?
C9 C8 C7 . . 126.6(5) ?
C13 C8 C7 . . 113.3(5) ?
O1 C9 C10 . . 118.4(4) ?
O1 C9 C8 . . 121.6(4) ?
C10 C9 C8 . . 120.0 ?
C11 C10 C9 . . 120.0 ?
C11 C10 C18 . . 118.6(5) ?
C9 C10 C18 . . 121.4(5) ?
C12 C11 C10 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0 ?
C11 C12 C14 . . 118.1(5) ?
C13 C12 C14 . . 121.8(5) ?
C12 C13 C8 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C8 C13 H13 . . 120.0 ?
C15 C14 C16 . . 107.8(8) ?
C15 C14 C17 . . 109.2(8) ?
C16 C14 C17 . . 108.7(9) ?
C15 C14 C12 . . 109.8(8) ?
C16 C14 C12 . . 112.5(7) ?
C17 C14 C12 . . 108.8(7) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C20 C18 C19 . . 106.8(7) ?
C20 C18 C21 . . 109.4(8) ?
C19 C18 C21 . . 107.6(8) ?
C20 C18 C10 . . 110.5(7) ?
C19 C18 C10 . . 111.9(7) ?
C21 C18 C10 . . 110.5(6) ?
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 ?
N2 C22 C23 . . 129.0(7) ?
N2 C22 H22 . . 115.5 ?
C23 C22 H22 . . 115.5 ?
C24 C23 C28 . . 120.0 ?
C24 C23 C22 . . 126.9(5) ?
C28 C23 C22 . . 112.9(5) ?
O2 C24 C23 . . 122.5(4) ?
O2 C24 C25 . . 117.1(4) ?
C23 C24 C25 . . 120.0 ?
C26 C25 C24 . . 120.0 ?
C26 C25 C29 . . 118.3(5) ?
C24 C25 C29 . . 121.7(5) ?
C25 C26 C27 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.0 ?
C26 C27 C33 . . 118.9(5) ?
C28 C27 C33 . . 121.1(5) ?
C27 C28 C23 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C23 C28 H28 . . 120.0 ?
C30 C29 C31 . . 110.5(9) ?
C30 C29 C32 . . 107.1(8) ?
C31 C29 C32 . . 106.2(8) ?
C30 C29 C25 . . 110.5(7) ?
C31 C29 C25 . . 109.9(7) ?
C32 C29 C25 . . 112.5(8) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C36 C33 C34 . . 110.2(9) ?
C36 C33 C35 . . 108.0(9) ?
C34 C33 C35 . . 108.3(8) ?
C36 C33 C27 . . 112.1(7) ?
C34 C33 C27 . . 107.9(8) ?
C35 C33 C27 . . 110.3(7) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C42 . . 120.0 ?
C38 C37 N4 . . 116.1(4) ?
C42 C37 N4 . . 123.9(4) ?
C37 C38 C39 . . 120.0 ?
C37 C38 N3 . . 116.9(4) ?
C39 C38 N3 . . 123.1(4) ?
C40 C39 C38 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C41 C40 C39 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C37 C42 H42 . . 120.0 ?
N3 C43 C44 . . 125.4(7) ?
N3 C43 H43 . . 117.3 ?
C44 C43 H43 . . 117.3 ?
C45 C44 C49 . . 120.0 ?
C45 C44 C43 . . 125.8(5) ?
C49 C44 C43 . . 113.9(5) ?
O3 C45 C44 . . 121.3(4) ?
O3 C45 C46 . . 118.6(4) ?
C44 C45 C46 . . 120.0 ?
C45 C46 C47 . . 120.0 ?
C45 C46 C54 . . 121.9(4) ?
C47 C46 C54 . . 118.1(4) ?
C46 C47 C48 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C49 C48 C47 . . 120.0 ?
C49 C48 C50 . . 121.9(5) ?
C47 C48 C50 . . 118.0(5) ?
C48 C49 C44 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
C44 C49 H49 . . 120.0 ?
C52 C50 C53 . . 108.2(9) ?
C52 C50 C48 . . 114.0(8) ?
C53 C50 C48 . . 110.9(8) ?
C52 C50 C51 . . 109.3(9) ?
