# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JOU_25_P61
_database_code_depnum_ccdc_archive 'CCDC 2103362'
loop_
_audit_author_name
_audit_author_address
'Yu-Hui Luo'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H64 In5 N5 O31'
_chemical_formula_weight         2249.53

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   37.5060(8)
_cell_length_b                   37.5060(8)
_cell_length_c                   16.9308(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20625.7(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      2.233
_cell_measurement_theta_max      25.243

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             6684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  w/scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            273224
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.627
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31574
_reflns_number_gt                29294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 12764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31574
_refine_ls_number_parameters     1076
_refine_ls_number_restraints     1305
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
In1 In 0.87929(2) 0.44174(2) -0.12374(4) 0.02909(9) Uani 1 1 d . . . . .
In2 In 0.91734(2) 0.39216(2) 0.00648(2) 0.02725(11) Uani 1 1 d . . . . .
In3 In 0.99989(2) 0.39861(2) 0.12525(4) 0.02901(9) Uani 1 1 d . . . . .
In4 In 1.08421(2) 0.47015(2) 0.24672(3) 0.02691(11) Uani 1 1 d . . . . .
In5 In 0.99378(2) 0.05737(2) 0.13012(4) 0.03254(11) Uani 1 1 d . . . . .
C1 C 0.8282(2) 0.3509(2) -0.0606(5) 0.0345(17) Uani 1 1 d . . . . .
C2 C 0.5697(2) 0.1256(3) -0.2749(5) 0.0382(19) Uani 1 1 d . . . . .
C3 C 0.6476(3) 0.0914(3) 0.2400(5) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.7886(2) 0.3121(3) -0.0497(5) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.7520(3) 0.3073(3) -0.0780(7) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.751959 0.328641 -0.105912 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7158(3) 0.2715(4) -0.0656(7) 0.071(4) Uani 1 1 d . . . . .
H6 H 0.691308 0.268824 -0.084440 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7153(3) 0.2390(3) -0.0249(6) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.7522(3) 0.2432(3) 0.0041(7) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.752847 0.221756 0.030561 0.077 Uiso 1 1 calc R U . . .
C9 C 0.7884(3) 0.2812(3) -0.0087(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.813092 0.285150 0.011894 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5978(3) 0.1458(3) -0.2070(5) 0.0414(19) Uani 1 1 d . . . . .
C11 C 0.5830(3) 0.1435(4) -0.1335(7) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.554706 0.129125 -0.124981 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6102(3) 0.1628(5) -0.0689(7) 0.091(5) Uani 1 1 d . . . . .
H12 H 0.599740 0.160285 -0.018122 0.109 Uiso 1 1 calc R U . . .
C13 C 0.6507(3) 0.1844(3) -0.0814(6) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.6680(3) 0.1843(4) -0.1580(7) 0.076(4) Uani 1 1 d . . . . .
H14 H 0.696232 0.196454 -0.165967 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6399(3) 0.1649(4) -0.2188(6) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.649734 0.164695 -0.269081 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6590(3) 0.1218(3) 0.1744(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.6721(4) 0.1622(3) 0.1868(6) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.675573 0.172434 0.238045 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6802(4) 0.1883(3) 0.1227(6) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.691519 0.216343 0.131970 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6725(4) 0.1751(3) 0.0507(6) 0.067(4) Uani 1 1 d . . . . .
C20 C 0.6585(5) 0.1345(4) 0.0370(7) 0.092(5) Uani 1 1 d . . . . .
H20 H 0.653465 0.124676 -0.014625 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6519(4) 0.1081(4) 0.0973(6) 0.073(4) Uani 1 1 d . . . . .
H21 H 0.642419 0.080460 0.086573 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9076(3) 0.3575(3) 0.1769(6) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.6549(2) 0.1721(3) 0.4833(5) 0.0379(19) Uani 1 1 d . . . . .
C24 C 0.8731(3) 0.4357(3) 0.6942(6) 0.0388(19) Uani 1 1 d . . . . .
C25 C 0.8791(2) 0.3465(3) 0.2433(5) 0.0396(19) Uani 1 1 d . . . . .
C26 C 0.8382(3) 0.3323(3) 0.2311(6) 0.054(3) Uani 1 1 d . . . . .
H26 H 0.828144 0.326480 0.179727 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8107(3) 0.3259(3) 0.2927(6) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.783372 0.318308 0.282677 0.070 Uiso 1 1 calc R U . . .
C28 C 0.8258(3) 0.3316(3) 0.3700(6) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.8674(3) 0.3451(4) 0.3834(6) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.877390 0.348751 0.434770 0.095 Uiso 1 1 calc R U . . .
C30 C 0.8931(3) 0.3529(4) 0.3214(6) 0.074(4) Uani 1 1 d . . . . .
H30 H 0.920905 0.362877 0.331105 0.089 Uiso 1 1 calc R U . . .
C31 C 0.6910(3) 0.2135(2) 0.4682(6) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.7237(3) 0.2150(3) 0.4249(7) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.721539 0.191114 0.403856 0.072 Uiso 1 1 calc R U . . .
C33 C 0.7594(3) 0.2528(3) 0.4137(7) 0.063(3) Uani 1 1 d . U . . .
H33 H 0.781363 0.253983 0.386018 0.076 Uiso 1 1 calc R U . . .
C34 C 0.7624(3) 0.2882(3) 0.4432(6) 0.055(3) Uani 1 1 d . . . . .
C35 C 0.7309(3) 0.2861(3) 0.4850(8) 0.072(4) Uani 1 1 d . . . . .
H35 H 0.733275 0.309971 0.506699 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6945(3) 0.2484(3) 0.4964(7) 0.064(3) Uani 1 1 d . . . . .
H36 H 0.672651 0.247719 0.523755 0.077 Uiso 1 1 calc R U . . .
C37 C 0.8535(3) 0.4066(3) 0.6268(6) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.8533(4) 0.4222(3) 0.5525(6) 0.066(3) Uani 1 1 d . . . . .
H38 H 0.864541 0.450371 0.544921 0.079 Uiso 1 1 calc R U . . .
C39 C 0.8362(4) 0.3951(3) 0.4902(5) 0.064(3) Uani 1 1 d . U . . .
H39 H 0.837546 0.405558 0.439807 0.077 Uiso 1 1 calc R U . . .
C40 C 0.8167(3) 0.3518(3) 0.5006(6) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.8163(4) 0.3379(3) 0.5751(7) 0.064(3) Uani 1 1 d . . . . .
H41 H 0.804687 0.309765 0.583242 0.077 Uiso 1 1 calc R U . . .
C42 C 0.8324(4) 0.3638(3) 0.6385(6) 0.062(3) Uani 1 1 d . . . . .
H42 H 0.829396 0.353026 0.689139 0.075 Uiso 1 1 calc R U . . .
C43 C 0.9569(3) 0.3360(3) -0.0161(6) 0.053(2) Uani 1 1 d . U . . .
C44 C 1.0009(3) 0.1045(3) -0.0302(6) 0.0564(19) Uani 1 1 d D U . . .
C45 C 0.8928(5) 0.1705(4) -0.5096(7) 0.092(3) Uani 1 1 d D U . . .
C46 C 0.9540(3) 0.3007(3) -0.0615(6) 0.0542(19) Uani 1 1 d . U . . .
C47 C 0.9826(4) 0.2874(3) -0.0483(7) 0.065(2) Uani 1 1 d . U . . .
H47 H 1.003769 0.300871 -0.011914 0.078 Uiso 1 1 calc R U . . .
C48 C 0.9785(4) 0.2544(3) -0.0898(6) 0.0626(19) Uani 1 1 d . U . . .
H48 H 0.996198 0.244467 -0.078000 0.075 Uiso 1 1 calc R U . . .
C49 C 0.9502(4) 0.2355(3) -0.1469(7) 0.0652(19) Uani 1 1 d . U . . .
C50 C 0.9218(4) 0.2477(3) -0.1587(7) 0.065(2) Uani 1 1 d . U . . .
H50 H 0.900681 0.233899 -0.195101 0.078 Uiso 1 1 calc R U . . .
C51 C 0.9244(4) 0.2804(4) -0.1166(6) 0.063(2) Uani 1 1 d . U . . .
H51 H 0.905254 0.288758 -0.126292 0.076 Uiso 1 1 calc R U . . .
C52 C 0.9858(3) 0.1285(3) -0.0720(6) 0.060(2) Uani 1 1 d D U . . .
C53 C 0.9989(4) 0.1433(3) -0.1487(6) 0.063(2) Uani 1 1 d . U . . .
H53 H 1.017080 0.137176 -0.174376 0.075 Uiso 1 1 calc R U . . .
C54 C 0.9853(4) 0.1668(4) -0.1868(6) 0.068(2) Uani 1 1 d . U . . .
H54 H 0.994585 0.176476 -0.237532 0.081 Uiso 1 1 calc R U . . .
C55 C 0.9584(4) 0.1760(3) -0.1504(6) 0.0629(18) Uani 1 1 d . U . . .
C56 C 0.9431(4) 0.1596(3) -0.0779(6) 0.068(2) Uani 1 1 d . U . . .
H56 H 0.923476 0.164303 -0.054377 0.082 Uiso 1 1 calc R U . . .
C57 C 0.9562(3) 0.1365(3) -0.0398(7) 0.068(2) Uani 1 1 d D U . . .
H57 H 0.945076 0.125529 0.009364 0.082 Uiso 1 1 calc R U . . .
C58 C 0.9058(3) 0.1783(2) -0.4252(3) 0.084(3) Uani 1 1 d DG U . . .
C59 C 0.9285(3) 0.21848(18) -0.3978(4) 0.085(3) Uani 1 1 d DG U . . .
H59 H 0.935135 0.240410 -0.431747 0.102 Uiso 1 1 calc R U . . .
C60 C 0.9414(2) 0.22593(17) -0.3195(4) 0.077(2) Uani 1 1 d G U . . .
H60 H 0.956581 0.252829 -0.301096 0.092 Uiso 1 1 calc R U . . .
C61 C 0.9315(3) 0.1932(2) -0.2687(3) 0.0664(18) Uani 1 1 d DG U . . .
C62 C 0.9087(3) 0.15294(18) -0.2962(4) 0.084(2) Uani 1 1 d G U . . .
H62 H 0.902116 0.131019 -0.262164 0.100 Uiso 1 1 calc R U . . .
C63 C 0.8959(3) 0.14550(17) -0.3744(4) 0.090(3) Uani 1 1 d DG U . . .
H63 H 0.880670 0.118599 -0.392816 0.108 Uiso 1 1 calc R U . . .
C64 C 1.0393(3) 0.3750(3) 0.2667(5) 0.0377(17) Uani 1 1 d . U . . .
C65 C 0.9750(3) 0.0902(3) 0.2899(5) 0.0502(17) Uani 1 1 d D U . . .
C66 C 1.0764(4) 0.2677(4) 0.7726(6) 0.095(3) Uani 1 1 d D U . . .
C67 C 1.0370(3) 0.3395(3) 0.3132(6) 0.0507(19) Uani 1 1 d . U . . .
C68 C 1.0029(3) 0.3007(3) 0.3089(6) 0.056(2) Uani 1 1 d . U . . .
H68 H 0.981864 0.295351 0.273555 0.068 Uiso 1 1 calc R U . . .
C69 C 1.0000(4) 0.2689(3) 0.3587(6) 0.064(2) Uani 1 1 d . U . . .
H69 H 0.975920 0.243460 0.358509 0.077 Uiso 1 1 calc R U . . .
C70 C 1.0303(3) 0.2743(3) 0.4050(6) 0.0565(18) Uani 1 1 d . U . . .
C71 C 1.0650(4) 0.3111(3) 0.4087(7) 0.066(2) Uani 1 1 d . U . . .
H71 H 1.086982 0.314638 0.439835 0.079 Uiso 1 1 calc R U . . .
C72 C 1.0676(3) 0.3452(3) 0.3633(6) 0.057(2) Uani 1 1 d . U . . .
H72 H 1.090588 0.371265 0.368715 0.068 Uiso 1 1 calc R U . . .
C73 C 0.9881(3) 0.1292(3) 0.3321(5) 0.0540(18) Uani 1 1 d D U . . .
C74 C 1.0173(4) 0.1666(3) 0.2994(6) 0.062(2) Uani 1 1 d . U . . .
H74 H 1.028967 0.167166 0.250578 0.075 Uiso 1 1 calc R U . . .
C75 C 1.0289(4) 0.2030(3) 0.3398(6) 0.064(2) Uani 1 1 d . U . . .
H75 H 1.047591 0.227742 0.316116 0.077 Uiso 1 1 calc R U . . .
C76 C 1.0139(4) 0.2040(3) 0.4130(6) 0.0579(18) Uani 1 1 d . U . . .
