# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_pm128
_database_code_depnum_ccdc_archive 'CCDC 1056400'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H73 Cl3 In2 N4 O3, 3(C7 H8)'
_chemical_formula_sum            'C68 H97 Cl3 In2 N4 O3'
_chemical_formula_weight         1354.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   22.3826(16)
_cell_length_b                   19.9446(16)
_cell_length_c                   30.529(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13628.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             5648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.6761
_shelx_estimated_absorpt_T_max   0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            194828
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_full        26.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             39905
_reflns_number_gt                34586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.997
_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.
 
 _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. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0244P)²+8.4643P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         39905
_refine_ls_number_parameters     1537
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001

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
In3 In 0.58975(2) 0.03699(2) 0.33820(2) 0.01040(5) Uani 1 1 d . U . . .
In4 In 0.66908(2) 0.00983(2) 0.23453(2) 0.01046(5) Uani 1 1 d . U . . .
Cl4 Cl 0.59698(4) 0.15783(5) 0.32521(3) 0.01600(19) Uani 1 1 d . U . . .
Cl5 Cl 0.67889(4) -0.10977(5) 0.22645(3) 0.0182(2) Uani 1 1 d . U . . .
Cl6 Cl 0.55565(4) 0.00580(5) 0.25888(3) 0.01312(17) Uani 1 1 d . U . . .
O4 O 0.62775(12) 0.04690(15) 0.39987(9) 0.0150(6) Uani 1 1 d . U . . .
O5 O 0.76079(12) 0.02692(14) 0.22747(9) 0.0130(5) Uani 1 1 d . U . . .
O6 O 0.67280(11) 0.01576(14) 0.30520(9) 0.0130(6) Uani 1 1 d . U . . .
N5 N 0.56584(13) -0.06942(17) 0.35637(11) 0.0124(6) Uani 1 1 d . U . . .
H5 H 0.5670 -0.0964 0.3288 0.015 Uiso 1 1 calc R U . . .
N6 N 0.48775(15) 0.04514(17) 0.35524(11) 0.0129(7) Uani 1 1 d . U . . .
N7 N 0.65579(13) 0.12217(16) 0.22839(10) 0.0106(6) Uani 1 1 d . U . . .
H7 H 0.6266 0.1350 0.2517 0.013 Uiso 1 1 calc R U . . .
N8 N 0.63031(14) 0.02404(18) 0.16278(11) 0.0139(7) Uani 1 1 d . U . . .
C50 C 0.50434(16) -0.0755(2) 0.37444(12) 0.0138(7) Uani 1 1 d . U . . .
H50 H 0.5057 -0.0655 0.4065 0.017 Uiso 1 1 calc R U . . .
C51 C 0.48023(18) -0.1465(2) 0.36810(14) 0.0185(8) Uani 1 1 d . U . . .
H51A H 0.5060 -0.1784 0.3842 0.022 Uiso 1 1 calc R U . . .
H51B H 0.4821 -0.1582 0.3366 0.022 Uiso 1 1 calc R U . . .
C52 C 0.41570(19) -0.1541(2) 0.38414(15) 0.0238(9) Uani 1 1 d . U . . .
H52A H 0.4010 -0.1996 0.3770 0.029 Uiso 1 1 calc R U . . .
H52B H 0.4144 -0.1487 0.4164 0.029 Uiso 1 1 calc R U . . .
C53 C 0.37504(19) -0.1019(2) 0.36275(15) 0.0243(9) Uani 1 1 d . U . . .
H53A H 0.3725 -0.1105 0.3309 0.029 Uiso 1 1 calc R U . . .
H53B H 0.3343 -0.1054 0.3752 0.029 Uiso 1 1 calc R U . . .
C54 C 0.39936(19) -0.0318(2) 0.37059(15) 0.0211(9) Uani 1 1 d . U . . .
H54A H 0.3997 -0.0224 0.4024 0.025 Uiso 1 1 calc R U . . .
H54B H 0.3728 0.0015 0.3564 0.025 Uiso 1 1 calc R U . . .
C55 C 0.46302(17) -0.0244(2) 0.35221(12) 0.0138(8) Uani 1 1 d . U . . .
H55 H 0.4613 -0.0364 0.3204 0.017 Uiso 1 1 calc R U . . .
C56 C 0.61330(17) -0.0971(2) 0.38601(12) 0.0135(7) Uani 1 1 d . U . . .
H56A H 0.6526 -0.0919 0.3716 0.016 Uiso 1 1 calc R U . . .
H56B H 0.6061 -0.1456 0.3902 0.016 Uiso 1 1 calc R U . . .
C57 C 0.62564(17) 0.0065(2) 0.43463(13) 0.0135(8) Uani 1 1 d . U . . .
C58 C 0.63564(19) 0.0341(2) 0.47738(14) 0.0194(9) Uani 1 1 d . U . . .
C59 C 0.6331(2) -0.0096(2) 0.51295(14) 0.0245(10) Uani 1 1 d . U . . .
H59 H 0.6398 0.0083 0.5414 0.029 Uiso 1 1 calc R U . . .
C60 C 0.62141(19) -0.0779(2) 0.50938(13) 0.0213(9) Uani 1 1 d . U . . .
C61 C 0.61319(18) -0.1041(2) 0.46763(14) 0.0158(8) Uani 1 1 d . U . . .
H61 H 0.6057 -0.1507 0.4643 0.019 Uiso 1 1 calc R U . . .
C62 C 0.61567(17) -0.0635(2) 0.43050(13) 0.0131(7) Uani 1 1 d . U . . .
C63 C 0.6493(2) 0.1093(2) 0.48341(14) 0.0244(10) Uani 1 1 d . U . . .
C64 C 0.7055(2) 0.1294(2) 0.45785(15) 0.0247(10) Uani 1 1 d . U . . .
H64A H 0.7390 0.1009 0.4669 0.037 Uiso 1 1 calc R U . . .
H64B H 0.7152 0.1764 0.4640 0.037 Uiso 1 1 calc R U . . .
H64C H 0.6983 0.1237 0.4264 0.037 Uiso 1 1 calc R U . . .
C65 C 0.6610(3) 0.1262(3) 0.53208(16) 0.0451(15) Uani 1 1 d . U . . .
H65A H 0.6247 0.1178 0.5492 0.068 Uiso 1 1 calc R U . . .
H65B H 0.6723 0.1735 0.5347 0.068 Uiso 1 1 calc R U . . .
H65C H 0.6935 0.0980 0.5432 0.068 Uiso 1 1 calc R U . . .
C66 C 0.5970(2) 0.1528(3) 0.46757(18) 0.0320(11) Uani 1 1 d . U . . .
H66A H 0.5930 0.1486 0.4357 0.048 Uiso 1 1 calc R U . . .
H66B H 0.6045 0.1998 0.4752 0.048 Uiso 1 1 calc R U . . .
H66C H 0.5600 0.1378 0.4817 0.048 Uiso 1 1 calc R U . . .
C67 C 0.6151(2) -0.1217(3) 0.54963(15) 0.0319(11) Uani 1 1 d . U . . .
H67A H 0.6419 -0.1054 0.5727 0.048 Uiso 1 1 calc R U . . .
H67B H 0.6256 -0.1680 0.5422 0.048 Uiso 1 1 calc R U . . .
H67C H 0.5737 -0.1201 0.5601 0.048 Uiso 1 1 calc R U . . .
C68 C 0.45622(18) 0.0911(2) 0.32445(14) 0.0193(8) Uani 1 1 d . U . . .
H68A H 0.4573 0.0722 0.2948 0.029 Uiso 1 1 calc R U . . .
H68B H 0.4760 0.1349 0.3245 0.029 Uiso 1 1 calc R U . . .
H68C H 0.4146 0.0964 0.3338 0.029 Uiso 1 1 calc R U . . .
C69 C 0.48336(19) 0.0745(2) 0.39999(13) 0.0191(8) Uani 1 1 d . U . . .
H69A H 0.4412 0.0798 0.4079 0.029 Uiso 1 1 calc R U . . .
H69B H 0.5031 0.1183 0.4004 0.029 Uiso 1 1 calc R U . . .
H69C H 0.5029 0.0446 0.4210 0.029 Uiso 1 1 calc R U . . .
C70 C 0.62918(16) 0.1442(2) 0.18608(13) 0.0144(7) Uani 1 1 d . U . . .
H70 H 0.6626 0.1577 0.1662 0.017 Uiso 1 1 calc R U . . .
C71 C 0.58851(17) 0.2049(2) 0.19241(15) 0.0184(8) Uani 1 1 d . U . . .
H71A H 0.6113 0.2413 0.2068 0.022 Uiso 1 1 calc R U . . .
H71B H 0.5549 0.1925 0.2118 0.022 Uiso 1 1 calc R U . . .
C72 C 0.5639(2) 0.2301(2) 0.14871(15) 0.0254(10) Uani 1 1 d . U . . .
H72A H 0.5354 0.2673 0.1540 0.030 Uiso 1 1 calc R U . . .
H72B H 0.5971 0.2476 0.1305 0.030 Uiso 1 1 calc R U . . .
C73 C 0.5325(2) 0.1737(2) 0.12452(15) 0.0256(10) Uani 1 1 d . U . . .
H73A H 0.5199 0.1899 0.0953 0.031 Uiso 1 1 calc R U . . .
H73B H 0.4961 0.1608 0.1409 0.031 Uiso 1 1 calc R U . . .
C74 C 0.5723(2) 0.1122(2) 0.11893(13) 0.0223(9) Uani 1 1 d . U . . .
H74A H 0.6070 0.1238 0.1003 0.027 Uiso 1 1 calc R U . . .
H74B H 0.5496 0.0761 0.1042 0.027 Uiso 1 1 calc R U . . .
C75 C 0.59440(16) 0.0872(2) 0.16371(13) 0.0137(8) Uani 1 1 d . U . . .
H75 H 0.5582 0.0783 0.1820 0.016 Uiso 1 1 calc R U . . .
C76 C 0.71263(16) 0.15823(19) 0.23889(12) 0.0117(7) Uani 1 1 d . U . . .
H76A H 0.7254 0.1459 0.2689 0.014 Uiso 1 1 calc R U . . .
H76B H 0.7050 0.2071 0.2385 0.014 Uiso 1 1 calc R U . . .
C77 C 0.78587(16) 0.0770(2) 0.20456(12) 0.0123(7) Uani 1 1 d . U . . .
C78 C 0.83677(17) 0.06463(19) 0.17818(12) 0.0129(7) Uani 1 1 d . U . . .
C79 C 0.85901(17) 0.1183(2) 0.15335(13) 0.0153(8) Uani 1 1 d . U . . .
H79 H 0.8925 0.1104 0.1350 0.018 Uiso 1 1 calc R U . . .
C80 C 0.83476(18) 0.1823(2) 0.15415(13) 0.0166(8) Uani 1 1 d . U . . .
C81 C 0.78647(16) 0.19382(19) 0.18178(13) 0.0147(8) Uani 1 1 d . U . . .
H81 H 0.7694 0.2374 0.1833 0.018 Uiso 1 1 calc R U . . .
C82 C 0.76266(16) 0.1425(2) 0.20728(13) 0.0134(7) Uani 1 1 d . U . . .
C83 C 0.86732(16) -0.0044(2) 0.17781(13) 0.0148(8) Uani 1 1 d . U . . .
C84 C 0.82482(18) -0.0590(2) 0.16031(14) 0.0176(8) Uani 1 1 d . U . . .
H84A H 0.7897 -0.0620 0.1793 0.026 Uiso 1 1 calc R U . . .
H84B H 0.8456 -0.1022 0.1599 0.026 Uiso 1 1 calc R U . . .
H84C H 0.8122 -0.0474 0.1305 0.026 Uiso 1 1 calc R U . . .
C85 C 0.88645(19) -0.0228(2) 0.22498(14) 0.0211(9) Uani 1 1 d . U . . .
H85A H 0.9136 0.0116 0.2363 0.032 Uiso 1 1 calc R U . . .
H85B H 0.9069 -0.0663 0.2248 0.032 Uiso 1 1 calc R U . . .
H85C H 0.8510 -0.0255 0.2437 0.032 Uiso 1 1 calc R U . . .
C86 C 0.92387(18) -0.0051(2) 0.14947(15) 0.0211(9) Uani 1 1 d . U . . .
H86A H 0.9131 0.0036 0.1189 0.032 Uiso 1 1 calc R U . . .
H86B H 0.9432 -0.0491 0.1517 0.032 Uiso 1 1 calc R U . . .
H86C H 0.9515 0.0296 0.1597 0.032 Uiso 1 1 calc R U . . .
C87 C 0.8609(2) 0.2390(2) 0.12723(15) 0.0254(10) Uani 1 1 d . U . . .
H87A H 0.8774 0.2732 0.1468 0.038 Uiso 1 1 calc R U . . .
H87B H 0.8295 0.2589 0.1091 0.038 Uiso 1 1 calc R U . . .
H87C H 0.8927 0.2214 0.1084 0.038 Uiso 1 1 calc R U . . .
C88 C 0.59153(19) -0.0337(2) 0.15038(15) 0.0188(9) Uani 1 1 d . U . . .
H88A H 0.5580 -0.0368 0.1709 0.028 Uiso 1 1 calc R U . . .
H88B H 0.6149 -0.0752 0.1515 0.028 Uiso 1 1 calc R U . . .
H88C H 0.5762 -0.0270 0.1206 0.028 Uiso 1 1 calc R U . . .
C89 C 0.68115(19) 0.0259(2) 0.13203(14) 0.0211(9) Uani 1 1 d . U . . .
H89A H 0.6661 0.0295 0.1020 0.032 Uiso 1 1 calc R U . . .
H89B H 0.7046 -0.0153 0.1350 0.032 Uiso 1 1 calc R U . . .
H89C H 0.7064 0.0647 0.1387 0.032 Uiso 1 1 calc R U . . .
C90 C 0.72843(17) 0.0300(2) 0.32749(13) 0.0146(8) Uani 1 1 d . U . . .
H90A H 0.7221 0.0675 0.3482 0.018 Uiso 1 1 calc R U . . .
H90B H 0.7585 0.0445 0.3057 0.018 Uiso 1 1 calc R U . . .
C91 C 0.75213(16) -0.0298(2) 0.35218(13) 0.0136(7) Uani 1 1 d . U . . .
C92 C 0.76913(17) -0.0881(2) 0.32967(13) 0.0181(8) Uani 1 1 d . U . . .
H92 H 0.7650 -0.0901 0.2987 0.022 Uiso 1 1 calc R U . . .
C93 C 0.79193(19) -0.1430(2) 0.35218(15) 0.0227(9) Uani 1 1 d . U . . .
H93 H 0.8033 -0.1823 0.3367 0.027 Uiso 1 1 calc R U . . .
C94 C 0.79803(19) -0.1402(2) 0.39774(16) 0.0248(10) Uani 1 1 d . U . . .
H94 H 0.8137 -0.1776 0.4132 0.030 Uiso 1 1 calc R U . . .
C95 C 0.78144(18) -0.0832(2) 0.42023(14) 0.0226(9) Uani 1 1 d . U . . .
H95 H 0.7853 -0.0817 0.4512 0.027 Uiso 1 1 calc R U . . .
C96 C 0.75894(17) -0.0278(2) 0.39756(13) 0.0178(8) Uani 1 1 d . U . . .
H96 H 0.7482 0.0116 0.4132 0.021 Uiso 1 1 calc R U . . .
In1 In 0.70211(2) 0.46712(2) 0.18896(2) 0.01039(5) Uani 1 1 d . U . . .
In2 In 0.62455(2) 0.49158(2) 0.29376(2) 0.00950(5) Uani 1 1 d . U . . .
Cl1 Cl 0.69370(4) 0.34583(5) 0.20077(3) 0.01584(19) Uani 1 1 d . U . . .
Cl2 Cl 0.61716(4) 0.61089(5) 0.30477(3) 0.01605(19) Uani 1 1 d . U . . .
Cl3 Cl 0.73734(4) 0.49610(5) 0.26847(3) 0.01294(17) Uani 1 1 d . U . . .
O1 O 0.66161(12) 0.45790(14) 0.12774(9) 0.0129(5) Uani 1 1 d . U . . .
O2 O 0.53262(12) 0.47732(13) 0.30107(9) 0.0123(5) Uani 1 1 d . U . . .
O3 O 0.62027(11) 0.48843(14) 0.22289(8) 0.0119(5) Uani 1 1 d . U . . .
N1 N 0.72729(14) 0.57326(17) 0.16972(11) 0.0124(6) Uani 1 1 d . U . . .
H1 H 0.7256 0.6013 0.1968 0.015 Uiso 1 1 calc R U . . .
N2 N 0.80415(15) 0.45761(18) 0.17245(11) 0.0144(7) Uani 1 1 d . U . . .
N3 N 0.63550(13) 0.37866(15) 0.29713(11) 0.0109(6) Uani 1 1 d . U . . .
H3 H 0.6634 0.3663 0.2729 0.013 Uiso 1 1 calc R U . . .
N4 N 0.66366(14) 0.47198(17) 0.36494(10) 0.0110(6) Uani 1 1 d . U . . .
C1 C 0.78908(17) 0.5777(2) 0.15228(13) 0.0152(8) Uani 1 1 d . U . . .
H1A H 0.7876 0.5660 0.1205 0.018 Uiso 1 1 calc R U . . .
C2 C 0.81396(19) 0.6488(2) 0.15608(15) 0.0215(9) Uani 1 1 d . U . . .
H2A H 0.8127 0.6630 0.1871 0.026 Uiso 1 1 calc R U . . .
H2B H 0.7884 0.6797 0.1390 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8782(2) 0.6537(3) 0.13938(17) 0.0309(11) Uani 1 1 d . U . . .
H3A H 0.8789 0.6451 0.1074 0.037 Uiso 1 1 calc R U . . .
H3B H 0.8935 0.6997 0.1445 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9185(2) 0.6034(3) 0.16249(17) 0.0298(11) Uani 1 1 d . U . . .
H4A H 0.9209 0.6145 0.1940 0.036 Uiso 1 1 calc R U . . .
H4B H 0.9592 0.6058 0.1500 0.036 Uiso 1 1 calc R U . . .
C5 C 0.89352(18) 0.5322(2) 0.15687(15) 0.0218(9) Uani 1 1 d . U . . .
H5A H 0.8935 0.5203 0.1254 0.026 Uiso 1 1 calc R U . . .
H5B H 0.9197 0.5000 0.1724 0.026 Uiso 1 1 calc R U . . .
C6 C 0.83002(18) 0.5267(2) 0.17486(13) 0.0163(8) Uani 1 1 d . U . . .
H6 H 0.8318 0.5392 0.2066 0.020 Uiso 1 1 calc R U . . .
C7 C 0.68097(17) 0.6000(2) 0.13869(12) 0.0140(7) Uani 1 1 d . U . . .
H7A H 0.6882 0.6484 0.1340 0.017 Uiso 1 1 calc R U . . .
H7B H 0.6410 0.5950 0.1522 0.017 Uiso 1 1 calc R U . . .
C8 C 0.66933(16) 0.4955(2) 0.09169(13) 0.0115(7) Uani 1 1 d . U . . .
C9 C 0.66311(16) 0.4654(2) 0.04963(12) 0.0123(7) Uani 1 1 d . U . . .
C10 C 0.67315(17) 0.5064(2) 0.01317(13) 0.0167(8) Uani 1 1 d . U . . .
H10 H 0.6698 0.4869 -0.0151 0.020 Uiso 1 1 calc R U . . .
C11 C 0.68778(17) 0.5744(2) 0.01593(13) 0.0172(8) Uani 1 1 d . U . . .
C12 C 0.69081(17) 0.6029(2) 0.05722(13) 0.0155(8) Uani 1 1 d . U . . .
H12 H 0.6996 0.6493 0.0599 0.019 Uiso 1 1 calc R U . . .
C13 C 0.68116(17) 0.5648(2) 0.09496(13) 0.0132(7) Uani 1 1 d . U . . .
C14 C 0.64467(18) 0.3917(2) 0.04407(13) 0.0155(8) Uani 1 1 d . U . . .
C15 C 0.6913(2) 0.3444(2) 0.06479(15) 0.0226(9) Uani 1 1 d . U . . .
H15A H 0.7303 0.3520 0.0511 0.034 Uiso 1 1 calc R U . . .
H15B H 0.6791 0.2977 0.0601 0.034 Uiso 1 1 calc R U . . .
H15C H 0.6940 0.3534 0.0963 0.034 Uiso 1 1 calc R U . . .
C16 C 0.58353(19) 0.3793(2) 0.06619(14) 0.0188(9) Uani 1 1 d . U . . .
H16A H 0.5865 0.3894 0.0975 0.028 Uiso 1 1 calc R U . . .
H16B H 0.5720 0.3323 0.0623 0.028 Uiso 1 1 calc R U . . .
H16C H 0.5533 0.4084 0.0528 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6382(2) 0.3718(2) -0.00413(14) 0.0264(10) Uani 1 1 d . U . . .
H17A H 0.6069 0.3990 -0.0178 0.040 Uiso 1 1 calc R U . . .
H17B H 0.6274 0.3242 -0.0061 0.040 Uiso 1 1 calc R U . . .
H17C H 0.6762 0.3793 -0.0193 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6993(2) 0.6154(3) -0.02492(14) 0.0292(11) Uani 1 1 d . U . . .
H19A H 0.7415 0.6116 -0.0331 0.044 Uiso 1 1 calc R U . . .
H19B H 0.6896 0.6625 -0.0192 0.044 Uiso 1 1 calc R U . . .
H19C H 0.6742 0.5986 -0.0489 0.044 Uiso 1 1 calc R U . . .
C20 C 0.80779(18) 0.4268(2) 0.12814(13) 0.0191(8) Uani 1 1 d . U . . .
H20A H 0.7899 0.4572 0.1066 0.029 Uiso 1 1 calc R U . . .
H20B H 0.7861 0.3841 0.1281 0.029 Uiso 1 1 calc R U . . .
H20C H 0.8497 0.4188 0.1206 0.029 Uiso 1 1 calc R U . . .
C21 C 0.83595(18) 0.4118(2) 0.20326(13) 0.0201(9) Uani 1 1 d . U . . .
H21A H 0.8777 0.4069 0.1940 0.030 Uiso 1 1 calc R U . . .
H21B H 0.8165 0.3677 0.2031 0.030 Uiso 1 1 calc R U . . .
H21C H 0.8346 0.4305 0.2329 0.030 Uiso 1 1 calc R U . . .
C22 C 0.66316(15) 0.35338(19) 0.33807(13) 0.0123(7) Uani 1 1 d . U . . .
H22 H 0.6304 0.3382 0.3580 0.015 Uiso 1 1 calc R U . . .
C23 C 0.70374(17) 0.2934(2) 0.32896(13) 0.0169(8) Uani 1 1 d . U . . .
H23A H 0.6809 0.2583 0.3133 0.020 Uiso 1 1 calc R U . . .
H23B H 0.7372 0.3075 0.3099 0.020 Uiso 1 1 calc R U . . .
C24 C 0.72832(19) 0.2648(2) 0.37151(15) 0.0215(9) Uani 1 1 d . U . . .
H24A H 0.7562 0.2277 0.3648 0.026 Uiso 1 1 calc R U . . .
H24B H 0.6950 0.2464 0.3891 0.026 Uiso 1 1 calc R U . . .
C25 C 0.76097(19) 0.3181(2) 0.39812(14) 0.0214(9) Uani 1 1 d . U . . .
H25A H 0.7976 0.3319 0.3824 0.026 Uiso 1 1 calc R U . . .
H25B H 0.7731 0.2989 0.4267 0.026 Uiso 1 1 calc R U . . .
C26 C 0.72109(19) 0.3797(2) 0.40583(13) 0.0184(8) Uani 1 1 d . U . . .
H26A H 0.7441 0.4146 0.4216 0.022 Uiso 1 1 calc R U . . .
H26B H 0.6866 0.3669 0.4243 0.022 Uiso 1 1 calc R U . . .
C27 C 0.69849(16) 0.4082(2) 0.36175(12) 0.0121(7) Uani 1 1 d . U . . .
H27 H 0.7346 0.4179 0.3435 0.015 Uiso 1 1 calc R U . . .
C29 C 0.57748(16) 0.34483(19) 0.28711(12) 0.0123(7) Uani 1 1 d . U . . .
H29A H 0.5838 0.2957 0.2867 0.015 Uiso 1 1 calc R U . . .
H29B H 0.5642 0.3585 0.2575 0.015 Uiso 1 1 calc R U . . .
C30 C 0.50696(16) 0.42701(19) 0.32327(12) 0.0109(7) Uani 1 1 d . U . . .
C31 C 0.45648(17) 0.43990(19) 0.35040(12) 0.0122(7) Uani 1 1 d . U . . .
C32 C 0.43357(17) 0.3864(2) 0.37463(13) 0.0152(8) Uani 1 1 d . U . . .
H32 H 0.4002 0.3947 0.3931 0.018 Uiso 1 1 calc R U . . .
C33 C 0.45678(19) 0.3216(2) 0.37337(13) 0.0186(8) Uani 1 1 d . U . . .