C53 C50 C51 . . 106.1(9) ?
C48 C50 C51 . . 108.1(8) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C50 C53 H53A . . 109.5 ?
C50 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C50 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 C54 C57 . . 108.3(8) ?
C55 C54 C56 . . 108.0(6) ?
C57 C54 C56 . . 109.4(7) ?
C55 C54 C46 . . 112.7(6) ?
C57 C54 C46 . . 111.3(6) ?
C56 C54 C46 . . 107.0(7) ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C54 C57 H57A . . 109.5 ?
C54 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C54 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
N4 C58 C59 . . 127.6(7) ?
N4 C58 H58 . . 116.2 ?
C59 C58 H58 . . 116.2 ?
C60 C59 C64 . . 120.0 ?
C60 C59 C58 . . 127.6(5) ?
C64 C59 C58 . . 112.3(5) ?
O4 C60 C61 . . 117.4(4) ?
O4 C60 C59 . . 122.5(4) ?
C61 C60 C59 . . 120.0 ?
C60 C61 C62 . . 120.0 ?
C60 C61 C69 . . 121.7(4) ?
C62 C61 C69 . . 118.2(4) ?
C63 C62 C61 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C62 C63 C64 . . 120.0 ?
C62 C63 C65A . . 116.2(9) ?
C64 C63 C65A . . 123.8(9) ?
C62 C63 C65 . . 122.0(10) ?
C64 C63 C65 . . 118.0(9) ?
C63 C64 C59 . . 120.0 ?
C63 C64 H64 . . 120.0 ?
C59 C64 H64 . . 120.0 ?
C72 C69 C70 . . 106.3(8) ?
C72 C69 C71 . . 107.2(8) ?
C70 C69 C71 . . 110.4(8) ?
C72 C69 C61 . . 112.0(6) ?
C70 C69 C61 . . 113.6(7) ?
C71 C69 C61 . . 107.3(7) ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C69 C71 H71A . . 109.5 ?
C69 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C69 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C69 C72 H72A . . 109.5 ?
C69 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C69 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
O5 S1 C74 . . 106.9(5) ?
O5 S1 C73 . . 106.7(4) ?
C74 S1 C73 . . 97.9(5) ?
S1 C73 H73A . . 109.5 ?
S1 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
S1 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
S1 C74 H74A . . 109.5 ?
S1 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
S1 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
O6 S2 C76 . . 106.3(5) ?
O6 S2 C75 . . 106.9(6) ?
C76 S2 C75 . . 97.0(5) ?
S2 C75 H75A . . 109.5 ?
S2 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
S2 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
S2 C76 H76A . . 109.5 ?
S2 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
S2 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
O7 S3 C78 . . 106.3(6) ?
O7 S3 C77 . . 104.0(6) ?
C78 S3 C77 . . 98.9(6) ?
S3 O7 In1 . . 132.3(5) ?
S3 C77 H77A . . 109.5 ?
S3 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
S3 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
S3 C78 H78A . . 109.5 ?
S3 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
S3 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
O7A S3A C78A . . 105.6(9) ?
O7A S3A C77A . . 103.5(8) ?
C78A S3A C77A . . 97.9(9) ?
S3A O7A In1 . . 141.0(9) ?
S3A C77A H77D . . 109.5 ?
S3A C77A H77E . . 109.5 ?
H77D C77A H77E . . 109.5 ?
S3A C77A H77F . . 109.5 ?
H77D C77A H77F . . 109.5 ?
H77E C77A H77F . . 109.5 ?
S3A C78A H78D . . 109.5 ?
S3A C78A H78E . . 109.5 ?
H78D C78A H78E . . 109.5 ?
S3A C78A H78F . . 109.5 ?
H78D C78A H78F . . 109.5 ?
H78E C78A H78F . . 109.5 ?
O8 S4 C80 . . 105.6(5) ?
O8 S4 C79 . . 105.2(8) ?
C80 S4 C79 . . 99.2(7) ?
S4 O8 In2 . . 135.9(5) ?
S4 C79 H79A . . 109.5 ?
S4 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
S4 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
S4 C80 H80A . . 109.5 ?
S4 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
S4 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
O8A S4A C80A . . 107.4(14) ?
