# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_pm166_sq_2
_database_code_depnum_ccdc_archive 'CCDC 1526397'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H85 Cl3 In2 N4 O3, C7 H8'
_chemical_formula_sum            'C60 H93 Cl3 In2 N4 O3'
_chemical_formula_weight         1254.37
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.461(5)
_cell_length_b                   20.588(5)
_cell_length_c                   19.118(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.389(4)
_cell_angle_gamma                90
_cell_volume                     6811(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0795 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7201. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30942
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        22.584
_diffrn_reflns_theta_max         22.584
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4263
_reflns_number_total             8863
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     1089
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+73.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C6(H6), C24(H24), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C34(H34), C36(H36), C48(H48), C49(H49), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.78716(6) 0.51604(6) 0.60467(8) 0.0454(4) Uani 1 1 d . U . . .
In2 In 0.71173(6) 0.54300(5) 0.40247(7) 0.0428(4) Uani 1 1 d . U . . .
Cl1 Cl 0.66314(19) 0.52496(18) 0.6210(2) 0.0432(11) Uani 1 1 d . U . . .
Cl2 Cl 0.8401(2) 0.54653(19) 0.3952(2) 0.0456(11) Uani 1 1 d . U . . .
Cl3 Cl 0.7564(2) 0.6194(2) 0.5198(2) 0.0481(11) Uani 1 1 d . U . . .
O1 O 0.8161(5) 0.4276(5) 0.6600(6) 0.051(3) Uani 1 1 d . U . . .
O2 O 0.6702(6) 0.4746(5) 0.3189(7) 0.051(3) Uani 1 1 d . U . . .
O3 O 0.7388(5) 0.4727(5) 0.4929(6) 0.045(2) Uani 1 1 d . U . . .
N1 N 0.8570(7) 0.5891(7) 0.6991(8) 0.055(3) Uani 1 1 d . U . . .
N2 N 0.9056(6) 0.5167(6) 0.5928(7) 0.037(3) Uani 1 1 d . U . . .
H2 H 0.8976 0.5332 0.5426 0.045 Uiso 1 1 calc R . . . .
N3 N 0.6677(7) 0.6401(6) 0.3375(7) 0.043(3) Uani 1 1 d . U . . .
N4 N 0.5921(6) 0.5502(6) 0.4103(7) 0.033(2) Uani 1 1 d . U . . .
H4 H 0.5970 0.5559 0.4626 0.039 Uiso 1 1 calc R . . . .
C1 C 0.9211(9) 0.6147(8) 0.6734(11) 0.061(4) Uani 1 1 d . U . . .
H1 H 0.8971 0.6443 0.6316 0.073 Uiso 1 1 calc R . . . .
C2 C 0.9830(9) 0.6539(9) 0.7341(12) 0.075(5) Uani 1 1 d . U . . .
H2A H 1.0104 0.6258 0.7756 0.089 Uiso 1 1 calc R . . . .
H2B H 0.9587 0.6884 0.7526 0.089 Uiso 1 1 calc R . . . .
C3 C 1.0402(10) 0.6832(10) 0.6992(14) 0.088(5) Uani 1 1 d . U . . .
H3A H 1.0128 0.7131 0.6597 0.106 Uiso 1 1 calc R . . . .
H3B H 1.0801 0.7074 0.7370 0.106 Uiso 1 1 calc R . . . .
C4 C 1.0775(10) 0.6300(9) 0.6677(14) 0.090(5) Uani 1 1 d . U . . .
H4A H 1.1114 0.6496 0.6447 0.108 Uiso 1 1 calc R . . . .
H4B H 1.1085 0.6022 0.7080 0.108 Uiso 1 1 calc R . . . .
C5 C 1.0173(9) 0.5899(9) 0.6109(12) 0.078(5) Uani 1 1 d . U . . .
H5A H 1.0421 0.5553 0.5932 0.093 Uiso 1 1 calc R . . . .
H5B H 0.9890 0.6169 0.5686 0.093 Uiso 1 1 calc R . . . .
C6 C 0.9621(9) 0.5611(8) 0.6450(12) 0.064(4) Uani 1 1 d . U . . .
H6 H 0.9927 0.5354 0.6883 0.076 Uiso 1 1 calc R . . . .
C7 C 0.8879(10) 0.5524(8) 0.7705(10) 0.064(4) Uani 1 1 d . U . . .
H7A H 0.8457 0.5363 0.7840 0.096 Uiso 1 1 calc GR . . . .
H7B H 0.9194 0.5806 0.8091 0.096 Uiso 1 1 calc GR . . . .
H7C H 0.9185 0.5165 0.7645 0.096 Uiso 1 1 calc GR . . . .
C8 C 0.8101(9) 0.6422(8) 0.7071(11) 0.060(4) Uani 1 1 d . U . . .
H8A H 0.7951 0.6684 0.6628 0.090 Uiso 1 1 calc GR . . . .
H8B H 0.8390 0.6681 0.7493 0.090 Uiso 1 1 calc GR . . . .
H8C H 0.7647 0.6255 0.7145 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.9328(8) 0.4485(7) 0.5941(9) 0.045(3) Uani 1 1 d . U . . .
H9A H 0.8940 0.4233 0.5564 0.055 Uiso 1 1 calc R . . . .
H9B H 0.9800 0.4478 0.5826 0.055 Uiso 1 1 calc R . . . .
C10 C 0.9471(8) 0.4194(7) 0.6678(9) 0.045(3) Uani 1 1 d . U . . .
C11 C 1.0231(8) 0.4024(7) 0.7141(9) 0.044(4) Uani 1 1 d . U . . .
H11 H 1.0633 0.4107 0.6966 0.053 Uiso 1 1 calc R . . . .
C12 C 1.0410(9) 0.3743(8) 0.7839(10) 0.048(4) Uani 1 1 d . U . . .
C13 C 0.9782(8) 0.3600(7) 0.8060(10) 0.045(4) Uani 1 1 d . U . . .
H13 H 0.9883 0.3394 0.8517 0.054 Uiso 1 1 calc R . . . .
C14 C 0.9033(9) 0.3742(8) 0.7654(10) 0.048(3) Uani 1 1 d . U . . .
C15 C 0.8884(8) 0.4062(7) 0.6983(10) 0.044(4) Uani 1 1 d . U . . .
C16 C 1.1263(9) 0.3635(9) 0.8356(11) 0.061(4) Uani 1 1 d . U . . .
C17 C 1.1778(10) 0.3517(11) 0.7919(12) 0.090(6) Uani 1 1 d . U . . .
H17A H 1.1568 0.3174 0.7566 0.135 Uiso 1 1 calc GR . . . .
H17B H 1.2282 0.3395 0.8251 0.135 Uiso 1 1 calc GR . . . .
H17C H 1.1816 0.3907 0.7657 0.135 Uiso 1 1 calc GR . . . .
C18 C 1.1539(12) 0.4244(10) 0.8815(13) 0.098(6) Uani 1 1 d . U . . .
H18A H 1.1572 0.4593 0.8495 0.147 Uiso 1 1 calc GR . . . .
H18B H 1.2040 0.4168 0.9184 0.147 Uiso 1 1 calc GR . . . .
H18C H 1.1181 0.4358 0.9058 0.147 Uiso 1 1 calc GR . . . .
C19 C 1.1325(10) 0.3068(9) 0.8872(11) 0.066(5) Uani 1 1 d . U . . .
H19A H 1.1128 0.3191 0.9257 0.099 Uiso 1 1 calc GR . . . .
H19B H 1.1856 0.2941 0.9095 0.099 Uiso 1 1 calc GR . . . .
H19C H 1.1029 0.2710 0.8595 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.8372(9) 0.3519(8) 0.7929(11) 0.055(4) Uani 1 1 d . U . . .
C21 C 0.8666(10) 0.3168(9) 0.8664(10) 0.064(4) Uani 1 1 d . U . . .
H21A H 0.8244 0.3084 0.8835 0.097 Uiso 1 1 calc GR . . . .
H21B H 0.9045 0.3432 0.9024 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.8898 0.2765 0.8603 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.7812(9) 0.3078(8) 0.7317(10) 0.059(4) Uani 1 1 d . U . . .
H22A H 0.7626 0.3311 0.6854 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.7384 0.2955 0.7463 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.8082 0.2695 0.7257 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.7885(10) 0.4118(9) 0.8019(12) 0.076(5) Uani 1 1 d . U . . .
H23A H 0.7649 0.4324 0.7543 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.8218 0.4422 0.8364 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.7491 0.3974 0.8204 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.6018(8) 0.6634(8) 0.3652(9) 0.046(3) Uani 1 1 d . U . . .
H24 H 0.6255 0.6793 0.4165 0.056 Uiso 1 1 calc R . . . .
C25 C 0.5542(10) 0.7186(9) 0.3173(10) 0.064(4) Uani 1 1 d . U . . .
H25A H 0.5271 0.7033 0.2669 0.077 Uiso 1 1 calc R . . . .
H25B H 0.5879 0.7541 0.3149 0.077 Uiso 1 1 calc R . . . .
C26 C 0.4961(10) 0.7421(9) 0.3527(12) 0.071(5) Uani 1 1 d . U . . .
H26A H 0.5234 0.7569 0.4032 0.085 Uiso 1 1 calc R . . . .
H26B H 0.4665 0.7782 0.3242 0.085 Uiso 1 1 calc R . . . .
C27 C 0.4421(10) 0.6869(9) 0.3537(12) 0.075(5) Uani 1 1 d . U . . .
H27A H 0.4133 0.6736 0.3029 0.089 Uiso 1 1 calc R . . . .
H27B H 0.4054 0.7019 0.3762 0.089 Uiso 1 1 calc R . . . .
C28 C 0.4866(8) 0.6294(8) 0.3972(10) 0.057(4) Uani 1 1 d . U . . .
H28A H 0.4513 0.5938 0.3944 0.069 Uiso 1 1 calc R . . . .
H28B H 0.5111 0.6413 0.4493 0.069 Uiso 1 1 calc R . . . .
C29 C 0.5488(8) 0.6074(8) 0.3655(9) 0.046(3) Uani 1 1 d . U . . .
H29 H 0.5228 0.5931 0.3138 0.055 Uiso 1 1 calc R . . . .
C30 C 0.7269(9) 0.6904(8) 0.3555(10) 0.057(4) Uani 1 1 d . U . . .
H30A H 0.7352 0.7068 0.4047 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.7103 0.7251 0.3200 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.7742 0.6723 0.3539 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6392(10) 0.6247(8) 0.2591(9) 0.055(4) Uani 1 1 d . U . . .
H31A H 0.6808 0.6084 0.2449 0.083 Uiso 1 1 calc GR . . . .
H31B H 0.6185 0.6632 0.2309 0.083 Uiso 1 1 calc GR . . . .
H31C H 0.5994 0.5924 0.2492 0.083 Uiso 1 1 calc GR . . . .
C32 C 0.5511(8) 0.4883(7) 0.3820(8) 0.039(3) Uani 1 1 d . U . . .
H32A H 0.5018 0.4893 0.3896 0.047 Uiso 1 1 calc R . . . .
H32B H 0.5811 0.4531 0.4121 0.047 Uiso 1 1 calc R . . . .
C33 C 0.5363(8) 0.4728(7) 0.3021(9) 0.041(3) Uani 1 1 d . U . . .
C34 C 0.4609(9) 0.4653(8) 0.2537(9) 0.047(4) Uani 1 1 d . U . . .
H34 H 0.4210 0.4734 0.2716 0.056 Uiso 1 1 calc R . . . .
C35 C 0.4420(9) 0.4462(8) 0.1802(9) 0.050(4) Uani 1 1 d . U . . .
C36 C 0.5049(9) 0.4343(8) 0.1566(10) 0.055(4) Uani 1 1 d . U . . .
H36 H 0.4941 0.4208 0.1076 0.066 Uiso 1 1 calc R . . . .
C37 C 0.5817(9) 0.4414(8) 0.2013(10) 0.050(4) Uani 1 1 d . U . . .
C38 C 0.5979(9) 0.4631(8) 0.2762(10) 0.051(4) Uani 1 1 d . U . . .
C39 C 0.3589(10) 0.4390(10) 0.1260(11) 0.066(4) Uani 1 1 d . U . . .
C40 C 0.3282(14) 0.5025(11) 0.0877(13) 0.107(7) Uani 1 1 d . U . . .
H40A H 0.3379 0.5364 0.1243 0.160 Uiso 1 1 calc GR . . . .
H40B H 0.2736 0.4988 0.0615 0.160 Uiso 1 1 calc GR . . . .
H40C H 0.3537 0.5126 0.0530 0.160 Uiso 1 1 calc GR . . . .
C41 C 0.3029(11) 0.4247(12) 0.1674(12) 0.094(6) Uani 1 1 d . U . . .
H41A H 0.3187 0.3857 0.1962 0.141 Uiso 1 1 calc GR . . . .
H41B H 0.2517 0.4192 0.1318 0.141 Uiso 1 1 calc GR . . . .
H41C H 0.3034 0.4603 0.1999 0.141 Uiso 1 1 calc GR . . . .
C42 C 0.3463(13) 0.3844(11) 0.0700(13) 0.101(6) Uani 1 1 d . U . . .
H42A H 0.3791 0.3908 0.0412 0.152 Uiso 1 1 calc GR . . . .
H42B H 0.2933 0.3842 0.0374 0.152 Uiso 1 1 calc GR . . . .
H42C H 0.3585 0.3437 0.0959 0.152 Uiso 1 1 calc GR . . . .
C43 C 0.6481(11) 0.4231(9) 0.1723(12) 0.070(4) Uani 1 1 d . U . . .
C44 C 0.6162(11) 0.4002(10) 0.0923(11) 0.083(5) Uani 1 1 d . U . . .
H44A H 0.5870 0.3611 0.0893 0.125 Uiso 1 1 calc GR . . . .
H44B H 0.6582 0.3917 0.0747 0.125 Uiso 1 1 calc GR . . . .
H44C H 0.5834 0.4332 0.0619 0.125 Uiso 1 1 calc GR . . . .
C45 C 0.6958(10) 0.3680(9) 0.2227(12) 0.079(5) Uani 1 1 d . U . . .
H45A H 0.7183 0.3836 0.2730 0.119 Uiso 1 1 calc GR . . . .
H45B H 0.7361 0.3546 0.2049 0.119 Uiso 1 1 calc GR . . . .
H45C H 0.6626 0.3318 0.2214 0.119 Uiso 1 1 calc GR . . . .
C46 C 0.6978(11) 0.4815(9) 0.1745(12) 0.086(6) Uani 1 1 d . U . . .
H46A H 0.6657 0.5173 0.1501 0.129 Uiso 1 1 calc GR . . . .
H46B H 0.7334 0.4717 0.1495 0.129 Uiso 1 1 calc GR . . . .
H46C H 0.7261 0.4928 0.2255 0.129 Uiso 1 1 calc GR . . . .
C47 C 0.7319(8) 0.4087(8) 0.4847(10) 0.047(3) Uani 1 1 d . U . . .
C48 C 0.7672(10) 0.3758(8) 0.4413(12) 0.067(5) Uani 1 1 d . U . . .
H48 H 0.7932 0.3987 0.4153 0.080 Uiso 1 1 calc R . . . .
C49 C 0.7633(11) 0.3108(9) 0.4374(14) 0.090(6) Uani 1 1 d . U . . .
H49 H 0.7910 0.2904 0.4114 0.108 Uiso 1 1 calc R . . . .
C50 C 0.7216(12) 0.2706(9) 0.4687(15) 0.092(6) Uani 1 1 d . U . . .
C51 C 0.6886(10) 0.3056(9) 0.5126(12) 0.070(5) Uani 1 1 d . U . . .
H51 H 0.6622 0.2823 0.5380 0.084 Uiso 1 1 calc R . . . .
C52 C 0.6923(8) 0.3705(8) 0.5208(10) 0.055(4) Uani 1 1 d . U . . .
H52 H 0.6685 0.3905 0.5507 0.066 Uiso 1 1 calc R . . . .
C53 C 0.7157(13) 0.1984(9) 0.4608(16) 0.112(9) Uani 1 1 d . U . . .
H53A H 0.7030 0.1869 0.4092 0.168 Uiso 1 1 calc GR . . . .
H53B H 0.6761 0.1829 0.4783 0.168 Uiso 1 1 calc GR . . . .
H53C H 0.7643 0.1791 0.4897 0.168 Uiso 1 1 calc GR . . . .
C54 C 0.4993(14) 0.2769(14) 0.3699(14) 0.104(6) Uani 1 1 d . U . A -1
C55 C 0.4456(12) 0.3112(13) 0.3759(12) 0.095(6) Uani 1 1 d . U . A -1
H55 H 0.4419 0.3534 0.3575 0.114 Uiso 1 1 calc R . . A -1
C56 C 0.3904(11) 0.2929(12) 0.4075(11) 0.082(5) Uani 1 1 d . U . A -1
H56 H 0.3549 0.3232 0.4120 0.098 Uiso 1 1 calc R . . A -1
C57 C 0.3891(13) 0.2284(12) 0.4323(11) 0.090(5) Uani 1 1 d . U . A -1
H57 H 0.3511 0.2138 0.4502 0.108 Uiso 1 1 calc R . . A -1
C58 C 0.4513(13) 0.1859(13) 0.4283(12) 0.097(6) Uani 1 1 d . U . A -1
H58 H 0.4564 0.1432 0.4451 0.117 Uiso 1 1 calc R . . A -1
C59 C 0.5017(13) 0.2133(13) 0.3981(11) 0.093(5) Uani 1 1 d . U . A -1
H59 H 0.5418 0.1869 0.3959 0.111 Uiso 1 1 calc R . . A -1
C60 C 0.5587(14) 0.3019(13) 0.3343(15) 0.126(9) Uani 1 1 d . U . A -1
H60A H 0.5936 0.3321 0.3676 0.189 Uiso 1 1 calc GR . . A -1
H60B H 0.5316 0.3231 0.2878 0.189 Uiso 1 1 calc GR . . A -1
H60C H 0.5874 0.2658 0.3257 0.189 Uiso 1 1 calc GR . . A -1


_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 Cl1 2.423(3) . ?
In1 Cl3 2.615(4) . ?
In1 O1 2.081(10) . ?
In1 O3 2.198(11) . ?
In1 N1 2.358(14) . ?
In1 N2 2.276(10) . ?
In2 Cl2 2.423(3) . ?
In2 Cl3 2.627(4) . ?
In2 O2 2.066(11) . ?
In2 O3 2.174(11) . ?
In2 N3 2.345(12) . ?
In2 N4 2.270(10) . ?
O1 C15 1.353(17) . ?
O2 C38 1.320(18) . ?
O3 C47 1.328(18) . ?
N1 C1 1.524(19) . ?
N1 C7 1.49(2) . ?
N1 C8 1.44(2) . ?
N2 H2 0.9800 . ?
N2 C6 1.48(2) . ?
N2 C9 1.488(17) . ?
N3 C24 1.562(17) . ?
N3 C30 1.457(19) . ?
N3 C31 1.440(19) . ?
N4 H4 0.9800 . ?
N4 C29 1.511(19) . ?
N4 C32 1.485(17) . ?
C1 H1 0.9800 . ?
C1 C2 1.54(2) . ?
C1 C6 1.54(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.55(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.53(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.50(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.51(2) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.47(2) . ?
C10 C11 1.42(2) . ?
C10 C15 1.425(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(2) . ?
C12 C13 1.397(19) . ?
C12 C16 1.56(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.36(2) . ?
C14 C15 1.38(2) . ?
C14 C20 1.557(19) . ?
C16 C17 1.49(2) . ?
C16 C18 1.52(3) . ?
C16 C19 1.51(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.50(2) . ?
C20 C22 1.56(2) . ?
C20 C23 1.57(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.53(2) . ?
C24 C29 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.53(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.51(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.52(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.541(19) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.49(2) . ?
C33 C34 1.39(2) . ?
C33 C38 1.404(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.38(2) . ?
C35 C36 1.40(2) . ?
C35 C39 1.53(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.39(2) . ?
C37 C38 1.43(2) . ?
C37 C43 1.56(2) . ?
C39 C40 1.51(3) . ?
C39 C41 1.53(2) . ?
C39 C42 1.51(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.51(2) . ?
C43 C45 1.55(3) . ?
C43 C46 1.50(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.40(2) . ?
C47 C52 1.41(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.34(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.40(2) . ?
C50 C51 1.40(2) . ?
C50 C53 1.49(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.35(2) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.26(3) . ?
C54 C59 1.41(3) . ?
C54 C60 1.57(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.40(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.41(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.47(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.37(3) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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
Cl1 In1 Cl3 90.43(13) . . ?
O1 In1 Cl1 95.0(3) . . ?
O1 In1 Cl3 171.7(3) . . ?
O1 In1 O3 94.9(4) . . ?
O1 In1 N1 101.2(5) . . ?
O1 In1 N2 88.3(4) . . ?
O3 In1 Cl1 94.2(2) . . ?
O3 In1 Cl3 78.5(3) . . ?
O3 In1 N1 158.7(4) . . ?
O3 In1 N2 89.1(4) . . ?
N1 In1 Cl1 98.2(3) . . ?
N1 In1 Cl3 84.2(4) . . ?
N2 In1 Cl1 175.0(3) . . ?
N2 In1 Cl3 86.6(3) . . ?
N2 In1 N1 77.5(5) . . ?
Cl2 In2 Cl3 90.49(13) . . ?
O2 In2 Cl2 94.7(3) . . ?
O2 In2 Cl3 172.0(3) . . ?
O2 In2 O3 94.7(4) . . ?
O2 In2 N3 101.8(5) . . ?
O2 In2 N4 89.3(4) . . ?
O3 In2 Cl2 96.2(2) . . ?
O3 In2 Cl3 78.6(3) . . ?
O3 In2 N3 158.4(4) . . ?
O3 In2 N4 87.2(4) . . ?
N3 In2 Cl2 96.3(3) . . ?
N3 In2 Cl3 83.7(3) . . ?
N4 In2 Cl2 174.5(3) . . ?
N4 In2 Cl3 85.9(3) . . ?
N4 In2 N3 79.2(4) . . ?
In1 Cl3 In2 88.76(14) . . ?
C15 O1 In1 126.1(9) . . ?
C38 O2 In2 128.5(9) . . ?
In2 O3 In1 114.0(5) . . ?
C47 O3 In1 120.5(10) . . ?
C47 O3 In2 125.5(10) . . ?
C1 N1 In1 104.7(11) . . ?
C7 N1 In1 108.1(10) . . ?
C7 N1 C1 112.2(13) . . ?
C8 N1 In1 112.2(10) . . ?
C8 N1 C1 109.6(12) . . ?
C8 N1 C7 109.9(14) . . ?
In1 N2 H2 106.1 . . ?
C6 N2 In1 114.3(9) . . ?
C6 N2 H2 106.1 . . ?
C6 N2 C9 114.7(12) . . ?
C9 N2 In1 108.8(7) . . ?
C9 N2 H2 106.1 . . ?
C24 N3 In2 104.5(9) . . ?
C30 N3 In2 112.8(10) . . ?
C30 N3 C24 108.0(11) . . ?
C31 N3 In2 107.3(9) . . ?
C31 N3 C24 112.1(12) . . ?
C31 N3 C30 112.0(13) . . ?
In2 N4 H4 109.2 . . ?
C29 N4 In2 110.4(8) . . ?
C29 N4 H4 109.2 . . ?
C32 N4 In2 107.7(7) . . ?
C32 N4 H4 109.2 . . ?
C32 N4 C29 111.1(11) . . ?
N1 C1 H1 107.2 . . ?
N1 C1 C2 113.2(15) . . ?
N1 C1 C6 113.4(13) . . ?
C2 C1 H1 107.2 . . ?
C6 C1 H1 107.2 . . ?
C6 C1 C2 108.4(13) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.4(17) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.0(16) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.0(15) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.2(18) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C1 111.3(12) . . ?
N2 C6 C5 111.9(16) . . ?
N2 C6 H6 107.4 . . ?
C1 C6 H6 107.4 . . ?
C5 C6 C1 111.1(14) . . ?
C5 C6 H6 107.4 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 N2 110.3(13) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C11 C10 C9 120.6(12) . . ?
C11 C10 C15 115.2(14) . . ?
C15 C10 C9 124.2(14) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.9(13) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 115.8(15) . . ?
C11 C12 C16 121.4(13) . . ?
C13 C12 C16 122.7(15) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 C12 124.6(16) . . ?
C14 C13 H13 117.7 . . ?
C13 C14 C15 117.8(13) . . ?
C13 C14 C20 120.3(15) . . ?
C15 C14 C20 121.9(14) . . ?
O1 C15 C10 117.7(14) . . ?
O1 C15 C14 119.8(12) . . ?
C14 C15 C10 122.5(14) . . ?
C17 C16 C12 111.7(16) . . ?
C17 C16 C18 108.0(16) . . ?
C17 C16 C19 109.0(15) . . ?
C18 C16 C12 108.1(15) . . ?
C19 C16 C12 110.8(13) . . ?
C19 C16 C18 109.1(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C23 110.6(13) . . ?
C21 C20 C14 112.8(14) . . ?
C21 C20 C22 110.6(15) . . ?
C21 C20 C23 108.1(14) . . ?
C22 C20 C14 108.1(14) . . ?
C22 C20 C23 106.6(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24 108.3 . . ?
C25 C24 N3 112.2(13) . . ?
C25 C24 H24 108.3 . . ?
C29 C24 N3 110.3(12) . . ?
C29 C24 H24 108.3 . . ?
C29 C24 C25 109.3(13) . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
C24 C25 C26 108.3(15) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.5(15) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.1(15) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.4(15) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
N4 C29 C24 112.4(12) . . ?
N4 C29 C28 109.0(13) . . ?
N4 C29 H29 108.3 . . ?
C24 C29 C28 110.4(13) . . ?
C24 C29 H29 108.3 . . ?
C28 C29 H29 108.3 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 108.2 . . ?
N4 C32 H32B 108.2 . . ?
N4 C32 C33 116.5(12) . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C34 C33 C32 119.4(12) . . ?
C34 C33 C38 119.8(14) . . ?
C38 C33 C32 120.7(14) . . ?
C33 C34 H34 118.3 . . ?
C35 C34 C33 123.3(14) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 C36 115.6(16) . . ?
C34 C35 C39 123.6(14) . . ?
C36 C35 C39 120.8(15) . . ?
C35 C36 H36 117.8 . . ?
C37 C36 C35 124.4(16) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 C38 117.7(14) . . ?
C36 C37 C43 121.2(15) . . ?
C38 C37 C43 121.1(15) . . ?
O2 C38 C33 121.7(15) . . ?
O2 C38 C37 119.3(12) . . ?
C33 C38 C37 119.0(15) . . ?
C35 C39 C41 111.6(15) . . ?
C40 C39 C35 111.2(17) . . ?
C40 C39 C41 102.2(17) . . ?
C40 C39 C42 111.1(18) . . ?
C42 C39 C35 114.9(15) . . ?
C42 C39 C41 104.9(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C37 111.1(16) . . ?
C44 C43 C45 109.8(16) . . ?
C45 C43 C37 107.6(15) . . ?
C46 C43 C37 110.1(14) . . ?
C46 C43 C44 107.3(16) . . ?
C46 C43 C45 111.0(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 120.4(14) . . ?
O3 C47 C52 122.8(15) . . ?
C48 C47 C52 116.8(16) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(17) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 116.8 . . ?
C48 C49 C50 126.5(18) . . ?
C50 C49 H49 116.8 . . ?
C49 C50 C53 125.2(18) . . ?
C51 C50 C49 112.0(18) . . ?
C51 C50 C53 122.8(17) . . ?
C50 C51 H51 117.8 . . ?
C52 C51 C50 124.5(17) . . ?
C52 C51 H51 117.8 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(16) . . ?
C51 C52 H52 119.6 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 114(3) . . ?
C55 C54 C60 123(3) . . ?
C59 C54 C60 122(2) . . ?
C54 C55 H55 116.5 . . ?
C54 C55 C56 127(3) . . ?
C56 C55 H55 116.5 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 120(2) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 122.1 . . ?
C56 C57 C58 116(2) . . ?
C58 C57 H57 122.1 . . ?
C57 C58 H58 122.1 . . ?
C59 C58 C57 116(3) . . ?
C59 C58 H58 122.1 . . ?
C54 C59 H59 116.4 . . ?
C58 C59 C54 127(2) . . ?
C58 C59 H59 116.4 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
In1 O1 C15 C10 -39(2) . . . . ?
In1 O1 C15 C14 139.1(13) . . . . ?
In1 O3 C47 C48 -122.8(15) . . . . ?
In1 O3 C47 C52 54.5(17) . . . . ?
In1 N1 C1 C2 -169.4(12) . . . . ?
In1 N1 C1 C6 -45.4(16) . . . . ?
In1 N2 C6 C1 -22.0(17) . . . . ?
In1 N2 C6 C5 -147.0(11) . . . . ?
In1 N2 C9 C10 -66.6(13) . . . . ?
In2 O2 C38 C33 -31(2) . . . . ?