C34 C 0.50432(17) 0.30963(19) 0.34499(12) 0.0148(7) Uani 1 1 d . U . . .
H34 H 0.5203 0.2657 0.3428 0.018 Uiso 1 1 calc R U . . .
C35 C 0.52898(16) 0.3611(2) 0.31955(12) 0.0119(7) Uani 1 1 d . U . . .
C36 C 0.42728(16) 0.5100(2) 0.35137(13) 0.0137(7) Uani 1 1 d . U . . .
C37 C 0.37118(17) 0.5107(2) 0.38069(15) 0.0196(8) Uani 1 1 d . U . . .
H37A H 0.3421 0.4781 0.3696 0.029 Uiso 1 1 calc R U . . .
H37B H 0.3534 0.5556 0.3803 0.029 Uiso 1 1 calc R U . . .
H37C H 0.3824 0.4989 0.4108 0.029 Uiso 1 1 calc R U . . .
C38 C 0.47028(18) 0.5631(2) 0.36980(13) 0.0164(8) Uani 1 1 d . U . . .
H38A H 0.4829 0.5500 0.3993 0.025 Uiso 1 1 calc R U . . .
H38B H 0.4499 0.6065 0.3711 0.025 Uiso 1 1 calc R U . . .
H38C H 0.5054 0.5665 0.3507 0.025 Uiso 1 1 calc R U . . .
C39 C 0.40802(19) 0.5296(2) 0.30482(14) 0.0190(8) Uani 1 1 d . U . . .
H39A H 0.4432 0.5311 0.2857 0.028 Uiso 1 1 calc R U . . .
H39B H 0.3890 0.5738 0.3054 0.028 Uiso 1 1 calc R U . . .
H39C H 0.3796 0.4963 0.2936 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4296(2) 0.2657(2) 0.39992(18) 0.0325(12) Uani 1 1 d . U . . .
H40A H 0.4005 0.2844 0.4205 0.049 Uiso 1 1 calc R U . . .
H40B H 0.4611 0.2424 0.4162 0.049 Uiso 1 1 calc R U . . .
H40C H 0.4096 0.2340 0.3803 0.049 Uiso 1 1 calc R U . . .
C41 C 0.70238(18) 0.5284(2) 0.37901(14) 0.0174(8) Uani 1 1 d . U . . .
H41A H 0.7170 0.5199 0.4087 0.026 Uiso 1 1 calc R U . . .
H41B H 0.6793 0.5701 0.3786 0.026 Uiso 1 1 calc R U . . .
H41C H 0.7364 0.5323 0.3589 0.026 Uiso 1 1 calc R U . . .
C42 C 0.61249(18) 0.4671(2) 0.39610(13) 0.0167(8) Uani 1 1 d . U . . .
H42A H 0.5875 0.4287 0.3882 0.025 Uiso 1 1 calc R U . . .
H42B H 0.5887 0.5083 0.3946 0.025 Uiso 1 1 calc R U . . .
H42C H 0.6277 0.4613 0.4259 0.025 Uiso 1 1 calc R U . . .
C43 C 0.56419(17) 0.4753(2) 0.20073(12) 0.0140(8) Uani 1 1 d . U . . .
H43A H 0.5342 0.4602 0.2224 0.017 Uiso 1 1 calc R U . . .
H43B H 0.5700 0.4386 0.1793 0.017 Uiso 1 1 calc R U . . .
C44 C 0.54070(17) 0.5371(2) 0.17704(12) 0.0141(8) Uani 1 1 d . U . . .
C45 C 0.52574(18) 0.5948(2) 0.20044(13) 0.0189(8) Uani 1 1 d . U . . .
H45 H 0.5309 0.5960 0.2313 0.023 Uiso 1 1 calc R U . . .
C46 C 0.50336(19) 0.6502(2) 0.17866(15) 0.0248(10) Uani 1 1 d . U . . .
H46 H 0.4940 0.6898 0.1946 0.030 Uiso 1 1 calc R U . . .
C47 C 0.4945(2) 0.6485(2) 0.13366(15) 0.0252(10) Uani 1 1 d . U . . .
H47 H 0.4789 0.6866 0.1189 0.030 Uiso 1 1 calc R U . . .
C48 C 0.50854(19) 0.5909(3) 0.11041(14) 0.0253(10) Uani 1 1 d . U . . .
H48 H 0.5021 0.5893 0.0797 0.030 Uiso 1 1 calc R U . . .
C49 C 0.53190(18) 0.5356(2) 0.13197(13) 0.0178(8) Uani 1 1 d . U . . .
H49 H 0.5420 0.4965 0.1158 0.021 Uiso 1 1 calc R U . . .
C125 C 0.8756(2) 0.7414(2) 0.25304(15) 0.0236(9) Uani 1 1 d . U . . .
C126 C 0.8220(2) 0.7745(2) 0.24355(16) 0.0282(10) Uani 1 1 d . U . . .
H126 H 0.8226 0.8162 0.2285 0.034 Uiso 1 1 calc R U . . .
C127 C 0.7679(2) 0.7465(3) 0.25611(17) 0.0316(11) Uani 1 1 d . U . . .
H127 H 0.7318 0.7694 0.2497 0.038 Uiso 1 1 calc R U . . .
C128 C 0.7660(2) 0.6856(3) 0.27776(17) 0.0294(11) Uani 1 1 d . U . . .
H128 H 0.7287 0.6662 0.2856 0.035 Uiso 1 1 calc R U . . .
C129 C 0.8189(2) 0.6534(2) 0.28778(16) 0.0269(10) Uani 1 1 d . U . . .
H129 H 0.8180 0.6120 0.3032 0.032 Uiso 1 1 calc R U . . .
C130 C 0.8735(2) 0.6808(2) 0.27546(15) 0.0235(9) Uani 1 1 d . U . . .
H130 H 0.9096 0.6581 0.2824 0.028 Uiso 1 1 calc R U . . .
C131 C 0.9352(2) 0.7697(3) 0.23857(18) 0.0347(12) Uani 1 1 d . U . . .
H13A H 0.9535 0.7394 0.2172 0.052 Uiso 1 1 calc R U . . .
H13B H 0.9616 0.7742 0.2640 0.052 Uiso 1 1 calc R U . . .
H13C H 0.9291 0.8138 0.2252 0.052 Uiso 1 1 calc R U . . .
C132 C 0.6083(4) 1.0986(4) 0.0063(2) 0.035(2) Uani 0.627(9) 1 d D U P A 1
C133 C 0.5470(4) 1.0861(5) 0.0024(4) 0.032(3) Uani 0.627(9) 1 d D U P A 1
H133 H 0.5198 1.1220 -0.0020 0.038 Uiso 0.627(9) 1 calc R U P A 1
C134 C 0.5264(4) 1.0200(4) 0.0050(3) 0.032(2) Uani 0.627(9) 1 d D U P A 1
H134 H 0.4850 1.0113 0.0014 0.038 Uiso 0.627(9) 1 calc R U P A 1
C135 C 0.5653(4) 0.9663(5) 0.0129(5) 0.041(3) Uani 0.627(9) 1 d D U P A 1
H135 H 0.5505 0.9219 0.0157 0.050 Uiso 0.627(9) 1 calc R U P A 1
C136 C 0.6265(4) 0.9799(4) 0.0164(3) 0.034(2) Uani 0.627(9) 1 d D U P A 1
H136 H 0.6537 0.9439 0.0208 0.041 Uiso 0.627(9) 1 calc R U P A 1
C137 C 0.6481(5) 1.0456(4) 0.0136(8) 0.032(4) Uani 0.627(9) 1 d D U P A 1
H137 H 0.6897 1.0542 0.0166 0.039 Uiso 0.627(9) 1 calc R U P A 1
C138 C 0.6294(6) 1.1707(6) 0.0044(4) 0.057(3) Uani 0.627(9) 1 d . U P A 1
H13D H 0.6542 1.1772 -0.0217 0.086 Uiso 0.627(9) 1 calc R U P A 1
H13E H 0.6529 1.1809 0.0307 0.086 Uiso 0.627(9) 1 calc R U P A 1
H13F H 0.5947 1.2006 0.0031 0.086 Uiso 0.627(9) 1 calc R U P A 1
C139 C 0.5883(6) 1.0240(7) 0.0081(4) 0.028(3) Uani 0.373(9) 1 d . U P A 2
C140 C 0.6400(12) 1.0618(13) 0.0088(15) 0.033(6) Uani 0.373(9) 1 d . U P A 2
H140 H 0.6771 1.0388 0.0089 0.040 Uiso 0.373(9) 1 calc R U P A 2
C141 C 0.6412(6) 1.1296(9) 0.0093(4) 0.030(3) Uani 0.373(9) 1 d . U P A 2
H141 H 0.6782 1.1527 0.0115 0.036 Uiso 0.373(9) 1 calc R U P A 2
C142 C 0.5876(6) 1.1653(8) 0.0064(4) 0.029(3) Uani 0.373(9) 1 d . U P A 2
H142 H 0.5876 1.2129 0.0065 0.035 Uiso 0.373(9) 1 calc R U P A 2
C143 C 0.5354(5) 1.1304(8) 0.0034(4) 0.025(3) Uani 0.373(9) 1 d . U P A 2
H143 H 0.4983 1.1533 0.0011 0.030 Uiso 0.373(9) 1 calc R U P A 2
C144 C 0.5375(8) 1.0605(8) 0.0037(7) 0.019(3) Uani 0.373(9) 1 d . U P A 2
H144 H 0.5008 1.0369 0.0006 0.023 Uiso 0.373(9) 1 calc R U P A 2
C145 C 0.5894(8) 0.9538(11) 0.0106(7) 0.037(5) Uani 0.373(9) 1 d . U P A 2
H14A H 0.6070 0.9401 0.0386 0.055 Uiso 0.373(9) 1 calc R U P A 2
H14B H 0.6135 0.9359 -0.0135 0.055 Uiso 0.373(9) 1 calc R U P A 2
H14C H 0.5486 0.9364 0.0084 0.055 Uiso 0.373(9) 1 calc R U P A 2
C118 C 0.6195(3) 0.7771(3) 0.05419(19) 0.0407(13) Uani 1 1 d . U . . .
C119 C 0.6274(3) 0.7793(3) 0.09917(18) 0.0409(13) Uani 1 1 d . U . . .
H119 H 0.5952 0.7677 0.1180 0.049 Uiso 1 1 calc R U . . .
C120 C 0.6809(3) 0.7981(3) 0.11686(19) 0.0454(14) Uani 1 1 d . U . . .
H120 H 0.6858 0.7989 0.1478 0.055 Uiso 1 1 calc R U . . .
C121 C 0.7276(3) 0.8160(3) 0.0900(2) 0.0526(16) Uani 1 1 d . U . . .
H121 H 0.7647 0.8293 0.1024 0.063 Uiso 1 1 calc R U . . .
C122 C 0.7204(3) 0.8146(3) 0.0451(2) 0.0533(16) Uani 1 1 d . U . . .
H122 H 0.7526 0.8268 0.0265 0.064 Uiso 1 1 calc R U . . .
C123 C 0.6670(3) 0.7955(3) 0.0275(2) 0.0446(14) Uani 1 1 d . U . . .
H123 H 0.6622 0.7949 -0.0034 0.054 Uiso 1 1 calc R U . . .
C124 C 0.5610(3) 0.7547(4) 0.0348(2) 0.076(2) Uani 1 1 d . U . . .
H12A H 0.5595 0.7056 0.0341 0.114 Uiso 1 1 calc R U . . .
H12B H 0.5574 0.7722 0.0049 0.114 Uiso 1 1 calc R U . . .
H12C H 0.5280 0.7718 0.0527 0.114 Uiso 1 1 calc R U . . .
C97 C 0.42036(19) -0.2421(2) 0.27445(14) 0.0208(9) Uani 1 1 d . U . . .
C98 C 0.42338(19) -0.1827(2) 0.25035(14) 0.0206(9) Uani 1 1 d . U . . .
H98 H 0.3875 -0.1606 0.2420 0.025 Uiso 1 1 calc R U . . .
C99 C 0.47806(19) -0.1556(2) 0.23838(15) 0.0223(9) Uani 1 1 d . U . . .
H99 H 0.4794 -0.1152 0.2219 0.027 Uiso 1 1 calc R U . . .
C100 C 0.5311(2) -0.1873(2) 0.25046(16) 0.0269(10) Uani 1 1 d . U . . .
H100 H 0.5685 -0.1685 0.2425 0.032 Uiso 1 1 calc R U . . .
C101 C 0.5286(2) -0.2464(2) 0.27403(16) 0.0267(10) Uani 1 1 d . U . . .
H101 H 0.5645 -0.2685 0.2821 0.032 Uiso 1 1 calc R U . . .
C102 C 0.4736(2) -0.2737(2) 0.28600(14) 0.0241(9) Uani 1 1 d . U . . .
H102 H 0.4724 -0.3143 0.3022 0.029 Uiso 1 1 calc R U . . .
C103 C 0.3606(2) -0.2701(3) 0.28759(16) 0.0304(11) Uani 1 1 d . U . . .
H10A H 0.3329 -0.2331 0.2935 0.046 Uiso 1 1 calc R U . . .
H10B H 0.3652 -0.2975 0.3140 0.046 Uiso 1 1 calc R U . . .
H10C H 0.3447 -0.2978 0.2638 0.046 Uiso 1 1 calc R U . . .
C104 C 0.3623(2) 0.2899(2) -0.07135(16) 0.0283(10) Uani 1 1 d . U . . .
C105 C 0.4213(2) 0.2984(3) -0.0852(2) 0.0379(12) Uani 1 1 d . U . . .
H105 H 0.4302 0.3002 -0.1156 0.045 Uiso 1 1 calc R U . . .
C106 C 0.4665(3) 0.3041(3) -0.0547(3) 0.064(2) Uani 1 1 d . U . . .
H106 H 0.5065 0.3090 -0.0645 0.077 Uiso 1 1 calc R U . . .
C107 C 0.4552(5) 0.3030(3) -0.0117(3) 0.081(3) Uani 1 1 d . U . . .
H107 H 0.4871 0.3072 0.0087 0.097 Uiso 1 1 calc R U . . .
C108 C 0.3970(5) 0.2958(3) 0.0032(2) 0.075(3) Uani 1 1 d . U . . .
H108 H 0.3890 0.2954 0.0338 0.090 Uiso 1 1 calc R U . . .
C109 C 0.3505(3) 0.2891(3) -0.0267(2) 0.0481(15) Uani 1 1 d . U . . .
H109 H 0.3106 0.2841 -0.0165 0.058 Uiso 1 1 calc R U . . .
C110 C 0.3135(2) 0.2804(3) -0.10462(19) 0.0395(12) Uani 1 1 d . U . . .
H11A H 0.3266 0.2982 -0.1330 0.059 Uiso 1 1 calc R U . . .
H11B H 0.2776 0.3043 -0.0950 0.059 Uiso 1 1 calc R U . . .
H11C H 0.3046 0.2325 -0.1076 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4571(2) 0.5519(3) -0.00160(14) 0.0345(12) Uani 1 1 d . U . . .
C112 C 0.4235(2) 0.6105(3) 0.00221(15) 0.0366(12) Uani 1 1 d . U . . .
H112 H 0.4416 0.6531 -0.0020 0.044 Uiso 1 1 calc R U . . .
C113 C 0.3632(2) 0.6057(4) 0.01224(16) 0.0434(15) Uani 1 1 d . U . . .
H113 H 0.3404 0.6456 0.0154 0.052 Uiso 1 1 calc R U . . .
C114 C 0.3357(3) 0.5451(4) 0.01769(17) 0.0486(18) Uani 1 1 d . U . . .
H114 H 0.2941 0.5430 0.0236 0.058 Uiso 1 1 calc R U . . .
C115 C 0.3689(3) 0.4872(4) 0.01448(17) 0.0450(15) Uani 1 1 d . U . . .
H115 H 0.3505 0.4448 0.0187 0.054 Uiso 1 1 calc R U . . .
C116 C 0.4295(3) 0.4912(3) 0.00501(16) 0.0402(13) Uani 1 1 d . U . . .
H116 H 0.4523 0.4512 0.0031 0.048 Uiso 1 1 calc R U . . .
C117 C 0.5223(2) 0.5549(4) -0.01261(17) 0.0515(17) Uani 1 1 d . U . . .
H11D H 0.5318 0.5990 -0.0250 0.077 Uiso 1 1 calc R U . . .
H11E H 0.5319 0.5200 -0.0340 0.077 Uiso 1 1 calc R U . . .
H11F H 0.5459 0.5478 0.0140 0.077 Uiso 1 1 calc 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
In3 O4 2.075(3) . ?
In3 O6 2.156(3) . ?
In3 N5 2.258(3) . ?
In3 N6 2.347(3) . ?
In3 Cl4 2.4479(10) . ?
In3 Cl6 2.6142(9) . ?
In4 O5 2.092(3) . ?
In4 O6 2.162(3) . ?
In4 N7 2.268(3) . ?
In4 N8 2.373(3) . ?
In4 Cl5 2.4081(10) . ?
In4 Cl6 2.6466(9) . ?
O4 C57 1.334(5) . ?
O5 C77 1.342(5) . ?
O6 C90 1.447(4) . ?
N5 C50 1.488(5) . ?
N5 C56 1.500(5) . ?
N5 H5 1.0000 . ?
N6 C69 1.489(5) . ?
N6 C68 1.490(5) . ?
N6 C55 1.497(5) . ?
N7 C70 1.489(5) . ?
N7 C76 1.496(5) . ?
N7 H7 1.0000 . ?
N8 C89 1.476(5) . ?
N8 C88 1.491(5) . ?
N8 C75 1.495(5) . ?
C50 C51 1.527(6) . ?
C50 C55 1.534(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.533(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.530(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.519(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.538(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 1.0000 . ?
C56 C62 1.515(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.418(6) . ?
C57 C58 1.434(6) . ?
C58 C59 1.394(6) . ?
C58 C63 1.541(6) . ?
C59 C60 1.390(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(6) . ?
C60 C67 1.515(6) . ?
C61 C62 1.394(6) . ?
C61 H61 0.9500 . ?
C63 C64 1.534(7) . ?
C63 C66 1.536(7) . ?
C63 C65 1.546(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.527(5) . ?
C70 C75 1.537(6) . ?
C70 H70 1.0000 . ?
C71 C72 1.528(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.519(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.527(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.536(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75 1.0000 . ?
C76 C82 1.511(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.410(5) . ?
C77 C78 1.417(5) . ?
C78 C79 1.403(6) . ?
C78 C83 1.537(5) . ?
C79 C80 1.388(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.390(5) . ?
C80 C87 1.514(6) . ?
C81 C82 1.392(5) . ?
C81 H81 0.9500 . ?
C83 C86 1.533(5) . ?
C83 C84 1.541(6) . ?
C83 C85 1.547(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.506(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C96 1.394(5) . ?
C91 C92 1.404(6) . ?
C92 C93 1.391(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.399(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.378(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.399(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
In1 O1 2.085(3) . ?
In1 O3 2.147(2) . ?
In1 N1 2.268(3) . ?
In1 N2 2.347(3) . ?
In1 Cl1 2.4530(10) . ?
In1 Cl3 2.6169(9) . ?
In2 O2 2.089(3) . ?
In2 O3 2.167(3) . ?
In2 N3 2.268(3) . ?
In2 N4 2.375(3) . ?
In2 Cl2 2.4090(10) . ?
In2 Cl3 2.6416(9) . ?
O1 C8 1.343(5) . ?
O2 C30 1.340(4) . ?
O3 C43 1.450(4) . ?
N1 C1 1.485(5) . ?
N1 C7 1.502(5) . ?
N1 H1 1.0000 . ?
N2 C20 1.488(5) . ?
N2 C21 1.493(5) . ?
N2 C6 1.496(5) . ?
N3 C22 1.483(5) . ?
N3 C29 1.495(5) . ?
N3 H3 1.0000 . ?
N4 C41 1.484(5) . ?
N4 C42 1.492(5) . ?
N4 C27 1.495(5) . ?
C1 C2 1.528(6) . ?
C1 C6 1.533(6) . ?
C1 H1A 1.0000 . ?
C2 C3 1.529(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.535(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 C13 1.508(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.410(6) . ?
C8 C9 1.424(5) . ?
C9 C10 1.399(6) . ?
C9 C14 1.536(6) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 C19 1.513(6) . ?
C12 C13 1.398(5) . ?
C12 H12 0.9500 . ?
C14 C17 1.531(6) . ?
C14 C15 1.543(6) . ?
C14 C16 1.546(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(5) . ?
C22 C27 1.531(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.521(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.546(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C29 C35 1.505(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.409(5) . ?
C30 C31 1.424(5) . ?
C31 C32 1.396(5) . ?
C31 C36 1.543(5) . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(5) . ?
C33 C40 1.506(6) . ?
C34 C35 1.400(5) . ?
C34 H34 0.9500 . ?
C36 C39 1.536(6) . ?
C36 C38 1.538(6) . ?
C36 C37 1.542(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.390(5) . ?
C44 C45 1.395(6) . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C125 C130 1.390(6) . ?
C125 C126 1.399(6) . ?
C125 C131 1.515(6) . ?
C126 C127 1.387(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.382(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.383(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.391(6) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 C133 1.3998(15) . ?
C132 C137 1.4000(15) . ?
C132 C138 1.514(14) . ?
C133 C134 1.3996(15) . ?
C133 H133 0.9500 . ?
C134 C135 1.3996(15) . ?
C134 H134 0.9500 . ?
C135 C136 1.3998(15) . ?
C135 H135 0.9500 . ?
C136 C137 1.4000(15) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C139 C144 1.36(2) . ?
C139 C140 1.38(3) . ?
C139 C145 1.40(3) . ?
C140 C141 1.35(3) . ?
C140 H140 0.9500 . ?
C141 C142 1.40(2) . ?
C141 H141 0.9500 . ?
C142 C143 1.363(19) . ?
C142 H142 0.9500 . ?
C143 C144 1.394(19) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C118 C119 1.385(8) . ?
C118 C123 1.388(8) . ?
C118 C124 1.505(8) . ?
C119 C120 1.365(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.375(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.382(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.366(9) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C97 C102 1.394(6) . ?
C97 C98 1.396(6) . ?
C97 C103 1.505(6) . ?
C98 C99 1.387(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.381(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.395(7) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C109 1.390(7) . ?
C104 C105 1.395(7) . ?
C104 C110 1.504(7) . ?
C105 C106 1.380(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.338(12) . ?
C106 H106 0.9500 . ?
C107 C108 1.387(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.391(10) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.374(8) . ?
C111 C112 1.395(7) . ?
C111 C117 1.498(7) . ?
C112 C113 1.387(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.366(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.377(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.388(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?