C77 C 0.9849(4) 0.1676(3) 0.4443(6) 0.062(2) Uani 1 1 d . U . . .
H77 H 0.972709 0.167409 0.492280 0.075 Uiso 1 1 calc R U . . .
C78 C 0.9729(4) 0.1300(3) 0.4053(5) 0.0570(19) Uani 1 1 d . U . . .
H78 H 0.954391 0.105341 0.429626 0.068 Uiso 1 1 calc R U . . .
C79 C 1.0629(2) 0.2602(2) 0.6894(3) 0.090(3) Uani 1 1 d DG U . . .
C80 C 1.0652(3) 0.2298(2) 0.6462(4) 0.087(3) Uani 1 1 d DG U . . .
H80 H 1.075226 0.214199 0.669756 0.104 Uiso 1 1 calc R U . . .
C81 C 1.0525(3) 0.2229(2) 0.5678(4) 0.075(2) Uani 1 1 d G U . . .
H81 H 1.054052 0.202649 0.538905 0.091 Uiso 1 1 calc R U . . .
C82 C 1.0376(2) 0.2463(2) 0.5326(3) 0.065(2) Uani 1 1 d G U . . .
C83 C 1.0353(3) 0.2766(2) 0.5758(4) 0.075(2) Uani 1 1 d G U . . .
H83 H 1.025262 0.292276 0.552293 0.090 Uiso 1 1 calc R U . . .
C84 C 1.0480(3) 0.2835(2) 0.6542(4) 0.086(3) Uani 1 1 d DG U . . .
H84 H 1.046436 0.303827 0.683144 0.104 Uiso 1 1 calc R U . . .
N1 N 0.6784(3) 0.2012(3) -0.0148(5) 0.066(3) Uani 1 1 d . U . . .
N2 N 0.7994(3) 0.3260(3) 0.4340(5) 0.065(3) Uani 1 1 d . U . . .
N3 N 0.9479(3) 0.2027(3) -0.1904(5) 0.069(3) Uani 1 1 d D U . . .
N4 N 1.0271(3) 0.2418(2) 0.4518(5) 0.061(2) Uani 1 1 d . U . . .
O1 O 0.8284(2) 0.3803(2) -0.0950(5) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.86009(19) 0.34958(19) -0.0393(5) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.5848(2) 0.1257(2) -0.3386(4) 0.0549(18) Uani 1 1 d . . . . .
O4 O 0.5312(2) 0.1092(3) -0.2602(4) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.6313(2) 0.05456(19) 0.2221(4) 0.0532(17) Uani 1 1 d . . . . .
O6 O 0.65414(19) 0.10527(19) 0.3109(3) 0.0427(14) Uani 1 1 d . . . . .
O7 O 0.89513(18) 0.3514(2) 0.1101(4) 0.0442(15) Uani 1 1 d . . . . .
O8 O 0.9464(2) 0.3719(3) 0.1964(4) 0.063(2) Uani 1 1 d . . . . .
O9 O 0.65808(18) 0.14203(19) 0.4633(4) 0.0484(15) Uani 1 1 d . . . . .
O10 O 0.6238(2) 0.17074(18) 0.5134(5) 0.0525(17) Uani 1 1 d . . . . .
O11 O 0.8861(3) 0.47233(18) 0.6816(4) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.8746(2) 0.4192(2) 0.7590(4) 0.0564(18) Uani 1 1 d . . . . .
O13 O 0.9769(2) 0.34622(19) 0.0470(4) 0.0435(14) Uani 1 1 d . U . . .
O14 O 0.9376(2) 0.35288(19) -0.0448(4) 0.0469(15) Uani 1 1 d . U . . .
O15 O 0.9933(2) 0.0988(2) 0.0431(4) 0.0565(17) Uani 1 1 d . U . . .
O16 O 1.0218(2) 0.0926(2) -0.0694(4) 0.0579(17) Uani 1 1 d . U . . .
O17 O 0.8674(5) 0.1342(5) -0.5255(8) 0.177(6) Uani 1 1 d D U . . .
H17A H 0.861487 0.135326 -0.573577 0.212 Uiso 1 1 d R U . . .
O18 O 0.9009(5) 0.1965(4) -0.5528(6) 0.144(5) Uani 1 1 d . U . . .
O19 O 1.0625(2) 0.40937(16) 0.2935(4) 0.0414(13) Uani 1 1 d . U . . .
O20 O 1.0194(2) 0.36596(19) 0.2029(4) 0.0481(16) Uani 1 1 d . U . . .
O21 O 0.9570(2) 0.05691(19) 0.3293(3) 0.0573(17) Uani 1 1 d . U . . .
O22 O 0.9820(2) 0.0928(2) 0.2148(4) 0.0561(16) Uani 1 1 d . U . . .
O23 O 1.0926(5) 0.2486(5) 0.7993(7) 0.181(7) Uani 1 1 d D U . . .
H23A H 1.098264 0.255582 0.847456 0.217 Uiso 1 1 d R U . . .
O24 O 1.0763(5) 0.2972(5) 0.8097(7) 0.163(6) Uani 1 1 d . U . . .
O25 O 0.92575(17) 0.42776(18) -0.0940(3) 0.0373(13) Uani 1 1 d . . . . .
H25 H 0.949311 0.437051 -0.124674 0.045 Uiso 1 1 d R U . . .
O26 O 0.97544(17) 0.42810(18) 0.0544(4) 0.0441(15) Uani 1 1 d . . . . .
H26A H 0.990122 0.456336 0.045399 0.053 Uiso 1 1 d R U . . .
O27 O 1.02691(17) 0.45145(19) 0.1982(3) 0.0392(14) Uani 1 1 d . . . . .
H27A H 1.013087 0.465816 0.207768 0.047 Uiso 1 1 d R U . . .
O28 O 1.07469(16) 0.49716(16) 0.3473(3) 0.0334(12) Uani 1 1 d . . . . .
H28 H 1.051035 0.482953 0.377789 0.040 Uiso 1 1 d R U . . .
O29 O 0.9846(2) 0.0131(2) 0.2155(5) 0.0431(11) Uani 1 1 d . . . . .
H29A H 1.000046 0.000022 0.215692 0.052 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O25 2.116(5) . ?
In1 O28 2.125(5) 4_764 ?
In1 O12 2.131(7) 1_554 ?
In1 O3 2.145(7) 2_655 ?
In1 O10 2.178(6) 2_654 ?
In1 O1 2.188(6) . ?
In2 O25 2.086(6) . ?
In2 O26 2.070(6) . ?
In2 O2 2.082(6) . ?
In2 O4 2.152(7) 2_655 ?
In2 O14 2.150(6) . ?
In2 O7 2.200(6) . ?
In3 O27 2.115(6) . ?
In3 O26 2.125(6) . ?
In3 O8 2.115(7) . ?
In3 O5 2.136(6) 5_664 ?
In3 O20 2.158(6) . ?
In3 O13 2.160(6) . ?
In4 O27 2.068(5) . ?
In4 O28 2.101(5) . ?
In4 O9 2.136(6) 5_664 ?
In4 O19 2.152(5) . ?
In4 O6 2.170(6) 5_664 ?
In4 O11 2.170(6) 4_764 ?
In5 O29 2.096(6) . ?
In5 O29 2.090(7) 5_664 ?
In5 O22 2.145(6) . ?
In5 O15 2.148(6) . ?
In5 O16 2.173(6) 6_545 ?
In5 O21 2.163(6) 5_664 ?
C1 O1 1.245(10) . ?
C1 O2 1.272(11) . ?
C1 C4 1.481(11) . ?
C2 O3 1.218(11) . ?
C2 O4 1.279(11) . ?
C2 C10 1.484(11) . ?
C3 O5 1.236(11) . ?
C3 O6 1.283(11) . ?
C3 C16 1.493(12) . ?
C4 C9 1.347(13) . ?
C4 C5 1.378(13) . ?
C5 C6 1.367(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(15) . ?
C7 N1 1.411(12) . ?
C8 C9 1.410(13) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.348(14) . ?
C10 C15 1.384(13) . ?
C11 C12 1.422(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.335(15) . ?
C12 H12 0.9300 . ?
C13 N1 1.448(12) . ?
C13 C14 1.450(17) . ?
C14 C15 1.390(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.378(13) . ?
C16 C17 1.358(14) . ?
C17 C18 1.389(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.293(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(17) . ?
C19 N1 1.422(12) . ?
C20 C21 1.356(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O7 1.201(12) . ?
C22 O8 1.314(11) . ?
C22 C25 1.463(12) . ?
C23 O9 1.238(11) . ?
C23 O10 1.253(11) . ?
C23 C31 1.485(11) . ?
C24 O11 1.224(10) . ?
C24 O12 1.275(12) . ?
C24 C37 1.494(12) . ?
C25 C26 1.364(13) . ?
C25 C30 1.399(14) . ?
C26 C27 1.403(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(15) . ?
C27 H27 0.9300 . ?
C28 N2 1.412(13) . ?
C28 C29 1.395(17) . ?
C29 C30 1.354(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.339(13) . ?
C31 C32 1.405(13) . ?
C32 C33 1.392(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.346(14) . ?
C34 N2 1.412(11) . ?
C35 C36 1.403(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.387(14) . ?
C37 C42 1.406(12) . ?
C38 C39 1.381(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.420(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.363(16) . ?
C40 N2 1.413(12) . ?
C41 C42 1.367(15) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O13 1.250(12) . ?
C43 O14 1.272(11) . ?
C43 C46 1.488(14) . ?
C44 O16 1.265(11) . ?
C44 O15 1.268(11) . ?
C44 C52 1.465(10) . ?
C45 O18 1.132(15) . ?
C45 O17 1.241(16) . ?
C45 C58 1.490(10) . ?
C46 C51 1.356(14) . ?
C46 C47 1.407(14) . ?
C47 C48 1.365(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.347(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(14) . ?
C49 N3 1.397(13) . ?
C50 C51 1.379(15) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.401(14) . ?
C52 C57 1.397(10) . ?
C53 C54 1.378(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.365(16) . ?
C55 N3 1.421(12) . ?
C56 C57 1.352(14) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 N3 1.429(8) . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O19 1.227(11) . ?
C64 O20 1.259(10) . ?
C64 C67 1.512(12) . ?
C65 O21 1.271(10) . ?
C65 O22 1.292(10) . ?
C65 C73 1.475(9) . ?
C66 O23 1.235(16) . ?
C66 O24 1.273(17) . ?
C66 C79 1.475(11) . ?
C67 C72 1.357(14) . ?
C67 C68 1.375(14) . ?
C68 C69 1.421(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.310(15) . ?
C69 H69 0.9300 . ?
C70 C71 1.343(15) . ?
C70 N4 1.407(12) . ?
C71 C72 1.453(13) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.369(13) . ?
C73 C74 1.391(14) . ?
C74 C75 1.389(14) . ?
C74 H74 0.9300 . ?
C75 C76 1.368(15) . ?
C75 H75 0.9300 . ?
C76 C77 1.360(15) . ?
C76 N4 1.408(12) . ?
C77 C78 1.412(13) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 N4 1.411(9) . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
O17 H17A 0.8500 . ?
O23 H23A 0.8500 . ?
O25 H25 0.9300 . ?
O26 H26A 0.9300 . ?
O27 H27A 0.9300 . ?
O28 H28 0.9300 . ?
O29 H29A 0.9300 . ?

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
O25 In1 O28 89.82(17) . 4_764 ?
O25 In1 O12 92.2(3) . 1_554 ?
O28 In1 O12 94.2(3) 4_764 1_554 ?
O25 In1 O3 93.5(3) . 2_655 ?
O28 In1 O3 92.0(3) 4_764 2_655 ?
O12 In1 O3 171.6(2) 1_554 2_655 ?
O25 In1 O10 177.2(2) . 2_654 ?
O28 In1 O10 93.0(2) 4_764 2_654 ?
O12 In1 O10 87.4(3) 1_554 2_654 ?
O3 In1 O10 86.6(3) 2_655 2_654 ?
O25 In1 O1 94.5(2) . . ?
O28 In1 O1 175.7(2) 4_764 . ?
O12 In1 O1 86.2(3) 1_554 . ?
O3 In1 O1 87.1(3) 2_655 . ?
O10 In1 O1 82.7(2) 2_654 . ?
O25 In2 O26 97.5(2) . . ?
O25 In2 O2 87.4(3) . . ?
O26 In2 O2 172.6(3) . . ?
O25 In2 O4 93.2(3) . 2_655 ?
O26 In2 O4 93.7(3) . 2_655 ?
O2 In2 O4 91.6(4) . 2_655 ?
O25 In2 O14 96.7(2) . . ?
O26 In2 O14 89.2(3) . . ?
O2 In2 O14 84.6(3) . . ?
O4 In2 O14 169.2(3) 2_655 . ?
O25 In2 O7 168.2(2) . . ?