In2 O2 C38 C37 147.5(12) . . . . ?
In2 O3 C47 C48 53.5(18) . . . . ?
In2 O3 C47 C52 -129.2(14) . . . . ?
In2 N3 C24 C25 -168.0(11) . . . . ?
In2 N3 C24 C29 -45.8(14) . . . . ?
In2 N4 C29 C24 -32.9(14) . . . . ?
In2 N4 C29 C28 -155.5(10) . . . . ?
In2 N4 C32 C33 -63.4(14) . . . . ?
O3 C47 C48 C49 176.1(18) . . . . ?
O3 C47 C52 C51 -178.1(16) . . . . ?
N1 C1 C2 C3 -174.3(14) . . . . ?
N1 C1 C6 N2 47(2) . . . . ?
N1 C1 C6 C5 172.4(15) . . . . ?
N2 C9 C10 C11 -113.4(15) . . . . ?
N2 C9 C10 C15 67(2) . . . . ?
N3 C24 C25 C26 -175.1(14) . . . . ?
N3 C24 C29 N4 54.8(17) . . . . ?
N3 C24 C29 C28 176.7(13) . . . . ?
N4 C32 C33 C34 -119.7(15) . . . . ?
N4 C32 C33 C38 63(2) . . . . ?
C1 C2 C3 C4 -58(2) . . . . ?
C2 C1 C6 N2 173.4(14) . . . . ?
C2 C1 C6 C5 -61(2) . . . . ?
C2 C3 C4 C5 57(2) . . . . ?
C3 C4 C5 C6 -57(2) . . . . ?
C4 C5 C6 N2 -175.2(14) . . . . ?
C4 C5 C6 C1 60(2) . . . . ?
C6 N2 C9 C10 62.8(15) . . . . ?
C6 C1 C2 C3 59.0(19) . . . . ?
C7 N1 C1 C2 -52.3(19) . . . . ?
C7 N1 C1 C6 72(2) . . . . ?
C8 N1 C1 C2 70.1(18) . . . . ?
C8 N1 C1 C6 -166.0(15) . . . . ?
C9 N2 C6 C1 -148.6(14) . . . . ?
C9 N2 C6 C5 86.4(16) . . . . ?
C9 C10 C11 C12 -179.4(16) . . . . ?
C9 C10 C15 O1 -7(2) . . . . ?
C9 C10 C15 C14 174.8(16) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C16 -173.4(16) . . . . ?
C11 C10 C15 O1 173.3(14) . . . . ?
C11 C10 C15 C14 -5(2) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C11 C12 C16 C17 -31(2) . . . . ?
C11 C12 C16 C18 88(2) . . . . ?
C11 C12 C16 C19 -152.5(16) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C12 C13 C14 C20 175.9(16) . . . . ?
C13 C12 C16 C17 152.9(17) . . . . ?
C13 C12 C16 C18 -88(2) . . . . ?
C13 C12 C16 C19 31(2) . . . . ?
C13 C14 C15 O1 -172.8(15) . . . . ?
C13 C14 C15 C10 6(3) . . . . ?
C13 C14 C20 C21 1(2) . . . . ?
C13 C14 C20 C22 -121.1(18) . . . . ?
C13 C14 C20 C23 122.6(18) . . . . ?
C15 C10 C11 C12 1(2) . . . . ?
C15 C14 C20 C21 178.8(16) . . . . ?
C15 C14 C20 C22 56(2) . . . . ?
C15 C14 C20 C23 -60(2) . . . . ?
C16 C12 C13 C14 173.7(16) . . . . ?
C20 C14 C15 O1 10(2) . . . . ?
C20 C14 C15 C10 -171.7(16) . . . . ?
C24 C25 C26 C27 -62(2) . . . . ?
C25 C24 C29 N4 178.6(12) . . . . ?
C25 C24 C29 C28 -59.5(18) . . . . ?
C25 C26 C27 C28 59(2) . . . . ?
C26 C27 C28 C29 -56(2) . . . . ?
C27 C28 C29 N4 179.8(13) . . . . ?
C27 C28 C29 C24 56.0(19) . . . . ?
C29 N4 C32 C33 57.6(15) . . . . ?
C29 C24 C25 C26 62.2(18) . . . . ?
C30 N3 C24 C25 71.8(17) . . . . ?
C30 N3 C24 C29 -166.1(14) . . . . ?
C31 N3 C24 C25 -52.1(18) . . . . ?
C31 N3 C24 C29 70.1(17) . . . . ?
C32 N4 C29 C24 -152.3(12) . . . . ?
C32 N4 C29 C28 85.0(14) . . . . ?
C32 C33 C34 C35 -175.0(15) . . . . ?
C32 C33 C38 O2 -8(2) . . . . ?
C32 C33 C38 C37 173.2(15) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C33 C34 C35 C39 -178.8(16) . . . . ?
C34 C33 C38 O2 174.7(15) . . . . ?
C34 C33 C38 C37 -4(2) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C34 C35 C39 C40 87(2) . . . . ?
C34 C35 C39 C41 -26(3) . . . . ?
C34 C35 C39 C42 -145.1(19) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C35 C36 C37 C43 176.1(16) . . . . ?
C36 C35 C39 C40 -91(2) . . . . ?
C36 C35 C39 C41 155.2(17) . . . . ?
C36 C35 C39 C42 36(3) . . . . ?
C36 C37 C38 O2 -175.5(15) . . . . ?
C36 C37 C38 C33 3(2) . . . . ?
C36 C37 C43 C44 2(2) . . . . ?
C36 C37 C43 C45 -118.4(19) . . . . ?
C36 C37 C43 C46 120(2) . . . . ?
C38 C33 C34 C35 2(3) . . . . ?
C38 C37 C43 C44 178.7(16) . . . . ?
C38 C37 C43 C45 59(2) . . . . ?
C38 C37 C43 C46 -63(2) . . . . ?
C39 C35 C36 C37 178.2(17) . . . . ?
C43 C37 C38 O2 7(3) . . . . ?
C43 C37 C38 C33 -173.6(16) . . . . ?
C47 C48 C49 C50 5(4) . . . . ?
C48 C47 C52 C51 -1(3) . . . . ?
C48 C49 C50 C51 -6(4) . . . . ?
C48 C49 C50 C53 177(3) . . . . ?
C49 C50 C51 C52 4(3) . . . . ?
C50 C51 C52 C47 -1(3) . . . . ?
C52 C47 C48 C49 -1(3) . . . . ?
C53 C50 C51 C52 -180(2) . . . . ?
C54 C55 C56 C57 -4(4) . . . . ?
C55 C54 C59 C58 2(4) . . . . ?
C55 C56 C57 C58 5(3) . . . . ?
C56 C57 C58 C59 -2(3) . . . . ?
C57 C58 C59 C54 -1(3) . . . . ?
C59 C54 C55 C56 1(4) . . . . ?
C60 C54 C55 C56 -179(2) . . . . ?
C60 C54 C59 C58 -178(2) . . . . ?

_platon_squeeze_details          ?
# end Validation Reply Form
# SQUEEZE RESULTS (Version = 21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 511 131 ' '
2 0.000 1.000 0.500 511 131 ' '
3 0.477 0.578 0.141 11 0 ' '
4 0.477 0.922 0.641 11 0 ' '
5 0.523 0.078 0.358 11 0 ' '
6 0.523 0.422 0.858 11 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT213_pm166_sq_2          
;
PROBLEM: Atom C39             has ADP max/min Ratio .....        4.4 oblate
RESPONSE: This may be the result of poor data quality.  There are several 
atoms with nearly NPD ellipses, however the geometry around these atoms
are consistent with their atom assignment.
;
_vrf_PLAT342_pm166_sq_2          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0275 Ang.  
RESPONSE: Again this is likely a result of poor data quality.
;
_vrf_THETM01_pm166_sq_2          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This was a poorly scattering crystal, with little or no 
data to be found beyond 0.93A.
;
####################################################################### 
# 
# 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_pm146_5
_database_code_depnum_ccdc_archive 'CCDC 1526395'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C52 H82 Cl3 In2 N5 O5), 2(C H Cl3), 0.53(H2 O)'
_chemical_formula_sum            'C106 H167.07 Cl12 In4 N10 O10.53'
_chemical_formula_weight         2634.80
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.446(2)
_cell_length_b                   18.137(2)
_cell_length_c                   21.873(3)
_cell_angle_alpha                111.592(3)
_cell_angle_beta                 102.906(3)
_cell_angle_gamma                98.059(3)
_cell_volume                     6081.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0787 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.8433. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             2715
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102117
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.831
_diffrn_reflns_theta_max         25.831
_diffrn_reflns_theta_min         1.049
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  DUO_Mo
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14068
_reflns_number_total             23130
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         23130
_refine_ls_number_restraints     2295
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+10.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl10-C106 \\sim Cl12-C106 \\sim Cl11-C106
 with sigma of 0.01
 Cl13-C107 \\sim Cl15-C107 \\sim Cl14-C107
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C107) = Uanis(Cl12)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(C107)=Sof(H107)=1-FVAR(1)
 Sof(Cl10)=Sof(Cl11)=Sof(Cl12)=Sof(C106)=Sof(H106)=FVAR(1)
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(O11)=Sof(H11C)=Sof(H11D)=FVAR(3)
6.a Free rotating group:
 O11(H11C,H11D)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C9(H9), C14(H14), C32(H32), C33(H33), N7(H7), N9(H9A),
 C61(H61), C62(H62), C84(H84), C85(H85), C105(H105), C106(H106), C107(H107)
6.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,
 H15B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
  C67(H67A,H67B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C19(H19), C21(H21), C42(H42), C44(H44),
 C54(H54), C55(H55), C57(H57), C58(H58), C71(H71), C73(H73), C94(H94), C96(H96)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,
 H48E,H48F), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10C,H10D,H10E), C102(H10F,H10G,H10H),
 C103(H10I,H10J,H10K), C104(H10L,H10M,H10N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.10072(2) 0.25334(2) 1.03081(2) 0.01730(10) Uani 1 1 d . U . . .
In2 In 0.11367(2) 0.27721(2) 1.02905(2) 0.01545(10) Uani 1 1 d . U . . .
Cl1 Cl -0.10734(9) 0.11758(8) 1.02704(7) 0.0220(3) Uani 1 1 d . U . . .
Cl2 Cl 0.13400(9) 0.41741(8) 1.04222(7) 0.0263(3) Uani 1 1 d . U . . .
Cl3 Cl 0.04039(8) 0.31228(8) 1.12503(7) 0.0203(3) Uani 1 1 d . U . . .
O2 O 0.1424(2) 0.2310(2) 0.93778(18) 0.0200(9) Uani 1 1 d . U . . .
O1 O -0.1994(2) 0.2167(2) 0.94467(19) 0.0235(9) Uani 1 1 d . U . . .
O3 O -0.0154(2) 0.2449(2) 0.96999(19) 0.0195(8) Uani 1 1 d . U . . .
O4 O -0.1618(3) 0.0714(3) 0.6496(2) 0.0420(12) Uani 1 1 d . U . . .
O5 O -0.0929(4) 0.1864(4) 0.6610(3) 0.080(2) Uani 1 1 d . U . . .
N1 N -0.1524(3) 0.3040(3) 1.1225(2) 0.0220(11) Uani 1 1 d . U . . .
N2 N -0.0936(3) 0.3841(3) 1.0460(2) 0.0205(10) Uani 1 1 d . U . . .
H2 H -0.034752 0.411669 1.060087 0.025 Uiso 1 1 calc R . . . .
N3 N 0.2275(3) 0.2917(3) 1.1158(2) 0.0183(10) Uani 1 1 d . U . . .
N4 N 0.0952(3) 0.1515(3) 1.0288(2) 0.0154(10) Uani 1 1 d . U . . .
H4 H 0.041547 0.138936 1.036692 0.019 Uiso 1 1 calc R . . . .
N5 N -0.1161(3) 0.1396(4) 0.6848(3) 0.0379(13) Uani 1 1 d . U . . .
C1 C -0.0406(3) 0.2191(3) 0.9005(3) 0.0192(12) Uani 1 1 d . U . . .
C2 C -0.0938(3) 0.1435(3) 0.8587(3) 0.0225(13) Uani 1 1 d . U . . .
H2A H -0.112942 0.109206 0.878827 0.027 Uiso 1 1 calc R . . . .
C3 C -0.1193(4) 0.1176(4) 0.7883(3) 0.0243(13) Uani 1 1 d . U . . .
H3 H -0.156397 0.066005 0.759932 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0904(4) 0.1675(4) 0.7595(3) 0.0258(13) Uani 1 1 d . U . . .
C5 C -0.0383(4) 0.2431(4) 0.7999(3) 0.0317(15) Uani 1 1 d . U . . .
H5 H -0.019851 0.276980 0.779133 0.038 Uiso 1 1 calc R . . . .
C6 C -0.0128(4) 0.2696(4) 0.8704(3) 0.0277(14) Uani 1 1 d . U . . .
H6 H 0.023447 0.321750 0.898473 0.033 Uiso 1 1 calc R . . . .
C7 C -0.1267(4) 0.2686(4) 1.1735(3) 0.0314(15) Uani 1 1 d . U . . .
H7A H -0.141019 0.208814 1.149815 0.047 Uiso 1 1 calc GR . . . .
H7B H -0.154394 0.285475 1.208901 0.047 Uiso 1 1 calc GR . . . .
H7C H -0.067920 0.288472 1.195152 0.047 Uiso 1 1 calc GR . . . .
C8 C -0.2421(3) 0.2783(4) 1.0949(3) 0.0271(14) Uani 1 1 d . U . . .
H8A H -0.260504 0.303364 1.063353 0.041 Uiso 1 1 calc GR . . . .
H8B H -0.265635 0.295953 1.133086 0.041 Uiso 1 1 calc GR . . . .
H8C H -0.259449 0.218609 1.070175 0.041 Uiso 1 1 calc GR . . . .
C9 C -0.1197(4) 0.3949(3) 1.1552(3) 0.0241(13) Uani 1 1 d . U . . .
H9 H -0.060549 0.405463 1.178584 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1565(4) 0.4405(4) 1.2103(3) 0.0371(16) Uani 1 1 d . U . . .
H10A H -0.150384 0.418015 1.245563 0.045 Uiso 1 1 calc R . . . .
H10B H -0.215104 0.432758 1.189267 0.045 Uiso 1 1 calc R . . . .
C11 C -0.1148(4) 0.5316(4) 1.2445(4) 0.0490(18) Uani 1 1 d . U . . .
H11A H -0.140692 0.560631 1.279097 0.059 Uiso 1 1 calc R . . . .
H11B H -0.057031 0.539730 1.268504 0.059 Uiso 1 1 calc R . . . .
C12 C -0.1210(4) 0.5669(4) 1.1912(4) 0.0471(18) Uani 1 1 d . U . . .
H12A H -0.091102 0.625199 1.214021 0.056 Uiso 1 1 calc R . . . .
H12B H -0.178621 0.564039 1.170895 0.056 Uiso 1 1 calc R . . . .
C13 C -0.0866(4) 0.5213(3) 1.1342(3) 0.0354(16) Uani 1 1 d . U . . .
H13A H -0.027319 0.530670 1.153331 0.043 Uiso 1 1 calc R . . . .
H13B H -0.096245 0.542929 1.098385 0.043 Uiso 1 1 calc R . . . .
C14 C -0.1258(4) 0.4294(3) 1.1014(3) 0.0264(13) Uani 1 1 d . U . . .
H14 H -0.184876 0.422224 1.079808 0.032 Uiso 1 1 calc R . . . .
C15 C -0.1322(3) 0.3853(3) 0.9776(3) 0.0219(13) Uani 1 1 d . U . . .
H15A H -0.124037 0.442818 0.983122 0.026 Uiso 1 1 calc R . . . .
H15B H -0.104609 0.357146 0.944142 0.026 Uiso 1 1 calc R . . . .
C16 C -0.2215(3) 0.3450(3) 0.9490(3) 0.0229(13) Uani 1 1 d . U . . .
C17 C -0.2499(3) 0.2610(3) 0.9296(3) 0.0217(13) Uani 1 1 d . U . . .
C18 C -0.3327(3) 0.2233(3) 0.8936(3) 0.0232(13) Uani 1 1 d . U . . .
C19 C -0.3834(4) 0.2726(4) 0.8818(3) 0.0267(14) Uani 1 1 d . U . . .
H19 H -0.439147 0.247236 0.857542 0.032 Uiso 1 1 calc R . . . .
C20 C -0.3576(4) 0.3563(4) 0.9033(3) 0.0257(13) Uani 1 1 d . U . . .
C21 C -0.2761(4) 0.3920(4) 0.9367(3) 0.0267(14) Uani 1 1 d . U . . .
H21 H -0.256403 0.449205 0.951746 0.032 Uiso 1 1 calc R . . . .
C22 C -0.4186(4) 0.4069(4) 0.8919(3) 0.0325(15) Uani 1 1 d . U . . .
C23 C -0.4702(6) 0.4107(6) 0.9406(4) 0.086(3) Uani 1 1 d . U . . .
H23A H -0.495137 0.355006 0.933259 0.129 Uiso 1 1 calc GR . . . .
H23B H -0.512677 0.438534 0.931357 0.129 Uiso 1 1 calc GR . . . .
H23C H -0.435678 0.440841 0.988424 0.129 Uiso 1 1 calc GR . . . .
C24 C -0.3774(5) 0.4913(4) 0.9038(6) 0.100(4) Uani 1 1 d . U . . .
H24A H -0.418161 0.522012 0.897512 0.149 Uiso 1 1 calc GR . . . .
H24B H -0.346617 0.487736 0.870824 0.149 Uiso 1 1 calc GR . . . .
H24C H -0.340303 0.519287 0.950829 0.149 Uiso 1 1 calc GR . . . .
C25 C -0.4761(4) 0.3652(4) 0.8184(3) 0.0393(17) Uani 1 1 d . U . . .
H25A H -0.503246 0.309440 0.809231 0.059 Uiso 1 1 calc GR . . . .
H25B H -0.445176 0.363095 0.785749 0.059 Uiso 1 1 calc GR . . . .
H25C H -0.516878 0.396251 0.812972 0.059 Uiso 1 1 calc GR . . . .
C26 C -0.3654(4) 0.1297(4) 0.8653(3) 0.0308(14) Uani 1 1 d . U . . .
C27 C -0.3560(4) 0.1024(4) 0.9248(3) 0.0379(17) Uani 1 1 d . U . . .
H27A H -0.298306 0.114949 0.949690 0.057 Uiso 1 1 calc GR . . . .
H27B H -0.379290 0.043411 0.906293 0.057 Uiso 1 1 calc GR . . . .
H27C H -0.384374 0.131586 0.956457 0.057 Uiso 1 1 calc GR . . . .
C28 C -0.3193(4) 0.0852(4) 0.8175(3) 0.0354(16) Uani 1 1 d . U . . .
H28A H -0.325882 0.101349 0.778863 0.053 Uiso 1 1 calc GR . . . .
H28B H -0.340905 0.026034 0.799869 0.053 Uiso 1 1 calc GR . . . .
H28C H -0.261648 0.099782 0.843008 0.053 Uiso 1 1 calc GR . . . .
C29 C -0.4560(4) 0.1025(4) 0.8251(3) 0.0391(17) Uani 1 1 d . U . . .
H29A H -0.486475 0.131101 0.854799 0.059 Uiso 1 1 calc GR . . . .
H29B H -0.475246 0.043324 0.809846 0.059 Uiso 1 1 calc GR . . . .
H29C H -0.463964 0.115577 0.784785 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.2506(4) 0.3754(3) 1.1718(3) 0.0245(14) Uani 1 1 d . U . . .
H30A H 0.263479 0.415602 1.153209 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.298270 0.380602 1.208184 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.205418 0.385177 1.190895 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.2959(3) 0.2777(4) 1.0869(3) 0.0265(14) Uani 1 1 d . U . . .
H31A H 0.283402 0.220638 1.053517 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.345283 0.289160 1.124112 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.304322 0.314003 1.063792 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.2019(3) 0.2298(3) 1.1433(3) 0.0178(12) Uani 1 1 d . U . . .
H32 H 0.162128 0.249500 1.168136 0.021 Uiso 1 1 calc R . . . .
C33 C 0.1580(3) 0.1466(3) 1.0853(3) 0.0161(11) Uani 1 1 d . U . . .
H33 H 0.199325 0.122398 1.064917 0.019 Uiso 1 1 calc R . . . .
C34 C 0.1205(3) 0.0892(3) 1.1135(3) 0.0207(13) Uani 1 1 d . U . . .
H34A H 0.078412 0.111022 1.133324 0.025 Uiso 1 1 calc R . . . .
H34B H 0.094039 0.034653 1.075364 0.025 Uiso 1 1 calc R . . . .
C35 C 0.1853(4) 0.0809(3) 1.1688(3) 0.0230(13) Uani 1 1 d . U . . .
H35A H 0.158800 0.048439 1.189562 0.028 Uiso 1 1 calc R . . . .
H35B H 0.222232 0.051035 1.147173 0.028 Uiso 1 1 calc R . . . .
C36 C 0.2339(4) 0.1627(3) 1.2246(3) 0.0246(13) Uani 1 1 d . U . . .
H36A H 0.278260 0.154635 1.256784 0.030 Uiso 1 1 calc R . . . .
H36B H 0.198555 0.189112 1.251020 0.030 Uiso 1 1 calc R . . . .
C37 C 0.2704(4) 0.2197(3) 1.1948(3) 0.0225(13) Uani 1 1 d . U . . .
H37A H 0.300047 0.273716 1.232441 0.027 Uiso 1 1 calc R . . . .
H37B H 0.309238 0.195817 1.171405 0.027 Uiso 1 1 calc R . . . .
C38 C 0.0898(3) 0.0903(3) 0.9595(3) 0.0161(12) Uani 1 1 d . U . . .
H38A H 0.042886 0.091429 0.925042 0.019 Uiso 1 1 calc R . . . .
H38B H 0.080063 0.035026 0.959235 0.019 Uiso 1 1 calc R . . . .
C39 C 0.1651(3) 0.1052(3) 0.9388(3) 0.0153(11) Uani 1 1 d . U . . .
C40 C 0.1841(3) 0.1732(3) 0.9242(3) 0.0172(12) Uani 1 1 d . U . . .
C41 C 0.2461(3) 0.1780(3) 0.8923(3) 0.0199(12) Uani 1 1 d . U . . .
C42 C 0.2931(3) 0.1221(3) 0.8872(3) 0.0221(13) Uani 1 1 d . U . . .
H42 H 0.336382 0.126954 0.868059 0.027 Uiso 1 1 calc R . . . .
C43 C 0.2810(3) 0.0592(3) 0.9085(3) 0.0193(12) Uani 1 1 d . U . . .
C44 C 0.2140(3) 0.0497(3) 0.9314(3) 0.0183(12) Uani 1 1 d . U . . .
H44 H 0.200995 0.004322 0.942373 0.022 Uiso 1 1 calc R . . . .
C45 C 0.3394(4) 0.0041(4) 0.9062(3) 0.0284(14) Uani 1 1 d . U . . .
C49 C 0.2590(4) 0.2437(4) 0.8636(3) 0.0278(14) Uani 1 1 d . U . . .
C50 C 0.2879(4) 0.3299(4) 0.9231(3) 0.0404(17) Uani 1 1 d . U . . .
H50A H 0.247444 0.339005 0.947938 0.061 Uiso 1 1 calc GR . . . .
H50B H 0.295068 0.371001 0.904364 0.061 Uiso 1 1 calc GR . . . .
H50C H 0.339733 0.334417 0.954740 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.3226(4) 0.2319(4) 0.8250(4) 0.0397(18) Uani 1 1 d . U . . .
H51A H 0.374880 0.237989 0.856774 0.060 Uiso 1 1 calc GR . . . .
H51B H 0.327989 0.272996 0.806068 0.060 Uiso 1 1 calc GR . . . .
H51C H 0.305579 0.177054 0.787297 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.1790(4) 0.2361(4) 0.8136(3) 0.0387(17) Uani 1 1 d . U . . .
H52A H 0.160637 0.180985 0.776422 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.186666 0.276454 0.794169 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.138256 0.246141 0.838118 0.058 Uiso 1 1 calc GR . . . .
C46 C 0.4244(5) 0.0554(6) 0.9569(5) 0.039(2) Uani 0.740(9) 1 d . U P A 1
H46A H 0.441590 0.102633 0.947162 0.058 Uiso 0.740(9) 1 calc GR . P A 1
H46B H 0.463585 0.021505 0.951292 0.058 Uiso 0.740(9) 1 calc GR . P A 1
H46C H 0.421645 0.074481 1.004349 0.058 Uiso 0.740(9) 1 calc GR . P A 1
C47 C 0.3122(6) -0.0677(6) 0.9197(6) 0.043(3) Uani 0.740(9) 1 d . U P A 1
H47A H 0.308681 -0.049340 0.966840 0.064 Uiso 0.740(9) 1 calc GR . P A 1
H47B H 0.351110 -0.101910 0.914018 0.064 Uiso 0.740(9) 1 calc GR . P A 1
H47C H 0.258726 -0.099510 0.887083 0.064 Uiso 0.740(9) 1 calc GR . P A 1
C48 C 0.3518(5) -0.0300(5) 0.8325(4) 0.028(2) Uani 0.740(9) 1 d . U P A 1
H48A H 0.299882 -0.063188 0.797907 0.043 Uiso 0.740(9) 1 calc GR . P A 1
H48B H 0.391035 -0.063889 0.831589 0.043 Uiso 0.740(9) 1 calc GR . P A 1
H48C H 0.372236 0.015762 0.822086 0.043 Uiso 0.740(9) 1 calc GR . P A 1
C46A C 0.3701(15) 0.0151(18) 0.9895(13) 0.040(6) Uani 0.260(9) 1 d . U P A 2
H46D H 0.396741 0.072633 1.019807 0.061 Uiso 0.260(9) 1 calc GR . P A 2
H46E H 0.408231 -0.018753 0.993903 0.061 Uiso 0.260(9) 1 calc GR . P A 2
H46F H 0.322808 -0.002081 1.002700 0.061 Uiso 0.260(9) 1 calc GR . P A 2
C47A C 0.2900(18) -0.0871(17) 0.865(2) 0.057(8) Uani 0.260(9) 1 d . U P A 2
H47D H 0.244464 -0.096917 0.882299 0.086 Uiso 0.260(9) 1 calc GR . P A 2
H47E H 0.325315 -0.123282 0.869638 0.086 Uiso 0.260(9) 1 calc GR . P A 2
H47F H 0.269160 -0.098091 0.815806 0.086 Uiso 0.260(9) 1 calc GR . P A 2
C48A C 0.4088(15) 0.0257(18) 0.8887(15) 0.042(7) Uani 0.260(9) 1 d . U P A 2
H48D H 0.393690 0.015018 0.839730 0.063 Uiso 0.260(9) 1 calc GR . P A 2
H48E H 0.446875 -0.006751 0.897527 0.063 Uiso 0.260(9) 1 calc GR . P A 2
H48F H 0.434573 0.083955 0.916493 0.063 Uiso 0.260(9) 1 calc GR . P A 2
In3 In 0.35594(2) 0.30364(3) 0.53592(2) 0.02074(11) Uani 1 1 d . U . . .
In4 In 0.53713(3) 0.21642(3) 0.54160(2) 0.02714(12) Uani 1 1 d . U . . .
Cl4 Cl 0.41385(12) 0.44859(10) 0.59061(9) 0.0475(5) Uani 1 1 d . U . . .
Cl5 Cl 0.44414(9) 0.08336(10) 0.48812(9) 0.0389(4) Uani 1 1 d . U . . .
Cl6 Cl 0.45671(9) 0.27532(10) 0.62829(8) 0.0312(4) Uani 1 1 d . U . . .
O6 O 0.2837(2) 0.3048(2) 0.44697(18) 0.0204(9) Uani 1 1 d . U . . .
O7 O 0.5965(2) 0.1921(2) 0.4665(2) 0.0277(10) Uani 1 1 d . U . . .
O8 O 0.4523(2) 0.2700(2) 0.48946(19) 0.0237(9) Uani 1 1 d . U . . .
O9 O 0.4587(3) 0.3632(3) 0.2423(2) 0.0440(12) Uani 1 1 d . U . . .
O10 O 0.4722(3) 0.2384(3) 0.1998(2) 0.0505(13) Uani 1 1 d . U . . .
N6 N 0.2705(3) 0.3102(3) 0.6055(2) 0.0257(11) Uani 1 1 d . U . . .
N7 N 0.2893(3) 0.1727(3) 0.4967(2) 0.0217(11) Uani 1 1 d . U . . .
H7 H 0.328695 0.143269 0.511987 0.026 Uiso 1 1 calc R . . . .
N8 N 0.6197(3) 0.1928(4) 0.6281(3) 0.0399(13) Uani 1 1 d . U . . .
N9 N 0.6317(3) 0.3363(3) 0.6006(2) 0.0250(11) Uani 1 1 d . U . . .
H9A H 0.605322 0.378913 0.625049 0.030 Uiso 1 1 calc R . . . .