O8A S4A C79A . . 110.(2) ?
C80A S4A C79A . . 100.4(16) ?
S4A O8A In2 . . 126.6(10) ?
S4A C79A H79D . . 109.5 ?
S4A C79A H79E . . 109.5 ?
H79D C79A H79E . . 109.5 ?
S4A C79A H79F . . 109.5 ?
H79D C79A H79F . . 109.5 ?
H79E C79A H79F . . 109.5 ?
S4A C80A H80D . . 109.5 ?
S4A C80A H80E . . 109.5 ?
H80D C80A H80E . . 109.5 ?
S4A C80A H80F . . 109.5 ?
H80D C80A H80F . . 109.5 ?
H80E C80A H80F . . 109.5 ?
C68 C65 C66 . . 108.8(17) ?
C68 C65 C67 . . 109.1(16) ?
C66 C65 C67 . . 107.0(17) ?
C68 C65 C63 . . 115.2(18) ?
C66 C65 C63 . . 108.6(15) ?
C67 C65 C63 . . 107.8(18) ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C65 C67 H67A . . 109.5 ?
C65 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C65 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C65 C68 H68A . . 109.5 ?
C65 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C65 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C68A C65A C66A . . 108.2(15) ?
C68A C65A C67A . . 110.5(15) ?
C66A C65A C67A . . 108.2(16) ?
C68A C65A C63 . . 109.4(18) ?
C66A C65A C63 . . 112.1(15) ?
C67A C65A C63 . . 108.4(16) ?
C65A C66A H66D . . 109.5 ?
C65A C66A H66E . . 109.5 ?
H66D C66A H66E . . 109.5 ?
C65A C66A H66F . . 109.5 ?
H66D C66A H66F . . 109.5 ?
H66E C66A H66F . . 109.5 ?
C65A C67A H67D . . 109.5 ?
C65A C67A H67E . . 109.5 ?
H67D C67A H67E . . 109.5 ?
C65A C67A H67F . . 109.5 ?
H67D C67A H67F . . 109.5 ?
H67E C67A H67F . . 109.5 ?
C65A C68A H68D . . 109.5 ?
C65A C68A H68E . . 109.5 ?
H68D C68A H68E . . 109.5 ?
C65A C68A H68F . . 109.5 ?
H68D C68A H68F . . 109.5 ?
H68E C68A H68F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 O2 . 2.068(6) ?
In1 O1 . 2.073(6) ?
In1 N2 . 2.192(6) ?
In1 N1 . 2.225(7) ?
In1 O7A . 2.291(8) ?
In1 O7 . 2.309(6) ?
In1 Cl1 . 2.458(2) ?
In2 O4 . 2.067(6) ?
In2 O3 . 2.077(5) ?
In2 N4 . 2.201(6) ?
In2 N3 . 2.217(7) ?
In2 O8 . 2.288(6) ?
In2 O8A . 2.315(9) ?
In2 Cl2 . 2.435(2) ?
O1 C9 . 1.358(7) ?
O2 C24 . 1.379(7) ?
O3 C45 . 1.362(6) ?
O4 C60 . 1.354(7) ?
N1 C7 . 1.298(10) ?
N1 C2 . 1.421(7) ?
N2 C22 . 1.301(11) ?
N2 C1 . 1.435(8) ?
N3 C43 . 1.294(10) ?
N3 C38 . 1.420(7) ?
N4 C58 . 1.316(11) ?
N4 C37 . 1.431(8) ?
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C2 C3 . 1.39 ?
C3 C4 . 1.39 ?
C3 H3 . 0.95 ?
C4 C5 . 1.39 ?
C4 H4 . 0.95 ?
C5 C6 . 1.39 ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.442(9) ?
C7 H7 . 0.95 ?
C8 C9 . 1.39 ?
C8 C13 . 1.39 ?
C9 C10 . 1.39 ?
C10 C11 . 1.39 ?
C10 C18 . 1.554(10) ?
C11 C12 . 1.39 ?
C11 H11 . 0.95 ?
C12 C13 . 1.39 ?
C12 C14 . 1.562(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.529(14) ?
C14 C16 . 1.538(13) ?
C14 C17 . 1.546(14) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C20 . 1.534(12) ?