O26 In2 O7 92.8(2) . . ?
O2 In2 O7 82.9(3) . . ?
O4 In2 O7 80.3(3) 2_655 . ?
O14 In2 O7 89.2(3) . . ?
O27 In3 O26 88.36(18) . . ?
O27 In3 O8 90.4(3) . . ?
O26 In3 O8 90.8(3) . . ?
O27 In3 O5 90.6(2) . 5_664 ?
O26 In3 O5 91.9(3) . 5_664 ?
O8 In3 O5 177.2(3) . 5_664 ?
O27 In3 O20 92.1(2) . . ?
O26 In3 O20 174.7(3) . . ?
O8 In3 O20 83.9(3) . . ?
O5 In3 O20 93.4(3) 5_664 . ?
O27 In3 O13 175.6(2) . . ?
O26 In3 O13 92.7(2) . . ?
O8 In3 O13 93.8(3) . . ?
O5 In3 O13 85.1(3) 5_664 . ?
O20 In3 O13 87.23(18) . . ?
O27 In4 O28 95.0(2) . . ?
O27 In4 O9 175.0(2) . 5_664 ?
O28 In4 O9 87.7(2) . 5_664 ?
O27 In4 O19 90.5(2) . . ?
O28 In4 O19 98.5(2) . . ?
O9 In4 O19 84.9(2) 5_664 . ?
O27 In4 O6 93.4(2) . 5_664 ?
O28 In4 O6 169.8(2) . 5_664 ?
O9 In4 O6 84.5(2) 5_664 5_664 ?
O19 In4 O6 87.3(2) . 5_664 ?
O27 In4 O11 93.7(3) . 4_764 ?
O28 In4 O11 93.4(2) . 4_764 ?
O9 In4 O11 90.4(3) 5_664 4_764 ?
O19 In4 O11 167.1(3) . 4_764 ?
O6 In4 O11 80.2(3) 5_664 4_764 ?
O29 In5 O29 90.43(18) . 5_664 ?
O29 In5 O22 91.5(2) . . ?
O29 In5 O22 172.8(3) 5_664 . ?
O29 In5 O15 171.3(3) . . ?
O29 In5 O15 93.1(3) 5_664 . ?
O22 In5 O15 86.0(2) . . ?
O29 In5 O16 89.9(3) . 6_545 ?
O29 In5 O16 94.8(3) 5_664 6_545 ?
O22 In5 O16 92.2(3) . 6_545 ?
O15 In5 O16 81.8(3) . 6_545 ?
O29 In5 O21 95.4(3) . 5_664 ?
O29 In5 O21 90.8(3) 5_664 5_664 ?
O22 In5 O21 82.1(3) . 5_664 ?
O15 In5 O21 92.5(3) . 5_664 ?
O16 In5 O21 172.3(3) 6_545 5_664 ?
O1 C1 O2 125.3(7) . . ?
O1 C1 C4 119.1(8) . . ?
O2 C1 C4 115.3(7) . . ?
O3 C2 O4 125.8(8) . . ?
O3 C2 C10 118.3(8) . . ?
O4 C2 C10 116.0(8) . . ?
O5 C3 O6 124.8(8) . . ?
O5 C3 C16 117.6(8) . . ?
O6 C3 C16 117.5(8) . . ?
C9 C4 C5 119.3(8) . . ?
C9 C4 C1 118.7(8) . . ?
C5 C4 C1 122.0(8) . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.6(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.6(9) . . ?
C8 C7 N1 119.2(9) . . ?
C6 C7 N1 121.1(9) . . ?
C7 C8 C9 117.1(9) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C4 C9 C8 122.6(9) . . ?
C4 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C15 119.5(9) . . ?
C11 C10 C2 121.2(8) . . ?
C15 C10 C2 119.2(9) . . ?
C10 C11 C12 120.7(9) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.7(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 N1 119.5(10) . . ?
C12 C13 C14 121.0(10) . . ?
N1 C13 C14 118.3(9) . . ?
C15 C14 C13 116.1(9) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C14 C15 C10 122.4(11) . . ?
C14 C15 H15 118.8 . . ?
C10 C15 H15 118.8 . . ?
C21 C16 C17 117.2(10) . . ?
C21 C16 C3 119.4(9) . . ?
C17 C16 C3 122.9(8) . . ?
C16 C17 C18 119.6(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 122.6(10) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 118.6(10) . . ?
C18 C19 N1 122.9(11) . . ?
C20 C19 N1 118.6(10) . . ?
C19 C20 C21 121.0(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.7(11) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O7 C22 O8 124.1(8) . . ?
O7 C22 C25 120.6(8) . . ?
O8 C22 C25 115.2(8) . . ?
O9 C23 O10 125.9(7) . . ?
O9 C23 C31 116.9(8) . . ?
O10 C23 C31 117.1(8) . . ?
O11 C24 O12 127.2(9) . . ?
O11 C24 C37 117.5(9) . . ?
O12 C24 C37 115.3(8) . . ?
C26 C25 C30 117.5(9) . . ?
C26 C25 C22 121.0(9) . . ?
C30 C25 C22 121.3(8) . . ?
C25 C26 C27 122.9(9) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 117.4(9) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C27 C28 N2 119.5(10) . . ?
C27 C28 C29 120.2(9) . . ?
N2 C28 C29 120.2(10) . . ?
C30 C29 C28 119.8(10) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 122.0(10) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C36 C31 C32 119.3(8) . . ?
C36 C31 C23 123.6(9) . . ?
C32 C31 C23 117.0(8) . . ?
C33 C32 C31 119.2(9) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.6(9) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.3(9) . . ?
C35 C34 N2 120.7(9) . . ?
C33 C34 N2 119.8(9) . . ?
C34 C35 C36 121.0(10) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.4(9) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C42 119.4(9) . . ?
C38 C37 C24 119.2(8) . . ?
C42 C37 C24 121.2(9) . . ?
C37 C38 C39 118.7(9) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 122.1(9) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 116.8(9) . . ?
C41 C40 N2 124.4(9) . . ?
C39 C40 N2 118.8(10) . . ?
C40 C41 C42 122.7(9) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C37 C42 C41 119.7(10) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O13 C43 O14 125.3(9) . . ?
O13 C43 C46 118.7(8) . . ?
O14 C43 C46 116.0(8) . . ?
O16 C44 O15 125.6(8) . . ?
O16 C44 C52 117.5(8) . . ?
O15 C44 C52 116.8(8) . . ?
O18 C45 O17 122.3(14) . . ?
O18 C45 C58 122.1(11) . . ?
O17 C45 C58 114.8(11) . . ?
C51 C46 C47 117.8(9) . . ?
C51 C46 C43 122.0(9) . . ?
C47 C46 C43 120.2(9) . . ?
C48 C47 C46 118.7(10) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C49 C48 C47 123.2(10) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C48 C49 C50 118.0(10) . . ?
C48 C49 N3 121.8(10) . . ?
C50 C49 N3 120.0(10) . . ?
C51 C50 C49 120.1(10) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 121.9(10) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C53 C52 C57 115.8(9) . . ?
C53 C52 C44 121.7(9) . . ?
C57 C52 C44 122.5(9) . . ?
C54 C53 C52 121.3(10) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.4(10) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.2(10) . . ?
C56 C55 N3 123.0(10) . . ?
C54 C55 N3 117.8(10) . . ?
C57 C56 C55 120.8(11) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 122.2(10) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C45 119.7(5) . . ?
C63 C58 C45 120.3(5) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 N3 117.4(6) . . ?
C62 C61 N3 122.5(6) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
O19 C64 O20 127.9(8) . . ?
O19 C64 C67 115.6(7) . . ?
O20 C64 C67 116.4(8) . . ?
O21 C65 O22 125.4(7) . . ?
O21 C65 C73 118.0(8) . . ?
O22 C65 C73 116.6(8) . . ?
O23 C66 O24 122.7(13) . . ?
O23 C66 C79 117.3(11) . . ?
O24 C66 C79 119.2(11) . . ?
C72 C67 C68 117.7(9) . . ?
C72 C67 C64 121.0(9) . . ?
C68 C67 C64 121.2(9) . . ?
C67 C68 C69 119.8(9) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 121.9(10) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 120.5(9) . . ?
C69 C70 N4 120.6(10) . . ?
C71 C70 N4 118.9(10) . . ?
C70 C71 C72 118.9(10) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C67 C72 C71 120.8(10) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C78 C73 C74 117.7(8) . . ?
C78 C73 C65 121.6(9) . . ?
C74 C73 C65 120.7(9) . . ?
C73 C74 C75 119.7(9) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C76 C75 C74 122.9(10) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C75 C76 C77 117.3(9) . . ?
C75 C76 N4 120.6(9) . . ?
C77 C76 N4 122.0(9) . . ?
C76 C77 C78 121.1(10) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 121.1(9) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C66 120.3(5) . . ?
C84 C79 C66 119.7(5) . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 N4 121.1(5) . . ?
C83 C82 N4 118.8(5) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C7 N1 C13 118.1(8) . . ?
C7 N1 C19 121.6(8) . . ?
C13 N1 C19 118.6(8) . . ?
C28 N2 C34 119.8(8) . . ?
C28 N2 C40 117.6(8) . . ?
C34 N2 C40 118.9(8) . . ?
C49 N3 C61 122.6(7) . . ?
C49 N3 C55 116.9(8) . . ?
C61 N3 C55 120.1(7) . . ?
C70 N4 C76 116.4(8) . . ?
C70 N4 C82 122.9(7) . . ?
C76 N4 C82 120.7(7) . . ?
C1 O1 In1 130.8(6) . . ?
C1 O2 In2 134.8(6) . . ?
C2 O3 In1 131.9(6) . 3_664 ?
C2 O4 In2 137.1(6) . 3_664 ?
C3 O5 In3 131.7(6) . 6_545 ?
C3 O6 In4 130.1(5) . 6_545 ?
C22 O7 In2 129.9(6) . . ?
C22 O8 In3 130.0(6) . . ?
C23 O9 In4 131.0(5) . 6_545 ?
C23 O10 In1 133.6(5) . 3_665 ?
C24 O11 In4 138.2(7) . 4_765 ?
C24 O12 In1 128.6(6) . 1_556 ?
C43 O13 In3 135.1(6) . . ?
C43 O14 In2 132.1(6) . . ?
C44 O15 In5 135.2(6) . . ?
C44 O16 In5 133.2(6) . 5_664 ?
C45 O17 H17A 103.2 . . ?
C64 O19 In4 132.2(5) . . ?
C64 O20 In3 133.9(6) . . ?
C65 O21 In5 131.6(5) . 6_545 ?
C65 O22 In5 135.0(5) . . ?
C66 O23 H23A 106.9 . . ?
In2 O25 In1 118.2(3) . . ?
In2 O25 H25 120.4 . . ?
In1 O25 H25 121.3 . . ?
In2 O26 In3 118.0(3) . . ?
In2 O26 H26A 120.5 . . ?
In3 O26 H26A 121.4 . . ?
In4 O27 In3 118.7(3) . . ?
In4 O27 H27A 121.4 . . ?
In3 O27 H27A 120.0 . . ?
In4 O28 In1 117.7(2) . 4_765 ?
In4 O28 H28 121.1 . . ?
In1 O28 H28 121.2 4_765 . ?
In5 O29 In5 120.1(2) . 6_545 ?
In5 O29 H29A 121.4 . . ?
In5 O29 H29A 118.3 6_545 . ?

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
O1 C1 C4 C9 -176.6(10) . . . . ?
O2 C1 C4 C9 9.5(15) . . . . ?
O1 C1 C4 C5 1.4(16) . . . . ?
O2 C1 C4 C5 -172.5(11) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
C1 C4 C5 C6 -178.6(12) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C5 C6 C7 N1 -177.1(13) . . . . ?
C6 C7 C8 C9 1.2(19) . . . . ?
N1 C7 C8 C9 178.9(12) . . . . ?
C5 C4 C9 C8 2.4(19) . . . . ?
C1 C4 C9 C8 -179.5(11) . . . . ?
C7 C8 C9 C4 -3(2) . . . . ?
O3 C2 C10 C11 -173.9(11) . . . . ?
O4 C2 C10 C11 5.6(15) . . . . ?
O3 C2 C10 C15 1.6(15) . . . . ?
O4 C2 C10 C15 -178.8(10) . . . . ?
C15 C10 C11 C12 4(2) . . . . ?
C2 C10 C11 C12 179.7(13) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 N1 -175.1(13) . . . . ?
C11 C12 C13 C14 -8(2) . . . . ?
C12 C13 C14 C15 8(2) . . . . ?
N1 C13 C14 C15 175.0(11) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C11 C10 C15 C14 -4(2) . . . . ?
C2 C10 C15 C14 -179.8(11) . . . . ?
O5 C3 C16 C21 -1.5(16) . . . . ?