N10 N 0.4651(3) 0.2970(4) 0.2463(3) 0.0393(13) Uani 1 1 d . U . . .
C53 C 0.4537(3) 0.2762(4) 0.4291(3) 0.0247(13) Uani 1 1 d . U . . .
C54 C 0.4532(4) 0.2067(4) 0.3720(3) 0.0317(15) Uani 1 1 d . U . . .
H54 H 0.449633 0.155252 0.374535 0.038 Uiso 1 1 calc R . . . .
C55 C 0.4579(4) 0.2139(4) 0.3122(3) 0.0322(15) Uani 1 1 d . U . . .
H55 H 0.459036 0.168206 0.273360 0.039 Uiso 1 1 calc R . . . .
C56 C 0.4611(3) 0.2901(4) 0.3107(3) 0.0297(14) Uani 1 1 d . U . . .
C57 C 0.4605(4) 0.3580(4) 0.3650(3) 0.0331(15) Uani 1 1 d . U . . .
H57 H 0.461747 0.408696 0.361282 0.040 Uiso 1 1 calc R . . . .
C58 C 0.4580(3) 0.3516(4) 0.4259(3) 0.0284(14) Uani 1 1 d . U . . .
H58 H 0.459342 0.398323 0.464927 0.034 Uiso 1 1 calc R . . . .
C59 C 0.2060(4) 0.3456(4) 0.5784(3) 0.0347(16) Uani 1 1 d . U . . .
H59A H 0.177006 0.309187 0.530125 0.052 Uiso 1 1 calc GR . . . .
H59B H 0.230724 0.399308 0.581514 0.052 Uiso 1 1 calc GR . . . .
H59C H 0.167810 0.351532 0.605607 0.052 Uiso 1 1 calc GR . . . .
C60 C 0.3122(4) 0.3679(4) 0.6785(3) 0.0401(17) Uani 1 1 d . U . . .
H60A H 0.336143 0.421243 0.680459 0.060 Uiso 1 1 calc GR . . . .
H60B H 0.355102 0.346467 0.698370 0.060 Uiso 1 1 calc GR . . . .
H60C H 0.272942 0.373990 0.704681 0.060 Uiso 1 1 calc GR . . . .
C61 C 0.2410(4) 0.2257(4) 0.5991(3) 0.0282(13) Uani 1 1 d . U . . .
H61 H 0.286595 0.213410 0.627497 0.034 Uiso 1 1 calc R . . . .
C62 C 0.2212(4) 0.1632(4) 0.5261(3) 0.0259(13) Uani 1 1 d . U . . .
H62 H 0.173727 0.173536 0.498015 0.031 Uiso 1 1 calc R . . . .
C63 C 0.1953(4) 0.0769(4) 0.5209(3) 0.0385(16) Uani 1 1 d . U . . .
H63A H 0.180401 0.037689 0.471998 0.046 Uiso 1 1 calc R . . . .
H63B H 0.241676 0.064153 0.547051 0.046 Uiso 1 1 calc R . . . .
C64 C 0.1241(4) 0.0659(5) 0.5482(3) 0.0492(19) Uani 1 1 d . U . . .
H64A H 0.111770 0.010116 0.546577 0.059 Uiso 1 1 calc R . . . .
H64B H 0.075631 0.072524 0.519076 0.059 Uiso 1 1 calc R . . . .
C65 C 0.1443(5) 0.1291(4) 0.6223(4) 0.0487(19) Uani 1 1 d . U . . .
H65A H 0.096552 0.123734 0.639078 0.058 Uiso 1 1 calc R . . . .
H65B H 0.189460 0.118877 0.652112 0.058 Uiso 1 1 calc R . . . .
C66 C 0.1685(4) 0.2155(4) 0.6268(3) 0.0384(16) Uani 1 1 d . U . . .
H66A H 0.182942 0.255346 0.675372 0.046 Uiso 1 1 calc R . . . .
H66B H 0.121897 0.227096 0.599805 0.046 Uiso 1 1 calc R . . . .
C67 C 0.2635(3) 0.1361(3) 0.4196(3) 0.0183(12) Uani 1 1 d . U . . .
H67A H 0.244176 0.076032 0.401962 0.022 Uiso 1 1 calc R . . . .
H67B H 0.310699 0.147761 0.403613 0.022 Uiso 1 1 calc R . . . .
C68 C 0.1970(3) 0.1697(3) 0.3909(3) 0.0192(12) Uani 1 1 d . U . . .
C69 C 0.2111(3) 0.2538(3) 0.4058(3) 0.0196(12) Uani 1 1 d . U . . .
C70 C 0.1500(3) 0.2813(3) 0.3735(3) 0.0191(12) Uani 1 1 d . U . . .
C71 C 0.0743(3) 0.2267(3) 0.3346(3) 0.0233(13) Uani 1 1 d . U . . .
H71 H 0.032103 0.246611 0.315145 0.028 Uiso 1 1 calc R . . . .
C72 C 0.0578(3) 0.1441(3) 0.3231(3) 0.0203(12) Uani 1 1 d . U . . .
C73 C 0.1216(3) 0.1175(3) 0.3515(3) 0.0188(12) Uani 1 1 d . U . . .
H73 H 0.113224 0.061443 0.343708 0.023 Uiso 1 1 calc R . . . .
C74 C -0.0260(4) 0.0847(4) 0.2830(3) 0.0274(13) Uani 1 1 d . U . . .
C75 C -0.0185(4) 0.0157(4) 0.2201(3) 0.048(2) Uani 1 1 d . U . . .
H75A H 0.021830 -0.011519 0.235072 0.072 Uiso 1 1 calc GR . . . .
H75B H -0.001521 0.038364 0.189550 0.072 Uiso 1 1 calc GR . . . .
H75C H -0.071168 -0.024008 0.195344 0.072 Uiso 1 1 calc GR . . . .
C76 C -0.0548(4) 0.0446(4) 0.3276(3) 0.0388(17) Uani 1 1 d . U . . .
H76A H -0.061793 0.086667 0.368155 0.058 Uiso 1 1 calc GR . . . .
H76B H -0.014405 0.017337 0.342324 0.058 Uiso 1 1 calc GR . . . .
H76C H -0.106713 0.004291 0.300546 0.058 Uiso 1 1 calc GR . . . .
C77 C -0.0905(4) 0.1252(4) 0.2604(4) 0.0461(19) Uani 1 1 d . U . . .
H77A H -0.075540 0.147497 0.228933 0.069 Uiso 1 1 calc GR . . . .
H77B H -0.094900 0.169607 0.300860 0.069 Uiso 1 1 calc GR . . . .
H77C H -0.142765 0.084708 0.236779 0.069 Uiso 1 1 calc GR . . . .
C78 C 0.1654(4) 0.3702(3) 0.3791(3) 0.0238(13) Uani 1 1 d . U . . .
C79 C 0.1865(4) 0.4317(3) 0.4546(3) 0.0270(14) Uani 1 1 d . U . . .
H79A H 0.233955 0.423169 0.482411 0.041 Uiso 1 1 calc GR . . . .
H79B H 0.140307 0.423683 0.472040 0.041 Uiso 1 1 calc GR . . . .
H79C H 0.198567 0.487532 0.457490 0.041 Uiso 1 1 calc GR . . . .
C80 C 0.0927(4) 0.3866(4) 0.3373(3) 0.0348(16) Uani 1 1 d . U . . .
H80A H 0.047046 0.380915 0.355854 0.052 Uiso 1 1 calc GR . . . .
H80B H 0.077254 0.347131 0.289097 0.052 Uiso 1 1 calc GR . . . .
H80C H 0.106941 0.442179 0.340128 0.052 Uiso 1 1 calc GR . . . .
C81 C 0.2371(4) 0.3850(4) 0.3510(3) 0.0276(14) Uani 1 1 d . U . . .
H81A H 0.223140 0.346890 0.302463 0.041 Uiso 1 1 calc GR . . . .
H81B H 0.285292 0.376107 0.377632 0.041 Uiso 1 1 calc GR . . . .
H81C H 0.248355 0.441310 0.354992 0.041 Uiso 1 1 calc GR . . . .
C82 C 0.5700(4) 0.1501(6) 0.6585(5) 0.072(3) Uani 1 1 d . U . . .
H82A H 0.537325 0.096844 0.622735 0.107 Uiso 1 1 calc GR . . . .
H82B H 0.534135 0.183402 0.677074 0.107 Uiso 1 1 calc GR . . . .
H82C H 0.606088 0.142107 0.695624 0.107 Uiso 1 1 calc GR . . . .
C83 C 0.6681(4) 0.1378(4) 0.5949(4) 0.052(2) Uani 1 1 d . U . . .
H83A H 0.706544 0.167418 0.580388 0.078 Uiso 1 1 calc GR . . . .
H83B H 0.631648 0.090258 0.554607 0.078 Uiso 1 1 calc GR . . . .
H83C H 0.697864 0.119367 0.627880 0.078 Uiso 1 1 calc GR . . . .
C84 C 0.6995(4) 0.3305(4) 0.6531(3) 0.0341(15) Uani 1 1 d . U . . .
H84 H 0.737685 0.305997 0.628462 0.041 Uiso 1 1 calc R . . . .
C85 C 0.6702(4) 0.2744(5) 0.6834(4) 0.0452(17) Uani 1 1 d . U . . .
H85 H 0.632933 0.300124 0.708612 0.054 Uiso 1 1 calc R . . . .
C86 C 0.7399(4) 0.2704(5) 0.7375(4) 0.0495(19) Uani 1 1 d . U . . .
H86A H 0.717787 0.237904 0.760224 0.059 Uiso 1 1 calc R . . . .
H86B H 0.776822 0.242050 0.714475 0.059 Uiso 1 1 calc R . . . .
C87 C 0.7873(5) 0.3540(6) 0.7913(4) 0.065(2) Uani 1 1 d . U . . .
H87A H 0.752495 0.378922 0.819004 0.078 Uiso 1 1 calc R . . . .
H87B H 0.834340 0.348221 0.822744 0.078 Uiso 1 1 calc R . . . .
C88 C 0.8166(5) 0.4086(5) 0.7615(4) 0.060(2) Uani 1 1 d . U . . .
H88A H 0.857383 0.387766 0.739317 0.072 Uiso 1 1 calc R . . . .
H88B H 0.843340 0.463687 0.798716 0.072 Uiso 1 1 calc R . . . .
C89 C 0.7471(4) 0.4150(4) 0.7080(3) 0.0424(17) Uani 1 1 d . U . . .
H89A H 0.710267 0.443093 0.731348 0.051 Uiso 1 1 calc R . . . .
H89B H 0.769619 0.448079 0.685916 0.051 Uiso 1 1 calc R . . . .
C90 C 0.6620(3) 0.3602(4) 0.5503(3) 0.0225(13) Uani 1 1 d . U . . .
H90A H 0.615217 0.358627 0.514148 0.027 Uiso 1 1 calc R . . . .
H90B H 0.695766 0.417125 0.574356 0.027 Uiso 1 1 calc R . . . .
C91 C 0.7107(3) 0.3056(3) 0.5174(3) 0.0224(13) Uani 1 1 d . U . . .
C92 C 0.6741(3) 0.2230(4) 0.4745(3) 0.0243(13) Uani 1 1 d . U . . .
C93 C 0.7192(4) 0.1733(4) 0.4391(3) 0.0288(14) Uani 1 1 d . U . . .
C94 C 0.8025(4) 0.2067(4) 0.4558(3) 0.0306(15) Uani 1 1 d . U . . .
H94 H 0.833731 0.172523 0.434074 0.037 Uiso 1 1 calc R . . . .
C95 C 0.8424(3) 0.2868(4) 0.5023(3) 0.0268(14) Uani 1 1 d . U . . .
C96 C 0.7941(3) 0.3350(4) 0.5313(3) 0.0234(13) Uani 1 1 d . U . . .
H96 H 0.818575 0.390539 0.562039 0.028 Uiso 1 1 calc R . . . .
C97 C 0.6786(4) 0.0846(4) 0.3855(4) 0.0412(17) Uani 1 1 d . U . . .
C98 C 0.7392(4) 0.0443(4) 0.3514(4) 0.056(2) Uani 1 1 d . U . . .
H98A H 0.757799 0.073849 0.325792 0.084 Uiso 1 1 calc GR . . . .
H98B H 0.712600 -0.012768 0.319773 0.084 Uiso 1 1 calc GR . . . .
H98C H 0.785865 0.046127 0.387073 0.084 Uiso 1 1 calc GR . . . .
C99 C 0.6102(4) 0.0885(4) 0.3296(4) 0.057(2) Uani 1 1 d . U . . .
H99A H 0.632325 0.125121 0.310810 0.086 Uiso 1 1 calc GR . . . .
H99B H 0.568588 0.109148 0.349767 0.086 Uiso 1 1 calc GR . . . .
H99C H 0.586120 0.033568 0.292654 0.086 Uiso 1 1 calc GR . . . .
C100 C 0.6428(5) 0.0316(4) 0.4165(4) 0.060(2) Uani 1 1 d . U . . .
H10C H 0.621422 -0.024757 0.381466 0.091 Uiso 1 1 calc GR . . . .
H10D H 0.598858 0.052168 0.432811 0.091 Uiso 1 1 calc GR . . . .
H10E H 0.684992 0.033034 0.455212 0.091 Uiso 1 1 calc GR . . . .
C101 C 0.9345(4) 0.3166(4) 0.5240(3) 0.0338(15) Uani 1 1 d . U . . .
C102 C 0.9680(5) 0.2852(6) 0.4644(4) 0.099(4) Uani 1 1 d . U . . .
H10F H 0.939712 0.298060 0.426949 0.149 Uiso 1 1 calc GR . . . .
H10G H 0.960229 0.225856 0.448117 0.149 Uiso 1 1 calc GR . . . .
H10H H 1.026078 0.311327 0.479201 0.149 Uiso 1 1 calc GR . . . .
C103 C 0.9636(4) 0.4093(4) 0.5573(4) 0.062(2) Uani 1 1 d . U . . .
H10I H 0.945648 0.431231 0.598345 0.092 Uiso 1 1 calc GR . . . .
H10J H 0.941076 0.431363 0.524494 0.092 Uiso 1 1 calc GR . . . .
H10K H 1.023006 0.424998 0.570588 0.092 Uiso 1 1 calc GR . . . .
C104 C 0.9690(5) 0.2882(7) 0.5777(6) 0.105(4) Uani 1 1 d . U . . .
H10L H 0.957837 0.228380 0.557102 0.157 Uiso 1 1 calc GR . . . .
H10M H 0.944022 0.306063 0.614880 0.157 Uiso 1 1 calc GR . . . .
H10N H 1.027713 0.311518 0.596296 0.157 Uiso 1 1 calc GR . . . .
Cl7 Cl 0.72265(18) 0.25706(14) 0.28575(12) 0.0910(9) Uani 1 1 d . U . . .
Cl8 Cl 0.83465(15) 0.40862(18) 0.37592(12) 0.0955(9) Uani 1 1 d . U . . .
Cl9 Cl 0.67321(14) 0.38592(16) 0.38183(11) 0.0800(8) Uani 1 1 d . U . . .
C105 C 0.7499(4) 0.3376(4) 0.3663(3) 0.0434(18) Uani 1 1 d . U . . .
H105 H 0.764886 0.315382 0.401780 0.052 Uiso 1 1 calc R . . . .
O11 O 0.4255(5) 0.5314(6) 0.2986(5) 0.047(3) Uani 0.534(11) 1 d . U P . .
H11C H 0.465221 0.510855 0.287583 0.071 Uiso 0.534(11) 1 d G . P . .
H11D H 0.407511 0.510540 0.324256 0.071 Uiso 0.534(11) 1 d G . P . .
Cl10 Cl 0.63348(15) 0.3813(2) 0.21841(14) 0.0610(9) Uani 0.727(3) 1 d D U P B 1
Cl11 Cl 0.61964(17) 0.47881(18) 0.14047(14) 0.0565(9) Uani 0.727(3) 1 d D U P B
1
Cl12 Cl 0.5319(2) 0.3095(2) 0.0786(2) 0.0906(16) Uani 0.727(3) 1 d D U P B 1
C106 C 0.5680(5) 0.3989(4) 0.1547(3) 0.059(3) Uani 0.727(3) 1 d D U P B 1
H106 H 0.520960 0.415078 0.170661 0.071 Uiso 0.727(3) 1 calc R . P B 1
Cl13 Cl 0.5647(7) 0.2170(7) 0.0773(6) 0.111(4) Uani 0.273(3) 1 d D U P B 2
Cl14 Cl 0.6016(7) 0.3921(7) 0.1174(7) 0.119(4) Uani 0.273(3) 1 d D U P B 2
Cl15 Cl 0.4505(7) 0.2855(9) 0.0215(6) 0.134(5) Uani 0.273(3) 1 d D U P B 2
C107 C 0.5464(18) 0.2983(9) 0.064(3) 0.0906(16) Uani 0.273(3) 1 d D U P B 2
H107 H 0.570110 0.290922 0.025264 0.109 Uiso 0.273(3) 1 calc R . P B 2


_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 Cl1 2.4184(14) . ?
In1 Cl3 2.6126(14) . ?
In1 O1 2.065(4) . ?
In1 O3 2.193(4) . ?
In1 N1 2.316(4) . ?
In1 N2 2.251(4) . ?
In2 Cl2 2.4160(14) . ?
In2 Cl3 2.6250(14) . ?
In2 O2 2.067(3) . ?
In2 O3 2.203(4) . ?
In2 N3 2.328(4) . ?
In2 N4 2.255(4) . ?
O2 C40 1.340(6) . ?
O1 C17 1.341(6) . ?
O3 C1 1.357(6) . ?
O4 N5 1.229(7) . ?
O5 N5 1.216(7) . ?
N1 C7 1.496(7) . ?
N1 C8 1.481(7) . ?
N1 C9 1.497(7) . ?
N2 H2 1.0000 . ?
N2 C14 1.471(7) . ?
N2 C15 1.506(7) . ?
N3 C30 1.485(7) . ?
N3 C31 1.482(7) . ?
N3 C32 1.516(6) . ?
N4 H4 1.0000 . ?
N4 C33 1.496(6) . ?
N4 C38 1.486(6) . ?
N5 C4 1.458(7) . ?
C1 C2 1.386(8) . ?
C1 C6 1.404(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(8) . ?
C4 C5 1.373(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.520(8) . ?
C9 C14 1.515(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(7) . ?
C16 C17 1.401(8) . ?
C16 C21 1.409(8) . ?
C17 C18 1.411(8) . ?
C18 C19 1.393(8) . ?
C18 C26 1.545(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(8) . ?
C20 C21 1.380(8) . ?
C20 C22 1.537(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.529(10) . ?
C22 C24 1.498(9) . ?
C22 C25 1.529(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.538(8) . ?
C26 C28 1.525(9) . ?
C26 C29 1.535(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.518(7) . ?
C32 C37 1.530(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.534(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.504(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.549(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(7) . ?
C39 C40 1.397(7) . ?
C39 C44 1.398(7) . ?
C40 C41 1.421(7) . ?
C41 C42 1.380(7) . ?
C41 C49 1.550(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(7) . ?
C43 C44 1.384(7) . ?
C43 C45 1.519(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.554(10) . ?
C45 C47 1.476(10) . ?
C45 C48 1.578(10) . ?
C45 C46A 1.71(2) . ?
C45 C47A 1.56(3) . ?
C45 C48A 1.40(2) . ?
C49 C50 1.543(8) . ?
C49 C51 1.531(8) . ?
C49 C52 1.521(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
In3 Cl4 2.4009(17) . ?
In3 Cl6 2.6205(15) . ?
In3 O6 2.078(4) . ?
In3 O8 2.197(4) . ?
In3 N6 2.342(5) . ?
In3 N7 2.238(5) . ?
In4 Cl5 2.4086(17) . ?
In4 Cl6 2.6121(16) . ?
In4 O7 2.078(4) . ?
In4 O8 2.213(4) . ?
In4 N8 2.320(5) . ?
In4 N9 2.256(5) . ?
O6 C69 1.348(6) . ?
O7 C92 1.338(6) . ?
O8 C53 1.370(6) . ?
O9 N10 1.253(7) . ?
O10 N10 1.216(7) . ?
N6 C59 1.488(7) . ?
N6 C60 1.487(7) . ?
N6 C61 1.490(7) . ?
N7 H7 1.0000 . ?
N7 C62 1.491(7) . ?
N7 C67 1.497(7) . ?
N8 C82 1.498(8) . ?
N8 C83 1.488(8) . ?
N8 C85 1.508(9) . ?
N9 H9A 1.0000 . ?
N9 C84 1.499(7) . ?
N9 C90 1.493(7) . ?
N10 C56 1.477(8) . ?
C53 C54 1.408(8) . ?
C53 C58 1.388(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C56 C57 1.364(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(8) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.504(8) . ?
C61 C66 1.535(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.520(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.504(7) . ?
C68 C69 1.410(8) . ?
C68 C73 1.383(7) . ?
C69 C70 1.398(7) . ?
C70 C71 1.401(8) . ?
C70 C78 1.551(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.398(8) . ?
C72 C73 1.387(7) . ?
C72 C74 1.535(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.528(8) . ?
C74 C76 1.539(8) . ?
C74 C77 1.517(8) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.538(8) . ?
C78 C80 1.524(8) . ?
C78 C81 1.544(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.495(9) . ?
C84 C89 1.524(9) . ?
C85 H85 1.0000 . ?
C85 C86 1.526(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.506(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.466(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.535(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.486(7) . ?
C91 C92 1.400(8) . ?
C91 C96 1.399(8) . ?
C92 C93 1.411(8) . ?
C93 C94 1.401(8) . ?
C93 C97 1.544(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.393(8) . ?
C95 C96 1.384(8) . ?
C95 C101 1.524(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.541(8) . ?
C97 C99 1.535(10) . ?
C97 C100 1.508(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 C102 1.502(9) . ?
C101 C103 1.519(9) . ?
C101 C104 1.491(10) . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
Cl7 C105 1.732(7) . ?
Cl8 C105 1.738(7) . ?
Cl9 C105 1.729(7) . ?
C105 H105 1.0000 . ?
O11 H11C 0.8703 . ?
O11 H11D 0.8710 . ?
Cl10 C106 1.752(7) . ?
Cl11 C106 1.761(6) . ?
Cl12 C106 1.748(7) . ?
C106 H106 1.0000 . ?
Cl13 C107 1.662(13) . ?
Cl14 C107 1.661(13) . ?
Cl15 C107 1.661(13) . ?
C107 H107 1.0000 . ?

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
Cl1 In1 Cl3 92.00(5) . . ?
O1 In1 Cl1 94.85(10) . . ?
O1 In1 Cl3 167.69(11) . . ?
O1 In1 O3 92.15(14) . . ?
O1 In1 N1 104.28(16) . . ?
O1 In1 N2 89.08(15) . . ?
O3 In1 Cl1 94.22(10) . . ?
O3 In1 Cl3 77.13(10) . . ?
O3 In1 N1 158.80(15) . . ?
O3 In1 N2 90.06(15) . . ?
N1 In1 Cl1 97.57(12) . . ?
N1 In1 Cl3 84.89(12) . . ?
N2 In1 Cl1 174.07(12) . . ?
N2 In1 Cl3 84.94(12) . . ?
N2 In1 N1 77.12(16) . . ?
Cl2 In2 Cl3 89.31(5) . . ?
O2 In2 Cl2 96.71(10) . . ?
O2 In2 Cl3 165.39(11) . . ?
O2 In2 O3 89.63(14) . . ?
O2 In2 N3 106.25(15) . . ?
O2 In2 N4 89.21(15) . . ?
O3 In2 Cl2 93.36(10) . . ?
O3 In2 Cl3 76.70(10) . . ?
O3 In2 N3 158.41(14) . . ?
O3 In2 N4 88.36(14) . . ?
N3 In2 Cl2 99.04(11) . . ?
N3 In2 Cl3 85.80(11) . . ?
N4 In2 Cl2 173.84(11) . . ?
N4 In2 Cl3 85.33(11) . . ?
N4 In2 N3 77.58(15) . . ?
In1 Cl3 In2 90.36(4) . . ?
C40 O2 In2 122.6(3) . . ?
C17 O1 In1 127.8(3) . . ?
In1 O3 In2 115.36(16) . . ?
C1 O3 In1 122.2(3) . . ?
C1 O3 In2 122.4(3) . . ?
C7 N1 In1 110.7(3) . . ?
C7 N1 C9 110.3(5) . . ?
C8 N1 In1 107.7(3) . . ?
C8 N1 C7 108.1(4) . . ?
C8 N1 C9 113.3(4) . . ?
C9 N1 In1 106.7(3) . . ?
In1 N2 H2 106.8 . . ?
C14 N2 In1 113.2(3) . . ?
C14 N2 H2 106.8 . . ?
C14 N2 C15 113.9(4) . . ?
C15 N2 In1 108.8(3) . . ?
C15 N2 H2 106.8 . . ?
C30 N3 In2 110.2(3) . . ?
C30 N3 C32 109.5(4) . . ?
C31 N3 In2 109.3(3) . . ?
C31 N3 C30 109.1(4) . . ?
C31 N3 C32 113.2(4) . . ?
C32 N3 In2 105.4(3) . . ?
In2 N4 H4 107.2 . . ?
C33 N4 In2 113.0(3) . . ?
C33 N4 H4 107.2 . . ?
C38 N4 In2 109.3(3) . . ?
C38 N4 H4 107.2 . . ?
C38 N4 C33 112.6(4) . . ?
O4 N5 C4 118.4(5) . . ?
O5 N5 O4 123.5(6) . . ?
O5 N5 C4 118.0(6) . . ?
O3 C1 C2 120.9(5) . . ?
O3 C1 C6 119.8(5) . . ?
C2 C1 C6 119.3(5) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 N5 119.4(6) . . ?
C5 C4 N5 119.4(5) . . ?
C5 C4 C3 121.2(5) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 106.6 . . ?
N1 C9 C10 114.4(5) . . ?
N1 C9 C14 111.3(5) . . ?
C10 C9 H9 106.6 . . ?
C14 C9 H9 106.6 . . ?
C14 C9 C10 110.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.7(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.5(6) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 111.9(5) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C14 C9 111.9(4) . . ?
N2 C14 C13 112.3(5) . . ?
N2 C14 H14 107.0 . . ?
C9 C14 C13 111.4(5) . . ?
C9 C14 H14 107.0 . . ?
C13 C14 H14 107.0 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 N2 113.2(4) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 C21 120.2(5) . . ?
C21 C16 C15 118.6(5) . . ?
O1 C17 C16 120.7(5) . . ?
O1 C17 C18 120.1(5) . . ?
C16 C17 C18 119.2(5) . . ?
C17 C18 C26 121.1(5) . . ?
C19 C18 C17 117.9(5) . . ?
C19 C18 C26 120.9(5) . . ?
C18 C19 H19 118.0 . . ?
C20 C19 C18 124.0(6) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 C22 120.6(5) . . ?
C21 C20 C19 117.4(5) . . ?
C21 C20 C22 122.0(5) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C20 108.1(5) . . ?
C23 C22 C25 107.3(6) . . ?
C24 C22 C20 112.0(5) . . ?
C24 C22 C23 110.6(7) . . ?
C24 C22 C25 108.1(6) . . ?
C25 C22 C20 110.6(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C18 110.4(5) . . ?
C28 C26 C18 110.5(5) . . ?
C28 C26 C27 108.8(5) . . ?
C28 C26 C29 108.3(5) . . ?
C29 C26 C18 111.6(5) . . ?
C29 C26 C27 107.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32 106.9 . . ?
N3 C32 C33 111.5(4) . . ?
N3 C32 C37 115.1(4) . . ?
C33 C32 H32 106.9 . . ?
C33 C32 C37 109.2(4) . . ?
C37 C32 H32 106.9 . . ?
N4 C33 C32 112.9(4) . . ?
N4 C33 H33 107.5 . . ?
N4 C33 C34 110.7(4) . . ?
C32 C33 H33 107.5 . . ?
C32 C33 C34 110.5(4) . . ?
C34 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.8(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.1(4) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.7(5) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C32 C37 C36 109.1(5) . . ?
C32 C37 H37A 109.9 . . ?
C32 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
N4 C38 H38A 109.0 . . ?
N4 C38 H38B 109.0 . . ?
N4 C38 C39 112.9(4) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 C44 120.2(5) . . ?
C44 C39 C38 120.1(5) . . ?
O2 C40 C39 120.4(5) . . ?
O2 C40 C41 120.8(5) . . ?
C39 C40 C41 118.7(5) . . ?
C40 C41 C49 120.4(5) . . ?
C42 C41 C40 117.9(5) . . ?
C42 C41 C49 121.7(5) . . ?
C41 C42 H42 118.0 . . ?
C41 C42 C43 123.9(5) . . ?
C43 C42 H42 118.0 . . ?
C42 C43 C45 120.6(5) . . ?
C44 C43 C42 116.9(5) . . ?
C44 C43 C45 122.5(5) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.5(5) . . ?
C43 C44 H44 119.2 . . ?