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
O4 In3 O6 95.13(10) . . ?
O4 In3 N5 87.92(11) . . ?
O6 In3 N5 97.74(11) . . ?
O4 In3 N6 101.00(11) . . ?
O6 In3 N6 162.87(11) . . ?
N5 In3 N6 77.30(12) . . ?
O4 In3 Cl4 91.50(8) . . ?
O6 In3 Cl4 93.47(8) . . ?
N5 In3 Cl4 168.78(8) . . ?
N6 In3 Cl4 91.83(9) . . ?
O4 In3 Cl6 169.33(8) . . ?
O6 In3 Cl6 76.83(7) . . ?
N5 In3 Cl6 86.26(8) . . ?
N6 In3 Cl6 86.43(8) . . ?
Cl4 In3 Cl6 95.94(3) . . ?
O5 In4 O6 93.21(10) . . ?
O5 In4 N7 87.66(11) . . ?
O6 In4 N7 91.91(11) . . ?
O5 In4 N8 104.14(11) . . ?
O6 In4 N8 158.21(10) . . ?
N7 In4 N8 75.98(12) . . ?
O5 In4 Cl5 93.52(8) . . ?
O6 In4 Cl5 98.79(8) . . ?
N7 In4 Cl5 169.14(8) . . ?
N8 In4 Cl5 93.28(9) . . ?
O5 In4 Cl6 167.20(8) . . ?
O6 In4 Cl6 76.02(7) . . ?
N7 In4 Cl6 85.84(8) . . ?
N8 In4 Cl6 84.96(8) . . ?
Cl5 In4 Cl6 94.95(3) . . ?
In3 Cl6 In4 88.44(3) . . ?
C57 O4 In3 130.5(3) . . ?
C77 O5 In4 125.8(2) . . ?
C90 O6 In3 118.9(2) . . ?
C90 O6 In4 120.9(2) . . ?
In3 O6 In4 116.34(11) . . ?
C50 N5 C56 113.7(3) . . ?
C50 N5 In3 112.8(2) . . ?
C56 N5 In3 109.0(2) . . ?
C50 N5 H5 107.0 . . ?
C56 N5 H5 107.0 . . ?
In3 N5 H5 107.0 . . ?
C69 N6 C68 107.8(3) . . ?
C69 N6 C55 113.3(3) . . ?
C68 N6 C55 110.8(3) . . ?
C69 N6 In3 107.1(2) . . ?
C68 N6 In3 111.3(2) . . ?
C55 N6 In3 106.4(2) . . ?
C70 N7 C76 112.6(3) . . ?
C70 N7 In4 114.6(2) . . ?
C76 N7 In4 110.2(2) . . ?
C70 N7 H7 106.3 . . ?
C76 N7 H7 106.3 . . ?
In4 N7 H7 106.3 . . ?
C89 N8 C88 107.9(3) . . ?
C89 N8 C75 113.9(3) . . ?
C88 N8 C75 110.0(3) . . ?
C89 N8 In4 108.0(2) . . ?
C88 N8 In4 110.8(3) . . ?
C75 N8 In4 106.3(2) . . ?
N5 C50 C51 110.8(3) . . ?
N5 C50 C55 109.9(3) . . ?
C51 C50 C55 110.3(3) . . ?
N5 C50 H50 108.6 . . ?
C51 C50 H50 108.6 . . ?
C55 C50 H50 108.6 . . ?
C50 C51 C52 112.6(4) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 110.9(4) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 110.3(4) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 111.2(4) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N6 C55 C50 111.4(3) . . ?
N6 C55 C54 114.1(3) . . ?
C50 C55 C54 109.5(3) . . ?
N6 C55 H55 107.2 . . ?
C50 C55 H55 107.2 . . ?
C54 C55 H55 107.2 . . ?
N5 C56 C62 113.8(3) . . ?
N5 C56 H56A 108.8 . . ?
C62 C56 H56A 108.8 . . ?
N5 C56 H56B 108.8 . . ?
C62 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
O4 C57 C62 122.0(4) . . ?
O4 C57 C58 119.1(4) . . ?
C62 C57 C58 118.9(4) . . ?
C59 C58 C57 117.5(4) . . ?
C59 C58 C63 121.6(4) . . ?
C57 C58 C63 120.9(4) . . ?
C60 C59 C58 124.0(4) . . ?
C60 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
C59 C60 C61 117.7(4) . . ?
C59 C60 C67 121.3(4) . . ?
C61 C60 C67 121.0(4) . . ?
C60 C61 C62 121.4(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C57 120.3(4) . . ?
C61 C62 C56 118.1(4) . . ?
C57 C62 C56 121.3(4) . . ?
C64 C63 C66 108.5(4) . . ?
C64 C63 C58 110.9(4) . . ?
C66 C63 C58 111.1(4) . . ?
C64 C63 C65 107.0(4) . . ?
C66 C63 C65 108.0(4) . . ?
C58 C63 C65 111.2(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C67 H67A 109.5 . . ?
C60 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C60 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 H68A 109.5 . . ?
N6 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N6 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N6 C69 H69A 109.5 . . ?
N6 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N6 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 C71 111.3(3) . . ?
N7 C70 C75 111.7(3) . . ?
C71 C70 C75 109.9(3) . . ?
N7 C70 H70 107.9 . . ?
C71 C70 H70 107.9 . . ?
C75 C70 H70 107.9 . . ?
C70 C71 C72 111.4(4) . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 110.3(4) . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 C74 112.3(4) . . ?
C72 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 110.4(4) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
N8 C75 C74 115.4(3) . . ?
N8 C75 C70 111.0(3) . . ?
C74 C75 C70 108.6(3) . . ?
N8 C75 H75 107.1 . . ?
C74 C75 H75 107.1 . . ?
C70 C75 H75 107.1 . . ?
N7 C76 C82 113.2(3) . . ?
N7 C76 H76A 108.9 . . ?
C82 C76 H76A 108.9 . . ?
N7 C76 H76B 108.9 . . ?
C82 C76 H76B 108.9 . . ?
H76A C76 H76B 107.8 . . ?
O5 C77 C82 120.3(3) . . ?
O5 C77 C78 120.2(3) . . ?
C82 C77 C78 119.4(4) . . ?
C79 C78 C77 117.4(4) . . ?
C79 C78 C83 121.5(3) . . ?
C77 C78 C83 121.2(3) . . ?
C80 C79 C78 123.6(4) . . ?
C80 C79 H79 118.2 . . ?
C78 C79 H79 118.2 . . ?
C79 C80 C81 117.8(4) . . ?
C79 C80 C87 121.7(4) . . ?
C81 C80 C87 120.5(4) . . ?
C80 C81 C82 121.1(4) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 120.5(4) . . ?
C81 C82 C76 119.3(3) . . ?
C77 C82 C76 120.2(4) . . ?
C86 C83 C78 112.3(3) . . ?
C86 C83 C84 107.9(3) . . ?
C78 C83 C84 111.1(3) . . ?
C86 C83 C85 107.1(3) . . ?
C78 C83 C85 109.2(3) . . ?
C84 C83 C85 109.0(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80 C87 H87A 109.5 . . ?
C80 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C80 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N8 C88 H88A 109.5 . . ?
N8 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N8 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N8 C89 H89A 109.5 . . ?
N8 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N8 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O6 C90 C91 112.5(3) . . ?
O6 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
O6 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C96 C91 C92 118.7(4) . . ?
C96 C91 C90 120.9(4) . . ?
C92 C91 C90 120.4(4) . . ?
C93 C92 C91 120.7(4) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C94 119.7(4) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C95 C94 C93 120.2(4) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 120.1(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.6(4) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
O1 In1 O3 94.53(10) . . ?
O1 In1 N1 87.60(11) . . ?
O3 In1 N1 98.76(11) . . ?
O1 In1 N2 102.91(11) . . ?
O3 In1 N2 161.83(11) . . ?
N1 In1 N2 77.17(12) . . ?
O1 In1 Cl1 90.65(8) . . ?
O3 In1 Cl1 93.38(8) . . ?
N1 In1 Cl1 167.84(9) . . ?
N2 In1 Cl1 91.52(9) . . ?
O1 In1 Cl3 169.06(8) . . ?
O3 In1 Cl3 76.46(7) . . ?
N1 In1 Cl3 87.67(9) . . ?
N2 In1 Cl3 85.63(8) . . ?
Cl1 In1 Cl3 96.01(3) . . ?
O2 In2 O3 93.39(10) . . ?
O2 In2 N3 88.07(10) . . ?
O3 In2 N3 91.22(11) . . ?
O2 In2 N4 104.06(10) . . ?
O3 In2 N4 157.69(10) . . ?
N3 In2 N4 75.83(12) . . ?
O2 In2 Cl2 92.98(8) . . ?
O3 In2 Cl2 99.50(8) . . ?
N3 In2 Cl2 169.15(9) . . ?
N4 In2 Cl2 93.45(9) . . ?
O2 In2 Cl3 167.73(8) . . ?
O3 In2 Cl3 75.60(7) . . ?
N3 In2 Cl3 86.78(8) . . ?
N4 In2 Cl3 85.45(8) . . ?
Cl2 In2 Cl3 94.17(3) . . ?
In1 Cl3 In2 88.60(3) . . ?
C8 O1 In1 129.0(2) . . ?
C30 O2 In2 125.3(2) . . ?
C43 O3 In1 118.5(2) . . ?
C43 O3 In2 120.6(2) . . ?
In1 O3 In2 116.73(11) . . ?
C1 N1 C7 113.3(3) . . ?
C1 N1 In1 112.3(2) . . ?
C7 N1 In1 108.9(2) . . ?
C1 N1 H1 107.3 . . ?
C7 N1 H1 107.3 . . ?
In1 N1 H1 107.3 . . ?
C20 N2 C21 107.1(3) . . ?
C20 N2 C6 113.8(3) . . ?
C21 N2 C6 110.4(3) . . ?
C20 N2 In1 106.4(2) . . ?
C21 N2 In1 112.2(2) . . ?
C6 N2 In1 107.0(2) . . ?
C22 N3 C29 112.4(3) . . ?
C22 N3 In2 114.9(2) . . ?
C29 N3 In2 110.2(2) . . ?
C22 N3 H3 106.2 . . ?
C29 N3 H3 106.2 . . ?
In2 N3 H3 106.2 . . ?
C41 N4 C42 108.2(3) . . ?
C41 N4 C27 111.1(3) . . ?
C42 N4 C27 112.7(3) . . ?
C41 N4 In2 110.8(2) . . ?
C42 N4 In2 108.1(2) . . ?
C27 N4 In2 105.8(2) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 C6 110.9(3) . . ?
C2 C1 C6 111.3(3) . . ?
N1 C1 H1A 107.6 . . ?
C2 C1 H1A 107.6 . . ?
C6 C1 H1A 107.6 . . ?
C1 C2 C3 112.2(4) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 111.1(4) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 110.0(4) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 111.4(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 114.2(3) . . ?
N2 C6 C1 111.0(3) . . ?
C5 C6 C1 110.3(3) . . ?
N2 C6 H6 107.0 . . ?
C5 C6 H6 107.0 . . ?
C1 C6 H6 107.0 . . ?
N1 C7 C13 113.0(3) . . ?
N1 C7 H7A 109.0 . . ?
C13 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C13 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O1 C8 C13 120.9(3) . . ?
O1 C8 C9 119.4(4) . . ?
C13 C8 C9 119.7(4) . . ?
C10 C9 C8 117.1(4) . . ?
C10 C9 C14 120.9(3) . . ?
C8 C9 C14 121.9(3) . . ?
C11 C10 C9 123.8(4) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C19 121.3(4) . . ?
C10 C11 C19 121.0(4) . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 C7 118.5(4) . . ?
C8 C13 C7 121.2(4) . . ?
C17 C14 C9 112.4(3) . . ?
C17 C14 C15 107.4(4) . . ?
C9 C14 C15 111.0(3) . . ?
C17 C14 C16 107.1(3) . . ?
C9 C14 C16 110.0(3) . . ?
C15 C14 C16 108.7(3) . . ?
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 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 111.2(3) . . ?
N3 C22 C27 111.8(3) . . ?
C23 C22 C27 109.8(3) . . ?
N3 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C27 C22 H22 108.0 . . ?
C24 C23 C22 110.7(3) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 111.6(4) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.1(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N4 C27 C22 111.7(3) . . ?
N4 C27 C26 115.3(3) . . ?
C22 C27 C26 108.5(3) . . ?
N4 C27 H27 107.0 . . ?
C22 C27 H27 107.0 . . ?
C26 C27 H27 107.0 . . ?
N3 C29 C35 113.2(3) . . ?
N3 C29 H29A 108.9 . . ?
C35 C29 H29A 108.9 . . ?
N3 C29 H29B 108.9 . . ?
C35 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O2 C30 C35 120.5(3) . . ?
O2 C30 C31 119.9(3) . . ?
C35 C30 C31 119.5(3) . . ?
C32 C31 C30 117.5(3) . . ?
C32 C31 C36 121.8(3) . . ?
C30 C31 C36 120.7(3) . . ?
C33 C32 C31 123.9(4) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C40 121.1(4) . . ?
C32 C33 C40 121.4(4) . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 C29 119.4(3) . . ?
C30 C35 C29 120.4(3) . . ?
C39 C36 C38 109.8(3) . . ?
C39 C36 C37 107.8(3) . . ?
C38 C36 C37 106.9(3) . . ?
C39 C36 C31 109.4(3) . . ?
C38 C36 C31 111.5(3) . . ?
C37 C36 C31 111.4(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 112.0(3) . . ?
O3 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
O3 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C49 C44 C45 119.3(4) . . ?
C49 C44 C43 120.1(4) . . ?
C45 C44 C43 120.5(3) . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C130 C125 C126 118.9(4) . . ?
C130 C125 C131 119.7(4) . . ?
C126 C125 C131 121.3(4) . . ?
C127 C126 C125 120.0(4) . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C126 120.9(4) . . ?
C128 C127 H127 119.5 . . ?
C126 C127 H127 119.5 . . ?
C127 C128 C129 119.1(4) . . ?
C127 C128 H128 120.4 . . ?
C129 C128 H128 120.4 . . ?
C128 C129 C130 120.6(4) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C125 C130 C129 120.3(4) . . ?
C125 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C125 C131 H13A 109.5 . . ?
C125 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C125 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C133 C132 C137 120.2(9) . . ?
C133 C132 C138 118.0(9) . . ?
C137 C132 C138 121.7(9) . . ?
C134 C133 C132 119.0(9) . . ?
C134 C133 H133 120.5 . . ?
C132 C133 H133 120.5 . . ?
C135 C134 C133 121.7(9) . . ?
C135 C134 H134 119.1 . . ?
C133 C134 H134 119.1 . . ?
C134 C135 C136 118.3(9) . . ?
C134 C135 H135 120.9 . . ?
C136 C135 H135 120.9 . . ?
C135 C136 C137 121.0(9) . . ?
C135 C136 H136 119.5 . . ?
C137 C136 H136 119.5 . . ?
C132 C137 C136 119.7(9) . . ?
C132 C137 H137 120.1 . . ?
C136 C137 H137 120.1 . . ?
C132 C138 H13D 109.5 . . ?
C132 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C132 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C144 C139 C140 114.2(16) . . ?
C144 C139 C145 123.8(15) . . ?
C140 C139 C145 122.0(16) . . ?
C141 C140 C139 124(2) . . ?
C141 C140 H140 117.9 . . ?
C139 C140 H140 117.9 . . ?
C140 C141 C142 119.5(17) . . ?
C140 C141 H141 120.3 . . ?
C142 C141 H141 120.3 . . ?
C143 C142 C141 118.6(15) . . ?
C143 C142 H142 120.7 . . ?
C141 C142 H142 120.7 . . ?
C142 C143 C144 118.9(12) . . ?
C142 C143 H143 120.6 . . ?
C144 C143 H143 120.6 . . ?
C139 C144 C143 124.4(15) . . ?
C139 C144 H144 117.8 . . ?
C143 C144 H144 117.8 . . ?
C139 C145 H14A 109.5 . . ?
C139 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
C139 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C119 C118 C123 118.4(6) . . ?
C119 C118 C124 120.7(6) . . ?
C123 C118 C124 120.9(6) . . ?
C120 C119 C118 120.9(6) . . ?
C120 C119 H119 119.6 . . ?
C118 C119 H119 119.6 . . ?
C119 C120 C121 120.1(6) . . ?
C119 C120 H120 119.9 . . ?
C121 C120 H120 119.9 . . ?
C120 C121 C122 119.8(6) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C123 C122 C121 119.9(6) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C122 C123 C118 120.9(6) . . ?
C122 C123 H123 119.6 . . ?
C118 C123 H123 119.6 . . ?
C118 C124 H12A 109.5 . . ?
C118 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C118 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C102 C97 C98 118.4(4) . . ?
C102 C97 C103 121.7(4) . . ?
C98 C97 C103 119.9(4) . . ?
C99 C98 C97 120.8(4) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 120.3(4) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C101 C100 C99 119.4(4) . . ?
C101 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
C100 C101 C102 120.4(4) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C97 C102 C101 120.7(4) . . ?
C97 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C97 C103 H10A 109.5 . . ?
C97 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C97 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C109 C104 C105 118.5(5) . . ?
C109 C104 C110 121.6(5) . . ?
C105 C104 C110 119.9(5) . . ?
C106 C105 C104 120.0(6) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 121.5(7) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C106 C107 C108 120.0(7) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 119.9(7) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C108 C109 C104 120.1(6) . . ?
C108 C109 H109 120.0 . . ?
C104 C109 H109 120.0 . . ?
C104 C110 H11A 109.5 . . ?
C104 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C104 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 118.8(5) . . ?
C116 C111 C117 120.5(5) . . ?
C112 C111 C117 120.7(6) . . ?
C113 C112 C111 119.1(6) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C114 C113 C112 121.7(6) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 119.4(6) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C114 C115 C116 119.5(6) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 121.4(6) . . ?
C111 C116 H116 119.3 . . ?
C115 C116 H116 119.3 . . ?
C111 C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C111 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?