O6 C3 C16 C21 -178.9(11) . . . . ?
O5 C3 C16 C17 171.1(11) . . . . ?
O6 C3 C16 C17 -6.3(15) . . . . ?
C21 C16 C17 C18 -4.1(19) . . . . ?
C3 C16 C17 C18 -176.8(11) . . . . ?
C16 C17 C18 C19 6(2) . . . . ?
C17 C18 C19 C20 -4(2) . . . . ?
C17 C18 C19 N1 176.1(13) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
N1 C19 C20 C21 -179.1(14) . . . . ?
C17 C16 C21 C20 1(2) . . . . ?
C3 C16 C21 C20 174.2(13) . . . . ?
C19 C20 C21 C16 0(3) . . . . ?
O7 C22 C25 C26 -5.5(15) . . . . ?
O8 C22 C25 C26 178.2(10) . . . . ?
O7 C22 C25 C30 179.1(12) . . . . ?
O8 C22 C25 C30 2.8(16) . . . . ?
C30 C25 C26 C27 3.3(18) . . . . ?
C22 C25 C26 C27 -172.3(10) . . . . ?
C25 C26 C27 C28 -5.2(18) . . . . ?
C26 C27 C28 N2 179.3(11) . . . . ?
C26 C27 C28 C29 3.3(18) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
N2 C28 C29 C30 -175.7(13) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
C22 C25 C30 C29 176.1(13) . . . . ?
O9 C23 C31 C36 -170.1(11) . . . . ?
O10 C23 C31 C36 11.5(16) . . . . ?
O9 C23 C31 C32 6.8(14) . . . . ?
O10 C23 C31 C32 -171.6(10) . . . . ?
C36 C31 C32 C33 1.4(19) . . . . ?
C23 C31 C32 C33 -175.6(11) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C32 C33 C34 N2 177.5(12) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
N2 C34 C35 C36 -178.1(13) . . . . ?
C32 C31 C36 C35 -2(2) . . . . ?
C23 C31 C36 C35 174.9(12) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
O11 C24 C37 C38 4.2(15) . . . . ?
O12 C24 C37 C38 -175.1(10) . . . . ?
O11 C24 C37 C42 -170.6(10) . . . . ?
O12 C24 C37 C42 10.1(14) . . . . ?
C42 C37 C38 C39 -7.0(19) . . . . ?
C24 C37 C38 C39 178.1(11) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C38 C39 C40 N2 179.2(13) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
N2 C40 C41 C42 -178.3(13) . . . . ?
C38 C37 C42 C41 8.0(18) . . . . ?
C24 C37 C42 C41 -177.2(11) . . . . ?
C40 C41 C42 C37 -6(2) . . . . ?
O13 C43 C46 C51 161.0(11) . . . . ?
O14 C43 C46 C51 -17.6(17) . . . . ?
O13 C43 C46 C47 -19.2(17) . . . . ?
O14 C43 C46 C47 162.2(11) . . . . ?
C51 C46 C47 C48 -1.5(18) . . . . ?
C43 C46 C47 C48 178.6(11) . . . . ?
C46 C47 C48 C49 4.7(19) . . . . ?
C47 C48 C49 C50 -6.2(19) . . . . ?
C47 C48 C49 N3 177.6(12) . . . . ?
C48 C49 C50 C51 4.6(19) . . . . ?
N3 C49 C50 C51 -179.1(12) . . . . ?
C49 C50 C51 C46 -1.7(19) . . . . ?
C47 C46 C51 C50 0.1(19) . . . . ?
C43 C46 C51 C50 180.0(12) . . . . ?
O16 C44 C52 C53 -9.6(16) . . . . ?
O15 C44 C52 C53 167.8(11) . . . . ?
O16 C44 C52 C57 167.3(11) . . . . ?
O15 C44 C52 C57 -15.4(17) . . . . ?
C57 C52 C53 C54 4.7(17) . . . . ?
C44 C52 C53 C54 -178.3(11) . . . . ?
C52 C53 C54 C55 -0.5(18) . . . . ?
C53 C54 C55 C56 -4.0(18) . . . . ?
C53 C54 C55 N3 175.6(10) . . . . ?
C54 C55 C56 C57 4.1(18) . . . . ?
N3 C55 C56 C57 -175.6(11) . . . . ?
C55 C56 C57 C52 0.4(19) . . . . ?
C53 C52 C57 C56 -4.7(18) . . . . ?
C44 C52 C57 C56 178.3(11) . . . . ?
O18 C45 C58 C59 0(2) . . . . ?
O17 C45 C58 C59 -169.2(13) . . . . ?
O18 C45 C58 C63 -178.6(16) . . . . ?
O17 C45 C58 C63 12(2) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C45 C58 C59 C60 -178.9(11) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C61 N3 175.9(8) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
N3 C61 C62 C63 -175.7(9) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C45 C58 C63 C62 178.9(11) . . . . ?
O19 C64 C67 C72 -21.2(14) . . . . ?
O20 C64 C67 C72 154.3(10) . . . . ?
O19 C64 C67 C68 155.6(10) . . . . ?
O20 C64 C67 C68 -28.9(14) . . . . ?
C72 C67 C68 C69 2.8(17) . . . . ?
C64 C67 C68 C69 -174.2(9) . . . . ?
C67 C68 C69 C70 -5.3(17) . . . . ?
C68 C69 C70 C71 2.3(18) . . . . ?
C68 C69 C70 N4 -177.9(10) . . . . ?
C69 C70 C71 C72 2.7(18) . . . . ?
N4 C70 C71 C72 -177.0(10) . . . . ?
C68 C67 C72 C71 2.1(17) . . . . ?
C64 C67 C72 C71 179.1(10) . . . . ?
C70 C71 C72 C67 -5.1(18) . . . . ?
O21 C65 C73 C78 -16.2(15) . . . . ?
O22 C65 C73 C78 161.9(10) . . . . ?
O21 C65 C73 C74 162.2(10) . . . . ?
O22 C65 C73 C74 -19.6(14) . . . . ?
C78 C73 C74 C75 -2.1(16) . . . . ?
C65 C73 C74 C75 179.4(10) . . . . ?
C73 C74 C75 C76 2.5(18) . . . . ?
C74 C75 C76 C77 -3.6(17) . . . . ?
C74 C75 C76 N4 179.3(10) . . . . ?
C75 C76 C77 C78 4.4(17) . . . . ?
N4 C76 C77 C78 -178.4(10) . . . . ?
C74 C73 C78 C77 3.1(16) . . . . ?
C65 C73 C78 C77 -178.4(10) . . . . ?
C76 C77 C78 C73 -4.4(17) . . . . ?
O23 C66 C79 C80 5.8(13) . . . . ?
O24 C66 C79 C80 175.9(13) . . . . ?
O23 C66 C79 C84 -174.2(12) . . . . ?
O24 C66 C79 C84 -4.0(13) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C66 C79 C80 C81 -179.9(4) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C82 N4 175.8(8) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
N4 C82 C83 C84 -175.9(8) . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C66 C79 C84 C83 179.9(4) . . . . ?
C8 C7 N1 C13 -135.1(12) . . . . ?
C6 C7 N1 C13 42.6(19) . . . . ?
C8 C7 N1 C19 29.7(19) . . . . ?
C6 C7 N1 C19 -152.7(13) . . . . ?
C12 C13 N1 C7 -147.2(14) . . . . ?
C14 C13 N1 C7 45.5(17) . . . . ?
C12 C13 N1 C19 48(2) . . . . ?
C14 C13 N1 C19 -119.7(13) . . . . ?
C18 C19 N1 C7 49(2) . . . . ?
C20 C19 N1 C7 -130.8(15) . . . . ?
C18 C19 N1 C13 -146.6(13) . . . . ?
C20 C19 N1 C13 34(2) . . . . ?
C27 C28 N2 C34 56.6(17) . . . . ?
C29 C28 N2 C34 -127.4(13) . . . . ?
C27 C28 N2 C40 -145.1(12) . . . . ?
C29 C28 N2 C40 30.9(18) . . . . ?
C35 C34 N2 C28 -157.5(13) . . . . ?
C33 C34 N2 C28 26.7(19) . . . . ?
C35 C34 N2 C40 44.5(19) . . . . ?
C33 C34 N2 C40 -131.3(13) . . . . ?
C41 C40 N2 C28 -121.1(14) . . . . ?
C39 C40 N2 C28 58.1(18) . . . . ?
C41 C40 N2 C34 37.3(19) . . . . ?
C39 C40 N2 C34 -143.4(12) . . . . ?
C48 C49 N3 C61 -153.6(11) . . . . ?
C50 C49 N3 C61 30.2(18) . . . . ?
C48 C49 N3 C55 33.0(18) . . . . ?
C50 C49 N3 C55 -143.1(12) . . . . ?
C60 C61 N3 C49 40.1(14) . . . . ?
C62 C61 N3 C49 -144.1(10) . . . . ?
C60 C61 N3 C55 -146.8(9) . . . . ?
C62 C61 N3 C55 29.0(14) . . . . ?
C56 C55 N3 C49 48.5(17) . . . . ?
C54 C55 N3 C49 -131.1(12) . . . . ?
C56 C55 N3 C61 -125.1(12) . . . . ?
C54 C55 N3 C61 55.3(16) . . . . ?
C69 C70 N4 C76 49.5(15) . . . . ?
C71 C70 N4 C76 -130.8(12) . . . . ?
C69 C70 N4 C82 -132.7(11) . . . . ?
C71 C70 N4 C82 47.0(16) . . . . ?
C75 C76 N4 C70 42.3(15) . . . . ?
C77 C76 N4 C70 -134.8(11) . . . . ?
C75 C76 N4 C82 -135.6(11) . . . . ?
C77 C76 N4 C82 47.4(16) . . . . ?
C81 C82 N4 C70 -149.6(9) . . . . ?
C83 C82 N4 C70 26.3(13) . . . . ?
C81 C82 N4 C76 28.1(13) . . . . ?
C83 C82 N4 C76 -156.1(8) . . . . ?
O2 C1 O1 In1 -6.2(16) . . . . ?
C4 C1 O1 In1 -179.5(7) . . . . ?
O1 C1 O2 In2 37.7(16) . . . . ?
C4 C1 O2 In2 -148.8(7) . . . . ?
O4 C2 O3 In1 24.7(16) . . . 3_664 ?
C10 C2 O3 In1 -155.8(7) . . . 3_664 ?
O3 C2 O4 In2 -10.2(18) . . . 3_664 ?
C10 C2 O4 In2 170.3(8) . . . 3_664 ?
O6 C3 O5 In3 8.4(15) . . . 6_545 ?
C16 C3 O5 In3 -168.8(7) . . . 6_545 ?
O5 C3 O6 In4 -44.9(13) . . . 6_545 ?
C16 C3 O6 In4 132.3(7) . . . 6_545 ?
O8 C22 O7 In2 -50.8(14) . . . . ?
C25 C22 O7 In2 133.3(8) . . . . ?
O7 C22 O8 In3 12.2(16) . . . . ?
C25 C22 O8 In3 -171.7(7) . . . . ?
O10 C23 O9 In4 35.7(14) . . . 6_545 ?
C31 C23 O9 In4 -142.5(7) . . . 6_545 ?
O9 C23 O10 In1 -1.6(15) . . . 3_665 ?
C31 C23 O10 In1 176.6(7) . . . 3_665 ?
O12 C24 O11 In4 -2.1(18) . . . 4_765 ?
C37 C24 O11 In4 178.6(7) . . . 4_765 ?
O11 C24 O12 In1 24.3(15) . . . 1_556 ?
C37 C24 O12 In1 -156.5(6) . . . 1_556 ?
O14 C43 O13 In3 -13.8(18) . . . . ?
C46 C43 O13 In3 167.7(7) . . . . ?
O13 C43 O14 In2 -17.3(17) . . . . ?
C46 C43 O14 In2 161.2(7) . . . . ?
O16 C44 O15 In5 -19.6(18) . . . . ?
C52 C44 O15 In5 163.4(7) . . . . ?
O15 C44 O16 In5 -5.9(17) . . . 5_664 ?
C52 C44 O16 In5 171.2(7) . . . 5_664 ?
O20 C64 O19 In4 -4.2(14) . . . . ?
C67 C64 O19 In4 170.7(6) . . . . ?
O19 C64 O20 In3 -20.4(15) . . . . ?
C67 C64 O20 In3 164.7(7) . . . . ?
O22 C65 O21 In5 7.1(15) . . . 6_545 ?
C73 C65 O21 In5 -175.0(7) . . . 6_545 ?
O21 C65 O22 In5 -31.2(16) . . . . ?