C43 C45 C46 109.5(6) . . ?
C43 C45 C48 109.6(5) . . ?
C43 C45 C46A 102.5(9) . . ?
C43 C45 C47A 108.8(11) . . ?
C46 C45 C48 105.6(6) . . ?
C47 C45 C43 114.6(5) . . ?
C47 C45 C46 110.6(7) . . ?
C47 C45 C48 106.6(6) . . ?
C47A C45 C46A 104.5(18) . . ?
C48A C45 C43 116.3(12) . . ?
C48A C45 C46A 107.5(15) . . ?
C48A C45 C47A 115.6(18) . . ?
C50 C49 C41 110.1(5) . . ?
C51 C49 C41 111.4(5) . . ?
C51 C49 C50 108.3(5) . . ?
C52 C49 C41 108.6(5) . . ?
C52 C49 C50 110.0(5) . . ?
C52 C49 C51 108.5(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Cl4 In3 Cl6 93.52(6) . . ?
O6 In3 Cl4 95.00(11) . . ?
O6 In3 Cl6 166.98(11) . . ?
O6 In3 O8 93.18(14) . . ?
O6 In3 N6 104.28(15) . . ?
O6 In3 N7 87.21(15) . . ?
O8 In3 Cl4 96.78(11) . . ?
O8 In3 Cl6 76.03(10) . . ?
O8 In3 N6 159.06(15) . . ?
O8 In3 N7 92.28(15) . . ?
N6 In3 Cl4 93.18(13) . . ?
N6 In3 Cl6 85.03(12) . . ?
N7 In3 Cl4 170.53(12) . . ?
N7 In3 Cl6 85.99(12) . . ?
N7 In3 N6 77.35(16) . . ?
Cl5 In4 Cl6 92.62(5) . . ?
O7 In4 Cl5 94.79(11) . . ?
O7 In4 Cl6 166.55(11) . . ?
O7 In4 O8 92.44(14) . . ?
O7 In4 N8 103.65(18) . . ?
O7 In4 N9 87.00(16) . . ?
O8 In4 Cl5 93.05(11) . . ?
O8 In4 Cl6 75.95(10) . . ?
O8 In4 N8 160.85(18) . . ?
O8 In4 N9 93.18(15) . . ?
N8 In4 Cl5 95.84(15) . . ?
N8 In4 Cl6 86.71(14) . . ?
N9 In4 Cl5 173.44(12) . . ?
N9 In4 Cl6 86.90(12) . . ?
N9 In4 N8 77.60(18) . . ?
In4 Cl6 In3 90.80(5) . . ?
C69 O6 In3 127.6(3) . . ?
C92 O7 In4 127.6(4) . . ?
In3 O8 In4 115.30(16) . . ?
C53 O8 In3 120.7(3) . . ?
C53 O8 In4 123.8(3) . . ?
C59 N6 In3 104.2(3) . . ?
C59 N6 C61 114.6(5) . . ?
C60 N6 In3 111.9(4) . . ?
C60 N6 C59 107.0(5) . . ?
C60 N6 C61 111.5(5) . . ?
C61 N6 In3 107.6(3) . . ?
In3 N7 H7 107.3 . . ?
C62 N7 In3 112.3(3) . . ?
C62 N7 H7 107.3 . . ?
C62 N7 C67 113.5(4) . . ?
C67 N7 In3 108.8(3) . . ?
C67 N7 H7 107.3 . . ?
C82 N8 In4 111.0(4) . . ?
C82 N8 C85 109.2(6) . . ?
C83 N8 In4 106.5(4) . . ?
C83 N8 C82 108.2(6) . . ?
C83 N8 C85 113.9(5) . . ?
C85 N8 In4 108.0(4) . . ?
In4 N9 H9A 108.5 . . ?
C84 N9 In4 111.5(3) . . ?
C84 N9 H9A 108.5 . . ?
C90 N9 In4 108.4(3) . . ?
C90 N9 H9A 108.5 . . ?
C90 N9 C84 111.5(4) . . ?
O9 N10 C56 117.2(6) . . ?
O10 N10 O9 123.9(6) . . ?
O10 N10 C56 118.9(6) . . ?
O8 C53 C54 119.7(5) . . ?
O8 C53 C58 119.4(5) . . ?
C58 C53 C54 120.9(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(6) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 121.1 . . ?
C54 C55 C56 117.8(6) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 N10 117.4(6) . . ?
C57 C56 N10 118.8(6) . . ?
C57 C56 C55 123.7(6) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(6) . . ?
C58 C57 H57 120.7 . . ?
C53 C58 H58 120.3 . . ?
C57 C58 C53 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61 106.9 . . ?
N6 C61 C62 111.7(5) . . ?
N6 C61 C66 113.9(5) . . ?
C62 C61 H61 106.9 . . ?
C62 C61 C66 110.0(5) . . ?
C66 C61 H61 106.9 . . ?
N7 C62 C61 111.6(5) . . ?
N7 C62 H62 107.1 . . ?
N7 C62 C63 112.3(5) . . ?
C61 C62 H62 107.1 . . ?
C61 C62 C63 111.3(5) . . ?
C63 C62 H62 107.1 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 112.6(6) . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 C65 109.8(6) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 C64 110.7(5) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C61 C66 H66A 109.4 . . ?
C61 C66 H66B 109.4 . . ?
C65 C66 C61 111.2(5) . . ?
C65 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
N7 C67 H67A 109.3 . . ?
N7 C67 H67B 109.3 . . ?
N7 C67 C68 111.7(4) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C69 C68 C67 120.1(5) . . ?
C73 C68 C67 119.2(5) . . ?
C73 C68 C69 120.7(5) . . ?
O6 C69 C68 120.2(5) . . ?
O6 C69 C70 121.5(5) . . ?
C70 C69 C68 118.2(5) . . ?
C69 C70 C71 118.9(5) . . ?
C69 C70 C78 121.1(5) . . ?
C71 C70 C78 120.0(5) . . ?
C70 C71 H71 118.4 . . ?
C72 C71 C70 123.2(5) . . ?
C72 C71 H71 118.4 . . ?
C71 C72 C74 123.4(5) . . ?
C73 C72 C71 116.3(5) . . ?
C73 C72 C74 120.2(5) . . ?
C68 C73 C72 122.2(5) . . ?
C68 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C72 C74 C76 110.1(5) . . ?
C75 C74 C72 108.8(5) . . ?
C75 C74 C76 106.6(5) . . ?
C77 C74 C72 113.5(5) . . ?
C77 C74 C75 109.7(5) . . ?
C77 C74 C76 107.9(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C70 110.5(4) . . ?
C79 C78 C81 109.4(5) . . ?
C80 C78 C70 112.9(5) . . ?
C80 C78 C79 107.9(5) . . ?
C80 C78 C81 107.6(5) . . ?
C81 C78 C70 108.4(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N8 C82 H82A 109.5 . . ?
N8 C82 H82B 109.5 . . ?
N8 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N8 C83 H83A 109.5 . . ?
N8 C83 H83B 109.5 . . ?
N8 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N9 C84 H84 107.0 . . ?
N9 C84 C89 111.3(5) . . ?
C85 C84 N9 111.9(5) . . ?
C85 C84 H84 107.0 . . ?
C85 C84 C89 112.4(6) . . ?
C89 C84 H84 107.0 . . ?
N8 C85 H85 106.2 . . ?
N8 C85 C86 115.2(6) . . ?
C84 C85 N8 111.4(5) . . ?
C84 C85 H85 106.2 . . ?
C84 C85 C86 111.1(6) . . ?
C86 C85 H85 106.2 . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 C85 112.3(6) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C86 C87 H87A 109.0 . . ?
C86 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 C86 112.7(6) . . ?
C88 C87 H87A 109.0 . . ?
C88 C87 H87B 109.0 . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C87 C88 C89 111.7(7) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C84 C89 C88 110.9(6) . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 108.0 . . ?
N9 C90 H90A 109.1 . . ?
N9 C90 H90B 109.1 . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 N9 112.3(4) . . ?
C91 C90 H90A 109.1 . . ?
C91 C90 H90B 109.1 . . ?
C92 C91 C90 120.1(5) . . ?
C96 C91 C90 120.5(5) . . ?
C96 C91 C92 119.3(5) . . ?
O7 C92 C91 119.9(5) . . ?
O7 C92 C93 120.5(5) . . ?
C91 C92 C93 119.6(5) . . ?
C92 C93 C97 121.1(5) . . ?
C94 C93 C92 117.4(5) . . ?
C94 C93 C97 121.5(5) . . ?
C93 C94 H94 117.8 . . ?
C95 C94 C93 124.4(5) . . ?
C95 C94 H94 117.8 . . ?
C94 C95 C101 121.6(5) . . ?
C96 C95 C94 115.8(5) . . ?
C96 C95 C101 122.4(5) . . ?
C91 C96 H96 118.5 . . ?
C95 C96 C91 123.0(5) . . ?
C95 C96 H96 118.5 . . ?
C98 C97 C93 111.4(5) . . ?
C99 C97 C93 107.3(5) . . ?
C99 C97 C98 108.6(6) . . ?
C100 C97 C93 112.4(6) . . ?
C100 C97 C98 108.2(6) . . ?
C100 C97 C99 108.7(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C102 C101 C95 112.1(6) . . ?
C102 C101 C103 107.7(6) . . ?
C103 C101 C95 112.9(5) . . ?
C104 C101 C95 107.6(6) . . ?
C104 C101 C102 110.2(8) . . ?
C104 C101 C103 106.1(7) . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10I C103 H10J 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
Cl7 C105 Cl8 109.7(4) . . ?
Cl7 C105 H105 108.0 . . ?
Cl8 C105 H105 108.0 . . ?
Cl9 C105 Cl7 113.6(4) . . ?
Cl9 C105 Cl8 109.3(4) . . ?
Cl9 C105 H105 108.0 . . ?
H11C O11 H11D 109.4 . . ?
Cl10 C106 Cl11 109.7(4) . . ?
Cl10 C106 H106 109.0 . . ?
Cl11 C106 H106 109.0 . . ?
Cl12 C106 Cl10 109.7(5) . . ?
Cl12 C106 Cl11 110.4(4) . . ?
Cl12 C106 H106 109.0 . . ?
Cl13 C107 H107 98.2 . . ?
Cl14 C107 Cl13 121.3(16) . . ?
Cl14 C107 Cl15 119.1(15) . . ?
Cl14 C107 H107 98.2 . . ?
Cl15 C107 Cl13 113.6(14) . . ?
Cl15 C107 H107 98.2 . . ?

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
In1 O1 C17 C16 34.3(7) . . . . ?
In1 O1 C17 C18 -146.0(4) . . . . ?
In1 O3 C1 C2 -56.6(6) . . . . ?
In1 O3 C1 C6 123.2(4) . . . . ?
In1 N1 C9 C10 171.7(4) . . . . ?
In1 N1 C9 C14 45.0(5) . . . . ?
In1 N2 C14 C9 26.6(6) . . . . ?
In1 N2 C14 C13 152.7(4) . . . . ?
In1 N2 C15 C16 64.6(5) . . . . ?
In2 O2 C40 C39 44.4(6) . . . . ?
In2 O2 C40 C41 -138.1(4) . . . . ?
In2 O3 C1 C2 121.4(5) . . . . ?
In2 O3 C1 C6 -58.9(6) . . . . ?
In2 N3 C32 C33 47.1(5) . . . . ?
In2 N3 C32 C37 172.2(4) . . . . ?
In2 N4 C33 C32 19.3(5) . . . . ?
In2 N4 C33 C34 143.8(3) . . . . ?
In2 N4 C38 C39 60.4(5) . . . . ?
O2 C40 C41 C42 172.4(5) . . . . ?
O2 C40 C41 C49 -8.3(8) . . . . ?
O1 C17 C18 C19 177.3(5) . . . . ?
O1 C17 C18 C26 -5.3(8) . . . . ?
O3 C1 C2 C3 179.9(5) . . . . ?
O3 C1 C6 C5 179.8(5) . . . . ?
O4 N5 C4 C3 -1.4(8) . . . . ?
O4 N5 C4 C5 178.9(5) . . . . ?
O5 N5 C4 C3 176.5(6) . . . . ?
O5 N5 C4 C5 -3.2(9) . . . . ?
N1 C9 C10 C11 175.5(5) . . . . ?
N1 C9 C14 N2 -49.1(6) . . . . ?
N1 C9 C14 C13 -175.7(4) . . . . ?
N2 C15 C16 C17 -65.1(7) . . . . ?
N2 C15 C16 C21 120.1(5) . . . . ?
N3 C32 C33 N4 -45.9(6) . . . . ?
N3 C32 C33 C34 -170.6(4) . . . . ?
N3 C32 C37 C36 173.3(4) . . . . ?
N4 C33 C34 C35 177.3(4) . . . . ?
N4 C38 C39 C40 -69.3(6) . . . . ?
N4 C38 C39 C44 113.3(5) . . . . ?
N5 C4 C5 C6 -179.1(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
C2 C3 C4 N5 178.8(5) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C7 N1 C9 C10 -68.0(6) . . . . ?
C7 N1 C9 C14 165.3(5) . . . . ?
C8 N1 C9 C10 53.3(7) . . . . ?
C8 N1 C9 C14 -73.4(6) . . . . ?
C9 C10 C11 C12 57.4(7) . . . . ?
C10 C9 C14 N2 -177.7(5) . . . . ?
C10 C9 C14 C13 55.7(7) . . . . ?
C10 C11 C12 C13 -55.8(8) . . . . ?
C11 C12 C13 C14 54.0(8) . . . . ?
C12 C13 C14 N2 180.0(5) . . . . ?
C12 C13 C14 C9 -53.7(7) . . . . ?
C14 N2 C15 C16 -62.7(6) . . . . ?
C14 C9 C10 C11 -57.6(7) . . . . ?
C15 N2 C14 C9 151.6(5) . . . . ?
C15 N2 C14 C13 -82.3(6) . . . . ?
C15 C16 C17 O1 9.2(8) . . . . ?
C15 C16 C17 C18 -170.5(5) . . . . ?
C15 C16 C21 C20 172.4(5) . . . . ?
C16 C17 C18 C19 -3.0(8) . . . . ?
C16 C17 C18 C26 174.4(5) . . . . ?
C17 C16 C21 C20 -2.4(9) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C17 C18 C26 C27 63.9(7) . . . . ?
C17 C18 C26 C28 -56.6(7) . . . . ?
C17 C18 C26 C29 -177.1(5) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C18 C19 C20 C22 -176.3(5) . . . . ?
C19 C18 C26 C27 -118.8(6) . . . . ?
C19 C18 C26 C28 120.8(6) . . . . ?
C19 C18 C26 C29 0.2(8) . . . . ?
C19 C20 C21 C16 -0.6(9) . . . . ?
C19 C20 C22 C23 70.9(8) . . . . ?
C19 C20 C22 C24 -167.0(7) . . . . ?
C19 C20 C22 C25 -46.4(8) . . . . ?
C21 C16 C17 O1 -176.1(5) . . . . ?
C21 C16 C17 C18 4.2(9) . . . . ?
C21 C20 C22 C23 -107.2(7) . . . . ?
C21 C20 C22 C24 14.9(9) . . . . ?
C21 C20 C22 C25 135.6(6) . . . . ?
C22 C20 C21 C16 177.6(5) . . . . ?
C26 C18 C19 C20 -177.5(6) . . . . ?
C30 N3 C32 C33 165.6(4) . . . . ?
C30 N3 C32 C37 -69.3(6) . . . . ?
C31 N3 C32 C33 -72.4(6) . . . . ?
C31 N3 C32 C37 52.7(6) . . . . ?
C32 C33 C34 C35 -56.8(6) . . . . ?
C33 N4 C38 C39 -66.0(5) . . . . ?
C33 C32 C37 C36 -60.4(6) . . . . ?
C33 C34 C35 C36 53.0(6) . . . . ?
C34 C35 C36 C37 -53.6(6) . . . . ?
C35 C36 C37 C32 57.1(6) . . . . ?
C37 C32 C33 N4 -174.2(4) . . . . ?
C37 C32 C33 C34 61.1(6) . . . . ?
C38 N4 C33 C32 143.8(4) . . . . ?
C38 N4 C33 C34 -91.7(5) . . . . ?
C38 C39 C40 O2 9.5(8) . . . . ?
C38 C39 C40 C41 -168.1(5) . . . . ?
C38 C39 C44 C43 176.1(5) . . . . ?
C39 C40 C41 C42 -10.1(8) . . . . ?
C39 C40 C41 C49 169.3(5) . . . . ?
C40 C39 C44 C43 -1.2(8) . . . . ?
C40 C41 C42 C43 3.2(9) . . . . ?
C40 C41 C49 C50 65.9(7) . . . . ?
C40 C41 C49 C51 -174.0(5) . . . . ?
C40 C41 C49 C52 -54.6(7) . . . . ?
C41 C42 C43 C44 4.7(9) . . . . ?
C41 C42 C43 C45 -175.4(5) . . . . ?
C42 C41 C49 C50 -114.8(6) . . . . ?
C42 C41 C49 C51 5.3(8) . . . . ?
C42 C41 C49 C52 124.7(6) . . . . ?
C42 C43 C44 C39 -5.7(8) . . . . ?
C42 C43 C45 C46 64.4(7) . . . . ?
C42 C43 C45 C47 -170.7(7) . . . . ?
C42 C43 C45 C48 -51.0(7) . . . . ?
C42 C43 C45 C46A 123.4(11) . . . . ?
C42 C43 C45 C47A -126.3(17) . . . . ?
C42 C43 C45 C48A 6.4(16) . . . . ?
C44 C39 C40 O2 -173.2(5) . . . . ?
C44 C39 C40 C41 9.2(8) . . . . ?
C44 C43 C45 C46 -115.7(6) . . . . ?
C44 C43 C45 C47 9.2(9) . . . . ?
C44 C43 C45 C48 128.9(6) . . . . ?
C44 C43 C45 C46A -56.7(12) . . . . ?
C44 C43 C45 C47A 53.6(17) . . . . ?
C44 C43 C45 C48A -173.7(15) . . . . ?
C45 C43 C44 C39 174.4(5) . . . . ?
C49 C41 C42 C43 -176.2(5) . . . . ?
In3 O6 C69 C68 -39.7(7) . . . . ?
In3 O6 C69 C70 144.3(4) . . . . ?
In3 O8 C53 C54 -122.9(5) . . . . ?
In3 O8 C53 C58 59.1(6) . . . . ?
In3 N6 C61 C62 -40.2(5) . . . . ?
In3 N6 C61 C66 -165.6(4) . . . . ?
In3 N7 C62 C61 -34.2(6) . . . . ?
In3 N7 C62 C63 -159.8(4) . . . . ?
In3 N7 C67 C68 -70.5(5) . . . . ?
In4 O7 C92 C91 -40.1(7) . . . . ?
In4 O7 C92 C93 140.9(5) . . . . ?
In4 O8 C53 C54 51.4(7) . . . . ?
In4 O8 C53 C58 -126.6(5) . . . . ?
In4 N8 C85 C84 -40.6(6) . . . . ?
In4 N8 C85 C86 -168.3(5) . . . . ?
In4 N9 C84 C85 -34.1(6) . . . . ?
In4 N9 C84 C89 -160.8(4) . . . . ?
In4 N9 C90 C91 -69.2(5) . . . . ?
O6 C69 C70 C71 -176.3(5) . . . . ?
O6 C69 C70 C78 4.9(8) . . . . ?
O7 C92 C93 C94 -172.7(6) . . . . ?
O7 C92 C93 C97 5.6(9) . . . . ?
O8 C53 C54 C55 -177.4(5) . . . . ?
O8 C53 C58 C57 179.2(5) . . . . ?
O9 N10 C56 C55 172.1(5) . . . . ?
O9 N10 C56 C57 -7.8(8) . . . . ?
O10 N10 C56 C55 -5.9(8) . . . . ?
O10 N10 C56 C57 174.2(6) . . . . ?
N6 C61 C62 N7 50.9(6) . . . . ?
N6 C61 C62 C63 177.1(5) . . . . ?
N6 C61 C66 C65 -176.9(5) . . . . ?
N7 C62 C63 C64 -177.9(5) . . . . ?
N7 C67 C68 C69 62.1(6) . . . . ?
N7 C67 C68 C73 -116.0(5) . . . . ?
N8 C85 C86 C87 -179.6(6) . . . . ?
N9 C84 C85 N8 51.0(7) . . . . ?
N9 C84 C85 C86 -179.2(6) . . . . ?
N9 C84 C89 C88 -179.9(6) . . . . ?
N9 C90 C91 C92 65.1(7) . . . . ?
N9 C90 C91 C96 -112.1(6) . . . . ?
N10 C56 C57 C58 -178.9(5) . . . . ?
C53 C54 C55 C56 -1.5(9) . . . . ?
C54 C53 C58 C57 1.1(9) . . . . ?
C54 C55 C56 N10 -179.3(5) . . . . ?
C54 C55 C56 C57 0.6(10) . . . . ?
C55 C56 C57 C58 1.1(9) . . . . ?
C56 C57 C58 C53 -2.0(9) . . . . ?
C58 C53 C54 C55 0.7(9) . . . . ?
C59 N6 C61 C62 75.1(6) . . . . ?
C59 N6 C61 C66 -50.3(6) . . . . ?
C60 N6 C61 C62 -163.3(5) . . . . ?
C60 N6 C61 C66 71.3(6) . . . . ?
C61 C62 C63 C64 56.3(7) . . . . ?
C62 N7 C67 C68 55.2(6) . . . . ?
C62 C61 C66 C65 56.8(7) . . . . ?
C62 C63 C64 C65 -55.6(8) . . . . ?
C63 C64 C65 C66 56.0(8) . . . . ?
C64 C65 C66 C61 -57.4(8) . . . . ?
C66 C61 C62 N7 178.4(5) . . . . ?
C66 C61 C62 C63 -55.4(7) . . . . ?
C67 N7 C62 C61 -158.0(5) . . . . ?
C67 N7 C62 C63 76.3(6) . . . . ?
C67 C68 C69 O6 -1.3(8) . . . . ?
C67 C68 C69 C70 174.8(5) . . . . ?
C67 C68 C73 C72 -179.6(5) . . . . ?
C68 C69 C70 C71 7.6(8) . . . . ?
C68 C69 C70 C78 -171.2(5) . . . . ?
C69 C68 C73 C72 2.3(8) . . . . ?
C69 C70 C71 C72 -3.7(8) . . . . ?
C69 C70 C78 C79 -62.0(7) . . . . ?
C69 C70 C78 C80 177.0(5) . . . . ?
C69 C70 C78 C81 57.9(7) . . . . ?
C70 C71 C72 C73 -1.1(8) . . . . ?
C70 C71 C72 C74 177.4(5) . . . . ?
C71 C70 C78 C79 119.2(6) . . . . ?
C71 C70 C78 C80 -1.8(7) . . . . ?
C71 C70 C78 C81 -120.9(6) . . . . ?
C71 C72 C73 C68 1.8(8) . . . . ?
C71 C72 C74 C75 119.3(6) . . . . ?
C71 C72 C74 C76 -124.2(6) . . . . ?
C71 C72 C74 C77 -3.2(8) . . . . ?
C73 C68 C69 O6 176.8(5) . . . . ?
C73 C68 C69 C70 -7.1(8) . . . . ?
C73 C72 C74 C75 -62.3(7) . . . . ?
C73 C72 C74 C76 54.2(7) . . . . ?
C73 C72 C74 C77 175.3(5) . . . . ?
C74 C72 C73 C68 -176.8(5) . . . . ?
C78 C70 C71 C72 175.2(5) . . . . ?
C82 N8 C85 C84 -161.4(5) . . . . ?
C82 N8 C85 C86 70.9(7) . . . . ?
C83 N8 C85 C84 77.5(7) . . . . ?
C83 N8 C85 C86 -50.2(8) . . . . ?
C84 N9 C90 C91 53.9(6) . . . . ?
C84 C85 C86 C87 52.6(8) . . . . ?
C85 C84 C89 C88 53.7(8) . . . . ?
C85 C86 C87 C88 -54.0(9) . . . . ?
C86 C87 C88 C89 54.4(9) . . . . ?
C87 C88 C89 C84 -53.9(9) . . . . ?
C89 C84 C85 N8 177.0(5) . . . . ?
C89 C84 C85 C86 -53.1(8) . . . . ?
C90 N9 C84 C85 -155.4(5) . . . . ?
C90 N9 C84 C89 77.9(6) . . . . ?
C90 C91 C92 O7 -4.2(8) . . . . ?
C90 C91 C92 C93 174.9(5) . . . . ?
C90 C91 C96 C95 179.8(5) . . . . ?
C91 C92 C93 C94 8.2(9) . . . . ?
C91 C92 C93 C97 -173.4(6) . . . . ?
C92 C91 C96 C95 2.6(9) . . . . ?
C92 C93 C94 C95 -3.4(10) . . . . ?
C92 C93 C97 C98 177.3(6) . . . . ?
C92 C93 C97 C99 58.5(8) . . . . ?
C92 C93 C97 C100 -61.0(8) . . . . ?
C93 C94 C95 C96 -1.7(10) . . . . ?
C93 C94 C95 C101 173.4(6) . . . . ?
C94 C93 C97 C98 -4.5(9) . . . . ?
C94 C93 C97 C99 -123.3(7) . . . . ?
C94 C93 C97 C100 117.2(7) . . . . ?
C94 C95 C96 C91 2.1(9) . . . . ?
C94 C95 C101 C102 41.3(9) . . . . ?
C94 C95 C101 C103 163.2(6) . . . . ?
C94 C95 C101 C104 -80.0(8) . . . . ?
C96 C91 C92 O7 173.0(5) . . . . ?
C96 C91 C92 C93 -8.0(9) . . . . ?
C96 C95 C101 C102 -144.0(7) . . . . ?
C96 C95 C101 C103 -22.1(9) . . . . ?
C96 C95 C101 C104 94.7(8) . . . . ?
C97 C93 C94 C95 178.2(6) . . . . ?
C101 C95 C96 C91 -172.9(6) . . . . ?

# start Validation Reply Form
_vrf_PLAT220_pm146_5             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: While not specified, this is likely a t-butyl carbon undergoing 
thermal motion.  If it is disordered there is very little difference in
the orientation of the two fragments.
;
_vrf_PLAT417_pm146_5             
;
PROBLEM: Short Inter D-H..H-D       H9A    ..  H11D    ..       1.98 Ang.  
RESPONSE: H11D is part of a partially occupied solvent water molecule.  The H-atom
positions are unreliable.
;
_vrf_PLAT420_pm146_5             
;
PROBLEM: D-H Without Acceptor      >O11    -- >H11D   ...     Please Check 
RESPONSE: O11 is part of a partially occupied solvent water molecule.
;
# end Validation Reply Form


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm170_a_3
_database_code_depnum_ccdc_archive 'CCDC 1526398'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H83 Cl3 In2 N4 O3, 2.5(C7 H8)'
_chemical_formula_sum            'C69.50 H103 Cl3 In2 N4 O3'
_chemical_formula_weight         1378.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.272(2)
_cell_length_b                   21.834(3)
_cell_length_c                   18.317(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.278(2)
_cell_angle_gamma                90
_cell_volume                     6878.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8221
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0619 before and 0.0394 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1692 before and 0.0792 after correction.
 The Ratio of minimum to maximum transmission is 0.60.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 47034 reflections, Rint = 0.0665
 (12186 with I > 3sig(I), Rint = 0.0404)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.804
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11353
_reflns_number_total             15706
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         15706
_refine_ls_number_restraints     1542
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+5.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C61
 1.39 with sigma of 0.005
 C61A-C60A \\sim C61-C60 \\sim C62-C61 \\sim C62A-C61A \\sim C63A-C62A \\sim
C63-C62 \\sim C64A-C63A ~
 C64-C63 \\sim C65-C64 \\sim C65A-C64A \\sim C65-C60 \\sim C65A-C60A
 with sigma of 0.01
 C66A-C60A \\sim C66-C60
 with sigma of 0.01
 C54-C59 \\sim C58-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C60A)=Sof(C61A)=Sof(H61A)=
 Sof(C65A)=Sof(H65A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=1-FVAR(1)
 Sof(C60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=
 Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
 Fixed Sof: C53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
6.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C6(H6), C24(H24), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C34(H34), C36(H36), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C61A(H61A), C65A(H65A), C62A(H62A), C63A(H63A), C64A(H64A)
6.d Fitted hexagon refined as free rotating group:
 C53(C54,C55,C56,C57,C58)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C), C59(H59A,H59B,
 H59C), C66A(H66D,H66E,H66F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79703(2) 0.77562(2) 0.27982(2) 0.01444(6) Uani 1 1 d . U . . .
In2 In 0.58421(2) 0.76734(2) 0.25470(2) 0.01496(6) Uani 1 1 d . U . . .
Cl1 Cl 0.80395(5) 0.78173(4) 0.41252(4) 0.02304(17) Uani 1 1 d . U . . .
Cl2 Cl 0.58088(5) 0.77297(4) 0.12229(4) 0.02454(18) Uani 1 1 d . U . . .