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
C56 N5 C50 C51 -79.5(4) . . . . ?
In3 N5 C50 C51 155.8(3) . . . . ?
C56 N5 C50 C55 158.5(3) . . . . ?
In3 N5 C50 C55 33.8(4) . . . . ?
N5 C50 C51 C52 -177.1(3) . . . . ?
C55 C50 C51 C52 -55.2(4) . . . . ?
C50 C51 C52 C53 54.2(5) . . . . ?
C51 C52 C53 C54 -55.0(5) . . . . ?
C52 C53 C54 C55 58.6(5) . . . . ?
C69 N6 C55 C50 -73.0(4) . . . . ?
C68 N6 C55 C50 165.6(3) . . . . ?
In3 N6 C55 C50 44.5(3) . . . . ?
C69 N6 C55 C54 51.6(4) . . . . ?
C68 N6 C55 C54 -69.7(4) . . . . ?
In3 N6 C55 C54 169.1(3) . . . . ?
N5 C50 C55 N6 -53.7(4) . . . . ?
C51 C50 C55 N6 -176.1(3) . . . . ?
N5 C50 C55 C54 179.2(3) . . . . ?
C51 C50 C55 C54 56.8(4) . . . . ?
C53 C54 C55 N6 174.9(3) . . . . ?
C53 C54 C55 C50 -59.5(4) . . . . ?
C50 N5 C56 C62 -59.5(4) . . . . ?
In3 N5 C56 C62 67.2(3) . . . . ?
In3 O4 C57 C62 25.3(5) . . . . ?
In3 O4 C57 C58 -156.7(3) . . . . ?
O4 C57 C58 C59 -180.0(4) . . . . ?
C62 C57 C58 C59 -1.9(6) . . . . ?
O4 C57 C58 C63 -0.6(6) . . . . ?
C62 C57 C58 C63 177.4(4) . . . . ?
C57 C58 C59 C60 -0.2(7) . . . . ?
C63 C58 C59 C60 -179.5(4) . . . . ?
C58 C59 C60 C61 1.6(7) . . . . ?
C58 C59 C60 C67 -175.7(5) . . . . ?
C59 C60 C61 C62 -0.9(6) . . . . ?
C67 C60 C61 C62 176.4(4) . . . . ?
C60 C61 C62 C57 -1.2(6) . . . . ?
C60 C61 C62 C56 173.1(4) . . . . ?
O4 C57 C62 C61 -179.4(4) . . . . ?
C58 C57 C62 C61 2.6(6) . . . . ?
O4 C57 C62 C56 6.5(6) . . . . ?
C58 C57 C62 C56 -171.5(4) . . . . ?
N5 C56 C62 C61 127.0(4) . . . . ?
N5 C56 C62 C57 -58.7(5) . . . . ?
C59 C58 C63 C64 120.7(5) . . . . ?
C57 C58 C63 C64 -58.6(5) . . . . ?
C59 C58 C63 C66 -118.5(5) . . . . ?
C57 C58 C63 C66 62.2(6) . . . . ?
C59 C58 C63 C65 1.8(7) . . . . ?
C57 C58 C63 C65 -177.5(4) . . . . ?
C76 N7 C70 C71 -87.3(4) . . . . ?
In4 N7 C70 C71 145.7(3) . . . . ?
C76 N7 C70 C75 149.5(3) . . . . ?
In4 N7 C70 C75 22.5(4) . . . . ?
N7 C70 C71 C72 176.8(3) . . . . ?
C75 C70 C71 C72 -59.0(4) . . . . ?
C70 C71 C72 C73 55.1(5) . . . . ?
C71 C72 C73 C74 -54.1(5) . . . . ?
C72 C73 C74 C75 56.9(5) . . . . ?
C89 N8 C75 C74 52.7(5) . . . . ?
C88 N8 C75 C74 -68.6(4) . . . . ?
In4 N8 C75 C74 171.4(3) . . . . ?
C89 N8 C75 C70 -71.4(4) . . . . ?
C88 N8 C75 C70 167.3(3) . . . . ?
In4 N8 C75 C70 47.3(3) . . . . ?
C73 C74 C75 N8 175.7(3) . . . . ?
C73 C74 C75 C70 -58.9(4) . . . . ?
N7 C70 C75 N8 -48.0(4) . . . . ?
C71 C70 C75 N8 -172.0(3) . . . . ?
N7 C70 C75 C74 -175.9(3) . . . . ?
C71 C70 C75 C74 60.1(4) . . . . ?
C70 N7 C76 C82 -65.8(4) . . . . ?
In4 N7 C76 C82 63.5(3) . . . . ?
In4 O5 C77 C82 42.9(5) . . . . ?
In4 O5 C77 C78 -138.5(3) . . . . ?
O5 C77 C78 C79 176.9(3) . . . . ?
C82 C77 C78 C79 -4.5(5) . . . . ?
O5 C77 C78 C83 -4.8(5) . . . . ?
C82 C77 C78 C83 173.8(3) . . . . ?
C77 C78 C79 C80 1.5(6) . . . . ?
C83 C78 C79 C80 -176.9(4) . . . . ?
C78 C79 C80 C81 1.2(6) . . . . ?
C78 C79 C80 C87 179.1(4) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C87 C80 C81 C82 -178.9(4) . . . . ?
C80 C81 C82 C77 -2.1(6) . . . . ?
C80 C81 C82 C76 176.3(3) . . . . ?
O5 C77 C82 C81 -176.5(3) . . . . ?
C78 C77 C82 C81 4.9(5) . . . . ?
O5 C77 C82 C76 5.1(5) . . . . ?
C78 C77 C82 C76 -173.4(3) . . . . ?
N7 C76 C82 C81 117.2(4) . . . . ?
N7 C76 C82 C77 -64.4(5) . . . . ?
C79 C78 C83 C86 2.2(5) . . . . ?
C77 C78 C83 C86 -176.1(3) . . . . ?
C79 C78 C83 C84 -118.7(4) . . . . ?
C77 C78 C83 C84 63.0(5) . . . . ?
C79 C78 C83 C85 121.0(4) . . . . ?
C77 C78 C83 C85 -57.4(5) . . . . ?
In3 O6 C90 C91 92.8(3) . . . . ?
In4 O6 C90 C91 -110.1(3) . . . . ?
O6 C90 C91 C96 -117.9(4) . . . . ?
O6 C90 C91 C92 63.7(5) . . . . ?
C96 C91 C92 C93 0.4(6) . . . . ?
C90 C91 C92 C93 179.0(4) . . . . ?
C91 C92 C93 C94 0.0(6) . . . . ?
C92 C93 C94 C95 0.1(7) . . . . ?
C93 C94 C95 C96 -0.6(7) . . . . ?
C92 C91 C96 C95 -1.0(6) . . . . ?
C90 C91 C96 C95 -179.5(4) . . . . ?
C94 C95 C96 C91 1.1(6) . . . . ?
C7 N1 C1 C2 78.1(4) . . . . ?
In1 N1 C1 C2 -158.0(3) . . . . ?
C7 N1 C1 C6 -157.1(3) . . . . ?
In1 N1 C1 C6 -33.3(4) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
C6 C1 C2 C3 54.0(5) . . . . ?
C1 C2 C3 C4 -54.9(5) . . . . ?
C2 C3 C4 C5 56.2(6) . . . . ?
C3 C4 C5 C6 -58.2(5) . . . . ?
C20 N2 C6 C5 -52.1(5) . . . . ?
C21 N2 C6 C5 68.4(4) . . . . ?
In1 N2 C6 C5 -169.3(3) . . . . ?
C20 N2 C6 C1 73.2(4) . . . . ?
C21 N2 C6 C1 -166.3(3) . . . . ?
In1 N2 C6 C1 -43.9(3) . . . . ?
C4 C5 C6 N2 -177.1(4) . . . . ?
C4 C5 C6 C1 57.2(5) . . . . ?
N1 C1 C6 N2 53.0(4) . . . . ?
C2 C1 C6 N2 177.9(3) . . . . ?
N1 C1 C6 C5 -179.5(3) . . . . ?
C2 C1 C6 C5 -54.7(4) . . . . ?
C1 N1 C7 C13 58.1(4) . . . . ?
In1 N1 C7 C13 -67.7(3) . . . . ?
In1 O1 C8 C13 -33.8(5) . . . . ?
In1 O1 C8 C9 148.7(3) . . . . ?
O1 C8 C9 C10 -178.4(3) . . . . ?
C13 C8 C9 C10 4.1(5) . . . . ?
O1 C8 C9 C14 3.1(5) . . . . ?
C13 C8 C9 C14 -174.4(4) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C14 C9 C10 C11 177.5(4) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C9 C10 C11 C19 178.7(4) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C19 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C8 1.4(6) . . . . ?
C11 C12 C13 C7 -175.9(4) . . . . ?
O1 C8 C13 C12 178.1(3) . . . . ?
C9 C8 C13 C12 -4.4(6) . . . . ?
O1 C8 C13 C7 -4.7(5) . . . . ?
C9 C8 C13 C7 172.8(3) . . . . ?
N1 C7 C13 C12 -121.3(4) . . . . ?
N1 C7 C13 C8 61.5(5) . . . . ?
C10 C9 C14 C17 -1.1(5) . . . . ?
C8 C9 C14 C17 177.4(4) . . . . ?
C10 C9 C14 C15 119.2(4) . . . . ?
C8 C9 C14 C15 -62.3(5) . . . . ?
C10 C9 C14 C16 -120.3(4) . . . . ?
C8 C9 C14 C16 58.1(5) . . . . ?
C29 N3 C22 C23 89.2(4) . . . . ?
In2 N3 C22 C23 -143.7(3) . . . . ?
C29 N3 C22 C27 -147.8(3) . . . . ?
In2 N3 C22 C27 -20.7(4) . . . . ?
N3 C22 C23 C24 -176.0(3) . . . . ?
C27 C22 C23 C24 59.9(4) . . . . ?
C22 C23 C24 C25 -55.9(4) . . . . ?
C23 C24 C25 C26 53.9(5) . . . . ?
C24 C25 C26 C27 -55.8(5) . . . . ?
C41 N4 C27 C22 -167.7(3) . . . . ?
C42 N4 C27 C22 70.6(4) . . . . ?
In2 N4 C27 C22 -47.4(3) . . . . ?
C41 N4 C27 C26 67.9(4) . . . . ?
C42 N4 C27 C26 -53.8(4) . . . . ?
In2 N4 C27 C26 -171.8(3) . . . . ?
N3 C22 C27 N4 47.0(4) . . . . ?
C23 C22 C27 N4 170.8(3) . . . . ?
N3 C22 C27 C26 175.1(3) . . . . ?
C23 C22 C27 C26 -61.1(4) . . . . ?
C25 C26 C27 N4 -174.7(3) . . . . ?
C25 C26 C27 C22 59.2(4) . . . . ?
C22 N3 C29 C35 67.1(4) . . . . ?
In2 N3 C29 C35 -62.5(4) . . . . ?
In2 O2 C30 C35 -42.3(5) . . . . ?
In2 O2 C30 C31 138.6(3) . . . . ?
O2 C30 C31 C32 -176.6(3) . . . . ?
C35 C30 C31 C32 4.3(5) . . . . ?
O2 C30 C31 C36 5.6(5) . . . . ?
C35 C30 C31 C36 -173.5(3) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C36 C31 C32 C33 177.1(4) . . . . ?
C31 C32 C33 C34 -2.3(6) . . . . ?
C31 C32 C33 C40 -179.3(4) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C40 C33 C34 C35 178.7(4) . . . . ?
C33 C34 C35 C30 1.9(6) . . . . ?
C33 C34 C35 C29 -175.8(4) . . . . ?
O2 C30 C35 C34 175.9(3) . . . . ?
C31 C30 C35 C34 -5.0(5) . . . . ?
O2 C30 C35 C29 -6.4(5) . . . . ?
C31 C30 C35 C29 172.7(3) . . . . ?
N3 C29 C35 C34 -117.2(4) . . . . ?
N3 C29 C35 C30 65.1(4) . . . . ?
C32 C31 C36 C39 -120.5(4) . . . . ?
C30 C31 C36 C39 57.3(5) . . . . ?
C32 C31 C36 C38 117.9(4) . . . . ?
C30 C31 C36 C38 -64.4(4) . . . . ?
C32 C31 C36 C37 -1.4(5) . . . . ?
C30 C31 C36 C37 176.3(3) . . . . ?
In1 O3 C43 C44 -93.3(3) . . . . ?
In2 O3 C43 C44 110.2(3) . . . . ?
O3 C43 C44 C49 119.9(4) . . . . ?
O3 C43 C44 C45 -62.4(5) . . . . ?
C49 C44 C45 C46 -1.1(6) . . . . ?
C43 C44 C45 C46 -178.8(4) . . . . ?
C44 C45 C46 C47 1.3(7) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C47 C48 C49 C44 0.9(7) . . . . ?
C45 C44 C49 C48 0.0(6) . . . . ?
C43 C44 C49 C48 177.7(4) . . . . ?
C130 C125 C126 C127 -0.6(7) . . . . ?
C131 C125 C126 C127 178.1(5) . . . . ?
C125 C126 C127 C128 -0.5(8) . . . . ?
C126 C127 C128 C129 1.5(8) . . . . ?
C127 C128 C129 C130 -1.4(8) . . . . ?
C126 C125 C130 C129 0.7(7) . . . . ?
C131 C125 C130 C129 -178.1(4) . . . . ?
C128 C129 C130 C125 0.3(7) . . . . ?
C137 C132 C133 C134 -1.2(19) . . . . ?
C138 C132 C133 C134 -178.6(10) . . . . ?
C132 C133 C134 C135 2.1(18) . . . . ?
C133 C134 C135 C136 -2.5(18) . . . . ?
C134 C135 C136 C137 2(2) . . . . ?
C133 C132 C137 C136 1(3) . . . . ?
C138 C132 C137 C136 178.1(13) . . . . ?
C135 C136 C137 C132 -1(3) . . . . ?
C144 C139 C140 C141 6(5) . . . . ?
C145 C139 C140 C141 -176(3) . . . . ?
C139 C140 C141 C142 -4(5) . . . . ?
C140 C141 C142 C143 0(3) . . . . ?
C141 C142 C143 C144 0.6(19) . . . . ?
C140 C139 C144 C143 -5(3) . . . . ?
C145 C139 C144 C143 176.7(17) . . . . ?
C142 C143 C144 C139 2(3) . . . . ?
C123 C118 C119 C120 -1.1(9) . . . . ?
C124 C118 C119 C120 178.5(6) . . . . ?
C118 C119 C120 C121 0.8(9) . . . . ?
C119 C120 C121 C122 -0.3(9) . . . . ?
C120 C121 C122 C123 0.1(10) . . . . ?
C121 C122 C123 C118 -0.4(9) . . . . ?
C119 C118 C123 C122 0.9(9) . . . . ?
C124 C118 C123 C122 -178.8(6) . . . . ?
C102 C97 C98 C99 -0.4(6) . . . . ?
C103 C97 C98 C99 179.2(4) . . . . ?
C97 C98 C99 C100 -0.2(7) . . . . ?
C98 C99 C100 C101 0.7(7) . . . . ?
C99 C100 C101 C102 -0.6(7) . . . . ?
C98 C97 C102 C101 0.5(6) . . . . ?
C103 C97 C102 C101 -179.1(4) . . . . ?
C100 C101 C102 C97 0.0(7) . . . . ?
C109 C104 C105 C106 1.6(8) . . . . ?
C110 C104 C105 C106 -177.1(5) . . . . ?
C104 C105 C106 C107 -1.3(10) . . . . ?
C105 C106 C107 C108 0.2(11) . . . . ?
C106 C107 C108 C109 0.5(11) . . . . ?
C107 C108 C109 C104 -0.1(9) . . . . ?
C105 C104 C109 C108 -1.0(8) . . . . ?
C110 C104 C109 C108 177.8(5) . . . . ?
C116 C111 C112 C113 -0.4(7) . . . . ?
C117 C111 C112 C113 179.7(4) . . . . ?
C111 C112 C113 C114 -1.2(7) . . . . ?
C112 C113 C114 C115 2.0(8) . . . . ?
C113 C114 C115 C116 -1.1(8) . . . . ?
C112 C111 C116 C115 1.3(7) . . . . ?
C117 C111 C116 C115 -178.8(5) . . . . ?
C114 C115 C116 C111 -0.5(8) . . . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.084