C73 C65 O22 In5 150.8(7) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.090




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JOU_25_P65
_database_code_depnum_ccdc_archive 'CCDC 2103363'
loop_
_audit_author_name
_audit_author_address
'Yu-Hui Luo'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H64 In5 N5 O31'
_chemical_formula_weight         2249.53

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'

_cell_length_a                   37.662(5)
_cell_length_b                   37.662(5)
_cell_length_c                   17.189(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21115(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.451
_cell_measurement_theta_max      25.283

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             6684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  w/scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115846
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             24522
_reflns_number_gt                20406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1984P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.061(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24522
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     2797
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

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
In1 In 0.91365(5) 0.52984(5) -0.02075(10) 0.0256(4) Uani 1 1 d . . . . .
In2 In 1.00043(5) 0.59827(5) 0.09883(13) 0.0275(4) Uani 1 1 d . . . . .
In3 In 1.08338(5) 0.60388(5) 0.21378(9) 0.0252(4) Uani 1 1 d . . . . .
In4 In 0.87591(5) 0.44200(5) -0.15285(13) 0.0266(4) Uani 1 1 d . . . . .
In5 In 1.01031(5) 0.94708(5) 0.09861(12) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.9595(10) 0.6249(10) -0.0382(18) 0.046(4) Uani 1 1 d . U . . .
C2 C 0.9453(14) 0.7306(11) -0.5364(15) 0.078(5) Uani 1 1 d D U . . .
C4 C 0.9626(6) 0.6617(5) -0.0765(11) 0.048(4) Uani 1 1 d G U . . .
C5 C 0.9309(5) 0.6573(5) -0.1244(12) 0.052(4) Uani 1 1 d G U . . .
H5 H 0.906990 0.632043 -0.128298 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9350(6) 0.6907(6) -0.1665(11) 0.058(4) Uani 1 1 d G U . . .
H6 H 0.913803 0.687695 -0.198624 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9708(6) 0.7284(5) -0.1607(12) 0.057(4) Uani 1 1 d G U . . .
C8 C 1.0025(5) 0.7329(5) -0.1128(12) 0.054(4) Uani 1 1 d G U . . .
H8 H 1.026384 0.758139 -0.108883 0.065 Uiso 1 1 calc R U . . .
C9 C 0.9984(5) 0.6995(6) -0.0706(11) 0.052(4) Uani 1 1 d G U . . .
H9 H 1.019572 0.702488 -0.038556 0.062 Uiso 1 1 calc R U . . .
C3 C 1.0277(10) 0.9165(9) -0.0591(18) 0.047(4) Uani 1 1 d . U . . .
C10 C 0.9517(9) 0.7381(7) -0.4524(9) 0.077(5) Uani 1 1 d DG U . . .
C11 C 0.9489(9) 0.7702(7) -0.4185(10) 0.074(5) Uani 1 1 d DG U . . .
H11 H 0.941115 0.785728 -0.448371 0.089 Uiso 1 1 calc R U . . .
C12 C 0.9578(9) 0.7790(7) -0.3400(11) 0.069(4) Uani 1 1 d G U . . .
H12 H 0.955964 0.800421 -0.317342 0.083 Uiso 1 1 calc R U . . .
C13 C 0.9695(8) 0.7557(7) -0.2954(8) 0.064(4) Uani 1 1 d DG U . . .
C14 C 0.9723(8) 0.7237(7) -0.3293(11) 0.068(4) Uani 1 1 d G U . . .
H14 H 0.980056 0.708153 -0.299389 0.082 Uiso 1 1 calc R U . . .
C15 C 0.9634(9) 0.7149(6) -0.4078(11) 0.077(5) Uani 1 1 d DG U . . .
H15 H 0.965208 0.693459 -0.430418 0.092 Uiso 1 1 calc R U . . .
C16 C 1.0153(12) 0.8756(10) -0.1016(19) 0.054(4) Uani 1 1 d . U . . .
C17 C 0.9867(11) 0.8388(10) -0.065(2) 0.054(4) Uani 1 1 d . U . . .
H17 H 0.976325 0.839375 -0.016350 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9736(12) 0.7998(11) -0.1038(19) 0.058(4) Uani 1 1 d . U . . .
H18 H 0.953126 0.775487 -0.082238 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9926(12) 0.7996(11) -0.176(2) 0.059(4) Uani 1 1 d . U . . .
C20 C 1.0199(12) 0.8369(11) -0.210(2) 0.059(4) Uani 1 1 d . U . . .
H20 H 1.032819 0.837734 -0.257047 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0273(11) 0.8720(11) -0.1747(19) 0.055(4) Uani 1 1 d . U . . .
H21 H 1.041932 0.896101 -0.202945 0.066 Uiso 1 1 calc R U . . .
C22 C 1.0461(10) 0.6615(10) 0.2379(18) 0.047(4) Uani 1 1 d . U . . .
C23 C 1.0028(10) 0.8972(10) 0.2538(18) 0.049(4) Uani 1 1 d . U . . .
C24 C 1.1086(13) 0.8369(12) 0.718(2) 0.068(5) Uani 1 1 d . U . . .
C25 C 1.0495(11) 0.6972(10) 0.2803(18) 0.053(4) Uani 1 1 d . U . . .
C26 C 1.0269(11) 0.7173(11) 0.2551(19) 0.055(4) Uani 1 1 d . U . . .
H26 H 1.006331 0.705141 0.217831 0.066 Uiso 1 1 calc R U . . .
C27 C 1.0358(11) 0.7526(10) 0.2857(18) 0.054(4) Uani 1 1 d . U . . .
H27 H 1.025853 0.767836 0.260975 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0604(12) 0.7698(11) 0.3565(19) 0.057(4) Uani 1 1 d . U . . .
C29 C 1.0870(12) 0.7519(11) 0.3741(19) 0.057(4) Uani 1 1 d . U . . .
H29 H 1.106097 0.762612 0.414119 0.068 Uiso 1 1 calc R U . . .
C30 C 1.0830(11) 0.7182(10) 0.3290(17) 0.052(4) Uani 1 1 d . U . . .
H30 H 1.102721 0.710313 0.332437 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0961(8) 0.8267(7) 0.6340(8) 0.064(5) Uani 1 1 d G U . . .
C32 C 1.0721(8) 0.7866(6) 0.6077(10) 0.066(5) Uani 1 1 d G U . . .
H32 H 1.061777 0.764972 0.642951 0.079 Uiso 1 1 calc R U . . .
C33 C 1.0637(8) 0.7789(5) 0.5288(11) 0.064(4) Uani 1 1 d G U . . .
H33 H 1.047622 0.752100 0.511294 0.077 Uiso 1 1 calc R U . . .
C34 C 1.0792(8) 0.8112(7) 0.4762(8) 0.060(4) Uani 1 1 d G U . . .
C35 C 1.1031(8) 0.8513(6) 0.5024(10) 0.063(4) Uani 1 1 d G U . . .
H35 H 1.113501 0.872927 0.467221 0.076 Uiso 1 1 calc R U . . .
C36 C 1.1116(8) 0.8590(5) 0.5813(12) 0.068(5) Uani 1 1 d G U . . .
H36 H 1.127655 0.885800 0.598879 0.082 Uiso 1 1 calc R U . . .
C37 C 1.0235(11) 0.8750(10) 0.2912(18) 0.049(4) Uani 1 1 d . U . . .
C38 C 1.0500(11) 0.8677(10) 0.2559(19) 0.054(4) Uani 1 1 d . U . . .
H38 H 1.057773 0.876555 0.205058 0.065 Uiso 1 1 calc R U . . .
C39 C 1.0667(12) 0.8467(11) 0.2940(19) 0.058(4) Uani 1 1 d . U . . .
H39 H 1.089064 0.846521 0.271488 0.069 Uiso 1 1 calc R U . . .
C40 C 1.0521(12) 0.8266(11) 0.3616(19) 0.057(4) Uani 1 1 d . U . . .
C41 C 1.0209(12) 0.8324(11) 0.394(2) 0.055(4) Uani 1 1 d . U . . .
H41 H 1.007863 0.817665 0.438314 0.066 Uiso 1 1 calc R U . . .
C42 C 1.0085(11) 0.8575(10) 0.3645(18) 0.052(4) Uani 1 1 d . U . . .
H42 H 0.990659 0.863111 0.392089 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8250(8) 0.4822(10) -0.0891(18) 0.045(4) Uani 1 1 d D U . . .
C44 C 0.6362(10) 0.5456(11) 0.2051(18) 0.047(4) Uani 1 1 d . U . . .
C45 C 0.5647(10) 0.4375(11) -0.3051(18) 0.048(4) Uani 1 1 d . U . . .
C46 C 0.7851(4) 0.4793(6) -0.0749(12) 0.046(4) Uani 1 1 d DG U . . .
C47 C 0.7816(5) 0.5070(6) -0.0264(12) 0.049(4) Uani 1 1 d G U . . .
H47 H 0.804671 0.527344 -0.001139 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7437(6) 0.5041(6) -0.0157(11) 0.050(4) Uani 1 1 d G U . . .
H48 H 0.741389 0.522621 0.016740 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7093(4) 0.4736(7) -0.0534(12) 0.049(3) Uani 1 1 d G U . . .
C50 C 0.7128(5) 0.4460(6) -0.1019(12) 0.051(4) Uani 1 1 d G U . . .
H50 H 0.689719 0.425595 -0.127157 0.061 Uiso 1 1 calc R U . . .
C51 C 0.7507(6) 0.4488(6) -0.1126(11) 0.048(4) Uani 1 1 d G U . . .
H51 H 0.753000 0.430317 -0.145037 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6463(10) 0.5267(11) 0.1445(18) 0.048(4) Uani 1 1 d . U . . .
C53 C 0.6385(10) 0.5344(11) 0.0734(17) 0.049(4) Uani 1 1 d . U . . .
H53 H 0.626444 0.550607 0.066595 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6483(10) 0.5183(11) 0.0076(17) 0.049(4) Uani 1 1 d . U . . .
H54 H 0.644009 0.524703 -0.042548 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6647(10) 0.4924(11) 0.0201(18) 0.048(3) Uani 1 1 d . U . . .
C56 C 0.6711(10) 0.4827(11) 0.0949(18) 0.049(4) Uani 1 1 d . U . . .
H56 H 0.680261 0.464316 0.104571 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6625(10) 0.5031(11) 0.1557(19) 0.050(4) Uani 1 1 d . U . . .
H57 H 0.668722 0.499519 0.206447 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5939(10) 0.4467(11) -0.2371(18) 0.050(4) Uani 1 1 d . U . . .
C59 C 0.6357(10) 0.4682(11) -0.2476(19) 0.050(4) Uani 1 1 d . U . . .
H59 H 0.646849 0.475056 -0.297355 0.060 Uiso 1 1 calc R U . . .
C60 C 0.6609(11) 0.4793(11) -0.1830(18) 0.051(4) Uani 1 1 d . U . . .
H60 H 0.688576 0.498755 -0.187794 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6456(10) 0.4619(11) -0.1118(18) 0.050(3) Uani 1 1 d . U . . .
C62 C 0.6020(10) 0.4349(11) -0.1039(17) 0.051(4) Uani 1 1 d . U . . .
H62 H 0.590670 0.422427 -0.056534 0.061 Uiso 1 1 calc R U . . .
C63 C 0.5777(11) 0.4281(11) -0.1679(17) 0.051(4) Uani 1 1 d . U . . .
H63 H 0.549553 0.410404 -0.163894 0.062 Uiso 1 1 calc R U . . .
C64 C 0.9091(9) 0.5533(10) 0.1546(17) 0.042(3) Uani 1 1 d . U . . .
C65 C 0.8737(10) 0.4482(11) 0.6613(19) 0.049(4) Uani 1 1 d . U . . .
C66 C 0.6476(8) 0.4732(11) 0.4455(19) 0.046(4) Uani 1 1 d D U . . .
C67 C 0.8773(9) 0.5349(10) 0.2198(17) 0.044(4) Uani 1 1 d . U . . .
C68 C 0.8935(10) 0.5465(10) 0.2963(17) 0.047(4) Uani 1 1 d . U . . .
H68 H 0.921259 0.564275 0.304795 0.056 Uiso 1 1 calc R U . . .
C69 C 0.8656(10) 0.5299(11) 0.3586(17) 0.048(3) Uani 1 1 d . U . . .
H69 H 0.873030 0.540067 0.408919 0.057 Uiso 1 1 calc R U . . .
C70 C 0.8292(10) 0.4998(11) 0.3428(18) 0.048(3) Uani 1 1 d . U . . .
C71 C 0.8124(10) 0.4938(10) 0.2719(18) 0.045(3) Uani 1 1 d . U . . .
H71 H 0.784137 0.478231 0.265024 0.054 Uiso 1 1 calc R U . . .
C72 C 0.8389(9) 0.5118(10) 0.2080(19) 0.045(4) Uani 1 1 d . U . . .
H72 H 0.828508 0.506858 0.157654 0.054 Uiso 1 1 calc R U . . .