Cl3 Cl 0.68699(5) 0.85739(4) 0.26810(5) 0.02761(19) Uani 1 1 d . U . . .
O1 O 0.87305(12) 0.70246(10) 0.27656(11) 0.0172(5) Uani 1 1 d . U . . .
O2 O 0.51570(12) 0.68943(10) 0.26123(11) 0.0188(5) Uani 1 1 d . U . . .
O3 O 0.69359(12) 0.71752(10) 0.26785(11) 0.0190(5) Uani 1 1 d . U . . .
N1 N 0.87646(16) 0.86069(12) 0.26134(14) 0.0201(6) Uani 1 1 d . U . . .
N2 N 0.79296(15) 0.78084(11) 0.15636(13) 0.0138(5) Uani 1 1 d . U . . .
H2 H 0.7380 0.7903 0.1379 0.017 Uiso 1 1 calc R . . . .
N3 N 0.49551(16) 0.84665(13) 0.26725(15) 0.0229(6) Uani 1 1 d . U . . .
N4 N 0.58718(15) 0.77665(11) 0.37725(13) 0.0158(5) Uani 1 1 d . U . . .
H4 H 0.6405 0.7908 0.3957 0.019 Uiso 1 1 calc R . . . .
C1 C 0.8518(2) 0.88365(14) 0.18533(17) 0.0208(7) Uani 1 1 d . U . . .
H1 H 0.7994 0.9029 0.1870 0.025 Uiso 1 1 calc R . . . .
C2 C 0.9053(2) 0.93261(16) 0.15698(19) 0.0292(8) Uani 1 1 d . U . . .
H2A H 0.9115 0.9667 0.1926 0.035 Uiso 1 1 calc R . . . .
H2B H 0.9573 0.9147 0.1524 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8723(3) 0.95701(17) 0.0831(2) 0.0369(9) Uani 1 1 d . U . . .
H3A H 0.9088 0.9874 0.0653 0.044 Uiso 1 1 calc R . . . .
H3B H 0.8224 0.9780 0.0886 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8590(3) 0.90545(17) 0.02664(19) 0.0335(9) Uani 1 1 d . U . . .
H4A H 0.8333 0.9223 -0.0196 0.040 Uiso 1 1 calc R . . . .
H4B H 0.9098 0.8882 0.0160 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8086(2) 0.85455(16) 0.05473(18) 0.0258(8) Uani 1 1 d . U . . .
H5A H 0.7554 0.8704 0.0585 0.031 Uiso 1 1 calc R . . . .
H5B H 0.8051 0.8203 0.0192 0.031 Uiso 1 1 calc R . . . .
C6 C 0.84209(19) 0.83092(14) 0.12968(17) 0.0195(7) Uani 1 1 d . U . . .
H6 H 0.8948 0.8136 0.1240 0.023 Uiso 1 1 calc R . . . .
C7 C 0.9581(2) 0.83883(16) 0.27089(19) 0.0253(7) Uani 1 1 d . U . . .
H7A H 0.9687 0.8207 0.3198 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.9933 0.8734 0.2657 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.9661 0.8079 0.2335 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.8671(2) 0.91002(16) 0.31592(19) 0.0296(8) Uani 1 1 d . U . . .
H8A H 0.8152 0.9281 0.3070 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.9066 0.9417 0.3112 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.8735 0.8927 0.3655 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.81147(17) 0.71926(13) 0.12649(16) 0.0140(6) Uani 1 1 d . U . . .
H9A H 0.8037 0.7208 0.0723 0.017 Uiso 1 1 calc R . . . .
H9B H 0.7744 0.6889 0.1433 0.017 Uiso 1 1 calc R . . . .
C10 C 0.89366(17) 0.69761(13) 0.14905(16) 0.0146(6) Uani 1 1 d . U . . .
C11 C 0.94072(17) 0.68024(14) 0.09446(16) 0.0154(6) Uani 1 1 d . U . . .
H11 H 0.9236 0.6886 0.0447 0.018 Uiso 1 1 calc R . . . .
C12 C 1.01173(18) 0.65114(14) 0.11075(16) 0.0163(6) Uani 1 1 d . U . . .
C13 C 1.03486(18) 0.64164(14) 0.18521(16) 0.0172(6) Uani 1 1 d . U . . .
H13 H 1.0836 0.6224 0.1977 0.021 Uiso 1 1 calc R . . . .
C14 C 0.99119(18) 0.65853(13) 0.24201(16) 0.0154(6) Uani 1 1 d . U . . .
C15 C 0.91796(17) 0.68710(13) 0.22381(16) 0.0144(6) Uani 1 1 d . U . . .
C16 C 1.06270(19) 0.62699(15) 0.05215(17) 0.0201(7) Uani 1 1 d . U . . .
C17 C 1.1405(2) 0.66116(17) 0.0565(2) 0.0335(9) Uani 1 1 d . U . . .
H17A H 1.1314 0.7042 0.0434 0.050 Uiso 1 1 calc GR . . . .
H17B H 1.1742 0.6425 0.0224 0.050 Uiso 1 1 calc GR . . . .
H17C H 1.1658 0.6586 0.1066 0.050 Uiso 1 1 calc GR . . . .
C18 C 1.0786(2) 0.55828(16) 0.0654(2) 0.0300(8) Uani 1 1 d . U . . .
H18A H 1.1072 0.5526 0.1136 0.045 Uiso 1 1 calc GR . . . .
H18B H 1.1096 0.5424 0.0273 0.045 Uiso 1 1 calc GR . . . .
H18C H 1.0291 0.5361 0.0636 0.045 Uiso 1 1 calc GR . . . .
C19 C 1.0219(2) 0.6337(2) -0.02527(19) 0.0427(11) Uani 1 1 d . U . . .
H19A H 0.9713 0.6131 -0.0278 0.064 Uiso 1 1 calc GR . . . .
H19B H 1.0539 0.6150 -0.0607 0.064 Uiso 1 1 calc GR . . . .
H19C H 1.0142 0.6772 -0.0368 0.064 Uiso 1 1 calc GR . . . .
C20 C 1.01696(19) 0.64072(15) 0.32211(17) 0.0190(7) Uani 1 1 d . U . . .
C21 C 1.09910(19) 0.61315(16) 0.32972(18) 0.0232(7) Uani 1 1 d . U . . .
H21A H 1.0999 0.5761 0.2996 0.035 Uiso 1 1 calc GR . . . .
H21B H 1.1138 0.6027 0.3812 0.035 Uiso 1 1 calc GR . . . .
H21C H 1.1361 0.6430 0.3132 0.035 Uiso 1 1 calc GR . . . .
C22 C 1.0194(2) 0.69659(16) 0.37346(17) 0.0258(8) Uani 1 1 d . U . . .
H22A H 1.0507 0.7291 0.3538 0.039 Uiso 1 1 calc GR . . . .
H22B H 1.0426 0.6847 0.4222 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.9664 0.7116 0.3771 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.9605(2) 0.59244(16) 0.34737(18) 0.0248(7) Uani 1 1 d . U . . .
H23A H 0.9079 0.6097 0.3449 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.9769 0.5803 0.3979 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.9605 0.5565 0.3153 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.5142(2) 0.87331(15) 0.34172(18) 0.0242(7) Uani 1 1 d . U . . .
H24 H 0.5631 0.8976 0.3403 0.029 Uiso 1 1 calc R . . . .
C25 C 0.4519(2) 0.91683(17) 0.3663(2) 0.0312(8) Uani 1 1 d . U . . .
H25A H 0.4409 0.9492 0.3290 0.037 Uiso 1 1 calc R . . . .
H25B H 0.4032 0.8938 0.3709 0.037 Uiso 1 1 calc R . . . .
C26 C 0.4789(2) 0.94583(17) 0.4391(2) 0.0330(9) Uani 1 1 d . U . . .
H26A H 0.4381 0.9737 0.4542 0.040 Uiso 1 1 calc R . . . .
H26B H 0.5263 0.9703 0.4340 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4964(3) 0.89636(16) 0.4981(2) 0.0344(9) Uani 1 1 d . U . . .
H27A H 0.4479 0.8743 0.5064 0.041 Uiso 1 1 calc R . . . .
H27B H 0.5163 0.9159 0.5449 0.041 Uiso 1 1 calc R . . . .
C28 C 0.5570(2) 0.85064(16) 0.47414(18) 0.0270(8) Uani 1 1 d . U . . .
H28A H 0.6073 0.8719 0.4714 0.032 Uiso 1 1 calc R . . . .
H28B H 0.5650 0.8175 0.5110 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5305(2) 0.82316(15) 0.39988(17) 0.0217(7) Uani 1 1 d . U . . .
H29 H 0.4803 0.8014 0.4049 0.026 Uiso 1 1 calc R . . . .
C30 C 0.5024(2) 0.89468(17) 0.21017(19) 0.0301(8) Uani 1 1 d . U . . .
H30A H 0.5531 0.9148 0.2185 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.4610 0.9251 0.2130 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.4974 0.8757 0.1615 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.41631(19) 0.81947(17) 0.2553(2) 0.0275(8) Uani 1 1 d . U . . .
H31A H 0.4098 0.8000 0.2070 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.3773 0.8518 0.2578 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.4097 0.7888 0.2933 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.57524(17) 0.71443(14) 0.40942(16) 0.0152(6) Uani 1 1 d . U . . .
H32A H 0.5845 0.7168 0.4635 0.018 Uiso 1 1 calc R . . . .
H32B H 0.6135 0.6854 0.3918 0.018 Uiso 1 1 calc R . . . .
C33 C 0.49426(18) 0.69080(14) 0.38867(16) 0.0162(6) Uani 1 1 d . U . . .
C34 C 0.44411(18) 0.68225(15) 0.44336(17) 0.0183(6) Uani 1 1 d . U . . .
H34 H 0.4615 0.6926 0.4925 0.022 Uiso 1 1 calc R . . . .
C35 C 0.36953(19) 0.65909(15) 0.42808(17) 0.0208(7) Uani 1 1 d . U . . .
C36 C 0.34871(19) 0.64161(16) 0.35519(18) 0.0229(7) Uani 1 1 d . U . . .
H36 H 0.2987 0.6241 0.3437 0.027 Uiso 1 1 calc R . . . .
C37 C 0.39658(18) 0.64830(15) 0.29859(17) 0.0202(7) Uani 1 1 d . U . . .
C38 C 0.47002(18) 0.67680(14) 0.31479(16) 0.0159(6) Uani 1 1 d . U . . .
C39 C 0.3113(2) 0.65271(18) 0.48550(18) 0.0291(8) Uani 1 1 d . U . . .
C40 C 0.2460(2) 0.70015(19) 0.4694(2) 0.0399(10) Uani 1 1 d . U . . .
H40A H 0.2680 0.7415 0.4731 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.2074 0.6955 0.5051 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.2209 0.6936 0.4198 0.060 Uiso 1 1 calc GR . . . .
C41 C 0.3490(3) 0.6637(3) 0.5630(2) 0.0605(15) Uani 1 1 d . U . . .
H41A H 0.3900 0.6333 0.5746 0.091 Uiso 1 1 calc GR . . . .
H41B H 0.3097 0.6600 0.5980 0.091 Uiso 1 1 calc GR . . . .
H41C H 0.3716 0.7049 0.5662 0.091 Uiso 1 1 calc GR . . . .
C42 C 0.2756(2) 0.58830(18) 0.4830(2) 0.0339(9) Uani 1 1 d . U . . .
H42A H 0.2506 0.5803 0.4337 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.2367 0.5856 0.5186 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.3165 0.5579 0.4950 0.051 Uiso 1 1 calc GR . . . .
C43 C 0.37282(19) 0.62184(17) 0.22138(18) 0.0253(8) Uani 1 1 d . U . . .
C44 C 0.2935(2) 0.5888(2) 0.2178(2) 0.0373(10) Uani 1 1 d . U . . .
H44A H 0.2963 0.5550 0.2531 0.056 Uiso 1 1 calc GR . . . .
H44B H 0.2804 0.5727 0.1683 0.056 Uiso 1 1 calc GR . . . .
H44C H 0.2533 0.6178 0.2299 0.056 Uiso 1 1 calc GR . . . .
C45 C 0.4346(2) 0.57499(17) 0.2032(2) 0.0307(8) Uani 1 1 d . U . . .
H45A H 0.4857 0.5948 0.2062 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.4218 0.5593 0.1534 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.4357 0.5410 0.2382 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.3662(2) 0.67274(18) 0.16282(18) 0.0307(8) Uani 1 1 d . U . . .
H46A H 0.3296 0.7041 0.1766 0.046 Uiso 1 1 calc GR . . . .
H46B H 0.3474 0.6551 0.1153 0.046 Uiso 1 1 calc GR . . . .
H46C H 0.4174 0.6913 0.1594 0.046 Uiso 1 1 calc GR . . . .
C47 C 0.69414(18) 0.65397(15) 0.26698(18) 0.0204(7) Uani 1 1 d . U . . .
C48 C 0.7245(2) 0.62168(16) 0.3285(2) 0.0271(8) Uani 1 1 d . U . . .
H48 H 0.7478 0.6429 0.3701 0.033 Uiso 1 1 calc R . . . .
C49 C 0.7204(2) 0.55782(17) 0.3287(2) 0.0341(9) Uani 1 1 d . U . . .
H49 H 0.7397 0.5356 0.3710 0.041 Uiso 1 1 calc R . . . .
C50 C 0.6881(2) 0.52675(18) 0.2670(2) 0.0374(9) Uani 1 1 d . U . . .
H50 H 0.6853 0.4833 0.2671 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6601(2) 0.55936(17) 0.2057(2) 0.0320(8) Uani 1 1 d . U . . .
H51 H 0.6388 0.5381 0.1633 0.038 Uiso 1 1 calc R . . . .
C52 C 0.66273(19) 0.62275(16) 0.20525(19) 0.0249(7) Uani 1 1 d . U . . .
H52 H 0.6431 0.6448 0.1628 0.030 Uiso 1 1 calc R . . . .
C60 C 1.1527(9) 0.8343(6) 0.2076(8) 0.045(3) Uani 0.62(3) 1 d D U P A 1
C61 C 1.1656(8) 0.8961(6) 0.1948(9) 0.046(3) Uani 0.62(3) 1 d D U P A 1
H61 H 1.1982 0.9189 0.2294 0.056 Uiso 0.62(3) 1 calc R . P A 1
C62 C 1.1317(8) 0.9249(6) 0.1323(10) 0.047(3) Uani 0.62(3) 1 d D U P A 1
H62 H 1.1405 0.9673 0.1251 0.057 Uiso 0.62(3) 1 calc R . P A 1
C63 C 1.0852(9) 0.8921(6) 0.0805(10) 0.048(3) Uani 0.62(3) 1 d D U P A 1
H63 H 1.0634 0.9114 0.0368 0.057 Uiso 0.62(3) 1 calc R . P A 1
C64 C 1.0710(9) 0.8311(6) 0.0934(8) 0.043(3) Uani 0.62(3) 1 d D U P A 1
H64 H 1.0380 0.8084 0.0589 0.051 Uiso 0.62(3) 1 calc R . P A 1
C65 C 1.1038(8) 0.8025(5) 0.1559(7) 0.036(3) Uani 0.62(3) 1 d D U P A 1
H65 H 1.0931 0.7604 0.1638 0.043 Uiso 0.62(3) 1 calc R . P A 1
C66 C 1.1894(10) 0.8024(9) 0.2742(9) 0.073(4) Uani 0.62(3) 1 d D U P A 1
H66A H 1.2445 0.8136 0.2818 0.109 Uiso 0.62(3) 1 calc GR . P A 1
H66B H 1.1847 0.7580 0.2674 0.109 Uiso 0.62(3) 1 calc GR . P A 1
H66C H 1.1630 0.8146 0.3171 0.109 Uiso 0.62(3) 1 calc GR . P A 1
C67 C 0.8132(2) 0.51473(19) 0.0944(2) 0.0355(9) Uani 1 1 d . U . . .
C68 C 0.8017(2) 0.56117(18) 0.0430(2) 0.0351(9) Uani 1 1 d . U . . .
H68 H 0.8298 0.5984 0.0507 0.042 Uiso 1 1 calc R . . . .
C69 C 0.7506(2) 0.5549(2) -0.0190(2) 0.0442(10) Uani 1 1 d . U . . .
H69 H 0.7435 0.5876 -0.0532 0.053 Uiso 1 1 calc R . . . .
C70 C 0.7096(3) 0.5008(2) -0.0310(3) 0.0538(12) Uani 1 1 d . U . . .
H70 H 0.6740 0.4961 -0.0734 0.065 Uiso 1 1 calc R . . . .
C71 C 0.7210(3) 0.4538(2) 0.0192(3) 0.0532(12) Uani 1 1 d . U . . .
H71 H 0.6931 0.4165 0.0108 0.064 Uiso 1 1 calc R . . . .
C72 C 0.7723(2) 0.4598(2) 0.0815(3) 0.0444(11) Uani 1 1 d . U . . .
H72 H 0.7798 0.4268 0.1153 0.053 Uiso 1 1 calc R . . . .
C73 C 0.8685(3) 0.5233(2) 0.1624(2) 0.0460(11) Uani 1 1 d . U . . .
H73A H 0.8397 0.5384 0.2025 0.069 Uiso 1 1 calc GR . . . .
H73B H 0.9087 0.5531 0.1524 0.069 Uiso 1 1 calc GR . . . .
H73C H 0.8930 0.4841 0.1765 0.069 Uiso 1 1 calc GR . . . .
C53 C 0.5343(4) 0.5246(3) 0.5076(4) 0.0432(19) Uani 0.5 1 d . U P B -1
C54 C 0.4865(4) 0.5138(3) 0.4436(3) 0.044(2) Uani 0.5 1 d DG U P B -1
H54 H 0.4966 0.5338 0.3994 0.053 Uiso 0.5 1 calc R . P B -1
C55 C 0.4240(4) 0.4738(3) 0.4443(3) 0.053(2) Uani 0.5 1 d G U P B -1
H55 H 0.3913 0.4665 0.4006 0.063 Uiso 0.5 1 calc R . P B -1
C56 C 0.4093(4) 0.4446(3) 0.5090(4) 0.051(3) Uani 0.5 1 d G U P B -1
H56 H 0.3665 0.4172 0.5095 0.062 Uiso 0.5 1 calc R . P B -1
C57 C 0.4571(4) 0.4553(3) 0.5730(3) 0.046(2) Uani 0.5 1 d G U P B -1
H57 H 0.4470 0.4353 0.6172 0.055 Uiso 0.5 1 calc R . P B -1
C58 C 0.5196(4) 0.4953(3) 0.5723(3) 0.044(2) Uani 0.5 1 d DG U P B -1
H58 H 0.5523 0.5026 0.6160 0.053 Uiso 0.5 1 calc R . P B -1
C59 C 0.5985(8) 0.5684(7) 0.5086(7) 0.072(4) Uani 0.5 1 d D U P B -1
H59A H 0.6102 0.5769 0.4582 0.108 Uiso 0.5 1 calc GR . P B -1
H59B H 0.6446 0.5512 0.5364 0.108 Uiso 0.5 1 calc GR . P B -1
H59C H 0.5836 0.6066 0.5318 0.108 Uiso 0.5 1 calc GR . P B -1
C66A C 1.2087(16) 0.7939(10) 0.2951(15) 0.057(5) Uani 0.38(3) 1 d D U P A 2
H66D H 1.2447 0.8223 0.3220 0.086 Uiso 0.38(3) 1 calc GR . P A 2
H66E H 1.2372 0.7578 0.2806 0.086 Uiso 0.38(3) 1 calc GR . P A 2
H66F H 1.1685 0.7813 0.3265 0.086 Uiso 0.38(3) 1 calc GR . P A 2
C60A C 1.1713(14) 0.8248(8) 0.2282(15) 0.043(4) Uani 0.38(3) 1 d D U P A 2
C61A C 1.1822(14) 0.8871(8) 0.2191(14) 0.042(4) Uani 0.38(3) 1 d D U P A 2
H61A H 1.2144 0.9092 0.2548 0.050 Uiso 0.38(3) 1 calc R . P A 2
C65A C 1.1248(15) 0.7929(11) 0.1758(15) 0.050(4) Uani 0.38(3) 1 d D U P A 2
H65A H 1.1174 0.7501 0.1812 0.060 Uiso 0.38(3) 1 calc R . P A 2
C62A C 1.1466(13) 0.9176(9) 0.1586(13) 0.043(4) Uani 0.38(3) 1 d D U P A 2
H62A H 1.1544 0.9603 0.1532 0.051 Uiso 0.38(3) 1 calc R . P A 2
C63A C 1.0995(15) 0.8857(10) 0.1059(14) 0.048(4) Uani 0.38(3) 1 d D U P A 2
H63A H 1.0751 0.9062 0.0642 0.057 Uiso 0.38(3) 1 calc R . P A 2
C64A C 1.0889(14) 0.8232(9) 0.1154(16) 0.046(4) Uani 0.38(3) 1 d D U P A 2
H64A H 1.0567 0.8009 0.0799 0.055 Uiso 0.38(3) 1 calc R . P A 2


_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 Cl1 2.4261(8) . ?
In1 Cl3 2.6019(9) . ?
In1 O1 2.072(2) . ?
In1 O3 2.186(2) . ?
In1 N1 2.352(3) . ?
In1 N2 2.259(2) . ?
In2 Cl2 2.4239(8) . ?
In2 Cl3 2.6451(9) . ?
In2 O2 2.082(2) . ?
In2 O3 2.174(2) . ?
In2 N3 2.337(3) . ?
In2 N4 2.250(2) . ?
O1 C15 1.336(4) . ?
O2 C38 1.343(4) . ?
O3 C47 1.388(4) . ?
N1 C1 1.504(4) . ?
N1 C7 1.483(4) . ?
N1 C8 1.488(4) . ?
N2 H2 1.0000 . ?
N2 C6 1.494(4) . ?
N2 C9 1.497(4) . ?
N3 C24 1.491(4) . ?
N3 C30 1.493(4) . ?
N3 C31 1.489(4) . ?
N4 H4 1.0000 . ?
N4 C29 1.495(4) . ?
N4 C32 1.502(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.535(5) . ?
C1 C6 1.537(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(4) . ?
C10 C11 1.398(4) . ?
C10 C15 1.413(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 C13 1.401(4) . ?
C12 C16 1.542(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 C15 1.422(4) . ?
C14 C20 1.543(4) . ?
C16 C17 1.533(5) . ?
C16 C18 1.540(5) . ?
C16 C19 1.532(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.536(4) . ?
C20 C22 1.539(4) . ?
C20 C23 1.537(5) . ?
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 H24 1.0000 . ?
C24 C25 1.535(5) . ?
C24 C29 1.536(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.539(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.506(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.413(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 C36 1.403(4) . ?
C35 C39 1.527(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C37 C38 1.420(4) . ?
C37 C43 1.548(4) . ?
C39 C40 1.540(5) . ?
C39 C41 1.525(5) . ?
C39 C42 1.535(5) . ?
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 1.545(5) . ?
C43 C45 1.537(5) . ?
C43 C46 1.541(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.390(5) . ?
C47 C52 1.387(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(5) . ?
C52 H52 0.9500 . ?
C60 C61 1.390(4) . ?
C60 C65 1.394(6) . ?
C60 C66 1.495(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(6) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.386(6) . ?
C67 C72 1.401(5) . ?
C67 C73 1.509(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(6) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 C59 1.463(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C66A C60A 1.491(12) . ?
C60A C61A 1.385(7) . ?
C60A C65A 1.384(7) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.386(7) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.386(7) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.392(7) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.390(7) . ?
C64A H64A 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
Cl1 In1 Cl3 90.76(3) . . ?
O1 In1 Cl1 95.64(6) . . ?
O1 In1 Cl3 170.58(6) . . ?
O1 In1 O3 93.67(8) . . ?
O1 In1 N1 103.01(9) . . ?
O1 In1 N2 88.36(8) . . ?
O3 In1 Cl1 95.56(6) . . ?
O3 In1 Cl3 78.80(6) . . ?
O3 In1 N1 157.84(9) . . ?
O3 In1 N2 88.79(8) . . ?
N1 In1 Cl1 97.19(7) . . ?
N1 In1 Cl3 82.97(7) . . ?
N2 In1 Cl1 173.87(7) . . ?
N2 In1 Cl3 85.85(7) . . ?
N2 In1 N1 77.35(9) . . ?
Cl2 In2 Cl3 90.52(3) . . ?
O2 In2 Cl2 97.90(6) . . ?
O2 In2 Cl3 169.16(6) . . ?
O2 In2 O3 94.44(8) . . ?
O2 In2 N3 102.63(10) . . ?
O2 In2 N4 88.71(9) . . ?
O3 In2 Cl2 94.39(6) . . ?
O3 In2 Cl3 78.04(6) . . ?
O3 In2 N3 158.52(9) . . ?
O3 In2 N4 89.70(9) . . ?
N3 In2 Cl2 96.05(7) . . ?
N3 In2 Cl3 83.14(7) . . ?
N4 In2 Cl2 171.91(7) . . ?
N4 In2 Cl3 83.50(7) . . ?
N4 In2 N3 77.88(9) . . ?
In1 Cl3 In2 88.66(3) . . ?
C15 O1 In1 128.74(18) . . ?
C38 O2 In2 125.79(18) . . ?
In2 O3 In1 114.50(10) . . ?
C47 O3 In1 125.10(18) . . ?
C47 O3 In2 120.39(18) . . ?
C1 N1 In1 106.08(18) . . ?
C7 N1 In1 106.83(19) . . ?
C7 N1 C1 113.7(3) . . ?
C7 N1 C8 108.3(3) . . ?
C8 N1 In1 112.0(2) . . ?
C8 N1 C1 110.0(3) . . ?
In1 N2 H2 106.8 . . ?
C6 N2 In1 113.46(18) . . ?
C6 N2 H2 106.8 . . ?
C6 N2 C9 113.0(2) . . ?
C9 N2 In1 109.42(17) . . ?
C9 N2 H2 106.8 . . ?
C24 N3 In2 106.88(19) . . ?
C24 N3 C30 110.0(3) . . ?
C30 N3 In2 110.9(2) . . ?
C31 N3 In2 107.0(2) . . ?
C31 N3 C24 114.1(3) . . ?
C31 N3 C30 107.9(3) . . ?
In2 N4 H4 107.6 . . ?
C29 N4 In2 112.49(18) . . ?
C29 N4 H4 107.6 . . ?
C29 N4 C32 112.8(2) . . ?
C32 N4 In2 108.56(17) . . ?
C32 N4 H4 107.6 . . ?
N1 C1 H1 107.0 . . ?
N1 C1 C2 114.6(3) . . ?
N1 C1 C6 111.6(2) . . ?
C2 C1 H1 107.0 . . ?
C2 C1 C6 109.2(3) . . ?
C6 C1 H1 107.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.0(3) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.4(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.2(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C1 111.2(3) . . ?
N2 C6 C5 111.2(3) . . ?
N2 C6 H6 107.9 . . ?
C1 C6 H6 107.9 . . ?
C5 C6 C1 110.6(3) . . ?
C5 C6 H6 107.9 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
N2 C9 C10 114.0(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C15 120.6(3) . . ?
C15 C10 C9 120.1(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 116.4(3) . . ?
C11 C12 C16 123.8(3) . . ?
C13 C12 C16 119.8(3) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 C12 124.3(3) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C20 121.1(3) . . ?
C15 C14 C20 120.4(3) . . ?
O1 C15 C10 121.3(3) . . ?
O1 C15 C14 120.2(3) . . ?
C10 C15 C14 118.5(3) . . ?
C17 C16 C12 110.6(3) . . ?
C17 C16 C18 108.9(3) . . ?
C18 C16 C12 109.2(3) . . ?
C19 C16 C12 111.6(3) . . ?
C19 C16 C17 109.2(3) . . ?
C19 C16 C18 107.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 111.6(3) . . ?
C21 C20 C22 106.4(3) . . ?
C21 C20 C23 108.1(3) . . ?
C22 C20 C14 111.8(3) . . ?
C23 C20 C14 108.9(3) . . ?
C23 C20 C22 110.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24 107.2 . . ?
N3 C24 C25 114.3(3) . . ?
N3 C24 C29 111.5(3) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C29 109.1(3) . . ?
C29 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.5(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.5(3) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.4(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.8(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
N4 C29 C24 112.0(3) . . ?
N4 C29 C28 111.4(3) . . ?
N4 C29 H29 107.3 . . ?
C24 C29 H29 107.3 . . ?
C28 C29 C24 111.1(3) . . ?
C28 C29 H29 107.3 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.3 . . ?
N4 C32 H32B 109.3 . . ?
N4 C32 C33 111.6(2) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 C38 120.6(3) . . ?
C38 C33 C32 120.2(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 116.3(3) . . ?
C34 C35 C39 123.5(3) . . ?
C36 C35 C39 120.2(3) . . ?
C35 C36 H36 117.9 . . ?
C37 C36 C35 124.2(3) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 C38 118.1(3) . . ?
C36 C37 C43 121.0(3) . . ?