_shelxl_version_number           2012-9


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_pm134
_database_code_depnum_ccdc_archive 'CCDC 1056401'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H91 Cl3 In2 N4 O5, 1.0(C7 H8)'
_chemical_formula_sum            'C62 H97 Cl3 In2 N4 O5'
_chemical_formula_weight         1314.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.169(3)
_cell_length_b                   15.269(4)
_cell_length_c                   18.288(5)
_cell_angle_alpha                81.554(7)
_cell_angle_beta                 80.349(6)
_cell_angle_gamma                74.877(6)
_cell_volume                     3215.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.6801
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68410
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.136
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14748
_reflns_number_gt                11156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0223P)²+11.6696P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14748
_refine_ls_number_parameters     824
_refine_ls_number_restraints     1420
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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
C1 C 0.8126(3) 0.3351(3) 0.6511(3) 0.0396(11) Uani 1 1 d . U . . .
H1 H 0.8222 0.2690 0.6699 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8794(4) 0.3419(4) 0.5733(3) 0.0580(15) Uani 1 1 d . U . . .
H2A H 0.8652 0.4067 0.5520 0.070 Uiso 1 1 calc R U . . .
H2B H 0.8518 0.3081 0.5408 0.070 Uiso 1 1 calc R U . . .
C3 C 1.0095(4) 0.3027(5) 0.5746(3) 0.074(2) Uani 1 1 d . U . . .
H3A H 1.0250 0.2366 0.5916 0.089 Uiso 1 1 calc R U . . .
H3B H 1.0513 0.3109 0.5237 0.089 Uiso 1 1 calc R U . . .
C4 C 1.0514(4) 0.3523(5) 0.6276(3) 0.073(2) Uani 1 1 d . U . . .
H4A H 1.1346 0.3265 0.6294 0.088 Uiso 1 1 calc R U . . .
H4B H 1.0398 0.4178 0.6088 0.088 Uiso 1 1 calc R U . . .
C5 C 0.9864(4) 0.3423(4) 0.7052(3) 0.0522(13) Uani 1 1 d . U . . .
H5A H 1.0145 0.3746 0.7386 0.063 Uiso 1 1 calc R U . . .
H5B H 1.0014 0.2769 0.7248 0.063 Uiso 1 1 calc R U . . .
C6 C 0.8567(3) 0.3809(3) 0.7059(3) 0.0379(10) Uani 1 1 d . U . . .
H6 H 0.8441 0.4473 0.6873 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6290(3) 0.3258(3) 0.6122(2) 0.0260(8) Uani 1 1 d . U . . .
H7A H 0.6568 0.3309 0.5580 0.031 Uiso 1 1 calc R U . . .
H7B H 0.5454 0.3540 0.6189 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6284(3) 0.1976(3) 0.7185(2) 0.0280(8) Uani 1 1 d . U . . .
C9 C 0.6461(3) 0.1020(3) 0.7414(2) 0.0310(8) Uani 1 1 d . U . . .
C10 C 0.6848(4) 0.0435(3) 0.6850(3) 0.0391(10) Uani 1 1 d . U . . .
H10 H 0.6990 -0.0203 0.6999 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7039(4) 0.0716(3) 0.6094(3) 0.0423(11) Uani 1 1 d . U . . .
C12 C 0.6859(4) 0.1644(3) 0.5889(2) 0.0332(9) Uani 1 1 d . U . . .
H12 H 0.6991 0.1863 0.5376 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6489(3) 0.2266(3) 0.6419(2) 0.0271(8) Uani 1 1 d . U . . .
C14 C 0.6242(4) 0.0645(3) 0.8236(3) 0.0342(9) Uani 1 1 d . U . . .
C15 C 0.7049(4) 0.0898(3) 0.8691(2) 0.0361(10) Uani 1 1 d . U . . .
H15A H 0.6950 0.0609 0.9205 0.054 Uiso 1 1 calc R U . . .
H15B H 0.6865 0.1562 0.8693 0.054 Uiso 1 1 calc R U . . .
H15C H 0.7848 0.0684 0.8465 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6468(4) -0.0400(3) 0.8338(3) 0.0435(11) Uani 1 1 d . U . . .
H16A H 0.6276 -0.0609 0.8865 0.065 Uiso 1 1 calc R U . . .
H16B H 0.7281 -0.0667 0.8174 0.065 Uiso 1 1 calc R U . . .
H16C H 0.5992 -0.0591 0.8039 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4997(4) 0.1027(3) 0.8572(3) 0.0446(11) Uani 1 1 d . U . . .
H17A H 0.4888 0.0795 0.9102 0.067 Uiso 1 1 calc R U . . .
H17B H 0.4477 0.0835 0.8308 0.067 Uiso 1 1 calc R U . . .
H17C H 0.4829 0.1695 0.8522 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7510(6) 0.0021(3) 0.5513(3) 0.0642(16) Uani 1 1 d . U . . .
C19 C 0.8742(6) -0.0459(4) 0.5614(4) 0.083(2) Uani 1 1 d . U . . .
H19A H 0.8775 -0.0732 0.6132 0.125 Uiso 1 1 calc R U . . .
H19B H 0.9220 -0.0017 0.5496 0.125 Uiso 1 1 calc R U . . .
H19C H 0.9028 -0.0939 0.5279 0.125 Uiso 1 1 calc R U . . .
C20 C 0.7488(8) 0.0469(4) 0.4710(3) 0.094(3) Uani 1 1 d . U . . .
H20A H 0.6691 0.0752 0.4628 0.141 Uiso 1 1 calc R U . . .
H20B H 0.7829 0.0005 0.4366 0.141 Uiso 1 1 calc R U . . .
H20C H 0.7928 0.0936 0.4622 0.141 Uiso 1 1 calc R U . . .
C21 C 0.6829(7) -0.0712(4) 0.5651(4) 0.091(2) Uani 1 1 d . U . . .
H21A H 0.6821 -0.0983 0.6171 0.137 Uiso 1 1 calc R U . . .
H21B H 0.7190 -0.1186 0.5319 0.137 Uiso 1 1 calc R U . . .
H21C H 0.6039 -0.0436 0.5551 0.137 Uiso 1 1 calc R U . . .
C22 C 0.8217(4) 0.2830(3) 0.8249(3) 0.0418(11) Uani 1 1 d . U . . .
H22A H 0.7664 0.2799 0.8702 0.063 Uiso 1 1 calc R U . . .
H22B H 0.8987 0.2739 0.8385 0.063 Uiso 1 1 calc R U . . .
H22C H 0.8215 0.2352 0.7945 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8029(4) 0.4436(3) 0.8267(3) 0.0386(10) Uani 1 1 d . U . . .
H23A H 0.7526 0.4417 0.8744 0.058 Uiso 1 1 calc R U . . .
H23B H 0.7824 0.5044 0.7993 0.058 Uiso 1 1 calc R U . . .
H23C H 0.8830 0.4301 0.8359 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3355(4) 0.7000(2) 0.8686(2) 0.0307(9) Uani 1 1 d . U . . .
H24 H 0.2518 0.7308 0.8721 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3731(4) 0.6959(3) 0.9447(2) 0.0377(10) Uani 1 1 d . U . . .
H25A H 0.3272 0.6616 0.9824 0.045 Uiso 1 1 calc R U . . .
H25B H 0.4548 0.6621 0.9431 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3594(5) 0.7898(3) 0.9688(3) 0.0478(12) Uani 1 1 d . U . . .
H26A H 0.3920 0.7833 1.0160 0.057 Uiso 1 1 calc R U . . .
H26B H 0.2767 0.8205 0.9779 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4205(5) 0.8477(3) 0.9087(3) 0.0463(12) Uani 1 1 d . U . . .
H27A H 0.5044 0.8209 0.9041 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4057 0.9100 0.9235 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3793(4) 0.8531(3) 0.8335(2) 0.0396(10) Uani 1 1 d . U . . .
H28A H 0.4206 0.8905 0.7955 0.048 Uiso 1 1 calc R U . . .
H28B H 0.2962 0.8828 0.8373 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4008(4) 0.7572(3) 0.8096(2) 0.0306(9) Uani 1 1 d . U . . .
H29 H 0.4846 0.7282 0.8097 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2620(3) 0.5600(2) 0.8854(2) 0.0297(9) Uani 1 1 d . U . . .
H30A H 0.2623 0.5545 0.9400 0.036 Uiso 1 1 calc R U . . .
H30B H 0.2818 0.4975 0.8703 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1180(3) 0.6268(3) 0.7941(3) 0.0372(10) Uani 1 1 d . U . . .
C32 C 0.0019(4) 0.6643(3) 0.7808(3) 0.0452(11) Uani 1 1 d . U . . .
C33 C -0.0802(4) 0.6823(3) 0.8430(3) 0.0561(13) Uani 1 1 d . U . . .
H33 H -0.1575 0.7083 0.8346 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0579(4) 0.6653(3) 0.9165(3) 0.0529(13) Uani 1 1 d . U . . .
C35 C 0.0558(4) 0.6281(3) 0.9281(3) 0.0449(12) Uani 1 1 d . U . . .
H35 H 0.0748 0.6161 0.9775 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1428(3) 0.6081(2) 0.8680(3) 0.0347(9) Uani 1 1 d . U . . .
C37 C -0.0305(4) 0.6787(3) 0.7016(3) 0.0512(12) Uani 1 1 d . U . . .
C38 C 0.0357(4) 0.7422(3) 0.6489(3) 0.0486(12) Uani 1 1 d . U . . .
H38A H 0.0246 0.7991 0.6710 0.073 Uiso 1 1 calc R U . . .
H38B H 0.0066 0.7559 0.6006 0.073 Uiso 1 1 calc R U . . .
H38C H 0.1177 0.7119 0.6417 0.073 Uiso 1 1 calc R U . . .
C39 C -0.0017(4) 0.5867(3) 0.6702(3) 0.0575(14) Uani 1 1 d . U . . .
H39A H -0.0253 0.5956 0.6205 0.086 Uiso 1 1 calc R U . . .
H39B H -0.0425 0.5455 0.7033 0.086 Uiso 1 1 calc R U . . .
H39C H 0.0813 0.5602 0.6668 0.086 Uiso 1 1 calc R U . . .
C40 C -0.1590(4) 0.7210(4) 0.6994(4) 0.0702(18) Uani 1 1 d . U . . .
H40A H -0.1810 0.7793 0.7207 0.105 Uiso 1 1 calc R U . . .
H40B H -0.2034 0.6794 0.7285 0.105 Uiso 1 1 calc R U . . .
H40C H -0.1747 0.7312 0.6476 0.105 Uiso 1 1 calc R U . . .
C41 C -0.1615(7) 0.6786(5) 0.9751(5) 0.0418(18) Uani 0.648(8) 1 d . U P A 1
C42 C -0.1225(12) 0.6487(9) 1.0523(6) 0.044(2) Uani 0.648(8) 1 d . U P A 1
H42A H -0.1890 0.6622 1.0909 0.067 Uiso 0.648(8) 1 calc R U P A 1
H42B H -0.0662 0.6819 1.0584 0.067 Uiso 0.648(8) 1 calc R U P A 1
H42C H -0.0874 0.5830 1.0570 0.067 Uiso 0.648(8) 1 calc R U P A 1
C43 C -0.2497(7) 0.6274(6) 0.9669(5) 0.051(2) Uani 0.648(8) 1 d . U P A 1
H43A H -0.3126 0.6373 1.0082 0.076 Uiso 0.648(8) 1 calc R U P A 1
H43B H -0.2131 0.5620 0.9676 0.076 Uiso 0.648(8) 1 calc R U P A 1
H43C H -0.2801 0.6499 0.9194 0.076 Uiso 0.648(8) 1 calc R U P A 1
C44 C -0.2185(8) 0.7823(5) 0.9702(5) 0.058(3) Uani 0.648(8) 1 d . U P A 1
H44A H -0.2845 0.7940 1.0094 0.087 Uiso 0.648(8) 1 calc R U P A 1
H44B H -0.2445 0.8029 0.9213 0.087 Uiso 0.648(8) 1 calc R U P A 1
H44C H -0.1626 0.8155 0.9769 0.087 Uiso 0.648(8) 1 calc R U P A 1
C45 C 0.4598(4) 0.7895(3) 0.6758(2) 0.0362(10) Uani 1 1 d . U . . .
H45A H 0.5376 0.7563 0.6851 0.054 Uiso 1 1 calc R U . . .
H45B H 0.4501 0.8547 0.6786 0.054 Uiso 1 1 calc R U . . .
H45C H 0.4480 0.7803 0.6260 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2585(4) 0.8107(3) 0.7190(3) 0.0406(11) Uani 1 1 d . U . . .
H46A H 0.2003 0.7925 0.7579 0.061 Uiso 1 1 calc R U . . .
H46B H 0.2435 0.8012 0.6701 0.061 Uiso 1 1 calc R U . . .
H46C H 0.2553 0.8753 0.7199 0.061 Uiso 1 1 calc R U . . .
C47 C 0.3415(3) 0.4000(2) 0.7478(2) 0.0278(8) Uani 1 1 d . U . . .
H47A H 0.2643 0.4404 0.7598 0.033 Uiso 1 1 calc R U . . .
H47B H 0.3585 0.3561 0.7924 0.033 Uiso 1 1 calc R U . . .
C48 C 0.3403(3) 0.3480(2) 0.6837(2) 0.0286(8) Uani 1 1 d . U . . .
C49 C 0.3290(3) 0.3924(2) 0.6128(2) 0.0262(8) Uani 1 1 d . U . . .
H49 H 0.3190 0.4567 0.6046 0.031 Uiso 1 1 calc R U . . .
C50 C 0.3319(3) 0.3440(3) 0.5529(3) 0.0344(9) Uani 1 1 d . U . . .
C51 C 0.3449(4) 0.2510(3) 0.5655(3) 0.0486(12) Uani 1 1 d . U . . .
H51 H 0.3490 0.2177 0.5247 0.058 Uiso 1 1 calc R U . . .
C52 C 0.3520(5) 0.2055(3) 0.6353(4) 0.0588(14) Uani 1 1 d . U . . .
C53 C 0.3504(4) 0.2542(3) 0.6947(3) 0.0510(13) Uani 1 1 d . U . . .
H53 H 0.3564 0.2229 0.7433 0.061 Uiso 1 1 calc R U . . .
C54 C 0.3156(5) 0.3925(4) 0.4761(3) 0.0519(13) Uani 1 1 d . U . . .
H54A H 0.3507 0.3492 0.4386 0.062 Uiso 1 1 calc R U . . .
H54B H 0.2324 0.4136 0.4723 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3749(9) 0.1033(5) 0.6351(6) 0.052(2) Uani 0.648(8) 1 d . U P A 1
H55A H 0.3023 0.0870 0.6323 0.063 Uiso 0.648(8) 1 calc R U P A 1
H55B H 0.4293 0.0846 0.5902 0.063 Uiso 0.648(8) 1 calc R U P A 1
N1 N 0.6883(3) 0.3770(2) 0.6500(2) 0.0288(7) Uani 1 1 d . U . . .
N2 N 0.7889(3) 0.3740(2) 0.78139(19) 0.0303(7) Uani 1 1 d . U . . .
N3 N 0.3513(3) 0.6075(2) 0.84755(19) 0.0264(7) Uani 1 1 d . U . . .
N4 N 0.3743(3) 0.7547(2) 0.73297(19) 0.0304(7) Uani 1 1 d . U . . .
O1 O 0.5918(2) 0.25713(17) 0.76974(16) 0.0289(6) Uani 1 1 d . U . . .
O2 O 0.1998(2) 0.60591(18) 0.73602(17) 0.0341(7) Uani 1 1 d . U . . .
O3 O 0.4253(2) 0.45425(16) 0.73118(14) 0.0240(5) Uani 1 1 d . U . . .
O4 O 0.3657(3) 0.4683(2) 0.46007(18) 0.0502(9) Uani 1 1 d . U . . .
H4 H 0.3546 0.4939 0.4171 0.075 Uiso 1 1 calc R U . . .
O5 O 0.4209(6) 0.0559(4) 0.6989(4) 0.061(2) Uani 0.648(8) 1 d . U P A 1
H5 H 0.4315 -0.0005 0.6974 0.092 Uiso 0.648(8) 1 calc R U P A 1
Cl1 Cl 0.52973(8) 0.40759(6) 0.89425(5) 0.0295(2) Uani 1 1 d . U . . .
Cl2 Cl 0.37942(10) 0.63392(7) 0.58864(6) 0.0379(2) Uani 1 1 d . U . . .
Cl3 Cl 0.59377(8) 0.56993(6) 0.72820(6) 0.0307(2) Uani 1 1 d . U . . .
In1 In 0.59456(2) 0.39433(2) 0.76312(2) 0.02406(7) Uani 1 1 d . U . . .
In2 In 0.37389(2) 0.60203(2) 0.72316(2) 0.02574(7) Uani 1 1 d . U . . .
O5A O 0.4274(10) 0.0463(7) 0.6468(11) 0.073(4) Uani 0.352(8) 1 d . U P A 2
H5AA H 0.4284 -0.0079 0.6644 0.109 Uiso 0.352(8) 1 calc R U P A 2
C55A C 0.3256(16) 0.1062(9) 0.6799(12) 0.052(2) Uani 0.352(8) 1 d . U P A 2
H55C H 0.3220 0.1030 0.7347 0.063 Uiso 0.352(8) 1 calc R U P A 2
H55D H 0.2547 0.0948 0.6676 0.063 Uiso 0.352(8) 1 calc R U P A 2
C41A C -0.1422(14) 0.7029(11) 0.9975(10) 0.0418(18) Uani 0.352(8) 1 d . U P A 2
C44A C -0.1668(16) 0.8063(11) 1.0005(12) 0.065(5) Uani 0.352(8) 1 d . U P A 2
H44D H -0.1889 0.8385 0.9528 0.097 Uiso 0.352(8) 1 calc R U P A 2
H44E H -0.0977 0.8218 1.0101 0.097 Uiso 0.352(8) 1 calc R U P A 2
H44F H -0.2295 0.8246 1.0407 0.097 Uiso 0.352(8) 1 calc R U P A 2
C43A C -0.2533(14) 0.6784(14) 0.9902(11) 0.064(4) Uani 0.352(8) 1 d . U P A 2
H43D H -0.2843 0.7131 0.9456 0.096 Uiso 0.352(8) 1 calc R U P A 2
H43E H -0.3094 0.6933 1.0344 0.096 Uiso 0.352(8) 1 calc R U P A 2
H43F H -0.2376 0.6129 0.9858 0.096 Uiso 0.352(8) 1 calc R U P A 2
C42A C -0.102(3) 0.656(2) 1.0699(16) 0.065(6) Uani 0.352(8) 1 d . U P A 2
H42D H -0.0406 0.6812 1.0806 0.098 Uiso 0.352(8) 1 calc R U P A 2
H42E H -0.0720 0.5903 1.0659 0.098 Uiso 0.352(8) 1 calc R U P A 2
H42F H -0.1661 0.6654 1.1104 0.098 Uiso 0.352(8) 1 calc R U P A 2
H1A H 0.684(3) 0.422(2) 0.6236(19) 0.004(9) Uiso 1 1 d . . . . .
H3 H 0.409(4) 0.575(3) 0.859(2) 0.025(12) Uiso 1 1 d . . . . .
C62A C 0.0093(11) 1.0166(10) 0.7221(5) 0.087(6) Uani 0.416(8) 1 d G U P B 1
H62A H -0.0680 1.0566 0.7213 0.131 Uiso 0.416(8) 1 calc R U P B 1
H62B H 0.0073 0.9541 0.7170 0.131 Uiso 0.416(8) 1 calc R U P B 1
H62C H 0.0617 1.0379 0.6806 0.131 Uiso 0.416(8) 1 calc R U P B 1
C56A C 0.0507(7) 1.0186(6) 0.7949(4) 0.054(3) Uani 0.416(8) 1 d G U P B 1
C61A C 0.1202(8) 1.0769(6) 0.8005(5) 0.064(4) Uani 0.416(8) 1 d G U P B 1
H61A H 0.1400 1.1166 0.7582 0.076 Uiso 0.416(8) 1 calc R U P B 1
C60A C 0.1609(8) 1.0774(7) 0.8674(6) 0.076(4) Uani 0.416(8) 1 d G U P B 1
H60A H 0.2079 1.1173 0.8702 0.091 Uiso 0.416(8) 1 calc R U P B 1
C59A C 0.1324(9) 1.0195(8) 0.9302(5) 0.085(5) Uani 0.416(8) 1 d G U P B 1
H59A H 0.1601 1.0196 0.9758 0.102 Uiso 0.416(8) 1 calc R U P B 1
C58A C 0.0630(10) 0.9613(8) 0.9256(4) 0.084(5) Uani 0.416(8) 1 d G U P B 1
H58A H 0.0431 0.9218 0.9681 0.101 Uiso 0.416(8) 1 calc R U P B 1
C57A C 0.0225(8) 0.9611(6) 0.8585(5) 0.072(4) Uani 0.416(8) 1 d G U P B 1
H57A H -0.0248 0.9213 0.8560 0.087 Uiso 0.416(8) 1 calc R U P B 1
C62B C 0.0072(12) 1.0919(7) 0.6861(5) 0.072(5) Uani 0.367(7) 1 d G U P C 2
H62D H 0.0422 1.0550 0.6449 0.108 Uiso 0.367(7) 1 calc R U P C 2
H62E H 0.0453 1.1417 0.6834 0.108 Uiso 0.367(7) 1 calc R U P C 2
H62F H -0.0747 1.1174 0.6825 0.108 Uiso 0.367(7) 1 calc R U P C 2
C56B C 0.0207(7) 1.0330(5) 0.7594(4) 0.054(3) Uani 0.367(7) 1 d G U P C 2
C57B C -0.0085(10) 0.9486(6) 0.7722(5) 0.062(3) Uani 0.367(7) 1 d G U P C 2
H57B H -0.0355 0.9276 0.7338 0.074 Uiso 0.367(7) 1 calc R U P C 2
C58B C 0.0015(11) 0.8948(5) 0.8406(6) 0.057(3) Uani 0.367(7) 1 d G U P C 2
H58B H -0.0188 0.8378 0.8483 0.069 Uiso 0.367(7) 1 calc R U P C 2
C59B C 0.0411(9) 0.9246(6) 0.8976(5) 0.059(4) Uani 0.367(7) 1 d G U P C 2
H59B H 0.0478 0.8881 0.9442 0.070 Uiso 0.367(7) 1 calc R U P C 2
C60B C 0.0709(9) 1.0084(6) 0.8855(5) 0.060(4) Uani 0.367(7) 1 d G U P C 2
H60B H 0.0981 1.0291 0.9240 0.073 Uiso 0.367(7) 1 calc R U P C 2
C61B C 0.0608(8) 1.0619(5) 0.8171(5) 0.054(4) Uani 0.367(7) 1 d G U P C 2
H61B H 0.0814 1.1187 0.8094 0.064 Uiso 0.367(7) 1 calc R U P C 2
C62C C 0.1672(14) 1.1047(10) 0.8415(8) 0.074(8) Uani 0.220(7) 1 d G U P D 3
H62G H 0.2408 1.0950 0.8087 0.111 Uiso 0.220(7) 1 calc R U P D 3
H62H H 0.1813 1.0932 0.8936 0.111 Uiso 0.220(7) 1 calc R U P D 3
H62I H 0.1233 1.1678 0.8314 0.111 Uiso 0.220(7) 1 calc R U P D 3
C56C C 0.1000(15) 1.0401(11) 0.8272(11) 0.053(5) Uani 0.220(7) 1 d G U P D 3
C57C C 0.0626(16) 1.0595(10) 0.7575(10) 0.054(3) Uani 0.220(7) 1 d G U P D 3
H57C H 0.0808 1.1092 0.7241 0.064 Uiso 0.220(7) 1 calc R U P D 3
C58C C -0.0015(17) 1.0064(12) 0.7366(9) 0.054(5) Uani 0.220(7) 1 d G U P D 3
H58C H -0.0270 1.0197 0.6890 0.065 Uiso 0.220(7) 1 calc R U P D 3
C59C C -0.0282(18) 0.9338(13) 0.7855(12) 0.062(3) Uani 0.220(7) 1 d G U P D 3
H59C H -0.0719 0.8975 0.7712 0.074 Uiso 0.220(7) 1 calc R U P D 3
C60C C 0.0092(19) 0.9143(12) 0.8552(10) 0.057(3) Uani 0.220(7) 1 d G U P D 3
H60C H -0.0090 0.8647 0.8885 0.069 Uiso 0.220(7) 1 calc R U P D 3
C61C C 0.0733(17) 0.9675(12) 0.8760(9) 0.054(5) Uani 0.220(7) 1 d G U P D 3
H61C H 0.0988 0.9542 0.9236 0.064 Uiso 0.220(7) 1 calc R U P D 3