C18 C19 . 1.541(11) ?
C18 C21 . 1.545(14) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.432(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.39 ?
C23 C28 . 1.39 ?
C24 C25 . 1.39 ?
C25 C26 . 1.39 ?
C25 C29 . 1.577(10) ?
C26 C27 . 1.39 ?
C26 H26 . 0.95 ?
C27 C28 . 1.39 ?
C27 C33 . 1.577(10) ?
C28 H28 . 0.95 ?
C29 C30 . 1.527(13) ?
C29 C31 . 1.545(14) ?
C29 C32 . 1.564(13) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C36 . 1.527(13) ?
C33 C34 . 1.528(14) ?
C33 C35 . 1.568(14) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.39 ?
C37 C42 . 1.39 ?
C38 C39 . 1.39 ?
C39 C40 . 1.39 ?
C39 H39 . 0.95 ?
C40 C41 . 1.39 ?
C40 H40 . 0.95 ?
C41 C42 . 1.39 ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 C44 . 1.469(9) ?
C43 H43 . 0.95 ?
C44 C45 . 1.39 ?
C44 C49 . 1.39 ?
C45 C46 . 1.39 ?
C46 C47 . 1.39 ?
C46 C54 . 1.580(9) ?
C47 C48 . 1.39 ?
C47 H47 . 0.95 ?
C48 C49 . 1.39 ?
C48 C50 . 1.554(10) ?
C49 H49 . 0.95 ?
C50 C52 . 1.496(14) ?
C50 C53 . 1.540(14) ?
C50 C51 . 1.562(15) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 C55 . 1.519(11) ?
C54 C57 . 1.529(12) ?
C54 C56 . 1.552(12) ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.431(9) ?
C58 H58 . 0.95 ?
C59 C60 . 1.39 ?
C59 C64 . 1.39 ?
C60 C61 . 1.39 ?
C61 C62 . 1.39 ?
C61 C69 . 1.569(9) ?
C62 C63 . 1.39 ?
C62 H62 . 0.95 ?
C63 C64 . 1.39 ?
C63 C65A . 1.580(12) ?
C63 C65 . 1.581(12) ?
C64 H64 . 0.95 ?
C69 C72 . 1.527(13) ?
C69 C70 . 1.528(12) ?
C69 C71 . 1.546(12) ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
S1 O5 . 1.496(7) ?
S1 C74 . 1.786(10) ?
S1 C73 . 1.791(9) ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
S2 O6 . 1.497(7) ?
S2 C76 . 1.780(9) ?
S2 C75 . 1.783(12) ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
S3 O7 . 1.512(7) ?
S3 C78 . 1.782(11) ?
S3 C77 . 1.792(11) ?
C77 H77A . 0.98 ?
C77 H77B . 0.98 ?
C77 H77C . 0.98 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
S3A O7A . 1.510(9) ?
S3A C78A . 1.789(12) ?
S3A C77A . 1.795(12) ?
C77A H77D . 0.98 ?
C77A H77E . 0.98 ?
C77A H77F . 0.98 ?
C78A H78D . 0.98 ?
C78A H78E . 0.98 ?
C78A H78F . 0.98 ?
S4 O8 . 1.516(7) ?
S4 C80 . 1.780(10) ?
S4 C79 . 1.790(13) ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?
S4A O8A . 1.525(14) ?
S4A C80A . 1.764(16) ?
S4A C79A . 1.77(2) ?
C79A H79D . 0.98 ?
C79A H79E . 0.98 ?
C79A H79F . 0.98 ?
C80A H80D . 0.98 ?
C80A H80E . 0.98 ?
C80A H80F . 0.98 ?
C65 C68 . 1.531(19) ?
C65 C66 . 1.532(19) ?
C65 C67 . 1.532(19) ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C65A C68A . 1.527(19) ?
C65A C66A . 1.529(19) ?
C65A C67A . 1.531(19) ?
C66A H66D . 0.98 ?
C66A H66E . 0.98 ?
C66A H66F . 0.98 ?
C67A H67D . 0.98 ?
C67A H67E . 0.98 ?
C67A H67F . 0.98 ?
C68A H68D . 0.98 ?
C68A H68E . 0.98 ?
C68A H68F . 0.98 ?