C38 C37 C43 120.8(3) . . ?
O2 C38 C33 120.9(3) . . ?
O2 C38 C37 120.7(3) . . ?
C33 C38 C37 118.4(3) . . ?
C35 C39 C40 108.9(3) . . ?
C35 C39 C42 110.6(3) . . ?
C41 C39 C35 112.0(3) . . ?
C41 C39 C40 108.4(4) . . ?
C41 C39 C42 108.0(3) . . ?
C42 C39 C40 109.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C37 111.9(3) . . ?
C45 C43 C37 108.4(3) . . ?
C45 C43 C44 108.1(3) . . ?
C45 C43 C46 109.7(3) . . ?
C46 C43 C37 111.3(3) . . ?
C46 C43 C44 107.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 120.0(3) . . ?
C52 C47 O3 119.9(3) . . ?
C52 C47 C48 120.1(3) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.7(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C61 C60 C65 117.8(7) . . ?
C61 C60 C66 121.8(8) . . ?
C65 C60 C66 120.4(8) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.1(8) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(8) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(8) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.9(8) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 H65 119.5 . . ?
C64 C65 C60 121.0(7) . . ?
C64 C65 H65 119.5 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 118.2(4) . . ?
C68 C67 C73 120.7(4) . . ?
C72 C67 C73 121.1(4) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.8(4) . . ?
C69 C68 H68 119.1 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.7(5) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.3(4) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.3(4) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 H72 120.1 . . ?
C71 C72 C67 119.7(5) . . ?
C71 C72 H72 120.1 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C59 120.7(6) . . ?
C58 C53 C59 119.2(6) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C60A C66A H66D 109.5 . . ?
C60A C66A H66E 109.5 . . ?
C60A C66A H66F 109.5 . . ?
C61A C60A C66A 119.4(13) . . ?
C65A C60A C66A 121.4(13) . . ?
C65A C60A C61A 119.2(14) . . ?
C60A C61A H61A 119.6 . . ?
C60A C61A C62A 120.8(14) . . ?
C62A C61A H61A 119.6 . . ?
C60A C65A H65A 119.9 . . ?
C60A C65A C64A 120.2(15) . . ?
C64A C65A H65A 119.9 . . ?
C61A C62A H62A 119.9 . . ?
C61A C62A C63A 120.2(14) . . ?
C63A C62A H62A 119.9 . . ?
C62A C63A H63A 120.7 . . ?
C64A C63A C62A 118.7(15) . . ?
C64A C63A H63A 120.7 . . ?
C65A C64A C63A 120.9(15) . . ?
C65A C64A H64A 119.5 . . ?
C63A C64A H64A 119.5 . . ?

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
In1 O1 C15 C10 -33.7(4) . . . . ?
In1 O1 C15 C14 147.5(2) . . . . ?
In1 O3 C47 C48 63.3(4) . . . . ?
In1 O3 C47 C52 -118.2(3) . . . . ?
In1 N1 C1 C2 -170.2(2) . . . . ?
In1 N1 C1 C6 -45.4(3) . . . . ?
In1 N2 C6 C1 -27.0(3) . . . . ?
In1 N2 C6 C5 -150.7(2) . . . . ?
In1 N2 C9 C10 -64.9(3) . . . . ?
In2 O2 C38 C33 -38.9(4) . . . . ?
In2 O2 C38 C37 141.9(2) . . . . ?
In2 O3 C47 C48 -117.9(3) . . . . ?
In2 O3 C47 C52 60.6(4) . . . . ?
In2 N3 C24 C25 -167.7(2) . . . . ?
In2 N3 C24 C29 -43.4(3) . . . . ?
In2 N4 C29 C24 -27.9(3) . . . . ?
In2 N4 C29 C28 -153.1(2) . . . . ?
In2 N4 C32 C33 -67.6(3) . . . . ?
O3 C47 C48 C49 176.0(3) . . . . ?
O3 C47 C52 C51 -177.0(3) . . . . ?
N1 C1 C2 C3 -175.0(3) . . . . ?
N1 C1 C6 N2 49.8(4) . . . . ?
N1 C1 C6 C5 173.9(3) . . . . ?
N2 C9 C10 C11 -125.7(3) . . . . ?
N2 C9 C10 C15 63.1(4) . . . . ?
N3 C24 C25 C26 -175.0(3) . . . . ?
N3 C24 C29 N4 49.2(4) . . . . ?
N3 C24 C29 C28 174.5(3) . . . . ?
N4 C32 C33 C34 -114.7(3) . . . . ?
N4 C32 C33 C38 66.1(4) . . . . ?
C1 C2 C3 C4 -57.1(4) . . . . ?
C2 C1 C6 N2 177.7(3) . . . . ?
C2 C1 C6 C5 -58.3(4) . . . . ?
C2 C3 C4 C5 54.1(5) . . . . ?
C3 C4 C5 C6 -53.8(4) . . . . ?
C4 C5 C6 N2 -179.4(3) . . . . ?
C4 C5 C6 C1 56.5(4) . . . . ?
C6 N2 C9 C10 62.6(3) . . . . ?
C6 C1 C2 C3 58.9(4) . . . . ?
C7 N1 C1 C2 -53.1(4) . . . . ?
C7 N1 C1 C6 71.7(3) . . . . ?
C8 N1 C1 C2 68.5(4) . . . . ?
C8 N1 C1 C6 -166.7(3) . . . . ?
C9 N2 C6 C1 -152.3(2) . . . . ?
C9 N2 C6 C5 83.9(3) . . . . ?
C9 C10 C11 C12 -169.8(3) . . . . ?
C9 C10 C15 O1 -7.8(4) . . . . ?
C9 C10 C15 C14 171.0(3) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C10 C11 C12 C16 175.4(3) . . . . ?
C11 C10 C15 O1 -178.8(3) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C11 C12 C16 C17 116.4(3) . . . . ?
C11 C12 C16 C18 -123.9(3) . . . . ?
C11 C12 C16 C19 -5.3(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C12 C13 C14 C20 173.9(3) . . . . ?
C13 C12 C16 C17 -66.6(4) . . . . ?
C13 C12 C16 C18 53.2(4) . . . . ?
C13 C12 C16 C19 171.7(3) . . . . ?
C13 C14 C15 O1 178.0(3) . . . . ?
C13 C14 C15 C10 -0.8(4) . . . . ?
C13 C14 C20 C21 9.0(4) . . . . ?
C13 C14 C20 C22 128.1(3) . . . . ?
C13 C14 C20 C23 -110.2(3) . . . . ?
C15 C10 C11 C12 1.3(5) . . . . ?
C15 C14 C20 C21 -177.5(3) . . . . ?
C15 C14 C20 C22 -58.5(4) . . . . ?
C15 C14 C20 C23 63.2(4) . . . . ?
C16 C12 C13 C14 -176.3(3) . . . . ?
C20 C14 C15 O1 4.4(4) . . . . ?
C20 C14 C15 C10 -174.4(3) . . . . ?
C24 C25 C26 C27 -59.2(4) . . . . ?
C25 C24 C29 N4 176.3(3) . . . . ?
C25 C24 C29 C28 -58.3(4) . . . . ?
C25 C26 C27 C28 56.6(4) . . . . ?
C26 C27 C28 C29 -55.2(4) . . . . ?
C27 C28 C29 N4 -177.5(3) . . . . ?
C27 C28 C29 C24 56.8(4) . . . . ?
C29 N4 C32 C33 57.8(3) . . . . ?
C29 C24 C25 C26 59.5(4) . . . . ?
C30 N3 C24 C25 71.8(4) . . . . ?
C30 N3 C24 C29 -163.9(3) . . . . ?
C31 N3 C24 C25 -49.6(4) . . . . ?
C31 N3 C24 C29 74.6(3) . . . . ?
C32 N4 C29 C24 -151.2(3) . . . . ?
C32 N4 C29 C28 83.6(3) . . . . ?
C32 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C38 O2 -6.1(4) . . . . ?
C32 C33 C38 C37 173.1(3) . . . . ?
C33 C34 C35 C36 3.3(5) . . . . ?
C33 C34 C35 C39 -176.2(3) . . . . ?
C34 C33 C38 O2 174.7(3) . . . . ?
C34 C33 C38 C37 -6.1(5) . . . . ?
C34 C35 C36 C37 -2.5(5) . . . . ?
C34 C35 C39 C40 109.6(4) . . . . ?
C34 C35 C39 C41 -10.2(5) . . . . ?
C34 C35 C39 C42 -130.7(3) . . . . ?
C35 C36 C37 C38 -2.6(5) . . . . ?
C35 C36 C37 C43 173.6(3) . . . . ?
C36 C35 C39 C40 -69.9(4) . . . . ?
C36 C35 C39 C41 170.3(4) . . . . ?
C36 C35 C39 C42 49.8(4) . . . . ?
C36 C37 C38 O2 -174.0(3) . . . . ?
C36 C37 C38 C33 6.8(5) . . . . ?
C36 C37 C43 C44 -0.4(5) . . . . ?
C36 C37 C43 C45 -119.6(3) . . . . ?
C36 C37 C43 C46 119.7(4) . . . . ?
C38 C33 C34 C35 0.9(5) . . . . ?
C38 C37 C43 C44 175.7(3) . . . . ?
C38 C37 C43 C45 56.6(4) . . . . ?
C38 C37 C43 C46 -64.2(4) . . . . ?
C39 C35 C36 C37 177.0(3) . . . . ?
C43 C37 C38 O2 9.7(5) . . . . ?
C43 C37 C38 C33 -169.5(3) . . . . ?
C47 C48 C49 C50 1.7(6) . . . . ?
C48 C47 C52 C51 1.5(5) . . . . ?
C48 C49 C50 C51 0.0(6) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C50 C51 C52 C47 0.3(5) . . . . ?
C52 C47 C48 C49 -2.4(5) . . . . ?
C60 C61 C62 C63 -1.2(16) . . . . ?
C61 C60 C65 C64 1.4(16) . . . . ?
C61 C62 C63 C64 2.3(17) . . . . ?
C62 C63 C64 C65 -1.6(17) . . . . ?
C63 C64 C65 C60 -0.3(16) . . . . ?
C65 C60 C61 C62 -0.7(16) . . . . ?
C66 C60 C61 C62 179.3(11) . . . . ?
C66 C60 C65 C64 -178.6(10) . . . . ?
C67 C68 C69 C70 -0.4(6) . . . . ?
C68 C67 C72 C71 -1.2(6) . . . . ?
C68 C69 C70 C71 -0.4(6) . . . . ?
C69 C70 C71 C72 0.3(7) . . . . ?
C70 C71 C72 C67 0.5(6) . . . . ?
C72 C67 C68 C69 1.2(6) . . . . ?
C73 C67 C68 C69 -178.9(4) . . . . ?
C73 C67 C72 C71 178.9(4) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 C53 C54 C55 -177.5(10) . . . . ?
C59 C53 C58 C57 177.5(10) . . . . ?
C66A C60A C61A C62A -178.2(17) . . . . ?
C66A C60A C65A C64A 178.0(17) . . . . ?
C60A C61A C62A C63A 0(3) . . . . ?
C60A C65A C64A C63A 1(3) . . . . ?
C61A C60A C65A C64A -1(3) . . . . ?
C61A C62A C63A C64A 0(3) . . . . ?
C65A C60A C61A C62A 0(3) . . . . ?
C62A C63A C64A C65A 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm147_4
_database_code_depnum_ccdc_archive 'CCDC 1526396'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H82 Br Cl3 In2 N4 O3, 2.5(C7 H8)'
_chemical_formula_sum            'C69.50 H102 Br Cl3 In2 N4 O3'
_chemical_formula_weight         1457.44
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.451(2)
_cell_length_b                   21.673(3)
_cell_length_c                   18.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.583(3)
_cell_angle_gamma                90
_cell_volume                     7008.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.8516. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69023
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.832
_diffrn_reflns_theta_max         25.832
_diffrn_reflns_theta_min         1.187
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9132
_reflns_number_total             13435
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.049
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13435
_refine_ls_number_restraints     813
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+37.0059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C23A-C22 \\sim C24-C22 \\sim C24A-C22 \\sim C25-C22 \\sim
C25A-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C25) = Uanis(C25A)
Uanis(C23) = Uanis(C23A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) C62(0.5) H62(0.5)
 C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5) C66(0.5) H66(0.5)
6.a Free rotating group:
 C60(C61,C62,C63,C64,C65,C66)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C9(H9), C14(H14), C32(H32), C33(H33)
6.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,
 H15B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C19(H19), C21(H21), C42(H42), C44(H44),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.70510(2) 0.03536(2) 0.39781(2) 0.01795(10) Uani 1 1 d . U . . .
In2 In 0.78917(2) 0.00579(2) 0.60503(2) 0.01585(9) Uani 1 1 d . U . . .
Br1 Br 0.70653(4) -0.30817(3) 0.44117(4) 0.04488(19) Uani 1 1 d . U . . .
Cl1 Cl 0.83357(7) 0.03977(6) 0.39068(7) 0.0208(3) Uani 1 1 d . U . . .
Cl2 Cl 0.66639(7) 0.01530(6) 0.62265(7) 0.0225(3) Uani 1 1 d . U . . .
Cl3 Cl 0.75606(7) 0.10547(6) 0.51949(7) 0.0199(3) Uani 1 1 d . U . . .
O1 O 0.66300(19) -0.03069(17) 0.3138(2) 0.0243(8) Uani 1 1 d . U . . .
O2 O 0.81855(19) -0.08030(16) 0.6539(2) 0.0197(8) Uani 1 1 d . U . . .
O3 O 0.73654(18) -0.03272(16) 0.49019(18) 0.0186(7) Uani 1 1 d . U . . .
N1 N 0.6552(2) 0.1258(2) 0.3325(2) 0.0255(10) Uani 1 1 d . U . . .
N2 N 0.5861(2) 0.04125(19) 0.4063(2) 0.0174(9) Uani 1 1 d . U . . .
H2 H 0.593998 0.045420 0.461461 0.021 Uiso 1 1 calc R . . . .
N3 N 0.8636(2) 0.0711(2) 0.7034(2) 0.0179(9) Uani 1 1 d . U . . .
N4 N 0.9046(2) 0.00913(18) 0.5892(2) 0.0127(8) Uani 1 1 d . U . . .
H4 H 0.894433 0.027681 0.537823 0.015 Uiso 1 1 calc R . . . .
C1 C 0.7293(3) -0.0945(2) 0.4786(3) 0.0182(10) Uani 1 1 d . U . . .
C2 C 0.7593(3) -0.1235(3) 0.4289(3) 0.0248(12) Uani 1 1 d . U . . .
H2A H 0.784958 -0.099673 0.402959 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7520(3) -0.1862(3) 0.4174(3) 0.0308(13) Uani 1 1 d . U . . .
H3 H 0.772304 -0.205455 0.383430 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7150(3) -0.2210(3) 0.4552(4) 0.0315(14) Uani 1 1 d . U . . .
C5 C 0.6843(3) -0.1938(3) 0.5041(3) 0.0296(13) Uani 1 1 d . U . . .
H5 H 0.658843 -0.218075 0.529908 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6912(3) -0.1306(3) 0.5152(3) 0.0231(12) Uani 1 1 d . U . . .
H6 H 0.669518 -0.111591 0.548293 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7158(3) 0.1737(3) 0.3475(4) 0.0369(15) Uani 1 1 d . U . . .
H7A H 0.733052 0.186567 0.401014 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.694500 0.209305 0.314365 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.760261 0.156947 0.337080 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.6240(4) 0.1111(3) 0.2493(3) 0.0364(15) Uani 1 1 d . U . . .
H8A H 0.665821 0.094008 0.234924 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.603895 0.148849 0.220023 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.581842 0.080850 0.238392 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.5927(3) 0.1478(3) 0.3602(3) 0.0273(12) Uani 1 1 d . U . . .
H9 H 0.620199 0.163170 0.413475 0.033 Uiso 1 1 calc R . . . .
C10 C 0.5433(3) 0.2010(3) 0.3157(4) 0.0355(14) Uani 1 1 d . U . . .
H10A H 0.513156 0.187436 0.262847 0.043 Uiso 1 1 calc R . . . .
H10B H 0.577591 0.235394 0.313328 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4872(4) 0.2235(3) 0.3529(4) 0.0409(15) Uani 1 1 d . U . . .
H11A H 0.517316 0.240025 0.404353 0.049 Uiso 1 1 calc R . . . .
H11B H 0.454474 0.257198 0.321973 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4359(3) 0.1715(3) 0.3594(4) 0.0428(16) Uani 1 1 d . U . . .
H12A H 0.401663 0.158152 0.307671 0.051 Uiso 1 1 calc R . . . .
H12B H 0.402226 0.186331 0.386412 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4833(3) 0.1169(3) 0.4021(3) 0.0328(14) Uani 1 1 d . U . . .
H13A H 0.447809 0.082541 0.401920 0.039 Uiso 1 1 calc R . . . .
H13B H 0.512578 0.128664 0.455858 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5405(3) 0.0952(3) 0.3655(3) 0.0277(12) Uani 1 1 d . U . . .
H14 H 0.509062 0.081825 0.312261 0.033 Uiso 1 1 calc R . . . .
C15 C 0.5448(3) -0.0183(3) 0.3783(3) 0.0226(12) Uani 1 1 d . U . . .
H15A H 0.495083 -0.018107 0.387027 0.027 Uiso 1 1 calc R . . . .
H15B H 0.577060 -0.052461 0.408757 0.027 Uiso 1 1 calc R . . . .
C16 C 0.5277(3) -0.0308(3) 0.2954(3) 0.0232(12) Uani 1 1 d . U . . .
C17 C 0.5881(3) -0.0402(3) 0.2681(3) 0.0216(11) Uani 1 1 d . U . . .
C18 C 0.5704(3) -0.0615(3) 0.1927(3) 0.0249(12) Uani 1 1 d . U . . .
C19 C 0.4919(3) -0.0679(3) 0.1471(3) 0.0267(12) Uani 1 1 d . U . . .
H19 H 0.479279 -0.081664 0.096125 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4308(3) -0.0556(3) 0.1714(3) 0.0260(12) Uani 1 1 d . U . . .
C21 C 0.4506(3) -0.0376(3) 0.2463(3) 0.0240(12) Uani 1 1 d . U . . .
H21 H 0.410200 -0.029594 0.265036 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3453(3) -0.0639(3) 0.1159(3) 0.0377(14) Uani 1 1 d D U . . .
C26 C 0.6352(3) -0.0787(3) 0.1629(3) 0.0293(13) Uani 1 1 d . U . . .
C27 C 0.6861(3) -0.0222(3) 0.1642(3) 0.0372(15) Uani 1 1 d . U . . .
H27A H 0.653374 0.010725 0.132942 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.725903 -0.033732 0.143672 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.711464 -0.007687 0.216832 0.056 Uiso 1 1 calc GR . . . .
C28 C 0.6858(3) -0.1304(3) 0.2127(3) 0.0353(14) Uani 1 1 d . U . . .
H28A H 0.708850 -0.116327 0.265714 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.727340 -0.141068 0.194159 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.653370 -0.166850 0.209907 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.6015(3) -0.1027(3) 0.0804(3) 0.0399(16) Uani 1 1 d . U . . .
H29A H 0.567564 -0.138161 0.077457 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.644260 -0.115407 0.064450 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.571363 -0.069921 0.046574 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.8153(3) 0.1219(3) 0.7149(3) 0.0259(12) Uani 1 1 d . U . . .
H30A H 0.798121 0.148703 0.669882 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.846134 0.146029 0.759907 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.769619 0.104654 0.722634 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.8942(3) 0.0346(3) 0.7744(3) 0.0284(13) Uani 1 1 d . U . . .
H31A H 0.850770 0.016792 0.785458 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.924882 0.061456 0.816622 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.927494 0.001449 0.768139 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.9259(3) 0.0972(2) 0.6793(3) 0.0217(11) Uani 1 1 d . U . . .
H32 H 0.899866 0.127521 0.637619 0.026 Uiso 1 1 calc R . . . .
C33 C 0.9631(3) 0.0483(2) 0.6455(3) 0.0208(11) Uani 1 1 d . U . . .
H33 H 0.994987 0.020966 0.688265 0.025 Uiso 1 1 calc R . . . .
C34 C 1.0183(3) 0.0778(3) 0.6120(3) 0.0263(12) Uani 1 1 d . U . . .
H34A H 1.043536 0.045066 0.592618 0.032 Uiso 1 1 calc R . . . .
H34B H 0.988097 0.104374 0.568434 0.032 Uiso 1 1 calc R . . . .
C35 C 1.0804(3) 0.1161(3) 0.6704(4) 0.0323(14) Uani 1 1 d . U . . .
H35A H 1.111594 0.137867 0.645267 0.039 Uiso 1 1 calc R . . . .
H35B H 1.115762 0.088622 0.710024 0.039 Uiso 1 1 calc R . . . .
C36 C 1.0446(3) 0.1632(3) 0.7079(4) 0.0343(14) Uani 1 1 d . U . . .
H36A H 1.086677 0.184753 0.749115 0.041 Uiso 1 1 calc R . . . .
H36B H 1.015307 0.194278 0.669706 0.041 Uiso 1 1 calc R . . . .
C37 C 0.9901(3) 0.1322(3) 0.7411(3) 0.0256(12) Uani 1 1 d . U . . .
H37A H 0.966600 0.163836 0.763896 0.031 Uiso 1 1 calc R . . . .
H37B H 1.020098 0.103221 0.781948 0.031 Uiso 1 1 calc R . . . .
C38 C 0.9317(3) -0.0556(2) 0.5866(3) 0.0169(10) Uani 1 1 d . U . . .
H38A H 0.978716 -0.054872 0.573088 0.020 Uiso 1 1 calc R . . . .
H38B H 0.890610 -0.078747 0.546296 0.020 Uiso 1 1 calc R . . . .
C39 C 0.9506(3) -0.0887(2) 0.6618(3) 0.0167(10) Uani 1 1 d . U . . .
C40 C 0.8911(3) -0.1014(2) 0.6902(3) 0.0172(10) Uani 1 1 d . U . . .
C41 C 0.9095(3) -0.1377(2) 0.7570(3) 0.0192(11) Uani 1 1 d . U . . .
C42 C 0.9860(3) -0.1561(2) 0.7934(3) 0.0210(11) Uani 1 1 d . U . . .
H42 H 0.998257 -0.180380 0.838320 0.025 Uiso 1 1 calc R . . . .
C43 C 1.0464(3) -0.1416(2) 0.7687(3) 0.0192(11) Uani 1 1 d . U . . .
C44 C 1.0262(3) -0.1083(2) 0.7009(3) 0.0193(11) Uani 1 1 d . U . . .
H44 H 1.065315 -0.098900 0.681089 0.023 Uiso 1 1 calc R . . . .
C45 C 1.1306(3) -0.1628(3) 0.8092(3) 0.0315(13) Uani 1 1 d . U . . .
C46 C 1.1434(4) -0.1960(5) 0.8812(5) 0.079(3) Uani 1 1 d . U . . .
H46A H 1.129671 -0.169001 0.916075 0.118 Uiso 1 1 calc GR . . . .
H46B H 1.198413 -0.207823 0.904763 0.118 Uiso 1 1 calc GR . . . .
H46C H 1.110792 -0.233041 0.870657 0.118 Uiso 1 1 calc GR . . . .
C47 C 1.1504(4) -0.2102(3) 0.7558(4) 0.0534(19) Uani 1 1 d . U . . .
H47A H 1.115497 -0.245898 0.746846 0.080 Uiso 1 1 calc GR . . . .
H47B H 1.204547 -0.223965 0.780334 0.080 Uiso 1 1 calc GR . . . .
H47C H 1.143503 -0.190427 0.707023 0.080 Uiso 1 1 calc GR . . . .
C48 C 1.1871(4) -0.1107(4) 0.8203(4) 0.057(2) Uani 1 1 d . U . . .
H48A H 1.179691 -0.091969 0.770754 0.085 Uiso 1 1 calc GR . . . .
H48B H 1.240478 -0.126444 0.843401 0.085 Uiso 1 1 calc GR . . . .
H48C H 1.178075 -0.079639 0.853880 0.085 Uiso 1 1 calc GR . . . .
C49 C 0.8448(3) -0.1588(2) 0.7848(3) 0.0240(12) Uani 1 1 d . U . . .
C50 C 0.8782(3) -0.1956(3) 0.8600(3) 0.0274(13) Uani 1 1 d . U . . .
H50A H 0.903523 -0.233111 0.851671 0.041 Uiso 1 1 calc GR . . . .
H50B H 0.835813 -0.206748 0.877201 0.041 Uiso 1 1 calc GR . . . .
H50C H 0.916426 -0.170131 0.899059 0.041 Uiso 1 1 calc GR . . . .
C51 C 0.7883(3) -0.2007(3) 0.7243(3) 0.0282(13) Uani 1 1 d . U . . .
H51A H 0.765769 -0.177956 0.676197 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.746605 -0.214033 0.741301 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.816413 -0.236884 0.716630 0.042 Uiso 1 1 calc GR . . . .
C52 C 0.7986(3) -0.1044(3) 0.7997(3) 0.0292(13) Uani 1 1 d . U . . .
H52A H 0.834366 -0.076705 0.837607 0.044 Uiso 1 1 calc GR . . . .
H52B H 0.759469 -0.120129 0.818853 0.044 Uiso 1 1 calc GR . . . .
H52C H 0.772622 -0.081815 0.751997 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.3324(19) -0.080(2) 0.0344(10) 0.066(3) Uani 0.237(11) 1 d D U P A 1
H23A H 0.356653 -0.048213 0.013072 0.100 Uiso 0.237(11) 1 calc GR . P A 1
H23B H 0.276387 -0.081464 0.004383 0.100 Uiso 0.237(11) 1 calc GR . P A 1
H23C H 0.355930 -0.120026 0.032556 0.100 Uiso 0.237(11) 1 calc GR . P A 1
C24 C 0.298(2) -0.014(2) 0.135(4) 0.092(13) Uani 0.237(11) 1 d D U P A 1
H24A H 0.311572 -0.012595 0.190288 0.138 Uiso 0.237(11) 1 calc GR . P A 1
H24B H 0.242453 -0.023124 0.109681 0.138 Uiso 0.237(11) 1 calc GR . P A 1
H24C H 0.309717 0.025924 0.117196 0.138 Uiso 0.237(11) 1 calc GR . P A 1
C25 C 0.3159(19) -0.1222(13) 0.142(2) 0.071(3) Uani 0.237(11) 1 d D U P A 1
H25A H 0.360372 -0.148055 0.171861 0.107 Uiso 0.237(11) 1 calc GR . P A 1
H25B H 0.281739 -0.145184 0.097992 0.107 Uiso 0.237(11) 1 calc GR . P A 1
H25C H 0.286726 -0.110606 0.174678 0.107 Uiso 0.237(11) 1 calc GR . P A 1
C23A C 0.3326(5) -0.0280(7) 0.0430(5) 0.066(3) Uani 0.763(11) 1 d D U P A 2
H23D H 0.337970 0.016303 0.054446 0.100 Uiso 0.763(11) 1 calc GR . P A 2
H23E H 0.280248 -0.036418 0.005851 0.100 Uiso 0.763(11) 1 calc GR . P A 2
H23F H 0.371501 -0.040571 0.021791 0.100 Uiso 0.763(11) 1 calc GR . P A 2
C24A C 0.2872(6) -0.0436(6) 0.1487(7) 0.048(3) Uani 0.763(11) 1 d D U P A 2
H24D H 0.292524 -0.068945 0.193406 0.072 Uiso 0.763(11) 1 calc GR . P A 2
H24E H 0.234555 -0.048380 0.110352 0.072 Uiso 0.763(11) 1 calc GR . P A 2
H24F H 0.296320 -0.000218 0.163919 0.072 Uiso 0.763(11) 1 calc GR . P A 2
C25A C 0.3322(6) -0.1327(4) 0.0961(8) 0.071(3) Uani 0.763(11) 1 d D U P A 2
H25D H 0.375408 -0.148578 0.082945 0.107 Uiso 0.763(11) 1 calc GR . P A 2
H25E H 0.283140 -0.138036 0.052503 0.107 Uiso 0.763(11) 1 calc GR . P A 2
H25F H 0.329712 -0.155336 0.140105 0.107 Uiso 0.763(11) 1 calc GR . P A 2
C53 C 0.9127(4) -0.2488(3) 0.5896(4) 0.0454(17) Uani 1 1 d . U . . .
H53A H 0.927637 -0.235197 0.642681 0.068 Uiso 1 1 calc GR . . . .
H53B H 0.885393 -0.288397 0.582875 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.878303 -0.217973 0.555626 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.9853(3) -0.2562(3) 0.5705(3) 0.0311(13) Uani 1 1 d . U . . .
C55 C 1.0215(4) -0.3130(3) 0.5777(3) 0.0344(14) Uani 1 1 d . U . . .
H55 H 0.998275 -0.348182 0.590676 0.041 Uiso 1 1 calc R . . . .
C56 C 1.0909(4) -0.3191(3) 0.5664(3) 0.0403(15) Uani 1 1 d . U . . .