_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
C1 N1 1.482(5) . ?
C1 C2 1.520(7) . ?
C1 C6 1.538(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.543(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.536(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.490(5) . ?
C6 H6 1.0000 . ?
C7 N1 1.495(5) . ?
C7 C13 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.342(4) . ?
C8 C13 1.407(6) . ?
C8 C9 1.428(5) . ?
C9 C10 1.405(6) . ?
C9 C14 1.534(6) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 C18 1.546(6) . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C14 C17 1.531(6) . ?
C14 C16 1.535(6) . ?
C14 C15 1.541(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.517(9) . ?
C18 C21 1.528(9) . ?
C18 C20 1.528(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.488(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N2 1.498(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N3 1.474(5) . ?
C24 C25 1.525(6) . ?
C24 C29 1.535(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.521(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.534(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N4 1.498(5) . ?
C29 H29 1.0000 . ?
C30 N3 1.483(5) . ?
C30 C36 1.509(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O2 1.342(5) . ?
C31 C36 1.407(7) . ?
C31 C32 1.427(6) . ?
C32 C33 1.392(7) . ?
C32 C37 1.534(8) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 C41 1.502(9) . ?
C34 C41A 1.735(17) . ?
C35 C36 1.401(6) . ?
C35 H35 0.9500 . ?
C37 C39 1.528(8) . ?
C37 C40 1.533(7) . ?
C37 C38 1.545(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.521(12) . ?
C41 C42 1.532(14) . ?
C41 C44 1.549(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N4 1.490(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N4 1.486(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O3 1.443(4) . ?
C47 C48 1.513(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.383(6) . ?
C48 C53 1.391(5) . ?
C49 C50 1.398(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 C54 1.508(7) . ?
C51 C52 1.367(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(7) . ?
C52 C55 1.513(8) . ?
C52 C55A 1.694(17) . ?
C53 H53 0.9500 . ?
C54 O4 1.416(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O5 1.399(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N1 In1 2.205(4) . ?
N1 H1A 0.77(3) . ?
N2 In1 2.378(3) . ?
N3 In2 2.257(3) . ?
N3 H3 0.79(4) . ?
N4 In2 2.366(3) . ?
O1 In1 2.089(3) . ?
O2 In2 2.078(3) . ?
O3 In1 2.164(3) . ?
O3 In2 2.168(2) . ?
O4 H4 0.8400 . ?
O5 H5 0.8400 . ?
Cl1 In1 2.4165(12) . ?
Cl2 In2 2.4297(13) . ?
Cl3 In2 2.6066(12) . ?
Cl3 In1 2.6613(12) . ?
O5A C55A 1.43(2) . ?
O5A H5AA 0.8400 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C41A C42A 1.51(3) . ?
C41A C43A 1.53(2) . ?
C41A C44A 1.54(2) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C62A C56A 1.5072 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C56A C57A 1.4023 . ?
C56A C61A 1.4026 . ?
C61A C60A 1.3959 . ?
C61A H61A 0.9500 . ?
C60A C59A 1.3966 . ?
C60A H60A 0.9500 . ?
C59A C58A 1.3961 . ?
C59A H59A 0.9500 . ?
C58A C57A 1.3963 . ?
C58A H58A 0.9500 . ?
C57A H57A 0.9500 . ?
C62B C56B 1.5072 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C56B C57B 1.4020 . ?
C56B C61B 1.4021 . ?
C57B C58B 1.3964 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3963 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3968 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3961 . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62C C56C 1.510(14) . ?
C62C H62G 0.9800 . ?
C62C H62H 0.9800 . ?
C62C H62I 0.9800 . ?
C56C C57C 1.3900 . ?
C56C C61C 1.3900 . ?
C57C C58C 1.3900 . ?
C57C H57C 0.9500 . ?
C58C C59C 1.3900 . ?
C58C H58C 0.9500 . ?
C59C C60C 1.3900 . ?
C59C H59C 0.9500 . ?
C60C C61C 1.3900 . ?
C60C H60C 0.9500 . ?
C61C H61C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.3(4) . . ?
N1 C1 C6 108.7(3) . . ?
C2 C1 C6 112.0(4) . . ?
N1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C6 C1 H1 108.2 . . ?
C1 C2 C3 111.5(5) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 109.4(4) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 110.4(5) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.8(5) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 C5 113.9(4) . . ?
N2 C6 C1 110.8(3) . . ?
C5 C6 C1 110.0(3) . . ?
N2 C6 H6 107.3 . . ?
C5 C6 H6 107.3 . . ?
C1 C6 H6 107.3 . . ?
N1 C7 C13 112.7(3) . . ?
N1 C7 H7A 109.0 . . ?
C13 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C13 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O1 C8 C13 121.9(3) . . ?
O1 C8 C9 119.7(4) . . ?
C13 C8 C9 118.4(3) . . ?
C10 C9 C8 116.9(4) . . ?
C10 C9 C14 121.2(4) . . ?
C8 C9 C14 121.9(3) . . ?
C11 C10 C9 125.0(4) . . ?
C11 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C12 C11 C10 116.8(4) . . ?
C12 C11 C18 121.5(5) . . ?
C10 C11 C18 121.6(4) . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 121.6(4) . . ?
C12 C13 C7 116.2(4) . . ?
C8 C13 C7 122.2(3) . . ?
C17 C14 C16 107.5(4) . . ?
C17 C14 C9 111.1(4) . . ?
C16 C14 C9 112.0(4) . . ?
C17 C14 C15 108.8(4) . . ?
C16 C14 C15 106.9(3) . . ?
C9 C14 C15 110.3(4) . . ?
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 . . ?
C19 C18 C21 106.9(5) . . ?
C19 C18 C20 108.4(6) . . ?
C21 C18 C20 109.6(5) . . ?
C19 C18 C11 108.8(4) . . ?
C21 C18 C11 110.1(5) . . ?
C20 C18 C11 112.8(4) . . ?
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 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 110.9(3) . . ?
N3 C24 C29 111.4(3) . . ?
C25 C24 C29 110.3(3) . . ?
N3 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C29 C24 H24 108.1 . . ?
C26 C25 C24 112.9(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 110.5(4) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.2(4) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 110.4(4) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N4 C29 C28 115.0(3) . . ?
N4 C29 C24 111.4(3) . . ?
C28 C29 C24 109.1(3) . . ?
N4 C29 H29 107.0 . . ?
C28 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
N3 C30 C36 113.4(3) . . ?
N3 C30 H30A 108.9 . . ?
C36 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
C36 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O2 C31 C36 121.6(4) . . ?
O2 C31 C32 119.1(4) . . ?
C36 C31 C32 119.2(4) . . ?
C33 C32 C31 116.9(5) . . ?
C33 C32 C37 122.1(4) . . ?
C31 C32 C37 120.9(4) . . ?
C34 C33 C32 125.1(5) . . ?
C34 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C33 C34 C35 116.9(4) . . ?
C33 C34 C41 115.9(6) . . ?
C35 C34 C41 126.8(6) . . ?
C33 C34 C41A 130.6(7) . . ?
C35 C34 C41A 111.1(8) . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 C30 117.8(4) . . ?
C31 C36 C30 121.2(4) . . ?
C39 C37 C40 107.3(5) . . ?
C39 C37 C32 109.4(4) . . ?
C40 C37 C32 112.6(5) . . ?
C39 C37 C38 108.5(5) . . ?
C40 C37 C38 107.3(4) . . ?
C32 C37 C38 111.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 C43 114.4(7) . . ?
C34 C41 C42 109.1(8) . . ?
C43 C41 C42 108.8(7) . . ?
C34 C41 C44 107.1(6) . . ?
C43 C41 C44 109.1(7) . . ?
C42 C41 C44 108.1(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 112.5(3) . . ?
O3 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
O3 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C53 118.3(4) . . ?
C49 C48 C47 120.9(3) . . ?
C53 C48 C47 120.8(4) . . ?
C48 C49 C50 121.0(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 119.1(5) . . ?
C51 C50 C54 119.7(4) . . ?
C49 C50 C54 121.1(4) . . ?
C52 C51 C50 121.3(5) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.1(4) . . ?
C51 C52 C55 112.2(6) . . ?
C53 C52 C55 128.2(6) . . ?
C51 C52 C55A 136.0(7) . . ?
C53 C52 C55A 102.3(8) . . ?
C48 C53 C52 121.0(5) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
O4 C54 C50 112.0(4) . . ?
O4 C54 H54A 109.2 . . ?
C50 C54 H54A 109.2 . . ?
O4 C54 H54B 109.2 . . ?
C50 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
O5 C55 C52 111.9(7) . . ?
O5 C55 H55A 109.2 . . ?
C52 C55 H55A 109.2 . . ?
O5 C55 H55B 109.2 . . ?
C52 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C1 N1 C7 114.2(3) . . ?
C1 N1 In1 112.2(3) . . ?
C7 N1 In1 107.9(2) . . ?
C1 N1 H1A 107(3) . . ?
C7 N1 H1A 101(3) . . ?
In1 N1 H1A 114(3) . . ?
C6 N2 C22 113.8(3) . . ?
C6 N2 C23 110.6(3) . . ?
C22 N2 C23 107.5(3) . . ?
C6 N2 In1 106.8(2) . . ?
C22 N2 In1 106.1(2) . . ?
C23 N2 In1 112.2(2) . . ?
C24 N3 C30 114.4(3) . . ?
C24 N3 In2 113.5(2) . . ?
C30 N3 In2 110.3(3) . . ?
C24 N3 H3 111(3) . . ?
C30 N3 H3 104(3) . . ?
In2 N3 H3 103(3) . . ?
C46 N4 C45 107.3(3) . . ?
C46 N4 C29 113.6(3) . . ?
C45 N4 C29 110.0(3) . . ?
C46 N4 In2 106.1(2) . . ?
C45 N4 In2 113.0(2) . . ?
C29 N4 In2 106.9(2) . . ?
C8 O1 In1 130.6(3) . . ?
C31 O2 In2 130.0(3) . . ?
C47 O3 In1 118.2(2) . . ?
C47 O3 In2 121.4(2) . . ?
In1 O3 In2 114.89(11) . . ?
C54 O4 H4 109.5 . . ?
C55 O5 H5 109.5 . . ?
In2 Cl3 In1 87.77(3) . . ?
O1 In1 O3 98.18(10) . . ?
O1 In1 N1 86.15(12) . . ?
O3 In1 N1 97.50(12) . . ?
O1 In1 N2 98.56(11) . . ?
O3 In1 N2 162.05(11) . . ?
N1 In1 N2 77.22(12) . . ?
O1 In1 Cl1 95.02(8) . . ?
O3 In1 Cl1 93.65(7) . . ?
N1 In1 Cl1 168.51(9) . . ?
N2 In1 Cl1 91.31(9) . . ?
O1 In1 Cl3 169.36(8) . . ?
O3 In1 Cl3 76.87(7) . . ?
N1 In1 Cl3 85.19(10) . . ?
N2 In1 Cl3 85.54(9) . . ?
Cl1 In1 Cl3 94.70(3) . . ?
O2 In2 O3 93.45(10) . . ?
O2 In2 N3 86.63(13) . . ?
O3 In2 N3 94.36(11) . . ?
O2 In2 N4 102.93(11) . . ?
O3 In2 N4 160.80(11) . . ?
N3 In2 N4 76.90(11) . . ?
O2 In2 Cl2 91.01(9) . . ?
O3 In2 Cl2 98.82(7) . . ?
N3 In2 Cl2 166.72(9) . . ?
N4 In2 Cl2 90.94(9) . . ?
O2 In2 Cl3 168.47(8) . . ?
O3 In2 Cl3 78.03(7) . . ?
N3 In2 Cl3 86.29(10) . . ?
N4 In2 Cl3 84.30(9) . . ?
Cl2 In2 Cl3 97.92(4) . . ?
C55A O5A H5AA 109.5 . . ?
O5A C55A C52 97.3(14) . . ?
O5A C55A H55C 112.3 . . ?
C52 C55A H55C 112.3 . . ?
O5A C55A H55D 112.3 . . ?
C52 C55A H55D 112.3 . . ?
H55C C55A H55D 109.9 . . ?
C42A C41A C43A 108.8(17) . . ?
C42A C41A C44A 107.9(18) . . ?
C43A C41A C44A 109.0(14) . . ?
C42A C41A C34 116.3(16) . . ?
C43A C41A C34 100.1(12) . . ?
C44A C41A C34 114.2(11) . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C56A C62A H62A 109.5 . . ?
C56A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C56A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C57A C56A C61A 118.1 . . ?
C57A C56A C62A 121.0 . . ?
C61A C56A C62A 120.9 . . ?
C60A C61A C56A 121.1 . . ?
C60A C61A H61A 119.5 . . ?
C56A C61A H61A 119.5 . . ?
C61A C60A C59A 120.1 . . ?
C61A C60A H60A 119.9 . . ?
C59A C60A H60A 119.9 . . ?
C58A C59A C60A 119.5 . . ?
C58A C59A H59A 120.3 . . ?
C60A C59A H59A 120.3 . . ?
C59A C58A C57A 120.1 . . ?
C59A C58A H58A 119.9 . . ?
C57A C58A H58A 119.9 . . ?
C58A C57A C56A 121.1 . . ?
C58A C57A H57A 119.5 . . ?
C56A C57A H57A 119.5 . . ?
C56B C62B H62D 109.5 . . ?
C56B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C56B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C57B C56B C61B 118.1 . . ?
C57B C56B C62B 120.9 . . ?
C61B C56B C62B 121.0 . . ?
C58B C57B C56B 121.1 . . ?
C58B C57B H57B 119.5 . . ?
C56B C57B H57B 119.5 . . ?
C59B C58B C57B 120.1 . . ?
C59B C58B H58B 119.9 . . ?
C57B C58B H58B 119.9 . . ?
C58B C59B C60B 119.4 . . ?
C58B C59B H59B 120.3 . . ?
C60B C59B H59B 120.3 . . ?
C61B C60B C59B 120.1 . . ?
C61B C60B H60B 119.9 . . ?
C59B C60B H60B 119.9 . . ?
C60B C61B C56B 121.1 . . ?
C60B C61B H61B 119.4 . . ?
C56B C61B H61B 119.5 . . ?
C56C C62C H62G 109.5 . . ?
C56C C62C H62H 109.5 . . ?
H62G C62C H62H 109.5 . . ?
C56C C62C H62I 109.5 . . ?
H62G C62C H62I 109.5 . . ?
H62H C62C H62I 109.5 . . ?
C57C C56C C61C 120.0 . . ?
C57C C56C C62C 113.4(13) . . ?
C61C C56C C62C 126.6(13) . . ?
C58C C57C C56C 120.0 . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C57C C58C C59C 120.0 . . ?
C57C C58C H58C 120.0 . . ?
C59C C58C H58C 120.0 . . ?
C60C C59C C58C 120.0 . . ?
C60C C59C H59C 120.0 . . ?
C58C C59C H59C 120.0 . . ?
C59C C60C C61C 120.0 . . ?
C59C C60C H60C 120.0 . . ?
C61C C60C H60C 120.0 . . ?
C60C C61C C56C 120.0 . . ?
C60C C61C H61C 120.0 . . ?
C56C C61C H61C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 177.2(4) . . . . ?
C6 C1 C2 C3 55.2(6) . . . . ?
C1 C2 C3 C4 -56.6(7) . . . . ?
C2 C3 C4 C5 58.1(8) . . . . ?
C3 C4 C5 C6 -59.0(7) . . . . ?
C4 C5 C6 N2 -179.1(4) . . . . ?
C4 C5 C6 C1 55.9(6) . . . . ?
N1 C1 C6 N2 56.1(5) . . . . ?
C2 C1 C6 N2 179.5(4) . . . . ?
N1 C1 C6 C5 -177.2(4) . . . . ?
C2 C1 C6 C5 -53.8(6) . . . . ?
O1 C8 C9 C10 -179.8(4) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
O1 C8 C9 C14 0.2(6) . . . . ?
C13 C8 C9 C14 -179.1(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C14 C9 C10 C11 178.2(4) . . . . ?
C9 C10 C11 C12 1.7(7) . . . . ?
C9 C10 C11 C18 177.7(5) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C18 C11 C12 C13 -176.8(4) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C11 C12 C13 C7 -178.1(4) . . . . ?
O1 C8 C13 C12 -179.4(3) . . . . ?
C9 C8 C13 C12 -0.2(6) . . . . ?
O1 C8 C13 C7 -1.3(6) . . . . ?
C9 C8 C13 C7 178.0(3) . . . . ?
N1 C7 C13 C12 -129.3(4) . . . . ?
N1 C7 C13 C8 52.5(5) . . . . ?
C10 C9 C14 C17 -121.6(4) . . . . ?
C8 C9 C14 C17 58.4(5) . . . . ?
C10 C9 C14 C16 -1.3(6) . . . . ?
C8 C9 C14 C16 178.7(4) . . . . ?
C10 C9 C14 C15 117.6(4) . . . . ?
C8 C9 C14 C15 -62.3(5) . . . . ?
C12 C11 C18 C19 107.6(6) . . . . ?
C10 C11 C18 C19 -68.1(7) . . . . ?
C12 C11 C18 C21 -135.6(5) . . . . ?
C10 C11 C18 C21 48.7(7) . . . . ?
C12 C11 C18 C20 -12.8(8) . . . . ?
C10 C11 C18 C20 171.5(6) . . . . ?
N3 C24 C25 C26 179.5(4) . . . . ?
C29 C24 C25 C26 55.7(5) . . . . ?
C24 C25 C26 C27 -53.7(6) . . . . ?
C25 C26 C27 C28 54.7(6) . . . . ?
C26 C27 C28 C29 -58.8(5) . . . . ?
C27 C28 C29 N4 -174.3(4) . . . . ?
C27 C28 C29 C24 59.8(5) . . . . ?
N3 C24 C29 N4 50.8(5) . . . . ?
C25 C24 C29 N4 174.3(3) . . . . ?
N3 C24 C29 C28 178.8(4) . . . . ?
C25 C24 C29 C28 -57.7(5) . . . . ?
O2 C31 C32 C33 178.2(4) . . . . ?
C36 C31 C32 C33 1.6(6) . . . . ?
O2 C31 C32 C37 1.5(6) . . . . ?
C36 C31 C32 C37 -175.1(4) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C37 C32 C33 C34 175.6(5) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C32 C33 C34 C41 -172.3(5) . . . . ?
C32 C33 C34 C41A 165.8(8) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C41 C34 C35 C36 171.3(6) . . . . ?
C41A C34 C35 C36 -168.7(7) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C34 C35 C36 C30 -174.6(4) . . . . ?
O2 C31 C36 C35 -178.3(4) . . . . ?
C32 C31 C36 C35 -1.8(6) . . . . ?
O2 C31 C36 C30 -2.5(6) . . . . ?
C32 C31 C36 C30 174.0(4) . . . . ?
N3 C30 C36 C35 -126.8(4) . . . . ?
N3 C30 C36 C31 57.3(5) . . . . ?
C33 C32 C37 C39 -114.9(5) . . . . ?
C31 C32 C37 C39 61.6(5) . . . . ?
C33 C32 C37 C40 4.3(6) . . . . ?
C31 C32 C37 C40 -179.2(4) . . . . ?
C33 C32 C37 C38 125.0(5) . . . . ?
C31 C32 C37 C38 -58.5(6) . . . . ?
C33 C34 C41 C43 52.6(8) . . . . ?
C35 C34 C41 C43 -119.4(8) . . . . ?
C41A C34 C41 C43 -173(2) . . . . ?
C33 C34 C41 C42 174.8(7) . . . . ?
C35 C34 C41 C42 2.8(10) . . . . ?
C41A C34 C41 C42 -50.8(19) . . . . ?
C33 C34 C41 C44 -68.4(9) . . . . ?
C35 C34 C41 C44 119.5(8) . . . . ?
C41A C34 C41 C44 66.0(18) . . . . ?
O3 C47 C48 C49 -52.8(5) . . . . ?
O3 C47 C48 C53 127.3(4) . . . . ?
C53 C48 C49 C50 -2.4(6) . . . . ?
C47 C48 C49 C50 177.7(3) . . . . ?
C48 C49 C50 C51 0.8(6) . . . . ?
C48 C49 C50 C54 177.9(4) . . . . ?
C49 C50 C51 C52 1.7(6) . . . . ?
C54 C50 C51 C52 -175.5(4) . . . . ?
C50 C51 C52 C53 -2.5(7) . . . . ?
C50 C51 C52 C55 -175.7(5) . . . . ?
C50 C51 C52 C55A 155.8(10) . . . . ?
C49 C48 C53 C52 1.6(7) . . . . ?
C47 C48 C53 C52 -178.6(4) . . . . ?
C51 C52 C53 C48 0.8(8) . . . . ?
C55 C52 C53 C48 172.8(7) . . . . ?
C55A C52 C53 C48 -163.9(7) . . . . ?
C51 C50 C54 O4 -146.9(4) . . . . ?
C49 C50 C54 O4 36.0(6) . . . . ?
C51 C52 C55 O5 159.3(7) . . . . ?
C53 C52 C55 O5 -13.1(13) . . . . ?
C55A C52 C55 O5 -58.0(13) . . . . ?
C2 C1 N1 C7 68.8(5) . . . . ?
C6 C1 N1 C7 -167.4(4) . . . . ?
C2 C1 N1 In1 -168.1(3) . . . . ?
C6 C1 N1 In1 -44.2(4) . . . . ?
C13 C7 N1 C1 52.4(5) . . . . ?
C13 C7 N1 In1 -73.0(3) . . . . ?
C5 C6 N2 C22 -46.2(5) . . . . ?
C1 C6 N2 C22 78.4(5) . . . . ?
C5 C6 N2 C23 74.8(5) . . . . ?
C1 C6 N2 C23 -160.6(4) . . . . ?
C5 C6 N2 In1 -162.9(3) . . . . ?
C1 C6 N2 In1 -38.4(4) . . . . ?
C25 C24 N3 C30 77.4(4) . . . . ?
C29 C24 N3 C30 -159.4(4) . . . . ?
C25 C24 N3 In2 -154.8(3) . . . . ?
C29 C24 N3 In2 -31.6(4) . . . . ?
C36 C30 N3 C24 61.8(5) . . . . ?
C36 C30 N3 In2 -67.6(4) . . . . ?
C28 C29 N4 C46 -50.4(5) . . . . ?
C24 C29 N4 C46 74.4(4) . . . . ?
C28 C29 N4 C45 69.9(4) . . . . ?
C24 C29 N4 C45 -165.3(3) . . . . ?
C28 C29 N4 In2 -167.1(3) . . . . ?
C24 C29 N4 In2 -42.3(4) . . . . ?
C13 C8 O1 In1 -17.8(5) . . . . ?
C9 C8 O1 In1 163.0(3) . . . . ?
C36 C31 O2 In2 -31.5(5) . . . . ?
C32 C31 O2 In2 152.0(3) . . . . ?
C48 C47 O3 In1 -92.9(3) . . . . ?
C48 C47 O3 In2 114.7(3) . . . . ?
C51 C52 C55A O5A 76.8(13) . . . . ?
C53 C52 C55A O5A -122.5(11) . . . . ?
C55 C52 C55A O5A 22.9(10) . . . . ?
C33 C34 C41A C42A 167.6(15) . . . . ?
C35 C34 C41A C42A -26.6(18) . . . . ?
C41 C34 C41A C42A 110(3) . . . . ?
C33 C34 C41A C43A 50.6(13) . . . . ?
C35 C34 C41A C43A -143.5(10) . . . . ?
C41 C34 C41A C43A -7.2(14) . . . . ?
C33 C34 C41A C44A -65.6(16) . . . . ?
C35 C34 C41A C44A 100.2(14) . . . . ?
C41 C34 C41A C44A -123(3) . . . . ?
C57A C56A C61A C60A 0.3 . . . . ?
C62A C56A C61A C60A -178.5 . . . . ?
C56A C61A C60A C59A -0.1 . . . . ?
C61A C60A C59A C58A -0.1 . . . . ?
C60A C59A C58A C57A 0.1 . . . . ?
C59A C58A C57A C56A 0.1 . . . . ?
C61A C56A C57A C58A -0.3 . . . . ?
C62A C56A C57A C58A 178.5 . . . . ?
C61B C56B C57B C58B 0.3 . . . . ?
C62B C56B C57B C58B -178.5 . . . . ?
C56B C57B C58B C59B -0.1 . . . . ?
C57B C58B C59B C60B -0.1 . . . . ?
C58B C59B C60B C61B 0.1 . . . . ?
C59B C60B C61B C56B 0.1 . . . . ?
C57B C56B C61B C60B -0.3 . . . . ?
C62B C56B C61B C60B 178.5 . . . . ?
C61C C56C C57C C58C 0.0 . . . . ?
C62C C56C C57C C58C -179.4(19) . . . . ?
C56C C57C C58C C59C 0.0 . . . . ?
C57C C58C C59C C60C 0.0 . . . . ?
C58C C59C C60C C61C 0.0 . . . . ?
C59C C60C C61C C56C 0.0 . . . . ?
C57C C56C C61C C60C 0.0 . . . . ?
C62C C56C C61C C60C 179(2) . . . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.103