C73 C 0.6871(8) 0.4734(10) 0.4359(18) 0.043(3) Uani 1 1 d D U . . .
C74 C 0.7183(9) 0.5049(10) 0.3970(17) 0.044(4) Uani 1 1 d . U . . .
H74 H 0.713631 0.525356 0.378464 0.053 Uiso 1 1 calc R U . . .
C75 C 0.7548(9) 0.5091(10) 0.3828(18) 0.046(3) Uani 1 1 d . U . . .
H75 H 0.774964 0.530566 0.353715 0.055 Uiso 1 1 calc R U . . .
C76 C 0.7602(9) 0.4765(11) 0.4179(18) 0.046(3) Uani 1 1 d . U . . .
C77 C 0.7306(9) 0.4449(11) 0.4507(17) 0.047(4) Uani 1 1 d . U . . .
H77 H 0.733558 0.422686 0.465159 0.056 Uiso 1 1 calc R U . . .
C78 C 0.6930(10) 0.4445(11) 0.4646(18) 0.049(4) Uani 1 1 d . U . . .
H78 H 0.672532 0.423615 0.494153 0.059 Uiso 1 1 calc R U . . .
C79 C 0.8529(10) 0.4547(11) 0.6032(19) 0.049(4) Uani 1 1 d . U . . .
C80 C 0.8339(9) 0.4742(11) 0.6095(19) 0.046(4) Uani 1 1 d . U . . .
H80 H 0.831780 0.482271 0.659588 0.055 Uiso 1 1 calc R U . . .
C81 C 0.8153(10) 0.4852(11) 0.5503(18) 0.047(3) Uani 1 1 d . U . . .
H81 H 0.801198 0.499200 0.559277 0.056 Uiso 1 1 calc R U . . .
C82 C 0.8205(10) 0.4727(11) 0.4759(18) 0.048(3) Uani 1 1 d . U . . .
C83 C 0.8401(9) 0.4548(10) 0.4666(18) 0.048(4) Uani 1 1 d . U . . .
H83 H 0.842753 0.448574 0.415253 0.057 Uiso 1 1 calc R U . . .
C84 C 0.8593(10) 0.4422(11) 0.5230(18) 0.049(4) Uani 1 1 d . U . . .
H84 H 0.873488 0.428405 0.512370 0.059 Uiso 1 1 calc R U . . .
N1 N 0.9785(8) 0.7618(8) -0.2116(11) 0.046(6) Uani 1 1 d D U . . .
N2 N 1.0656(10) 0.8036(9) 0.3929(17) 0.065(8) Uani 1 1 d . U . . .
N3 N 0.6728(8) 0.4726(10) -0.0447(16) 0.053(7) Uani 1 1 d . U . . .
N4 N 0.8005(10) 0.4803(11) 0.409(2) 0.070(9) Uani 1 1 d . U . . .
O1 O 0.9801(7) 0.6322(7) 0.0294(12) 0.049(3) Uani 1 1 d . U . . .
O2 O 0.9355(6) 0.5900(6) -0.0630(12) 0.042(3) Uani 1 1 d . U . . .
O3 O 0.9456(11) 0.7024(10) -0.5675(18) 0.103(8) Uani 1 1 d . U . . .
O4 O 0.9304(10) 0.7500(9) -0.5680(17) 0.098(8) Uani 1 1 d D U . . .
H4A H 0.928785 0.743539 -0.615702 0.117 Uiso 1 1 d R U . . .
O5 O 1.0226(6) 0.9116(6) 0.0119(11) 0.044(3) Uani 1 1 d . U . . .
O6 O 1.0428(7) 0.9476(6) -0.0960(12) 0.048(3) Uani 1 1 d . U . . .
O7 O 1.0647(6) 0.6440(6) 0.2625(12) 0.045(3) Uani 1 1 d . U . . .
O8 O 1.0253(7) 0.6516(7) 0.1747(12) 0.048(3) Uani 1 1 d . U . . .
O9 O 1.0131(7) 0.9037(7) 0.1790(12) 0.051(3) Uani 1 1 d . U . . .
O10 O 0.9813(7) 0.9079(7) 0.2914(11) 0.047(3) Uani 1 1 d . U . . .
O11 O 1.1310(9) 0.8741(9) 0.7324(14) 0.080(6) Uani 1 1 d . U . . .
O12 O 1.0918(10) 0.8055(9) 0.7638(15) 0.084(6) Uani 1 1 d . U . . .
H12A H 1.099310 0.814905 0.809539 0.101 Uiso 1 1 d R U . . .
O13 O 0.8563(6) 0.5145(6) -0.0682(12) 0.043(3) Uani 1 1 d . U . . .
O14 O 0.8287(6) 0.4549(6) -0.1204(12) 0.041(3) Uani 1 1 d . U . . .
O15 O 0.6416(6) 0.5383(7) 0.2745(12) 0.044(3) Uani 1 1 d . U . . .
O16 O 0.6232(7) 0.5695(7) 0.1897(12) 0.050(4) Uani 1 1 d . U . . .
O17 O 0.5274(6) 0.4136(7) -0.2988(12) 0.052(4) Uani 1 1 d . U . . .
O18 O 0.5813(7) 0.4523(8) -0.3743(12) 0.052(4) Uani 1 1 d . U . . .
O19 O 0.9471(6) 0.5745(7) 0.1675(12) 0.047(3) Uani 1 1 d . U . . .
O20 O 0.8943(6) 0.5477(7) 0.0805(11) 0.047(3) Uani 1 1 d . U . . .
O21 O 0.8934(6) 0.4301(7) 0.6514(12) 0.048(3) Uani 1 1 d . U . . .
O22 O 0.8705(6) 0.4594(7) 0.7282(13) 0.051(4) Uani 1 1 d . U . . .
O23 O 0.6165(6) 0.4442(7) 0.4919(12) 0.045(3) Uani 1 1 d . U . . .
O24 O 0.6454(6) 0.5029(6) 0.4134(11) 0.042(3) Uani 1 1 d . U . . .
O25 O 0.9220(6) 0.5031(6) -0.1280(11) 0.043(3) Uani 1 1 d . U . . .
H25 H 0.944418 0.517934 -0.160520 0.051 Uiso 1 1 d R U . . .
O26 O 0.9714(6) 0.5472(6) 0.0215(10) 0.038(3) Uani 1 1 d . U . . .
H26A H 0.984268 0.532491 0.008054 0.045 Uiso 1 1 d R U . . .
O27 O 1.0245(6) 0.5682(6) 0.1692(11) 0.038(3) Uani 1 1 d . U . . .
H27A H 1.009089 0.540267 0.179733 0.046 Uiso 1 1 d R U . . .
O28 O 0.9229(5) 0.4299(6) -0.1859(11) 0.036(4) Uani 1 1 d . U . . .
H28A H 0.940543 0.437100 -0.149745 0.044 Uiso 1 1 d R U . . .
O29 O 0.9912(7) 0.9737(6) 0.1867(13) 0.048(4) Uani 1 1 d . U . . .
H29A H 1.009046 0.994905 0.209664 0.057 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O26 2.065(18) . ?
In1 O13 2.101(19) . ?
In1 O17 2.09(2) 5_665 ?
In1 O2 2.117(19) . ?
In1 O20 2.12(2) . ?
In1 O25 2.20(2) . ?
In2 O19 2.10(2) . ?
In2 O27 2.144(18) . ?
In2 O26 2.13(2) . ?
In2 O1 2.15(2) . ?
In2 O16 2.17(2) 2_654 ?
In2 O8 2.17(2) . ?
In3 O28 2.08(2) 4_765 ?
In3 O27 2.080(19) . ?
In3 O24 2.063(17) 2_654 ?
In3 O7 2.132(19) . ?
In3 O21 2.164(19) 4_764 ?
In3 O15 2.20(2) 2_654 ?
In4 O23 2.072(19) 5_664 ?
In4 O18 2.08(2) 5_665 ?
In4 O28 2.115(17) . ?
In4 O25 2.12(2) . ?
In4 O22 2.19(2) 1_554 ?
In4 O14 2.137(19) . ?
In5 O29 2.05(2) 2_654 ?
In5 O10 2.108(19) 2_654 ?
In5 O29 2.13(2) . ?
In5 O6 2.140(19) 6_565 ?
In5 O9 2.18(2) . ?
In5 O5 2.201(19) . ?
C1 O2 1.24(4) . ?
C1 O1 1.35(4) . ?
C1 C4 1.48(3) . ?
C2 O3 1.20(4) . ?
C2 O4 1.25(2) . ?
C2 C10 1.47(2) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 N1 1.44(3) . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C3 O6 1.20(4) . ?
C3 O5 1.23(4) . ?
C3 C16 1.55(4) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 N1 1.47(2) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.36(5) . ?
C16 C17 1.41(5) . ?
C17 C18 1.45(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.43(5) . ?
C18 H18 0.9300 . ?
C19 N1 1.39(4) . ?
C19 C20 1.39(5) . ?
C20 C21 1.35(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O8 1.28(4) . ?
C22 O7 1.25(4) . ?
C22 C25 1.48(4) . ?
C23 O10 1.25(4) . ?
C23 O9 1.33(4) . ?
C23 C37 1.54(4) . ?
C24 O12 1.30(5) . ?
C24 O11 1.25(4) . ?
C24 C31 1.50(4) . ?
C25 C30 1.38(5) . ?
C25 C26 1.46(5) . ?
C26 C27 1.31(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.47(5) . ?
C27 H27 0.9300 . ?
C28 N2 1.34(4) . ?
C28 C29 1.49(5) . ?
C29 C30 1.43(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 N2 1.50(3) . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.31(5) . ?
C37 C42 1.40(4) . ?
C38 C39 1.40(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.35(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.41(5) . ?
C40 N2 1.32(4) . ?
C41 C42 1.34(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O14 1.23(4) . ?
C43 O13 1.25(4) . ?
C43 C46 1.47(2) . ?
C44 O16 1.25(4) . ?
C44 O15 1.26(4) . ?
C44 C52 1.42(4) . ?
C45 O17 1.24(4) . ?
C45 O18 1.33(4) . ?
C45 C58 1.52(4) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 N3 1.36(3) . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.32(5) . ?
C52 C53 1.32(4) . ?
C53 C54 1.42(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.41(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.39(4) . ?
C55 N3 1.46(4) . ?
C56 C57 1.43(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.36(4) . ?
C58 C59 1.38(5) . ?
C59 C60 1.38(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.37(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.44(5) . ?
C61 N3 1.46(4) . ?
C62 C63 1.37(4) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O19 1.26(4) . ?
C64 O20 1.36(4) . ?
C64 C67 1.53(4) . ?
C65 O22 1.25(4) . ?
C65 O21 1.24(4) . ?
C65 C79 1.37(4) . ?
C66 O24 1.28(4) . ?
C66 O23 1.38(4) . ?
C66 C73 1.49(2) . ?
C67 C72 1.28(4) . ?
C67 C68 1.42(4) . ?
C68 C69 1.41(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.30(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.34(4) . ?
C70 N4 1.49(5) . ?
C71 C72 1.41(4) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.31(4) . ?
C73 C74 1.36(4) . ?
C74 C75 1.32(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.47(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.29(4) . ?
C76 N4 1.46(4) . ?
C77 C78 1.43(4) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.26(4) . ?
C79 C84 1.52(5) . ?
C80 C81 1.41(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.41(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.24(4) . ?
C82 N4 1.48(4) . ?
C83 C84 1.42(4) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
O4 H4A 0.8500 . ?
O12 H12A 0.8500 . ?
O25 H25 0.9300 . ?
O26 H26A 0.9301 . ?
O27 H27A 0.9300 . ?
O28 H28A 0.8493 . ?
O29 H29A 0.8408 . ?

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
O26 In1 O13 177.0(8) . . ?
O26 In1 O17 93.8(8) . 5_665 ?
O13 In1 O17 89.0(8) . 5_665 ?
O26 In1 O2 89.9(8) . . ?
O13 In1 O2 87.5(8) . . ?
O17 In1 O2 170.2(8) 5_665 . ?
O26 In1 O20 94.9(7) . . ?
O13 In1 O20 86.4(8) . . ?
O17 In1 O20 83.3(8) 5_665 . ?
O2 In1 O20 87.3(8) . . ?
O26 In1 O25 94.0(7) . . ?
O13 In1 O25 85.0(7) . . ?
O17 In1 O25 91.1(8) 5_665 . ?
O2 In1 O25 97.8(8) . . ?
O20 In1 O25 169.8(8) . . ?
O19 In2 O27 91.4(7) . . ?
O19 In2 O26 91.0(8) . . ?
O27 In2 O26 92.1(7) . . ?
O19 In2 O1 91.0(8) . . ?
O27 In2 O1 176.2(8) . . ?
O26 In2 O1 90.9(8) . . ?