H56 H 1.115647 -0.358254 0.572190 0.048 Uiso 1 1 calc R . . . .
C57 C 1.1239(4) -0.2688(3) 0.5468(3) 0.0375(14) Uani 1 1 d . U . . .
H57 H 1.172110 -0.272835 0.539819 0.045 Uiso 1 1 calc R . . . .
C58 C 1.0880(3) -0.2126(3) 0.5371(3) 0.0368(14) Uani 1 1 d . U . . .
H58 H 1.110654 -0.177903 0.522491 0.044 Uiso 1 1 calc R . . . .
C59 C 1.0186(3) -0.2065(3) 0.5486(3) 0.0323(13) Uani 1 1 d . U . . .
H59 H 0.993510 -0.167436 0.541266 0.039 Uiso 1 1 calc R . . . .
C60 C 0.9299(6) -0.0168(6) 1.0304(7) 0.076(5) Uani 0.5 1 d . U P B -1
H60A H 0.884356 0.009452 1.005337 0.114 Uiso 0.5 1 calc GR . P B -1
H60B H 0.949220 -0.009739 1.085585 0.114 Uiso 0.5 1 calc GR . P B -1
H60C H 0.915067 -0.060212 1.019671 0.114 Uiso 0.5 1 calc GR . P B -1
C61 C 0.9930(4) -0.0012(4) 1.0004(5) 0.060(3) Uani 0.5 1 d G U P B -1
C62 C 1.0055(5) -0.0382(3) 0.9449(5) 0.062(4) Uani 0.5 1 d G U P B -1
H62 H 0.972889 -0.072881 0.925011 0.074 Uiso 0.5 1 calc R . P B -1
C63 C 1.0651(6) -0.0247(5) 0.9183(5) 0.077(5) Uani 0.5 1 d G U P B -1
H63 H 1.072753 -0.050294 0.880735 0.092 Uiso 0.5 1 calc R . P B -1
C64 C 1.1134(5) 0.0262(5) 0.9468(5) 0.063(4) Uani 0.5 1 d G U P B -1
H64 H 1.153991 0.035432 0.928844 0.075 Uiso 0.5 1 calc R . P B -1
C65 C 1.1015(5) 0.0635(4) 1.0019(5) 0.065(4) Uani 0.5 1 d G U P B -1
H65 H 1.134065 0.098325 1.021540 0.078 Uiso 0.5 1 calc R . P B -1
C66 C 1.0418(5) 0.0499(4) 1.0283(5) 0.044(3) Uani 0.5 1 d G U P B -1
H66 H 1.034160 0.075582 1.065787 0.053 Uiso 0.5 1 calc R . P B -1
C67 C 0.5354(4) -0.1915(3) 0.3254(4) 0.0534(18) Uani 1 1 d . U . C -1
H67A H 0.504429 -0.173892 0.275535 0.080 Uiso 1 1 calc GR . . C -1
H67B H 0.565362 -0.226752 0.318410 0.080 Uiso 1 1 calc GR . . C -1
H67C H 0.571146 -0.160142 0.356756 0.080 Uiso 1 1 calc GR . . C -1
C68 C 0.4817(4) -0.2127(4) 0.3647(4) 0.0463(16) Uani 1 1 d . U . C -1
C69 C 0.4256(4) -0.1758(4) 0.3694(4) 0.0580(19) Uani 1 1 d . U . C -1
H69 H 0.419616 -0.135451 0.348211 0.070 Uiso 1 1 calc R . . C -1
C70 C 0.3760(4) -0.1957(4) 0.4050(4) 0.0525(18) Uani 1 1 d . U . C -1
H70 H 0.337441 -0.168003 0.408084 0.063 Uiso 1 1 calc R . . C -1
C71 C 0.3799(4) -0.2537(4) 0.4359(4) 0.0583(19) Uani 1 1 d . U . C -1
H71 H 0.344104 -0.266216 0.458729 0.070 Uiso 1 1 calc R . . C -1
C72 C 0.4400(4) -0.2948(4) 0.4326(3) 0.0505(18) Uani 1 1 d . U . C -1
H72 H 0.445934 -0.335237 0.453375 0.061 Uiso 1 1 calc R . . C -1
C73 C 0.4885(3) -0.2724(3) 0.3978(3) 0.0375(14) Uani 1 1 d . U . C -1
H73 H 0.529007 -0.298564 0.395807 0.045 Uiso 1 1 calc R . . C -1


_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 Cl1 2.4250(12) . ?
In1 Cl3 2.6202(13) . ?
In1 O1 2.063(4) . ?
In1 O3 2.191(3) . ?
In1 N1 2.318(5) . ?
In1 N2 2.262(4) . ?
In2 Cl2 2.4163(12) . ?
In2 Cl3 2.6296(13) . ?
In2 O2 2.063(3) . ?
In2 O3 2.186(3) . ?
In2 N3 2.335(4) . ?
In2 N4 2.257(4) . ?
Br1 C4 1.906(6) . ?
O1 C17 1.348(6) . ?
O2 C40 1.340(6) . ?
O3 C1 1.355(6) . ?
N1 C7 1.474(7) . ?
N1 C8 1.493(7) . ?
N1 C9 1.507(6) . ?
N2 H2 1.0000 . ?
N2 C14 1.481(7) . ?
N2 C15 1.494(7) . ?
N3 C30 1.482(7) . ?
N3 C31 1.475(6) . ?
N3 C32 1.495(6) . ?
N4 H4 1.0000 . ?
N4 C33 1.473(6) . ?
N4 C38 1.497(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.394(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.516(8) . ?
C9 C14 1.520(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.506(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(7) . ?
C16 C17 1.405(7) . ?
C16 C21 1.390(7) . ?
C17 C18 1.413(7) . ?
C18 C19 1.392(7) . ?
C18 C26 1.542(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(7) . ?
C20 C21 1.379(7) . ?
C20 C22 1.549(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.506(15) . ?
C22 C24 1.511(16) . ?
C22 C25 1.531(15) . ?
C22 C23A 1.520(9) . ?
C22 C24A 1.487(9) . ?
C22 C25A 1.534(10) . ?
C26 C27 1.538(8) . ?
C26 C28 1.537(8) . ?
C26 C29 1.539(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.524(7) . ?
C32 C37 1.523(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.522(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.511(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.509(7) . ?
C39 C40 1.414(7) . ?
C39 C44 1.382(7) . ?
C40 C41 1.416(7) . ?
C41 C42 1.383(7) . ?
C41 C49 1.540(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(7) . ?
C43 C44 1.393(7) . ?
C43 C45 1.529(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.476(9) . ?
C45 C47 1.572(9) . ?
C45 C48 1.499(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.543(7) . ?
C49 C51 1.528(8) . ?
C49 C52 1.539(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.518(8) . ?
C54 C55 1.382(8) . ?
C54 C59 1.377(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(8) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.5072 . ?
C61 C62 1.4025 . ?
C61 C66 1.4019 . ?
C62 H62 0.9500 . ?
C62 C63 1.3959 . ?
C63 H63 0.9500 . ?
C63 C64 1.3968 . ?
C64 H64 0.9500 . ?
C64 C65 1.3960 . ?
C65 H65 0.9500 . ?
C65 C66 1.3969 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.511(10) . ?
C68 C69 1.338(9) . ?
C68 C73 1.422(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.443(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(9) . ?
C73 H73 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
Cl1 In1 Cl3 88.98(4) . . ?
O1 In1 Cl1 94.85(10) . . ?
O1 In1 Cl3 170.70(11) . . ?
O1 In1 O3 93.30(13) . . ?
O1 In1 N1 102.45(15) . . ?
O1 In1 N2 89.55(14) . . ?
O3 In1 Cl1 95.28(9) . . ?
O3 In1 Cl3 77.89(9) . . ?
O3 In1 N1 158.24(14) . . ?
O3 In1 N2 87.83(13) . . ?
N1 In1 Cl1 98.21(11) . . ?
N1 In1 Cl3 85.33(12) . . ?
N2 In1 Cl1 174.45(11) . . ?
N2 In1 Cl3 87.18(11) . . ?
N2 In1 N1 77.49(15) . . ?
Cl2 In2 Cl3 89.77(4) . . ?
O2 In2 Cl2 96.99(9) . . ?
O2 In2 Cl3 168.61(10) . . ?
O2 In2 O3 92.55(13) . . ?
O2 In2 N3 102.27(14) . . ?
O2 In2 N4 88.99(13) . . ?
O3 In2 Cl2 94.08(9) . . ?
O3 In2 Cl3 77.78(10) . . ?
O3 In2 N3 159.24(13) . . ?
O3 In2 N4 88.76(13) . . ?
N3 In2 Cl2 98.39(10) . . ?
N3 In2 Cl3 85.70(10) . . ?
N4 In2 Cl2 173.26(10) . . ?
N4 In2 Cl3 84.85(10) . . ?
N4 In2 N3 77.19(14) . . ?
In1 Cl3 In2 89.30(4) . . ?
C17 O1 In1 127.2(3) . . ?
C40 O2 In2 125.8(3) . . ?
In2 O3 In1 114.89(15) . . ?
C1 O3 In1 123.7(3) . . ?
C1 O3 In2 121.3(3) . . ?
C7 N1 In1 111.6(3) . . ?
C7 N1 C8 108.9(5) . . ?
C7 N1 C9 109.5(4) . . ?
C8 N1 In1 107.5(3) . . ?
C8 N1 C9 112.5(4) . . ?
C9 N1 In1 106.8(3) . . ?
In1 N2 H2 107.8 . . ?
C14 N2 In1 112.9(3) . . ?
C14 N2 H2 107.8 . . ?
C14 N2 C15 112.4(4) . . ?
C15 N2 In1 108.0(3) . . ?
C15 N2 H2 107.8 . . ?
C30 N3 In2 110.9(3) . . ?
C30 N3 C32 109.5(4) . . ?
C31 N3 In2 108.2(3) . . ?
C31 N3 C30 108.5(4) . . ?
C31 N3 C32 113.4(4) . . ?
C32 N3 In2 106.3(3) . . ?
In2 N4 H4 107.0 . . ?
C33 N4 In2 113.6(3) . . ?
C33 N4 H4 107.0 . . ?
C33 N4 C38 113.5(4) . . ?
C38 N4 In2 108.5(3) . . ?
C38 N4 H4 107.0 . . ?
O3 C1 C2 120.8(4) . . ?
O3 C1 C6 120.9(4) . . ?
C6 C1 C2 118.3(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Br1 120.1(4) . . ?
C3 C4 C5 120.9(5) . . ?
C5 C4 Br1 118.9(4) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(5) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 106.4 . . ?
N1 C9 C10 115.5(5) . . ?
N1 C9 C14 111.7(5) . . ?
C10 C9 H9 106.4 . . ?
C10 C9 C14 109.8(5) . . ?
C14 C9 H9 106.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.1(5) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.5(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.7(5) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.0(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C14 C9 111.9(4) . . ?
N2 C14 C13 111.3(5) . . ?
N2 C14 H14 107.5 . . ?
C9 C14 C13 111.0(5) . . ?
C9 C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
N2 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
N2 C15 C16 114.1(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C17 C16 C15 121.1(5) . . ?
C21 C16 C15 118.9(4) . . ?
C21 C16 C17 119.8(5) . . ?
O1 C17 C16 120.6(5) . . ?
O1 C17 C18 119.8(4) . . ?
C16 C17 C18 119.6(5) . . ?
C17 C18 C26 121.3(5) . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 C26 121.5(5) . . ?
C18 C19 H19 117.8 . . ?
C20 C19 C18 124.3(5) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C22 120.2(5) . . ?
C21 C20 C19 116.8(5) . . ?
C21 C20 C22 123.0(5) . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.1(5) . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C20 117.0(13) . . ?
C23 C22 C24 121(3) . . ?
C23 C22 C25 102(2) . . ?
C24 C22 C20 107(2) . . ?
C24 C22 C25 102(3) . . ?
C25 C22 C20 105.7(13) . . ?
C23A C22 C20 109.3(5) . . ?
C23A C22 C25A 108.7(8) . . ?
C24A C22 C20 113.3(7) . . ?
C24A C22 C23A 109.2(8) . . ?
C24A C22 C25A 108.4(7) . . ?
C25A C22 C20 107.9(6) . . ?
C27 C26 C18 110.6(5) . . ?
C27 C26 C29 107.6(5) . . ?
C28 C26 C18 109.5(5) . . ?
C28 C26 C27 109.9(5) . . ?
C28 C26 C29 107.4(5) . . ?
C29 C26 C18 111.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32 106.7 . . ?
N3 C32 C33 112.2(4) . . ?
N3 C32 C37 115.1(4) . . ?
C33 C32 H32 106.7 . . ?
C37 C32 H32 106.7 . . ?
C37 C32 C33 108.8(4) . . ?
N4 C33 C32 112.3(4) . . ?
N4 C33 H33 107.3 . . ?
N4 C33 C34 111.7(4) . . ?
C32 C33 H33 107.3 . . ?
C34 C33 C32 110.7(4) . . ?
C34 C33 H33 107.3 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 111.9(5) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.4(4) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.1(5) . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C36 C37 C32 110.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N4 C38 H38A 109.1 . . ?
N4 C38 H38B 109.1 . . ?
N4 C38 C39 112.3(4) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C40 C39 C38 120.2(4) . . ?
C44 C39 C38 119.1(4) . . ?
C44 C39 C40 120.6(5) . . ?
O2 C40 C39 120.6(4) . . ?
O2 C40 C41 120.7(4) . . ?
C39 C40 C41 118.6(4) . . ?
C40 C41 C49 120.4(4) . . ?
C42 C41 C40 117.9(4) . . ?
C42 C41 C49 121.5(5) . . ?
C41 C42 H42 117.8 . . ?
C41 C42 C43 124.4(5) . . ?
C43 C42 H42 117.8 . . ?
C42 C43 C44 116.5(5) . . ?
C42 C43 C45 123.8(5) . . ?
C44 C43 C45 119.5(4) . . ?
C39 C44 C43 121.7(5) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C43 C45 C47 108.1(5) . . ?
C46 C45 C43 113.2(5) . . ?
C46 C45 C47 105.9(6) . . ?
C46 C45 C48 111.7(6) . . ?
C48 C45 C43 111.7(5) . . ?
C48 C45 C47 105.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C50 111.6(4) . . ?
C51 C49 C41 108.9(4) . . ?
C51 C49 C50 108.2(4) . . ?
C51 C49 C52 108.6(4) . . ?
C52 C49 C41 112.6(4) . . ?
C52 C49 C50 106.8(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25A H25D 109.5 . . ?
C22 C25A H25E 109.5 . . ?
C22 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C54 C53 120.5(6) . . ?
C59 C54 C53 121.2(6) . . ?
C59 C54 C55 118.3(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(6) . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 120.8(6) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C62 C61 C60 120.9 . . ?
C66 C61 C60 121.0 . . ?
C66 C61 C62 118.1 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.1 . . ?
C65 C66 H66 119.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C69 C68 C67 120.9(7) . . ?
C69 C68 C73 117.5(7) . . ?
C73 C68 C67 121.6(6) . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.6(8) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 118.3 . . ?
C71 C70 C69 123.4(7) . . ?
C71 C70 H70 118.3 . . ?
C70 C71 H71 121.1 . . ?
C70 C71 C72 117.8(7) . . ?
C72 C71 H71 121.1 . . ?
C71 C72 H72 121.7 . . ?
C73 C72 C71 116.6(8) . . ?
C73 C72 H72 121.7 . . ?
C68 C73 H73 117.9 . . ?
C72 C73 C68 124.1(6) . . ?
C72 C73 H73 117.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C17 C16 -34.6(7) . . . . ?
In1 O1 C17 C18 147.1(4) . . . . ?
In1 O3 C1 C2 50.1(6) . . . . ?
In1 O3 C1 C6 -129.4(4) . . . . ?
In1 N1 C9 C10 -170.5(4) . . . . ?
In1 N1 C9 C14 -44.1(5) . . . . ?
In1 N2 C14 C9 -26.7(5) . . . . ?
In1 N2 C14 C13 -151.6(4) . . . . ?
In1 N2 C15 C16 -64.7(5) . . . . ?
In2 O2 C40 C39 -40.6(6) . . . . ?
In2 O2 C40 C41 140.5(4) . . . . ?
In2 O3 C1 C2 -125.5(4) . . . . ?
In2 O3 C1 C6 55.0(5) . . . . ?
In2 N3 C32 C33 -44.2(5) . . . . ?
In2 N3 C32 C37 -169.4(4) . . . . ?
In2 N4 C33 C32 -23.7(5) . . . . ?
In2 N4 C33 C34 -148.8(3) . . . . ?
In2 N4 C38 C39 -66.0(4) . . . . ?
Br1 C4 C5 C6 179.3(4) . . . . ?
O1 C17 C18 C19 -177.3(5) . . . . ?
O1 C17 C18 C26 4.5(8) . . . . ?
O2 C40 C41 C42 -177.7(5) . . . . ?
O2 C40 C41 C49 6.0(7) . . . . ?
O3 C1 C2 C3 179.9(5) . . . . ?
O3 C1 C6 C5 -179.3(5) . . . . ?
N1 C9 C10 C11 -174.7(5) . . . . ?
N1 C9 C14 N2 48.6(6) . . . . ?
N1 C9 C14 C13 173.6(4) . . . . ?
N2 C15 C16 C17 65.3(7) . . . . ?
N2 C15 C16 C21 -119.6(5) . . . . ?
N3 C32 C33 N4 47.0(6) . . . . ?
N3 C32 C33 C34 172.5(4) . . . . ?
N3 C32 C37 C36 -173.2(4) . . . . ?
N4 C33 C34 C35 -177.8(4) . . . . ?
N4 C38 C39 C40 65.1(6) . . . . ?
N4 C38 C39 C44 -117.3(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
C2 C3 C4 Br1 -178.7(4) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
C7 N1 C9 C10 68.5(6) . . . . ?
C7 N1 C9 C14 -165.1(4) . . . . ?
C8 N1 C9 C10 -52.8(7) . . . . ?
C8 N1 C9 C14 73.6(6) . . . . ?
C9 C10 C11 C12 -57.4(7) . . . . ?
C10 C9 C14 N2 178.0(4) . . . . ?
C10 C9 C14 C13 -57.0(6) . . . . ?
C10 C11 C12 C13 55.6(7) . . . . ?
C11 C12 C13 C14 -54.9(7) . . . . ?
C12 C13 C14 N2 -179.1(5) . . . . ?
C12 C13 C14 C9 55.5(6) . . . . ?
C14 N2 C15 C16 60.5(5) . . . . ?
C14 C9 C10 C11 58.0(7) . . . . ?
C15 N2 C14 C9 -149.2(4) . . . . ?
C15 N2 C14 C13 85.9(5) . . . . ?
C15 C16 C17 O1 -8.4(8) . . . . ?
C15 C16 C17 C18 169.9(5) . . . . ?
C15 C16 C21 C20 -172.9(5) . . . . ?
C16 C17 C18 C19 4.4(8) . . . . ?
C16 C17 C18 C26 -173.8(5) . . . . ?
C17 C16 C21 C20 2.3(9) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
C17 C18 C26 C27 -62.2(7) . . . . ?
C17 C18 C26 C28 59.1(7) . . . . ?
C17 C18 C26 C29 178.0(5) . . . . ?
C18 C19 C20 C21 -2.0(9) . . . . ?
C18 C19 C20 C22 179.6(6) . . . . ?
C19 C18 C26 C27 119.7(6) . . . . ?
C19 C18 C26 C28 -119.0(6) . . . . ?
C19 C18 C26 C29 -0.1(8) . . . . ?
C19 C20 C21 C16 1.2(9) . . . . ?
C19 C20 C22 C23 -5(2) . . . . ?
C19 C20 C22 C24 -145(3) . . . . ?
C19 C20 C22 C25 106.9(19) . . . . ?
C19 C20 C22 C23A -53.0(9) . . . . ?
C19 C20 C22 C24A -175.0(7) . . . . ?
C19 C20 C22 C25A 65.0(9) . . . . ?
C21 C16 C17 O1 176.5(5) . . . . ?
C21 C16 C17 C18 -5.2(8) . . . . ?
C21 C20 C22 C23 176(2) . . . . ?
C21 C20 C22 C24 37(3) . . . . ?
C21 C20 C22 C25 -71.5(19) . . . . ?
C21 C20 C22 C23A 128.7(8) . . . . ?
C21 C20 C22 C24A 6.6(10) . . . . ?
C21 C20 C22 C25A -113.3(8) . . . . ?
C22 C20 C21 C16 179.6(5) . . . . ?
C26 C18 C19 C20 177.3(6) . . . . ?
C30 N3 C32 C33 -164.1(4) . . . . ?
C30 N3 C32 C37 70.7(6) . . . . ?
C31 N3 C32 C33 74.6(5) . . . . ?
C31 N3 C32 C37 -50.6(6) . . . . ?
C32 C33 C34 C35 56.3(6) . . . . ?
C33 N4 C38 C39 61.2(5) . . . . ?
C33 C32 C37 C36 59.8(6) . . . . ?
C33 C34 C35 C36 -53.2(7) . . . . ?
C34 C35 C36 C37 53.8(7) . . . . ?
C35 C36 C37 C32 -57.7(6) . . . . ?
C37 C32 C33 N4 175.6(4) . . . . ?
C37 C32 C33 C34 -58.9(6) . . . . ?
C38 N4 C33 C32 -148.3(4) . . . . ?
C38 N4 C33 C34 86.7(5) . . . . ?
C38 C39 C40 O2 -5.0(7) . . . . ?
C38 C39 C40 C41 173.9(5) . . . . ?
C38 C39 C44 C43 -177.0(5) . . . . ?
C39 C40 C41 C42 3.3(7) . . . . ?
C39 C40 C41 C49 -173.0(5) . . . . ?
C40 C39 C44 C43 0.7(8) . . . . ?
C40 C41 C42 C43 -0.1(8) . . . . ?
C40 C41 C49 C50 -177.8(5) . . . . ?
C40 C41 C49 C51 62.8(6) . . . . ?
C40 C41 C49 C52 -57.7(7) . . . . ?
C41 C42 C43 C44 -2.8(8) . . . . ?
C41 C42 C43 C45 -179.4(5) . . . . ?
C42 C41 C49 C50 6.0(7) . . . . ?
C42 C41 C49 C51 -113.4(5) . . . . ?
C42 C41 C49 C52 126.1(5) . . . . ?
C42 C43 C44 C39 2.5(8) . . . . ?
C42 C43 C45 C46 -5.1(9) . . . . ?
C42 C43 C45 C47 112.0(6) . . . . ?
C42 C43 C45 C48 -132.3(6) . . . . ?
C44 C39 C40 O2 177.4(5) . . . . ?
C44 C39 C40 C41 -3.7(7) . . . . ?
C44 C43 C45 C46 178.4(6) . . . . ?
C44 C43 C45 C47 -64.6(7) . . . . ?
C44 C43 C45 C48 51.2(7) . . . . ?
C45 C43 C44 C39 179.3(5) . . . . ?
C49 C41 C42 C43 176.2(5) . . . . ?
C53 C54 C55 C56 -174.8(6) . . . . ?
C53 C54 C59 C58 174.9(6) . . . . ?
C54 C55 C56 C57 -0.9(9) . . . . ?
C55 C54 C59 C58 -2.5(8) . . . . ?
C55 C56 C57 C58 -1.1(9) . . . . ?
C56 C57 C58 C59 1.2(9) . . . . ?
C57 C58 C59 C54 0.7(9) . . . . ?
C59 C54 C55 C56 2.6(8) . . . . ?
C60 C61 C62 C63 -178.5 . . . . ?
C60 C61 C66 C65 178.5 . . . . ?
C61 C62 C63 C64 -0.1 . . . . ?
C62 C61 C66 C65 -0.3 . . . . ?
C62 C63 C64 C65 -0.1 . . . . ?
C63 C64 C65 C66 0.1 . . . . ?
C64 C65 C66 C61 0.1 . . . . ?
C66 C61 C62 C63 0.3 . . . . ?
C67 C68 C69 C70 179.4(6) . . . . ?
C67 C68 C73 C72 -178.3(6) . . . . ?
C68 C69 C70 C71 -1.1(11) . . . . ?
C69 C68 C73 C72 1.5(9) . . . . ?
C69 C70 C71 C72 1.6(10) . . . . ?
C70 C71 C72 C73 -0.5(9) . . . . ?
C71 C72 C73 C68 -1.0(9) . . . . ?
C73 C68 C69 C70 -0.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm184_sq_6
_database_code_depnum_ccdc_archive 'CCDC 1526399'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H86 Cl4 In2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C73 H102 Cl4 In2 N4 O4'
_chemical_formula_weight         1471.02
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5118(4)
_cell_length_b                   24.3030(10)
_cell_length_c                   30.4559(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.687(2)
_cell_angle_gamma                90
_cell_volume                     7764.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.023
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1605 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.8828. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.092
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18959
_reflns_number_total             22663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         22663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+15.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C6(H6), C24(H24), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B),
 C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C34(H34), C36(H36), C48(H48), C49(H49), C51(H51),
 C55(H55), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C41A(H41D,H41E,H41F), C40A(H40D,
 H40E,H40F), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53931(2) 0.65419(2) 0.78190(2) 0.01462(5) Uani 1 1 d . . . . .
In2 In 0.49360(2) 0.73057(2) 0.67592(2) 0.01403(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27522(7) 0.69676(3) 0.66992(2) 0.01930(14) Uani 1 1 d . . . . .
Cl2 Cl 0.58654(7) 0.63539(3) 0.69939(2) 0.01902(14) Uani 1 1 d . . . . .
Cl3 Cl 1.05207(8) 0.83262(5) 0.72695(4) 0.0473(3) Uani 1 1 d . . . . .
Cl4 Cl 0.42975(9) 0.95007(3) 0.83453(3) 0.02998(18) Uani 1 1 d . . . . .
O1 O 0.47866(19) 0.68027(9) 0.84220(7) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.43153(19) 0.81105(8) 0.66246(7) 0.0168(4) Uani 1 1 d . . . . .
O3 O 0.7333(2) 0.65837(9) 0.79698(7) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.51683(19) 0.73578(8) 0.74967(6) 0.0153(4) Uani 1 1 d . . . . .
N1 N 0.5475(2) 0.55896(10) 0.79057(8) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.3376(2) 0.62968(10) 0.76462(8) 0.0170(5) Uani 1 1 d . . . . .
H2 H 0.322911 0.632753 0.731939 0.020 Uiso 1 1 calc R . . . .
N3 N 0.5388(2) 0.70080(11) 0.60481(8) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.6945(2) 0.76012(10) 0.67045(8) 0.0164(5) Uani 1 1 d . . . . .
H4 H 0.751360 0.738999 0.691987 0.020 Uiso 1 1 calc R . . . .
C1 C 0.4292(3) 0.53587(12) 0.76724(10) 0.0205(6) Uani 1 1 d . . . . .
H1 H 0.440476 0.538559 0.734964 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4043(3) 0.47518(13) 0.77739(11) 0.0271(7) Uani 1 1 d . . . . .
H2A H 0.478337 0.452790 0.769737 0.033 Uiso 1 1 calc R . . . .
H2B H 0.393681 0.470724 0.809262 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2842(4) 0.45479(15) 0.75123(13) 0.0350(8) Uani 1 1 d . . . . .
H3A H 0.296659 0.457325 0.719346 0.042 Uiso 1 1 calc R . . . .
H3B H 0.269106 0.415703 0.758427 0.042 Uiso 1 1 calc R . . . .
C4 C 0.1689(4) 0.48883(16) 0.76191(14) 0.0375(9) Uani 1 1 d . . . . .
H4A H 0.152536 0.484142 0.793336 0.045 Uiso 1 1 calc R . . . .
H4B H 0.092884 0.475833 0.744009 0.045 Uiso 1 1 calc R . . . .
C5 C 0.1918(3) 0.54962(14) 0.75234(12) 0.0296(7) Uani 1 1 d . . . . .
H5A H 0.118184 0.571386 0.761274 0.036 Uiso 1 1 calc R . . . .
H5B H 0.198048 0.554656 0.720295 0.036 Uiso 1 1 calc R . . . .
C6 C 0.3136(3) 0.57118(12) 0.77665(10) 0.0188(6) Uani 1 1 d . . . . .
H6 H 0.301917 0.569595 0.808956 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5565(3) 0.54835(13) 0.83880(10) 0.0234(6) Uani 1 1 d . . . . .
H7A H 0.632798 0.566330 0.852240 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.561812 0.508623 0.844121 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.480660 0.563106 0.851788 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.6643(3) 0.53499(13) 0.77205(11) 0.0263(7) Uani 1 1 d . . . . .
H8A H 0.659791 0.540263 0.740090 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.669123 0.495572 0.778754 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.740348 0.553479 0.785236 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.2517(3) 0.67052(13) 0.78465(9) 0.0186(6) Uani 1 1 d . . . . .
H9A H 0.163550 0.665168 0.771940 0.022 Uiso 1 1 calc R . . . .