_shelxl_version_number           2012-9


# start Validation Reply Form
_vrf_PLAT214_pm134               
;
PROBLEM: Atom C58C    (Anion/Solvent) ADP max/min Ratio          9.1 prolat
RESPONSE: Due to a highly disordered toluene molecule
;
_vrf_PLAT222_pm134               
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: Attributed to natural thermal motion of a tert-butyl group
;
_vrf_PLAT417_pm134               
;
PROBLEM: Short Inter D-H..H-D       H1A    ..  H4      ..       1.39 Ang.  
RESPONSE: Calculated H positions. Likely due to thermal motion
;
# end Validation Reply Form

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_pm141
_database_code_depnum_ccdc_archive 'CCDC 1056671'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H92 CL2 In2 N4 O5, (C21 H23.5)'
_chemical_formula_sum            'C81 H115.50 Cl2 In2 N4 O4'
_chemical_formula_weight         1509.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.890(17)
_cell_length_b                   12.527(7)
_cell_length_c                   19.435(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.232(9)
_cell_angle_gamma                90
_cell_volume                     7795(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      29.6

_exptl_crystal_description       square
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             3174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-cocus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55734
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.272
_diffrn_reflns_theta_max         29.654
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10902
_reflns_number_gt                9447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0141P)²+12.3773P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10902
_refine_ls_number_parameters     527
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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 0.19537(2) 0.23949(2) 0.47544(2) 0.01174(3) Uani 1 1 d . U . . .
Cl1 Cl 0.18406(2) 0.14913(3) 0.58055(2) 0.01947(7) Uani 1 1 d . U . . .
O1 O 0.15371(3) 0.36641(8) 0.47918(5) 0.0152(2) Uani 1 1 d . U . . .
O2 O 0.25312(3) 0.15737(8) 0.47200(5) 0.01415(19) Uani 1 1 d . U . . .
N1 N 0.19102(4) 0.29494(10) 0.36293(6) 0.0136(2) Uani 1 1 d . U . . .
N2 N 0.14346(4) 0.12545(10) 0.40501(7) 0.0165(2) Uani 1 1 d . U . . .
C1 C 0.15316(4) 0.25399(12) 0.31189(7) 0.0158(3) Uani 1 1 d . U . . .
H1A H 0.1285 0.2965 0.3182 0.019 Uiso 1 1 calc R U . . .
C2 C 0.15686(5) 0.26672(13) 0.23528(8) 0.0225(3) Uani 1 1 d . U . . .
H2A H 0.1827 0.2312 0.2293 0.027 Uiso 1 1 calc R U . . .
H2B H 0.1590 0.3435 0.2247 0.027 Uiso 1 1 calc R U . . .
C3 C 0.11910(6) 0.21840(15) 0.18287(9) 0.0293(4) Uani 1 1 d . U . . .
H3A H 0.0936 0.2591 0.1849 0.035 Uiso 1 1 calc R U . . .
H3B H 0.1234 0.2239 0.1342 0.035 Uiso 1 1 calc R U . . .
C4 C 0.11325(6) 0.10138(15) 0.20046(9) 0.0279(4) Uani 1 1 d . U . . .
H4A H 0.0883 0.0722 0.1672 0.033 Uiso 1 1 calc R U . . .
H4B H 0.1379 0.0596 0.1952 0.033 Uiso 1 1 calc R U . . .
C5 C 0.10782(5) 0.09168(13) 0.27600(9) 0.0227(3) Uani 1 1 d . U . . .
H5A H 0.1040 0.0156 0.2870 0.027 Uiso 1 1 calc R U . . .
H5B H 0.0824 0.1309 0.2805 0.027 Uiso 1 1 calc R U . . .
C6 C 0.14596(5) 0.13690(12) 0.32928(8) 0.0167(3) Uani 1 1 d . U . . .
H6 H 0.1709 0.0956 0.3233 0.020 Uiso 1 1 calc R U . . .
C7 C 0.19446(4) 0.41419(11) 0.36360(8) 0.0140(3) Uani 1 1 d . U . . .
H7A H 0.1995 0.4381 0.3177 0.017 Uiso 1 1 calc R U . . .
H7B H 0.2190 0.4354 0.4010 0.017 Uiso 1 1 calc R U . . .
C8 C 0.13958(4) 0.44756(11) 0.43556(7) 0.0135(3) Uani 1 1 d . U . . .
C9 C 0.10717(4) 0.51510(12) 0.44874(8) 0.0151(3) Uani 1 1 d . U . . .
C10 C 0.09179(5) 0.59683(12) 0.40021(8) 0.0168(3) Uani 1 1 d . U . . .
H10 H 0.0700 0.6408 0.4091 0.020 Uiso 1 1 calc R U . . .
C11 C 0.10663(5) 0.61714(11) 0.33971(8) 0.0155(3) Uani 1 1 d . U . . .
C12 C 0.13928(4) 0.55246(11) 0.32931(8) 0.0147(3) Uani 1 1 d . U . . .
H12 H 0.1503 0.5643 0.2889 0.018 Uiso 1 1 calc R U . . .
C13 C 0.15632(4) 0.47084(11) 0.37626(7) 0.0130(3) Uani 1 1 d . U . . .
C14 C 0.09067(5) 0.50084(13) 0.51605(8) 0.0183(3) Uani 1 1 d . U . . .
C15 C 0.07079(5) 0.38882(14) 0.51753(9) 0.0252(3) Uani 1 1 d . U . . .
H15A H 0.0605 0.3812 0.5608 0.038 Uiso 1 1 calc R U . . .
H15B H 0.0918 0.3338 0.5164 0.038 Uiso 1 1 calc R U . . .
H15C H 0.0475 0.3807 0.4763 0.038 Uiso 1 1 calc R U . . .
C16 C 0.12715(5) 0.51432(14) 0.58176(8) 0.0226(3) Uani 1 1 d . U . . .
H16A H 0.1167 0.5051 0.6247 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1392 0.5858 0.5815 0.034 Uiso 1 1 calc R U . . .
H16C H 0.1486 0.4606 0.5806 0.034 Uiso 1 1 calc R U . . .
C17 C 0.05724(6) 0.58472(15) 0.52152(9) 0.0277(4) Uani 1 1 d . U . . .
H17A H 0.0476 0.5729 0.5650 0.042 Uiso 1 1 calc R U . . .
H17B H 0.0336 0.5782 0.4807 0.042 Uiso 1 1 calc R U . . .
H17C H 0.0693 0.6564 0.5223 0.042 Uiso 1 1 calc R U . . .
C18 C 0.08799(5) 0.70334(12) 0.28509(8) 0.0202(3) Uani 1 1 d . U . . .
C19 C 0.12323(6) 0.77008(15) 0.26556(12) 0.0370(5) Uani 1 1 d . U . . .
H19A H 0.1421 0.7228 0.2475 0.055 Uiso 1 1 calc R U . . .
H19B H 0.1389 0.8074 0.3077 0.055 Uiso 1 1 calc R U . . .
H19C H 0.1111 0.8224 0.2292 0.055 Uiso 1 1 calc R U . . .
C20 C 0.06185(7) 0.64807(16) 0.21881(9) 0.0342(4) Uani 1 1 d . U . . .
H20A H 0.0795 0.5978 0.2002 0.051 Uiso 1 1 calc R U . . .
H20B H 0.0508 0.7019 0.1828 0.051 Uiso 1 1 calc R U . . .
H20C H 0.0387 0.6093 0.2313 0.051 Uiso 1 1 calc R U . . .
C21 C 0.05930(6) 0.78098(13) 0.31270(9) 0.0246(3) Uani 1 1 d . U . . .
H21A H 0.0753 0.8174 0.3549 0.037 Uiso 1 1 calc R U . . .
H21B H 0.0362 0.7412 0.3247 0.037 Uiso 1 1 calc R U . . .
H21C H 0.0481 0.8338 0.2761 0.037 Uiso 1 1 calc R U . . .
C22 C 0.14791(5) 0.01109(12) 0.42672(9) 0.0221(3) Uani 1 1 d . U . . .
H22A H 0.1742 -0.0171 0.4186 0.033 Uiso 1 1 calc R U . . .
H22B H 0.1245 -0.0299 0.3988 0.033 Uiso 1 1 calc R U . . .
H22C H 0.1480 0.0051 0.4770 0.033 Uiso 1 1 calc R U . . .
C23 C 0.10315(5) 0.16444(14) 0.41842(9) 0.0214(3) Uani 1 1 d . U . . .
H23A H 0.0993 0.2398 0.4049 0.032 Uiso 1 1 calc R U . . .
H23B H 0.1035 0.1567 0.4687 0.032 Uiso 1 1 calc R U . . .
H23C H 0.0801 0.1224 0.3904 0.032 Uiso 1 1 calc R U . . .
C24 C 0.25866(5) 0.04847(11) 0.45336(8) 0.0161(3) Uani 1 1 d . U . . .
H24A H 0.2389 0.0028 0.4716 0.019 Uiso 1 1 calc R U . . .
H24B H 0.2874 0.0254 0.4761 0.019 Uiso 1 1 calc R U . . .
C25 C 0.25146(4) 0.03309(11) 0.37414(8) 0.0154(3) Uani 1 1 d . U . . .
C26 C 0.26373(5) 0.11193(12) 0.33207(8) 0.0171(3) Uani 1 1 d . U . . .
H26 H 0.2781 0.1736 0.3535 0.021 Uiso 1 1 calc R U . . .
C27 C 0.25502(5) 0.10038(13) 0.25894(8) 0.0194(3) Uani 1 1 d . U . . .
H27 H 0.2633 0.1544 0.2307 0.023 Uiso 1 1 calc R U . . .
C28 C 0.23422(5) 0.00956(13) 0.22690(8) 0.0202(3) Uani 1 1 d . U . . .
H28 H 0.2273 0.0033 0.1769 0.024 Uiso 1 1 calc R U . . .
C29 C 0.22372(5) -0.07152(13) 0.26858(9) 0.0204(3) Uani 1 1 d . U . . .
H29 H 0.2106 -0.1346 0.2471 0.024 Uiso 1 1 calc R U . . .
C30 C 0.23243(5) -0.06026(12) 0.34177(8) 0.0185(3) Uani 1 1 d . U . . .
H30 H 0.2255 -0.1161 0.3700 0.022 Uiso 1 1 calc R U . . .
C57 C -0.0450(2) 0.0106(6) 0.4783(4) 0.055(4) Uani 0.275(5) 1 d G U P A -2
H57 H -0.0718 -0.0166 0.4563 0.066 Uiso 0.275(5) 1 calc R U P A -2
C56 C -0.0412(2) 0.1114(5) 0.5090(4) 0.047(2) Uani 0.275(5) 1 d G U P A -2
H56 H -0.0655 0.1531 0.5080 0.057 Uiso 0.275(5) 1 calc R U P A -2
C55 C -0.0020(2) 0.1510(5) 0.5412(4) 0.046(3) Uani 0.275(5) 1 d G U P A -2
H55 H 0.0005 0.2199 0.5622 0.056 Uiso 0.275(5) 1 calc R U P A -2
C54 C 0.03342(19) 0.0899(6) 0.5427(4) 0.051(2) Uani 0.275(5) 1 d G U P A -2
H54 H 0.0602 0.1170 0.5647 0.061 Uiso 0.275(5) 1 calc R U P A -2
C53 C 0.0297(2) -0.0109(5) 0.5120(4) 0.049(3) Uani 0.275(5) 1 d G U P A -2
C52 C -0.0095(3) -0.0506(5) 0.4798(4) 0.044(2) Uani 0.275(5) 1 d G U P A -2
C31 C 0.22396(14) 0.7716(3) 0.5247(2) 0.0211(8) Uani 0.5 1 d . U P B -1
C32 C 0.26531(17) 0.8075(4) 0.5494(3) 0.0254(9) Uani 0.5 1 d . U P B -1
H32 H 0.2721 0.8530 0.5895 0.030 Uiso 0.5 1 calc R U P B -1
C33 C 0.29603(17) 0.7766(4) 0.5155(3) 0.0344(11) Uani 0.5 1 d . U P B -1
H33 H 0.3239 0.8005 0.5327 0.041 Uiso 0.5 1 calc R U P B -1
C34 C 0.28642(17) 0.7108(4) 0.4562(3) 0.0339(11) Uani 0.5 1 d . U P B -1
H34 H 0.3076 0.6898 0.4330 0.041 Uiso 0.5 1 calc R U P B -1
C35 C 0.24595(18) 0.6766(4) 0.4317(3) 0.0295(10) Uani 0.5 1 d . U P B -1
H35 H 0.2393 0.6324 0.3910 0.035 Uiso 0.5 1 calc R U P B -1
C36 C 0.21473(18) 0.7052(3) 0.4652(2) 0.0202(9) Uani 0.5 1 d . U P B -1
H36 H 0.1871 0.6800 0.4478 0.024 Uiso 0.5 1 calc R U P B -1
C37 C 0.19039(14) 0.8015(3) 0.5627(2) 0.0342(8) Uani 0.5 1 d . U P B -1
H37A H 0.1945 0.7614 0.6070 0.051 Uiso 0.5 1 calc R U P B -1
H37B H 0.1629 0.7844 0.5327 0.051 Uiso 0.5 1 calc R U P B -1
H37C H 0.1919 0.8782 0.5729 0.051 Uiso 0.5 1 calc R U P B -1
C51 C -0.0525(2) -0.1156(4) 0.4272(2) 0.057(3) Uani 0.225(5) 1 d G U P A -1
H51A H -0.0498 -0.1145 0.3780 0.086 Uiso 0.225(5) 1 calc R U P A -1
H51B H -0.0806 -0.0920 0.4294 0.086 Uiso 0.225(5) 1 calc R U P A -1
H51C H -0.0479 -0.1884 0.4459 0.086 Uiso 0.225(5) 1 calc R U P A -1
C45 C -0.02054(18) -0.0417(4) 0.47085(19) 0.044(3) Uani 0.225(5) 1 d G U P A -1
C46 C 0.02211(19) -0.0667(3) 0.4855(2) 0.042(2) Uani 0.225(5) 1 d G U P A -1
H46 H 0.0309 -0.1320 0.4687 0.050 Uiso 0.225(5) 1 calc R U P A -1
C47 C 0.05192(17) 0.0027(4) 0.52452(19) 0.046(3) Uani 0.225(5) 1 d G U P A -1
H47 H 0.0807 -0.0155 0.5339 0.056 Uiso 0.225(5) 1 calc R U P A -1
C48 C 0.03948(16) 0.0989(4) 0.54975(14) 0.057(3) Uani 0.225(5) 1 d G U P A -1
H48 H 0.0597 0.1463 0.5762 0.069 Uiso 0.225(5) 1 calc R U P A -1
C49 C -0.00294(16) 0.1247(4) 0.53570(13) 0.053(3) Uani 0.225(5) 1 d G U P A -1
H49 H -0.0117 0.1899 0.5527 0.064 Uiso 0.225(5) 1 calc R U P A -1
C50 C -0.03256(16) 0.0550(4) 0.49668(16) 0.042(2) Uani 0.225(5) 1 d G U P A -1
H50 H -0.0613 0.0733 0.4875 0.050 Uiso 0.225(5) 1 calc R U P A -1
C44 C 0.00100(11) 0.36810(15) 0.30079(15) 0.0557(13) Uani 0.5 1 d G U P A -1
H44A H 0.0294 0.3973 0.3122 0.084 Uiso 0.5 1 calc R U P A -1
H44B H -0.0098 0.3655 0.3437 0.084 Uiso 0.5 1 calc R U P A -1
H44C H -0.0170 0.4138 0.2656 0.084 Uiso 0.5 1 calc R U P A -1
C38 C 0.00171(8) 0.25707(14) 0.27127(12) 0.0273(10) Uani 0.5 1 d G U P A -1
C39 C 0.00347(10) 0.24085(17) 0.20061(12) 0.0281(9) Uani 0.5 1 d G U P A -1
H39 H 0.0049 0.3008 0.1713 0.034 Uiso 0.5 1 calc R U P A -1
C40 C 0.00317(12) 0.1381(2) 0.17266(14) 0.0289(10) Uani 0.5 1 d G U P A -1
H40 H 0.0043 0.1287 0.1246 0.035 Uiso 0.5 1 calc R U P A -1
C41 C 0.00119(14) 0.04921(16) 0.21511(16) 0.0300(14) Uani 0.5 1 d G U P A -1
H41 H 0.0009 -0.0208 0.1962 0.036 Uiso 0.5 1 calc R U P A -1
C42 C -0.00042(12) 0.06405(15) 0.28563(15) 0.0300(14) Uani 0.5 1 d G U P A -1
H42 H -0.0017 0.0040 0.3149 0.036 Uiso 0.5 1 calc R U P A -1
C43 C -0.00012(9) 0.16701(16) 0.31329(12) 0.0271(9) Uani 0.5 1 d G U P A -1
H43 H -0.0012 0.1762 0.3614 0.032 Uiso 0.5 1 calc R U P A -1
C58 C -0.0115(2) -0.1539(3) 0.4508(2) 0.047(6) Uani 0.138(2) 1 d G U P A -2
H58A H -0.0183 -0.2053 0.4845 0.071 Uiso 0.138(2) 1 calc R U P A -2
H58B H 0.0155 -0.1722 0.4408 0.071 Uiso 0.138(2) 1 calc R U P A -2
H58C H -0.0332 -0.1561 0.4068 0.071 Uiso 0.138(2) 1 calc R U P A -2
C59 C 0.0619(2) -0.0815(4) 0.5115(2) 0.058(5) Uani 0.138(2) 1 d G U P A -2
H59A H 0.0676 -0.0834 0.4642 0.087 Uiso 0.138(2) 1 calc R U P A -2
H59B H 0.0540 -0.1530 0.5242 0.087 Uiso 0.138(2) 1 calc R U P A -2
H59C H 0.0870 -0.0582 0.5458 0.087 Uiso 0.138(2) 1 calc R U P A -2
H1 H 0.2127 0.2695 0.3507 0.019(5) Uiso 1 1 d G . . . .