O19 In2 O16 177.0(9) . 2_654 ?
O27 In2 O16 91.3(8) . 2_654 ?
O26 In2 O16 87.8(7) . 2_654 ?
O1 In2 O16 86.3(9) . 2_654 ?
O19 In2 O8 86.2(8) . . ?
O27 In2 O8 92.8(8) . . ?
O26 In2 O8 174.4(7) . . ?
O1 In2 O8 84.4(7) . . ?
O16 In2 O8 94.7(8) 2_654 . ?
O28 In3 O27 98.7(8) 4_765 . ?
O28 In3 O24 89.2(7) 4_765 2_654 ?
O27 In3 O24 171.9(8) . 2_654 ?
O28 In3 O7 97.5(7) 4_765 . ?
O27 In3 O7 88.9(8) . . ?
O24 In3 O7 88.2(8) 2_654 . ?
O28 In3 O21 90.3(7) 4_765 4_764 ?
O27 In3 O21 92.9(8) . 4_764 ?
O24 In3 O21 88.9(8) 2_654 4_764 ?
O7 In3 O21 171.7(8) . 4_764 ?
O28 In3 O15 167.8(7) 4_765 2_654 ?
O27 In3 O15 91.2(7) . 2_654 ?
O24 In3 O15 81.2(7) 2_654 2_654 ?
O7 In3 O15 89.7(8) . 2_654 ?
O21 In3 O15 82.2(8) 4_764 2_654 ?
O23 In4 O18 82.7(8) 5_664 5_665 ?
O23 In4 O28 96.0(8) 5_664 . ?
O18 In4 O28 93.7(8) 5_665 . ?
O23 In4 O25 175.9(8) 5_664 . ?
O18 In4 O25 97.1(8) 5_665 . ?
O28 In4 O25 88.2(7) . . ?
O23 In4 O22 89.2(8) 5_664 1_554 ?
O18 In4 O22 170.8(8) 5_665 1_554 ?
O28 In4 O22 91.5(7) . 1_554 ?
O25 In4 O22 90.7(8) . 1_554 ?
O23 In4 O14 84.4(8) 5_664 . ?
O18 In4 O14 86.9(9) 5_665 . ?
O28 In4 O14 179.3(8) . . ?
O25 In4 O14 91.4(8) . . ?
O22 In4 O14 87.9(8) 1_554 . ?
O29 In5 O10 89.6(8) 2_654 2_654 ?
O29 In5 O29 91.4(8) 2_654 . ?
O10 In5 O29 95.9(8) 2_654 . ?
O29 In5 O6 96.0(8) 2_654 6_565 ?
O10 In5 O6 171.7(9) 2_654 6_565 ?
O29 In5 O6 90.2(9) . 6_565 ?
O29 In5 O9 170.8(8) 2_654 . ?
O10 In5 O9 82.1(9) 2_654 . ?
O29 In5 O9 93.3(7) . . ?
O6 In5 O9 91.9(8) 6_565 . ?
O29 In5 O5 93.7(8) 2_654 . ?
O10 In5 O5 90.0(8) 2_654 . ?
O29 In5 O5 172.2(8) . . ?
O6 In5 O5 83.5(8) 6_565 . ?
O9 In5 O5 82.5(7) . . ?
O2 C1 O1 123(3) . . ?
O2 C1 C4 121(3) . . ?
O1 C1 C4 115(3) . . ?
O3 C2 O4 122(3) . . ?
O3 C2 C10 123(2) . . ?
O4 C2 C10 113(2) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1 119.2(17) . . ?
C9 C4 C1 120.5(17) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 N1 118.0(17) . . ?
C6 C7 N1 121.3(16) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O6 C3 O5 129(3) . . ?
O6 C3 C16 119(3) . . ?
O5 C3 C16 112(3) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C2 120.2(6) . . ?
C15 C10 C2 119.6(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N1 124.3(17) . . ?
C14 C13 N1 115.7(17) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 116(3) . . ?
C21 C16 C3 126(3) . . ?
C17 C16 C3 118(3) . . ?
C16 C17 C18 120(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 N1 117(3) . . ?
C18 C19 C20 119(3) . . ?
N1 C19 C20 124(3) . . ?
C21 C20 C19 118(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C16 C21 C20 127(3) . . ?
C16 C21 H21 116.6 . . ?
C20 C21 H21 116.6 . . ?
O8 C22 O7 124(3) . . ?
O8 C22 C25 116(3) . . ?
O7 C22 C25 120(3) . . ?
O10 C23 O9 128(3) . . ?
O10 C23 C37 123(3) . . ?
O9 C23 C37 109(3) . . ?
O12 C24 O11 130(3) . . ?
O12 C24 C31 114(3) . . ?
O11 C24 C31 116(3) . . ?
C30 C25 C26 119(3) . . ?
C30 C25 C22 117(3) . . ?
C26 C25 C22 121(3) . . ?
C27 C26 C25 119(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 124(3) . . ?
C26 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
N2 C28 C29 121(3) . . ?
N2 C28 C27 124(3) . . ?
C29 C28 C27 113(3) . . ?
C30 C29 C28 120(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C25 C30 C29 120(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C24 123(2) . . ?
C36 C31 C24 117(2) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 N2 119.5(18) . . ?
C33 C34 N2 120.0(18) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 119(3) . . ?
C38 C37 C23 125(3) . . ?
C42 C37 C23 116(3) . . ?
C37 C38 C39 121(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 123(4) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C41 C40 C39 113(3) . . ?
C41 C40 N2 125(3) . . ?
C39 C40 N2 122(4) . . ?
C40 C41 C42 125(3) . . ?
C40 C41 H41 117.5 . . ?
C42 C41 H41 117.5 . . ?
C41 C42 C37 118(3) . . ?
C41 C42 H42 121.1 . . ?
C37 C42 H42 121.1 . . ?
O14 C43 O13 120(2) . . ?
O14 C43 C46 123(3) . . ?
O13 C43 C46 117(3) . . ?
O16 C44 O15 121(3) . . ?
O16 C44 C52 120(3) . . ?
O15 C44 C52 118(3) . . ?
O17 C45 O18 120(3) . . ?
O17 C45 C58 122(3) . . ?
O18 C45 C58 117(3) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C43 121.3(18) . . ?
C51 C46 C43 118.7(18) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
N3 C49 C48 118.9(18) . . ?
N3 C49 C50 121.0(18) . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C57 C52 C53 121(3) . . ?
C57 C52 C44 124(3) . . ?
C53 C52 C44 115(3) . . ?
C52 C53 C54 121(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 118(3) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 121(3) . . ?
C56 C55 N3 118(3) . . ?
C54 C55 N3 121(3) . . ?
C55 C56 C57 115(3) . . ?
C55 C56 H56 122.6 . . ?
C57 C56 H56 122.6 . . ?
C52 C57 C56 124(3) . . ?
C52 C57 H57 117.9 . . ?
C56 C57 H57 117.9 . . ?
C63 C58 C59 120(3) . . ?
C63 C58 C45 118(3) . . ?
C59 C58 C45 121(3) . . ?
C60 C59 C58 119(3) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C59 C60 C61 121(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 119(3) . . ?
C60 C61 N3 120(3) . . ?
C62 C61 N3 121(3) . . ?
C63 C62 C61 118(3) . . ?
C63 C62 H62 120.8 . . ?
C61 C62 H62 120.8 . . ?
C58 C63 C62 121(3) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
O19 C64 O20 121(3) . . ?
O19 C64 C67 123(3) . . ?
O20 C64 C67 117(2) . . ?
O22 C65 O21 120(3) . . ?
O22 C65 C79 117(3) . . ?
O21 C65 C79 123(3) . . ?
O24 C66 O23 123(2) . . ?
O24 C66 C73 116(3) . . ?
O23 C66 C73 121(3) . . ?
C72 C67 C68 121(3) . . ?
C72 C67 C64 124(3) . . ?
C68 C67 C64 115(3) . . ?
C69 C68 C67 117(3) . . ?
C69 C68 H68 121.4 . . ?
C67 C68 H68 121.4 . . ?
C70 C69 C68 117(3) . . ?
C70 C69 H69 121.5 . . ?
C68 C69 H69 121.5 . . ?
C69 C70 C71 123(3) . . ?
C69 C70 N4 117(3) . . ?
C71 C70 N4 117(3) . . ?
C70 C71 C72 118(3) . . ?
C70 C71 H71 121.1 . . ?
C72 C71 H71 121.1 . . ?
C67 C72 C71 120(3) . . ?
C67 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C78 C73 C74 118(2) . . ?
C78 C73 C66 122(3) . . ?
C74 C73 C66 119(3) . . ?
C75 C74 C73 126(3) . . ?
C75 C74 H74 116.9 . . ?
C73 C74 H74 116.9 . . ?
C74 C75 C76 113(3) . . ?
C74 C75 H75 123.5 . . ?
C76 C75 H75 123.5 . . ?
C77 C76 C75 122(3) . . ?
C77 C76 N4 121(3) . . ?
C75 C76 N4 117(3) . . ?
C76 C77 C78 119(3) . . ?
C76 C77 H77 120.7 . . ?
C78 C77 H77 120.7 . . ?
C73 C78 C77 121(3) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C65 126(3) . . ?
C80 C79 C84 119(3) . . ?
C65 C79 C84 114(3) . . ?
C79 C80 C81 128(3) . . ?
C79 C80 H80 115.9 . . ?
C81 C80 H80 115.9 . . ?
C82 C81 C80 113(3) . . ?
C82 C81 H81 123.7 . . ?
C80 C81 H81 123.7 . . ?
C83 C82 C81 121(3) . . ?
C83 C82 N4 121(3) . . ?
C81 C82 N4 118(3) . . ?
C82 C83 C84 129(3) . . ?
C82 C83 H83 115.3 . . ?
C84 C83 H83 115.3 . . ?
C79 C84 C83 109(3) . . ?
C79 C84 H84 125.4 . . ?
C83 C84 H84 125.4 . . ?
C19 N1 C13 122(2) . . ?
C19 N1 C7 116(2) . . ?
C13 N1 C7 122(2) . . ?
C28 N2 C40 121(3) . . ?
C28 N2 C34 120(3) . . ?
C40 N2 C34 118(3) . . ?
C49 N3 C55 122(2) . . ?
C49 N3 C61 119(2) . . ?
C55 N3 C61 116(2) . . ?
C70 N4 C82 112(3) . . ?
C70 N4 C76 126(3) . . ?
C82 N4 C76 121(3) . . ?
C1 O1 In2 134.4(19) . . ?
C1 O2 In1 135(2) . . ?
C2 O4 H4A 103.8 . . ?
C3 O5 In5 130.0(18) . . ?
C3 O6 In5 134(2) . 2_654 ?
C22 O7 In3 135(2) . . ?
C22 O8 In2 134(2) . . ?
C23 O9 In5 129.2(19) . . ?
C23 O10 In5 135.9(18) . 6_565 ?
C24 O12 H12A 106.1 . . ?
C43 O13 In1 135.8(18) . . ?
C43 O14 In4 139.3(19) . . ?
C44 O15 In3 134.4(19) . 6_565 ?
C44 O16 In2 130(2) . 6_565 ?
C45 O17 In1 147(2) . 3_654 ?
C45 O18 In4 131(2) . 3_654 ?
C64 O19 In2 135(2) . . ?
C64 O20 In1 129.6(18) . . ?
C65 O21 In3 142(2) . 4_765 ?
C65 O22 In4 136(2) . 1_556 ?
C66 O23 In4 130.7(16) . 3_655 ?
C66 O24 In3 141.8(18) . 6_565 ?
In4 O25 In1 116.0(9) . . ?
In4 O25 H25 122.4 . . ?
In1 O25 H25 121.6 . . ?
In1 O26 In2 119.2(9) . . ?
In1 O26 H26A 120.3 . . ?
In2 O26 H26A 120.5 . . ?
In3 O27 In2 117.5(10) . . ?
In3 O27 H27A 121.4 . . ?
In2 O27 H27A 121.1 . . ?
In3 O28 In4 120.1(8) 4_764 . ?
In3 O28 H28A 129.3 4_764 . ?
In4 O28 H28A 109.8 . . ?
In5 O29 In5 119.9(9) 6_565 . ?
In5 O29 H29A 109.0 6_565 . ?
In5 O29 H29A 118.9 . . ?

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
O2 C1 C4 C5 19(4) . . . . ?
O1 C1 C4 C5 -153(2) . . . . ?
O2 C1 C4 C9 -155(2) . . . . ?
O1 C1 C4 C9 33(3) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1 C4 C5 C6 -174(2) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 N1 171(2) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
N1 C7 C8 C9 -171(2) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1 C4 C9 C8 174(2) . . . . ?
O3 C2 C10 C11 -177(4) . . . . ?
O4 C2 C10 C11 -12(5) . . . . ?
O3 C2 C10 C15 8(6) . . . . ?
O4 C2 C10 C15 172(3) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C2 C10 C11 C12 -175(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 N1 -178(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
N1 C13 C14 C15 178(3) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C2 C10 C15 C14 175(3) . . . . ?
O6 C3 C16 C21 14(5) . . . . ?
O5 C3 C16 C21 -161(3) . . . . ?
O6 C3 C16 C17 -160(3) . . . . ?
O5 C3 C16 C17 24(4) . . . . ?
C21 C16 C17 C18 4(5) . . . . ?
C3 C16 C17 C18 178(3) . . . . ?
C16 C17 C18 C19 5(5) . . . . ?
C17 C18 C19 N1 -179(3) . . . . ?
C17 C18 C19 C20 -7(5) . . . . ?
C18 C19 C20 C21 0(5) . . . . ?
N1 C19 C20 C21 171(3) . . . . ?
C17 C16 C21 C20 -12(5) . . . . ?
C3 C16 C21 C20 174(3) . . . . ?
C19 C20 C21 C16 10(6) . . . . ?
O8 C22 C25 C30 -156(3) . . . . ?
O7 C22 C25 C30 21(5) . . . . ?
O8 C22 C25 C26 6(5) . . . . ?
O7 C22 C25 C26 -177(3) . . . . ?
C30 C25 C26 C27 -7(5) . . . . ?
C22 C25 C26 C27 -169(3) . . . . ?
C25 C26 C27 C28 -15(6) . . . . ?
C26 C27 C28 N2 -172(4) . . . . ?
C26 C27 C28 C29 21(5) . . . . ?
N2 C28 C29 C30 -174(3) . . . . ?
C27 C28 C29 C30 -7(5) . . . . ?
C26 C25 C30 C29 21(5) . . . . ?
C22 C25 C30 C29 -177(3) . . . . ?
C28 C29 C30 C25 -13(5) . . . . ?
O12 C24 C31 C32 -6(5) . . . . ?
O11 C24 C31 C32 178(3) . . . . ?
O12 C24 C31 C36 177(3) . . . . ?
O11 C24 C31 C36 2(5) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C24 C31 C32 C33 -176(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 N2 -172(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
N2 C34 C35 C36 172(3) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C24 C31 C36 C35 176(3) . . . . ?
O10 C23 C37 C38 -171(3) . . . . ?
O9 C23 C37 C38 6(5) . . . . ?
O10 C23 C37 C42 17(5) . . . . ?
O9 C23 C37 C42 -166(3) . . . . ?
C42 C37 C38 C39 -7(5) . . . . ?
C23 C37 C38 C39 -179(3) . . . . ?
C37 C38 C39 C40 12(6) . . . . ?
C38 C39 C40 C41 -6(5) . . . . ?
C38 C39 C40 N2 173(3) . . . . ?
C39 C40 C41 C42 -5(5) . . . . ?
N2 C40 C41 C42 176(4) . . . . ?
C40 C41 C42 C37 9(6) . . . . ?
C38 C37 C42 C41 -3(5) . . . . ?
C23 C37 C42 C41 169(3) . . . . ?
O14 C43 C46 C47 167(2) . . . . ?
O13 C43 C46 C47 -13(4) . . . . ?
O14 C43 C46 C51 -14(4) . . . . ?
O13 C43 C46 C51 165(2) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C43 C46 C47 C48 178(2) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N3 -177(2) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
N3 C49 C50 C51 177(3) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C43 C46 C51 C50 -178(2) . . . . ?
O16 C44 C52 C57 176(3) . . . . ?
O15 C44 C52 C57 -3(5) . . . . ?
O16 C44 C52 C53 -4(5) . . . . ?
O15 C44 C52 C53 178(3) . . . . ?
C57 C52 C53 C54 -1(5) . . . . ?
C44 C52 C53 C54 178(3) . . . . ?
C52 C53 C54 C55 3(5) . . . . ?
C53 C54 C55 C56 0(5) . . . . ?
C53 C54 C55 N3 176(3) . . . . ?
C54 C55 C56 C57 -4(5) . . . . ?
N3 C55 C56 C57 -180(3) . . . . ?
C53 C52 C57 C56 -3(6) . . . . ?
C44 C52 C57 C56 177(3) . . . . ?
C55 C56 C57 C52 6(5) . . . . ?
O17 C45 C58 C63 0(5) . . . . ?
O18 C45 C58 C63 -173(3) . . . . ?
O17 C45 C58 C59 170(3) . . . . ?
O18 C45 C58 C59 -3(5) . . . . ?
C63 C58 C59 C60 -16(5) . . . . ?
C45 C58 C59 C60 174(3) . . . . ?
C58 C59 C60 C61 14(5) . . . . ?
C59 C60 C61 C62 -6(5) . . . . ?
C59 C60 C61 N3 177(3) . . . . ?
C60 C61 C62 C63 -1(5) . . . . ?
N3 C61 C62 C63 176(3) . . . . ?
C59 C58 C63 C62 10(6) . . . . ?
C45 C58 C63 C62 180(3) . . . . ?
C61 C62 C63 C58 -1(5) . . . . ?
O19 C64 C67 C72 -177(3) . . . . ?
O20 C64 C67 C72 7(5) . . . . ?
O19 C64 C67 C68 5(4) . . . . ?
O20 C64 C67 C68 -171(3) . . . . ?
C72 C67 C68 C69 3(5) . . . . ?
C64 C67 C68 C69 -179(3) . . . . ?
C67 C68 C69 C70 12(5) . . . . ?
C68 C69 C70 C71 -25(5) . . . . ?
C68 C69 C70 N4 176(3) . . . . ?
C69 C70 C71 C72 21(5) . . . . ?
N4 C70 C71 C72 -180(3) . . . . ?
C68 C67 C72 C71 -7(5) . . . . ?
C64 C67 C72 C71 175(3) . . . . ?
C70 C71 C72 C67 -4(5) . . . . ?
O24 C66 C73 C78 -179(3) . . . . ?
O23 C66 C73 C78 6(5) . . . . ?
O24 C66 C73 C74 2(5) . . . . ?
O23 C66 C73 C74 -173(3) . . . . ?
C78 C73 C74 C75 2(5) . . . . ?
C66 C73 C74 C75 -179(3) . . . . ?
C73 C74 C75 C76 -3(5) . . . . ?
C74 C75 C76 C77 8(5) . . . . ?
C74 C75 C76 N4 -176(3) . . . . ?
C75 C76 C77 C78 -10(5) . . . . ?
N4 C76 C77 C78 174(3) . . . . ?
C74 C73 C78 C77 -4(5) . . . . ?
C66 C73 C78 C77 177(3) . . . . ?
C76 C77 C78 C73 8(5) . . . . ?
O22 C65 C79 C80 7(6) . . . . ?
O21 C65 C79 C80 -177(3) . . . . ?
O22 C65 C79 C84 178(3) . . . . ?
O21 C65 C79 C84 -6(5) . . . . ?
C65 C79 C80 C81 173(3) . . . . ?
C84 C79 C80 C81 3(6) . . . . ?
C79 C80 C81 C82 -1(5) . . . . ?
C80 C81 C82 C83 -1(5) . . . . ?
C80 C81 C82 N4 176(3) . . . . ?
C81 C82 C83 C84 2(6) . . . . ?
N4 C82 C83 C84 -175(3) . . . . ?
C80 C79 C84 C83 -2(5) . . . . ?
C65 C79 C84 C83 -173(3) . . . . ?
C82 C83 C84 C79 -1(5) . . . . ?
C18 C19 N1 C13 134(3) . . . . ?
C20 C19 N1 C13 -37(5) . . . . ?
C18 C19 N1 C7 -42(4) . . . . ?
C20 C19 N1 C7 147(3) . . . . ?
C12 C13 N1 C19 -27(4) . . . . ?
C14 C13 N1 C19 154(3) . . . . ?
C12 C13 N1 C7 149(2) . . . . ?
C14 C13 N1 C7 -30(3) . . . . ?
C8 C7 N1 C19 -55(3) . . . . ?
C6 C7 N1 C19 134(2) . . . . ?
C8 C7 N1 C13 129(2) . . . . ?
C6 C7 N1 C13 -42(3) . . . . ?
C29 C28 N2 C40 158(4) . . . . ?
C27 C28 N2 C40 -8(6) . . . . ?
C29 C28 N2 C34 -34(5) . . . . ?
C27 C28 N2 C34 160(3) . . . . ?
C41 C40 N2 C28 115(4) . . . . ?
C39 C40 N2 C28 -64(5) . . . . ?
C41 C40 N2 C34 -53(5) . . . . ?
C39 C40 N2 C34 128(4) . . . . ?
C35 C34 N2 C28 148(3) . . . . ?
C33 C34 N2 C28 -40(4) . . . . ?
C35 C34 N2 C40 -44(4) . . . . ?
C33 C34 N2 C40 128(3) . . . . ?
C48 C49 N3 C55 -21(4) . . . . ?
C50 C49 N3 C55 162(2) . . . . ?
C48 C49 N3 C61 142(2) . . . . ?
C50 C49 N3 C61 -36(4) . . . . ?
C56 C55 N3 C49 -54(5) . . . . ?
C54 C55 N3 C49 131(3) . . . . ?
C56 C55 N3 C61 144(3) . . . . ?
C54 C55 N3 C61 -32(5) . . . . ?
C60 C61 N3 C49 -45(5) . . . . ?
C62 C61 N3 C49 138(3) . . . . ?
C60 C61 N3 C55 118(4) . . . . ?
C62 C61 N3 C55 -59(4) . . . . ?
C69 C70 N4 C82 -45(5) . . . . ?
C71 C70 N4 C82 155(3) . . . . ?
C69 C70 N4 C76 123(4) . . . . ?
C71 C70 N4 C76 -38(5) . . . . ?
C83 C82 N4 C70 -51(5) . . . . ?
C81 C82 N4 C70 132(3) . . . . ?
C83 C82 N4 C76 141(4) . . . . ?
C81 C82 N4 C76 -37(5) . . . . ?
C77 C76 N4 C70 145(4) . . . . ?
C75 C76 N4 C70 -31(5) . . . . ?
C77 C76 N4 C82 -48(5) . . . . ?
C75 C76 N4 C82 136(3) . . . . ?
O2 C1 O1 In2 26(5) . . . . ?
C4 C1 O1 In2 -162.8(19) . . . . ?
O1 C1 O2 In1 2(5) . . . . ?
C4 C1 O2 In1 -168.8(19) . . . . ?
O6 C3 O5 In5 32(5) . . . . ?
C16 C3 O5 In5 -153(2) . . . . ?
O5 C3 O6 In5 -8(5) . . . 2_654 ?
C16 C3 O6 In5 178(2) . . . 2_654 ?
O8 C22 O7 In3 16(5) . . . . ?
C25 C22 O7 In3 -161(2) . . . . ?
O7 C22 O8 In2 16(5) . . . . ?
C25 C22 O8 In2 -167(2) . . . . ?
O10 C23 O9 In5 17(5) . . . . ?
C37 C23 O9 In5 -161(2) . . . . ?
O9 C23 O10 In5 5(6) . . . 6_565 ?
C37 C23 O10 In5 -178(2) . . . 6_565 ?
O14 C43 O13 In1 -37(5) . . . . ?
C46 C43 O13 In1 144(2) . . . . ?
O13 C43 O14 In4 2(5) . . . . ?
C46 C43 O14 In4 -178.6(18) . . . . ?
O16 C44 O15 In3 50(5) . . . 6_565 ?
C52 C44 O15 In3 -132(3) . . . 6_565 ?
O15 C44 O16 In2 -10(5) . . . 6_565 ?
C52 C44 O16 In2 172(2) . . . 6_565 ?
O18 C45 O17 In1 -5(6) . . . 3_654 ?
C58 C45 O17 In1 -177(3) . . . 3_654 ?
O17 C45 O18 In4 -15(5) . . . 3_654 ?
C58 C45 O18 In4 158(2) . . . 3_654 ?
O20 C64 O19 In2 -14(5) . . . . ?
C67 C64 O19 In2 170(2) . . . . ?
O19 C64 O20 In1 49(4) . . . . ?
C67 C64 O20 In1 -135(2) . . . . ?
O22 C65 O21 In3 19(6) . . . 4_765 ?
C79 C65 O21 In3 -157(3) . . . 4_765 ?
O21 C65 O22 In4 -22(5) . . . 1_556 ?
C79 C65 O22 In4 155(2) . . . 1_556 ?
O24 C66 O23 In4 8(5) . . . 3_655 ?
C73 C66 O23 In4 -177(2) . . . 3_655 ?
O23 C66 O24 In3 -21(5) . . . 6_565 ?
C73 C66 O24 In3 165(2) . . . 6_565 ?

_refine_diff_density_max         2.537
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.184