_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 O1 2.1109(13) . ?
In1 O2 2.1745(13) . ?
In1 O2 2.1889(12) 7_556 ?
In1 N1 2.2674(16) . ?
In1 N2 2.3998(14) . ?
In1 Cl1 2.4374(10) . ?
O1 C8 1.3370(17) . ?
O2 C24 1.4338(18) . ?
O2 In1 2.1890(12) 7_556 ?
N1 C1 1.4941(19) . ?
N1 C7 1.498(2) . ?
N1 H1 0.8624 . ?
N2 C23 1.491(2) . ?
N2 C22 1.491(2) . ?
N2 C6 1.500(2) . ?
C1 C2 1.530(2) . ?
C1 C6 1.536(2) . ?
C1 H1A 1.0000 . ?
C2 C3 1.539(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.540(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 C13 1.510(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.417(2) . ?
C8 C9 1.429(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.537(2) . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 C18 1.540(2) . ?
C12 C13 1.399(2) . ?
C12 H12 0.9500 . ?
C14 C17 1.542(2) . ?
C14 C16 1.549(2) . ?
C14 C15 1.551(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.535(2) . ?
C18 C20 1.540(2) . ?
C18 C19 1.545(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.515(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.399(2) . ?
C25 C30 1.405(2) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C57 C56 1.3900 . ?
C57 C52 1.3900 . ?
C57 H57 0.9500 . ?
C56 C55 1.3900 . ?
C56 H56 0.9500 . ?
C55 C54 1.3900 . ?
C55 H55 0.9500 . ?
C54 C53 1.3900 . ?
C54 H54 0.9500 . ?
C53 C59 1.383(8) . ?
C53 C52 1.3900 . ?
C52 C58 1.407(8) . ?
C31 C36 1.401(5) . ?
C31 C32 1.408(6) . ?
C31 C37 1.509(6) . ?
C32 C33 1.383(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 C45 1.5076 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45 C46 1.4014 . ?
C45 C50 1.4024 . ?
C46 C47 1.3970 . ?
C46 H46 0.9500 . ?
C47 C48 1.3971 . ?
C47 H47 0.9500 . ?
C48 C49 1.3970 . ?
C48 H48 0.9500 . ?
C49 C50 1.3964 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C44 C38 1.5068 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38 C43 1.4021 . ?
C38 C39 1.4025 . ?
C39 C40 1.3959 . ?
C39 H39 0.9500 . ?
C40 C41 1.3966 . ?
C40 H40 0.9500 . ?
C41 C42 1.3961 . ?
C41 H41 0.9500 . ?
C42 C43 1.3965 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

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
O1 In1 O2 159.35(4) . . ?
O1 In1 O2 88.76(5) . 7_556 ?
O2 In1 O2 72.86(6) . 7_556 ?
O1 In1 N1 84.51(4) . . ?
O2 In1 N1 88.74(4) . . ?
O2 In1 N1 98.07(5) 7_556 . ?
O1 In1 N2 94.90(6) . . ?
O2 In1 N2 102.31(5) . . ?
O2 In1 N2 172.38(4) 7_556 . ?
N1 In1 N2 75.68(5) . . ?
O1 In1 Cl1 95.52(4) . . ?
O2 In1 Cl1 96.20(3) . . ?
O2 In1 Cl1 97.66(4) 7_556 . ?
N1 In1 Cl1 164.27(3) . . ?
N2 In1 Cl1 88.65(4) . . ?
C8 O1 In1 133.23(9) . . ?
C24 O2 In1 128.34(9) . . ?
C24 O2 In1 123.36(9) . 7_556 ?
In1 O2 In1 107.14(6) . 7_556 ?
C1 N1 C7 113.45(11) . . ?
C1 N1 In1 113.21(9) . . ?
C7 N1 In1 108.01(8) . . ?
C1 N1 H1 107.8 . . ?
C7 N1 H1 107.8 . . ?
In1 N1 H1 106.2 . . ?
C23 N2 C22 107.39(12) . . ?
C23 N2 C6 113.01(12) . . ?
C22 N2 C6 110.22(12) . . ?
C23 N2 In1 104.49(9) . . ?
C22 N2 In1 113.55(9) . . ?
C6 N2 In1 108.14(9) . . ?
N1 C1 C2 111.75(13) . . ?
N1 C1 C6 109.21(11) . . ?
C2 C1 C6 111.36(12) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
C6 C1 H1A 108.1 . . ?
C1 C2 C3 111.81(14) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 110.68(14) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 109.92(14) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 111.18(14) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C1 110.67(12) . . ?
N2 C6 C5 113.93(13) . . ?
C1 C6 C5 110.26(12) . . ?
N2 C6 H6 107.2 . . ?
C1 C6 H6 107.2 . . ?
C5 C6 H6 107.2 . . ?
N1 C7 C13 113.98(11) . . ?
N1 C7 H7A 108.8 . . ?
C13 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C13 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O1 C8 C13 121.94(13) . . ?
O1 C8 C9 120.11(13) . . ?
C13 C8 C9 117.93(13) . . ?
C10 C9 C8 118.66(13) . . ?
C10 C9 C14 120.85(13) . . ?
C8 C9 C14 120.45(13) . . ?
C11 C10 C9 123.81(14) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 116.43(13) . . ?
C10 C11 C18 123.20(13) . . ?
C12 C11 C18 120.35(13) . . ?
C11 C12 C13 122.42(14) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 120.59(13) . . ?
C12 C13 C7 117.45(13) . . ?
C8 C13 C7 121.86(12) . . ?
C9 C14 C17 112.07(13) . . ?
C9 C14 C16 109.34(13) . . ?
C17 C14 C16 107.39(14) . . ?
C9 C14 C15 110.70(13) . . ?
C17 C14 C15 107.76(14) . . ?
C16 C14 C15 109.49(13) . . ?
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 . . ?
C21 C18 C11 112.53(13) . . ?
C21 C18 C20 107.88(14) . . ?
C11 C18 C20 108.62(14) . . ?
C21 C18 C19 107.38(14) . . ?
C11 C18 C19 110.25(14) . . ?
C20 C18 C19 110.14(16) . . ?
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 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 112.23(12) . . ?
O2 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
O2 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 118.96(14) . . ?
C26 C25 C24 120.33(13) . . ?
C30 C25 C24 120.71(13) . . ?
C27 C26 C25 120.26(14) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.32(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.75(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.03(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.54(14) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C59 C53 C54 126.3(6) . . ?
C59 C53 C52 113.7(6) . . ?
C54 C53 C52 120.0 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C58 117.5(6) . . ?
C57 C52 C58 122.5(6) . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 C37 120.5(4) . . ?
C32 C31 C37 120.8(4) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C45 C50 118.1 . . ?
C46 C45 C51 120.9 . . ?
C50 C45 C51 120.9 . . ?
C47 C46 C45 121.1 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.1 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.4 . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 120.2 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C45 121.1 . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C38 C39 118.1 . . ?
C43 C38 C44 121.0 . . ?
C39 C38 C44 120.9 . . ?
C40 C39 C38 121.1 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.4 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 121.1 . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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
C7 N1 C1 C2 71.84(15) . . . . ?
In1 N1 C1 C2 -164.61(10) . . . . ?
C7 N1 C1 C6 -164.50(11) . . . . ?
In1 N1 C1 C6 -40.95(13) . . . . ?
N1 C1 C2 C3 176.52(13) . . . . ?
C6 C1 C2 C3 54.09(17) . . . . ?
C1 C2 C3 C4 -55.56(19) . . . . ?
C2 C3 C4 C5 57.5(2) . . . . ?
C3 C4 C5 C6 -59.08(18) . . . . ?
C23 N2 C6 C1 74.90(15) . . . . ?
C22 N2 C6 C1 -164.93(12) . . . . ?
In1 N2 C6 C1 -40.27(13) . . . . ?
C23 N2 C6 C5 -50.02(17) . . . . ?
C22 N2 C6 C5 70.15(16) . . . . ?
In1 N2 C6 C5 -165.19(10) . . . . ?
N1 C1 C6 N2 54.72(15) . . . . ?
C2 C1 C6 N2 178.60(12) . . . . ?
N1 C1 C6 C5 -178.32(12) . . . . ?
C2 C1 C6 C5 -54.43(17) . . . . ?
C4 C5 C6 N2 -177.46(13) . . . . ?
C4 C5 C6 C1 57.41(17) . . . . ?
C1 N1 C7 C13 54.27(16) . . . . ?
In1 N1 C7 C13 -72.07(12) . . . . ?
In1 O1 C8 C13 -8.5(2) . . . . ?
In1 O1 C8 C9 172.59(10) . . . . ?
O1 C8 C9 C10 -177.29(13) . . . . ?
C13 C8 C9 C10 3.8(2) . . . . ?
O1 C8 C9 C14 4.8(2) . . . . ?
C13 C8 C9 C14 -174.07(13) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C14 C9 C10 C11 177.14(14) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C9 C10 C11 C18 176.86(14) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C18 C11 C12 C13 -177.90(14) . . . . ?
C11 C12 C13 C8 2.7(2) . . . . ?
C11 C12 C13 C7 -173.61(13) . . . . ?
O1 C8 C13 C12 176.31(13) . . . . ?
C9 C8 C13 C12 -4.8(2) . . . . ?
O1 C8 C13 C7 -7.5(2) . . . . ?
C9 C8 C13 C7 171.36(13) . . . . ?
N1 C7 C13 C12 -129.66(13) . . . . ?
N1 C7 C13 C8 54.07(18) . . . . ?
C10 C9 C14 C17 -0.3(2) . . . . ?
C8 C9 C14 C17 177.50(14) . . . . ?
C10 C9 C14 C16 -119.28(16) . . . . ?
C8 C9 C14 C16 58.55(18) . . . . ?
C10 C9 C14 C15 120.01(16) . . . . ?
C8 C9 C14 C15 -62.16(18) . . . . ?
C10 C11 C18 C21 13.9(2) . . . . ?
C12 C11 C18 C21 -167.89(14) . . . . ?
C10 C11 C18 C20 -105.50(18) . . . . ?
C12 C11 C18 C20 72.73(19) . . . . ?
C10 C11 C18 C19 133.73(16) . . . . ?
C12 C11 C18 C19 -48.0(2) . . . . ?
In1 O2 C24 C25 83.85(14) . . . . ?
In1 O2 C24 C25 -110.08(11) 7_556 . . . ?
O2 C24 C25 C26 36.23(19) . . . . ?
O2 C24 C25 C30 -143.82(14) . . . . ?
C30 C25 C26 C27 3.6(2) . . . . ?
C24 C25 C26 C27 -176.43(13) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 -2.6(2) . . . . ?
C27 C28 C29 C30 2.6(2) . . . . ?
C28 C29 C30 C25 0.6(2) . . . . ?
C26 C25 C30 C29 -3.7(2) . . . . ?
C24 C25 C30 C29 176.35(13) . . . . ?
C52 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C59 -177.8(7) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C59 C53 C52 C57 178.0(6) . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C59 C53 C52 C58 -0.8(5) . . . . ?
C54 C53 C52 C58 -178.8(7) . . . . ?
C56 C57 C52 C53 0.0 . . . . ?
C56 C57 C52 C58 178.8(7) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
C37 C31 C32 C33 177.9(4) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
C32 C31 C36 C35 -0.2(6) . . . . ?
C37 C31 C36 C35 -178.6(4) . . . . ?
C50 C45 C46 C47 -0.3 . . . . ?
C51 C45 C46 C47 178.5 . . . . ?
C45 C46 C47 C48 0.1 . . . . ?
C46 C47 C48 C49 0.1 . . . . ?
C47 C48 C49 C50 -0.1 . . . . ?
C48 C49 C50 C45 -0.1 . . . . ?
C46 C45 C50 C49 0.2 . . . . ?
C51 C45 C50 C49 -178.5 . . . . ?
C43 C38 C39 C40 0.4 . . . . ?
C44 C38 C39 C40 -178.5 . . . . ?
C38 C39 C40 C41 -0.1 . . . . ?
C39 C40 C41 C42 -0.1 . . . . ?
C40 C41 C42 C43 0.1 . . . . ?
C41 C42 C43 C38 0.1 . . . . ?
C39 C38 C43 C42 -0.3 . . . . ?
C44 C38 C43 C42 178.5 . . . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.071

_shelxl_version_number           2012-9


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