H9B H 0.278857 0.708158 0.777041 0.022 Uiso 1 1 calc R . . . .
C10 C 0.2531(3) 0.66528(12) 0.83403(9) 0.0167(5) Uani 1 1 d . . . . .
C11 C 0.1371(3) 0.65762(12) 0.85262(10) 0.0181(5) Uani 1 1 d . . . . .
H11 H 0.061625 0.654236 0.833895 0.022 Uiso 1 1 calc R . . . .
C12 C 0.1286(3) 0.65476(12) 0.89810(9) 0.0171(5) Uani 1 1 d . . . . .
C13 C 0.2421(3) 0.65955(12) 0.92401(9) 0.0169(5) Uani 1 1 d . . . . .
H13 H 0.238747 0.656798 0.955032 0.020 Uiso 1 1 calc R . . . .
C14 C 0.3618(3) 0.66827(12) 0.90677(9) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.3667(3) 0.67085(12) 0.86033(9) 0.0163(5) Uani 1 1 d . . . . .
C16 C -0.0026(3) 0.64942(13) 0.91752(10) 0.0199(6) Uani 1 1 d . . . . .
C17 C -0.0752(3) 0.59978(15) 0.89642(12) 0.0302(7) Uani 1 1 d . . . . .
H17A H -0.094699 0.606963 0.865042 0.045 Uiso 1 1 calc GR . . . .
H17B H -0.154701 0.594183 0.910933 0.045 Uiso 1 1 calc GR . . . .
H17C H -0.022138 0.566708 0.899888 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.0087(3) 0.64151(17) 0.96725(11) 0.0314(8) Uani 1 1 d . . . . .
H18A H 0.057955 0.608111 0.974449 0.047 Uiso 1 1 calc GR . . . .
H18B H -0.076604 0.637984 0.978157 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.052072 0.673358 0.981115 0.047 Uiso 1 1 calc GR . . . .
C19 C -0.0790(3) 0.70234(14) 0.90652(12) 0.0273(7) Uani 1 1 d . . . . .
H19A H -0.033361 0.734070 0.919657 0.041 Uiso 1 1 calc GR . . . .
H19B H -0.163246 0.699589 0.918383 0.041 Uiso 1 1 calc GR . . . .
H19C H -0.088959 0.706997 0.874518 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.4811(3) 0.67867(13) 0.93796(9) 0.0189(6) Uani 1 1 d . . . . .
C21 C 0.4543(3) 0.66872(15) 0.98640(10) 0.0248(7) Uani 1 1 d . . . . .
H21A H 0.386931 0.693758 0.994825 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.532072 0.675501 1.005096 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.426734 0.630576 0.990127 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.5221(3) 0.73920(14) 0.93320(11) 0.0278(7) Uani 1 1 d . . . . .
H22A H 0.538865 0.746591 0.902471 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.599619 0.746018 0.952017 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.453793 0.763442 0.942076 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.5917(3) 0.64044(14) 0.92771(10) 0.0218(6) Uani 1 1 d . . . . .
H23A H 0.564913 0.602041 0.930494 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.664875 0.647704 0.948457 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.615746 0.647198 0.897622 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.6829(3) 0.70101(13) 0.60292(10) 0.0226(6) Uani 1 1 d . . . . .
H24 H 0.716539 0.668064 0.619563 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7280(3) 0.69693(15) 0.55610(11) 0.0277(7) Uani 1 1 d . . . . .
H25A H 0.697826 0.729415 0.538802 0.033 Uiso 1 1 calc R . . . .
H25B H 0.691301 0.663609 0.541507 0.033 Uiso 1 1 calc R . . . .
C26 C 0.8749(4) 0.69408(17) 0.55739(13) 0.0367(9) Uani 1 1 d . . . . .
H26A H 0.904700 0.660397 0.573172 0.044 Uiso 1 1 calc R . . . .
H26B H 0.902797 0.692140 0.527002 0.044 Uiso 1 1 calc R . . . .
C27 C 0.9330(4) 0.74407(17) 0.58030(13) 0.0355(8) Uani 1 1 d . . . . .
H27A H 0.912275 0.777171 0.562297 0.043 Uiso 1 1 calc R . . . .
H27B H 1.026943 0.740048 0.582893 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8849(3) 0.75189(15) 0.62574(11) 0.0282(7) Uani 1 1 d . . . . .
H28A H 0.919411 0.722121 0.645243 0.034 Uiso 1 1 calc R . . . .
H28B H 0.917413 0.787310 0.637973 0.034 Uiso 1 1 calc R . . . .
C29 C 0.7409(3) 0.75161(14) 0.62564(10) 0.0228(6) Uani 1 1 d . . . . .
H29 H 0.710547 0.783972 0.607600 0.027 Uiso 1 1 calc R . . . .
C30 C 0.4925(3) 0.64406(13) 0.59483(11) 0.0251(7) Uani 1 1 d . . . . .
H30A H 0.544895 0.617578 0.612206 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.498584 0.636455 0.563431 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.403479 0.640762 0.602262 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.4718(4) 0.73800(13) 0.57352(10) 0.0266(7) Uani 1 1 d . . . . .
H31A H 0.380182 0.736835 0.577719 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.486890 0.726528 0.543446 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.503382 0.775586 0.578401 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.6981(3) 0.81959(12) 0.68388(9) 0.0162(5) Uani 1 1 d . . . . .
H32A H 0.788015 0.831752 0.687904 0.019 Uiso 1 1 calc R . . . .
H32B H 0.659233 0.823543 0.712460 0.019 Uiso 1 1 calc R . . . .
C33 C 0.6284(3) 0.85595(12) 0.65038(9) 0.0165(5) Uani 1 1 d . . . . .
C34 C 0.6984(3) 0.89329(12) 0.62682(10) 0.0176(5) Uani 1 1 d . . . . .
H34 H 0.788119 0.895437 0.632631 0.021 Uiso 1 1 calc R . . . .
C35 C 0.6394(3) 0.92743(11) 0.59500(9) 0.0163(5) Uani 1 1 d . . . . .
C36 C 0.5058(3) 0.92443(11) 0.59003(9) 0.0167(5) Uani 1 1 d . . . . .
H36 H 0.463387 0.948769 0.569547 0.020 Uiso 1 1 calc R . . . .
C37 C 0.4310(3) 0.88849(11) 0.61285(9) 0.0146(5) Uani 1 1 d . . . . .
C38 C 0.4955(3) 0.85045(11) 0.64238(9) 0.0151(5) Uani 1 1 d . . . . .
C39 C 0.7170(3) 0.96498(12) 0.56670(10) 0.0199(6) Uani 1 1 d . . . . .
C43 C 0.2846(3) 0.89066(12) 0.60752(9) 0.0169(5) Uani 1 1 d . . . . .
C44 C 0.2370(3) 0.93618(13) 0.57538(11) 0.0234(6) Uani 1 1 d . . . . .
H44A H 0.270524 0.971806 0.585800 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.143598 0.937154 0.573749 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.266505 0.928551 0.546116 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.2262(3) 0.83608(13) 0.59017(11) 0.0233(6) Uani 1 1 d . . . . .
H45A H 0.260532 0.827021 0.561900 0.035 Uiso 1 1 calc GR . . . .
H45B H 0.133324 0.839869 0.586210 0.035 Uiso 1 1 calc GR . . . .
H45C H 0.247476 0.806641 0.611374 0.035 Uiso 1 1 calc GR . . . .
C46 C 0.2319(3) 0.90336(14) 0.65248(10) 0.0230(6) Uani 1 1 d . . . . .
H46A H 0.264366 0.876127 0.674132 0.034 Uiso 1 1 calc GR . . . .
H46B H 0.138605 0.901825 0.649794 0.034 Uiso 1 1 calc GR . . . .
H46C H 0.259351 0.940223 0.662100 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.8037(3) 0.69871(14) 0.78087(10) 0.0209(6) Uani 1 1 d . . . . .
C48 C 0.8979(3) 0.68604(16) 0.75159(10) 0.0265(7) Uani 1 1 d . . . . .
H48 H 0.908758 0.648968 0.742671 0.032 Uiso 1 1 calc R . . . .
C49 C 0.9749(3) 0.72665(17) 0.73555(11) 0.0328(8) Uani 1 1 d . . . . .
H49 H 1.037661 0.717484 0.715670 0.039 Uiso 1 1 calc R . . . .
C50 C 0.9599(3) 0.78047(17) 0.74863(12) 0.0314(8) Uani 1 1 d . . . . .
C51 C 0.8689(3) 0.79423(15) 0.77762(11) 0.0263(7) Uani 1 1 d . . . . .
H51 H 0.860327 0.831426 0.786562 0.032 Uiso 1 1 calc R . . . .
C52 C 0.7898(3) 0.75410(13) 0.79380(10) 0.0196(6) Uani 1 1 d . . . . .
C53 C 0.6917(3) 0.76946(13) 0.82562(9) 0.0185(6) Uani 1 1 d . . . . .
H53A H 0.734555 0.790592 0.850114 0.022 Uiso 1 1 calc R . . . .
H53B H 0.658131 0.735243 0.838191 0.022 Uiso 1 1 calc R . . . .
C54 C 0.5802(3) 0.80304(12) 0.80627(10) 0.0177(5) Uani 1 1 d . . . . .
C55 C 0.5566(3) 0.85431(12) 0.82473(10) 0.0196(6) Uani 1 1 d . . . . .
H55 H 0.613483 0.867968 0.847684 0.024 Uiso 1 1 calc R . . . .
C56 C 0.4522(3) 0.88571(12) 0.81034(10) 0.0199(6) Uani 1 1 d . . . . .
C57 C 0.3659(3) 0.86657(12) 0.77768(10) 0.0191(6) Uani 1 1 d . . . . .
H57 H 0.293125 0.887729 0.768337 0.023 Uiso 1 1 calc R . . . .
C58 C 0.3881(3) 0.81583(12) 0.75893(9) 0.0172(5) Uani 1 1 d . . . . .
H58 H 0.328494 0.801981 0.736873 0.021 Uiso 1 1 calc R . . . .
C59 C 0.4957(3) 0.78445(12) 0.77156(9) 0.0158(5) Uani 1 1 d . . . . .
C40 C 0.6834(6) 1.0243(2) 0.5711(2) 0.0281(13) Uani 0.607(5) 1 d . . P A 1
H40A H 0.591281 1.028984 0.565335 0.042 Uiso 0.607(5) 1 calc GR . P A 1
H40B H 0.728567 1.045987 0.549916 0.042 Uiso 0.607(5) 1 calc GR . P A 1
H40C H 0.708375 1.036801 0.601033 0.042 Uiso 0.607(5) 1 calc GR . P A 1
C41 C 0.6921(6) 0.9470(2) 0.51722(18) 0.0293(13) Uani 0.607(5) 1 d . . P A 1
H41A H 0.715516 0.908232 0.514060 0.044 Uiso 0.607(5) 1 calc GR . P A 1
H41B H 0.743614 0.969732 0.498591 0.044 Uiso 0.607(5) 1 calc GR . P A 1
H41C H 0.601570 0.951819 0.508211 0.044 Uiso 0.607(5) 1 calc GR . P A 1
C42 C 0.8656(5) 0.9582(3) 0.5757(2) 0.0293(13) Uani 0.607(5) 1 d . . P A 1
H42A H 0.889950 0.968506 0.606168 0.044 Uiso 0.607(5) 1 calc GR . P A 1
H42B H 0.909656 0.982126 0.555646 0.044 Uiso 0.607(5) 1 calc GR . P A 1
H42C H 0.889453 0.919839 0.570761 0.044 Uiso 0.607(5) 1 calc GR . P A 1
C42A C 0.8056(9) 0.9329(4) 0.5434(3) 0.032(2) Uani 0.393(5) 1 d . . P A 2
H42D H 0.867110 0.915341 0.564452 0.048 Uiso 0.393(5) 1 calc GR . P A 2
H42E H 0.850807 0.956956 0.523757 0.048 Uiso 0.393(5) 1 calc GR . P A 2
H42F H 0.759169 0.904575 0.525931 0.048 Uiso 0.393(5) 1 calc GR . P A 2
C41A C 0.6301(8) 1.0011(4) 0.5353(3) 0.029(2) Uani 0.393(5) 1 d . . P A 2
H41D H 0.578900 0.977408 0.515048 0.043 Uiso 0.393(5) 1 calc GR . P A 2
H41E H 0.683047 1.025504 0.518494 0.043 Uiso 0.393(5) 1 calc GR . P A 2
H41F H 0.573554 1.023246 0.552609 0.043 Uiso 0.393(5) 1 calc GR . P A 2
C40A C 0.7884(9) 1.0069(3) 0.5993(3) 0.0270(19) Uani 0.393(5) 1 d . . P A 2
H40D H 0.725642 1.028017 0.614772 0.041 Uiso 0.393(5) 1 calc GR . P A 2
H40E H 0.840015 1.031998 0.582682 0.041 Uiso 0.393(5) 1 calc GR . P A 2
H40F H 0.843768 0.986563 0.620778 0.041 Uiso 0.393(5) 1 calc GR . P A 2
C60 C 0.1148(4) 0.52374(17) 0.62982(13) 0.0368(8) Uani 1 1 d . . . B 2
C61 C 0.0633(4) 0.57515(16) 0.63787(13) 0.0400(9) Uani 1 1 d . . . B 2
H61 H 0.110611 0.607417 0.632201 0.048 Uiso 1 1 calc R . . B 2
C62 C -0.0568(5) 0.57975(19) 0.65417(14) 0.0468(11) Uani 1 1 d . . . B 2
H62 H -0.090082 0.615193 0.659858 0.056 Uiso 1 1 calc R . . B 2
C63 C -0.1277(5) 0.5341(2) 0.66214(15) 0.0544(12) Uani 1 1 d . . . B 2
H63 H -0.210065 0.537630 0.673006 0.065 Uiso 1 1 calc R . . B 2
C64 C -0.0785(5) 0.4832(2) 0.65424(17) 0.0580(13) Uani 1 1 d . . . B 2
H64 H -0.126912 0.451234 0.659674 0.070 Uiso 1 1 calc R . . B 2
C65 C 0.0415(5) 0.47798(18) 0.63840(17) 0.0507(11) Uani 1 1 d . . . B 2
H65 H 0.074284 0.442288 0.633303 0.061 Uiso 1 1 calc R . . B 2
C66 C 0.2451(5) 0.5184(2) 0.61243(18) 0.0567(12) Uani 1 1 d . . . B 2
H66A H 0.298560 0.549305 0.623097 0.085 Uiso 1 1 calc GR . . B 2
H66B H 0.237410 0.518842 0.580187 0.085 Uiso 1 1 calc GR . . B 2
H66C H 0.284139 0.483751 0.622672 0.085 Uiso 1 1 calc GR . . B 2
C67 C 0.2111(4) 0.83705(15) 0.92995(13) 0.0315(7) Uani 1 1 d . . . C 2
C68 C 0.2268(4) 0.89011(16) 0.94718(14) 0.0397(9) Uani 1 1 d . . . C 2
H68 H 0.243330 0.919649 0.927924 0.048 Uiso 1 1 calc R . . C 2
C69 C 0.2190(4) 0.90067(16) 0.99147(15) 0.0408(9) Uani 1 1 d . . . C 2
H69 H 0.230401 0.937145 1.002231 0.049 Uiso 1 1 calc R . . C 2
C70 C 0.1947(4) 0.85861(17) 1.02025(14) 0.0376(9) Uani 1 1 d . . . C 2
H70 H 0.188016 0.865873 1.050662 0.045 Uiso 1 1 calc R . . C 2
C71 C 0.1804(3) 0.80562(17) 1.00391(13) 0.0345(8) Uani 1 1 d . . . C 2
H71 H 0.165041 0.776159 1.023376 0.041 Uiso 1 1 calc R . . C 2
C72 C 0.1881(3) 0.79529(15) 0.95977(13) 0.0322(8) Uani 1 1 d . . . C 2
H72 H 0.177437 0.758642 0.949315 0.039 Uiso 1 1 calc R . . C 2
C73 C 0.2178(6) 0.8246(2) 0.88162(16) 0.0587(13) Uani 1 1 d . . . C 2
H73A H 0.176626 0.854273 0.864196 0.088 Uiso 1 1 calc GR . . C 2
H73B H 0.173891 0.789770 0.874667 0.088 Uiso 1 1 calc GR . . C 2
H73C H 0.307213 0.821553 0.874597 0.088 Uiso 1 1 calc GR . . C 2


_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 Cl2 2.6327(7) . ?
In1 O1 2.081(2) . ?
In1 O3 2.063(2) . ?
In1 O4 2.2185(19) . ?
In1 N1 2.330(3) . ?
In1 N2 2.233(3) . ?
In2 Cl1 2.4340(7) . ?
In2 Cl2 2.5933(7) . ?
In2 O2 2.094(2) . ?
In2 O4 2.2470(19) . ?
In2 N3 2.361(2) . ?
In2 N4 2.247(2) . ?
Cl3 C50 1.750(3) . ?
Cl4 C56 1.751(3) . ?
O1 C15 1.351(3) . ?
O2 C38 1.340(3) . ?
O3 C47 1.340(4) . ?
O4 C59 1.383(3) . ?
N1 C1 1.501(4) . ?
N1 C7 1.488(4) . ?
N1 C8 1.502(4) . ?
N2 H2 1.0000 . ?
N2 C6 1.493(4) . ?
N2 C9 1.497(4) . ?
N3 C24 1.520(4) . ?
N3 C30 1.487(4) . ?
N3 C31 1.461(4) . ?
N4 H4 1.0000 . ?
N4 C29 1.493(4) . ?
N4 C32 1.502(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(4) . ?
C1 C6 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.402(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(4) . ?
C12 C13 1.393(4) . ?
C12 C16 1.540(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(4) . ?
C14 C15 1.420(4) . ?
C14 C20 1.544(4) . ?
C16 C17 1.545(5) . ?
C16 C18 1.524(4) . ?
C16 C19 1.542(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.539(4) . ?
C20 C22 1.542(5) . ?
C20 C23 1.536(4) . ?
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 H24 1.0000 . ?
C24 C25 1.535(4) . ?
C24 C29 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.543(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.504(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.409(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 C36 1.404(4) . ?
C35 C39 1.527(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(4) . ?
C37 C38 1.430(4) . ?
C37 C43 1.538(4) . ?
C39 C40 1.492(6) . ?
C39 C41 1.575(6) . ?
C39 C42 1.577(6) . ?
C39 C42A 1.437(9) . ?
C39 C41A 1.551(9) . ?
C39 C40A 1.578(9) . ?
C43 C44 1.539(4) . ?
C43 C45 1.541(4) . ?
C43 C46 1.541(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.409(4) . ?
C47 C52 1.413(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(6) . ?
C50 C51 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 C53 1.506(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.516(4) . ?
C54 C55 1.396(4) . ?
C54 C59 1.411(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(4) . ?
C56 C57 1.383(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(4) . ?
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 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C60 C61 1.390(6) . ?
C60 C65 1.387(6) . ?
C60 C66 1.506(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.368(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.367(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(7) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.398(5) . ?
C67 C72 1.394(5) . ?
C67 C73 1.509(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(5) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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 Cl2 169.24(6) . . ?
O1 In1 O4 95.07(8) . . ?
O1 In1 N1 102.34(8) . . ?
O1 In1 N2 87.08(8) . . ?
O3 In1 Cl2 88.67(6) . . ?
O3 In1 O1 98.22(8) . . ?
O3 In1 O4 97.47(8) . . ?
O3 In1 N1 89.72(9) . . ?
O3 In1 N2 167.29(9) . . ?
O4 In1 Cl2 75.75(5) . . ?
O4 In1 N1 160.03(8) . . ?
O4 In1 N2 93.53(8) . . ?
N1 In1 Cl2 85.87(6) . . ?
N2 In1 Cl2 87.89(6) . . ?
N2 In1 N1 77.83(9) . . ?
Cl1 In2 Cl2 93.23(2) . . ?
O2 In2 Cl1 91.15(6) . . ?
O2 In2 Cl2 173.80(6) . . ?
O2 In2 O4 98.95(7) . . ?
O2 In2 N3 100.67(8) . . ?
O2 In2 N4 88.25(8) . . ?
O4 In2 Cl1 97.78(5) . . ?
O4 In2 Cl2 76.12(5) . . ?
O4 In2 N3 156.78(8) . . ?
N3 In2 Cl1 94.13(6) . . ?
N3 In2 Cl2 83.40(6) . . ?
N4 In2 Cl1 171.39(6) . . ?
N4 In2 Cl2 88.07(6) . . ?
N4 In2 O4 90.80(8) . . ?
N4 In2 N3 77.55(9) . . ?
In2 Cl2 In1 91.00(2) . . ?
C15 O1 In1 129.29(18) . . ?
C38 O2 In2 126.71(18) . . ?
C47 O3 In1 121.04(17) . . ?
In1 O4 In2 113.18(8) . . ?
C59 O4 In1 124.54(16) . . ?
C59 O4 In2 121.30(16) . . ?
C1 N1 In1 107.13(17) . . ?
C1 N1 C8 110.5(2) . . ?
C7 N1 In1 106.46(18) . . ?
C7 N1 C1 113.6(2) . . ?
C7 N1 C8 107.6(2) . . ?
C8 N1 In1 111.58(19) . . ?
In1 N2 H2 107.3 . . ?
C6 N2 In1 111.65(17) . . ?
C6 N2 H2 107.3 . . ?
C6 N2 C9 114.5(2) . . ?
C9 N2 In1 108.36(18) . . ?
C9 N2 H2 107.3 . . ?
C24 N3 In2 107.07(17) . . ?
C30 N3 In2 112.91(18) . . ?
C30 N3 C24 108.0(2) . . ?
C31 N3 In2 106.97(19) . . ?
C31 N3 C24 114.4(3) . . ?
C31 N3 C30 107.6(2) . . ?
In2 N4 H4 108.2 . . ?
C29 N4 In2 112.79(18) . . ?
C29 N4 H4 108.2 . . ?
C29 N4 C32 112.2(2) . . ?
C32 N4 In2 107.14(16) . . ?
C32 N4 H4 108.2 . . ?
N1 C1 H1 107.1 . . ?
N1 C1 C2 114.3(3) . . ?
N1 C1 C6 110.2(2) . . ?
C2 C1 H1 107.1 . . ?
C6 C1 H1 107.1 . . ?
C6 C1 C2 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.8(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.4(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.1(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C1 109.8(2) . . ?
N2 C6 C5 110.9(2) . . ?
N2 C6 H6 108.2 . . ?
C1 C6 H6 108.2 . . ?
C5 C6 C1 111.5(3) . . ?
C5 C6 H6 108.2 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
N2 C9 C10 112.5(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C15 121.2(3) . . ?
C15 C10 C9 120.9(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C16 120.1(3) . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 C16 123.0(3) . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.7(3) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 C20 120.3(2) . . ?
C15 C14 C20 121.7(2) . . ?
O1 C15 C10 121.1(3) . . ?
O1 C15 C14 120.2(3) . . ?
C10 C15 C14 118.7(3) . . ?
C12 C16 C17 109.7(3) . . ?
C12 C16 C19 108.2(2) . . ?
C18 C16 C12 112.2(2) . . ?
C18 C16 C17 108.7(3) . . ?
C18 C16 C19 109.1(3) . . ?
C19 C16 C17 109.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 111.9(2) . . ?
C21 C20 C22 108.0(3) . . ?
C22 C20 C14 108.6(3) . . ?
C23 C20 C14 111.8(2) . . ?
C23 C20 C21 106.7(3) . . ?
C23 C20 C22 109.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24 107.4 . . ?
N3 C24 C25 113.8(3) . . ?
C25 C24 H24 107.4 . . ?
C29 C24 N3 110.9(2) . . ?
C29 C24 H24 107.4 . . ?
C29 C24 C25 109.7(3) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.3(3) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.5(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 111.9(3) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 113.0(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
N4 C29 C24 112.5(3) . . ?
N4 C29 C28 112.5(3) . . ?
N4 C29 H29 106.4 . . ?
C24 C29 H29 106.4 . . ?
C28 C29 C24 112.1(3) . . ?
C28 C29 H29 106.4 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.2 . . ?
N4 C32 H32B 109.2 . . ?
N4 C32 C33 112.2(2) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 C38 121.5(3) . . ?
C38 C33 C32 119.7(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 116.2(3) . . ?
C34 C35 C39 121.3(3) . . ?
C36 C35 C39 122.5(3) . . ?
C35 C36 H36 117.5 . . ?
C37 C36 C35 124.9(3) . . ?
C37 C36 H36 117.5 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C43 121.3(2) . . ?
C38 C37 C43 121.3(2) . . ?
O2 C38 C33 120.6(2) . . ?
O2 C38 C37 121.2(3) . . ?
C33 C38 C37 118.1(3) . . ?
C35 C39 C41 108.2(3) . . ?
C35 C39 C42 113.5(3) . . ?
C35 C39 C41A 111.8(4) . . ?
C35 C39 C40A 106.2(4) . . ?
C40 C39 C35 112.8(3) . . ?
C40 C39 C41 109.2(4) . . ?
C40 C39 C42 108.8(4) . . ?
C41 C39 C42 103.8(4) . . ?
C42A C39 C35 110.0(4) . . ?
C42A C39 C41A 112.1(6) . . ?
C42A C39 C40A 111.4(6) . . ?
C41A C39 C40A 105.1(5) . . ?
C37 C43 C44 112.0(2) . . ?
C37 C43 C45 112.4(2) . . ?
C37 C43 C46 109.1(2) . . ?
C44 C43 C45 107.1(2) . . ?
C44 C43 C46 107.5(2) . . ?
C46 C43 C45 108.6(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 119.9(3) . . ?
O3 C47 C52 121.7(3) . . ?
C48 C47 C52 118.3(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 Cl3 120.1(3) . . ?
C49 C50 C51 120.7(3) . . ?
C51 C50 Cl3 119.2(3) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C53 120.2(3) . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 C53 120.2(3) . . ?
C52 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C52 C53 C54 115.3(2) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C59 117.9(3) . . ?
C59 C54 C53 123.6(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.5(3) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 Cl4 119.0(2) . . ?
C57 C56 Cl4 120.2(2) . . ?
C57 C56 C55 120.8(3) . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.4(3) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.8(3) . . ?
C59 C58 H58 119.1 . . ?
O4 C59 C54 121.5(3) . . ?
O4 C59 C58 119.1(3) . . ?
C58 C59 C54 119.4(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C61 C60 C66 120.8(4) . . ?
C65 C60 C61 117.4(4) . . ?
C65 C60 C66 121.8(4) . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 119.0(5) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(5) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.4(4) . . ?
C64 C65 H65 119.3 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C73 122.7(4) . . ?
C72 C67 C68 116.7(4) . . ?
C72 C67 C73 120.7(4) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.7(4) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.5(4) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.6 . . ?
C69 C70 C71 118.7(4) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 H72 119.1 . . ?
C71 C72 C67 121.8(4) . . ?
C71 C72 H72 119.1 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
In1 O1 C15 C10 -32.1(4) . . . . ?
In1 O1 C15 C14 150.1(2) . . . . ?
In1 O3 C47 C48 -115.2(3) . . . . ?
In1 O3 C47 C52 67.4(3) . . . . ?
In1 O4 C59 C54 56.7(3) . . . . ?
In1 O4 C59 C58 -123.3(2) . . . . ?
In1 N1 C1 C2 -167.9(2) . . . . ?
In1 N1 C1 C6 -42.5(3) . . . . ?
In1 N2 C6 C1 -38.4(3) . . . . ?
In1 N2 C6 C5 -162.1(2) . . . . ?
In1 N2 C9 C10 -71.3(3) . . . . ?
In2 O2 C38 C33 -38.1(4) . . . . ?
In2 O2 C38 C37 142.8(2) . . . . ?
In2 O4 C59 C54 -135.4(2) . . . . ?
In2 O4 C59 C58 44.6(3) . . . . ?
In2 N3 C24 C25 -165.4(2) . . . . ?
In2 N3 C24 C29 -41.2(3) . . . . ?
In2 N4 C29 C24 -31.6(3) . . . . ?
In2 N4 C29 C28 -159.5(2) . . . . ?
In2 N4 C32 C33 -70.7(2) . . . . ?
Cl3 C50 C51 C52 176.9(2) . . . . ?
Cl4 C56 C57 C58 179.1(2) . . . . ?
O3 C47 C48 C49 -177.9(3) . . . . ?
O3 C47 C52 C51 177.2(3) . . . . ?
O3 C47 C52 C53 -1.5(4) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
N1 C1 C6 N2 55.1(3) . . . . ?
N1 C1 C6 C5 178.5(2) . . . . ?
N2 C9 C10 C11 -124.8(3) . . . . ?
N2 C9 C10 C15 58.5(4) . . . . ?
N3 C24 C25 C26 -176.8(3) . . . . ?
N3 C24 C29 N4 49.9(3) . . . . ?
N3 C24 C29 C28 177.9(3) . . . . ?
N4 C32 C33 C34 -112.4(3) . . . . ?
N4 C32 C33 C38 65.5(3) . . . . ?
C1 C2 C3 C4 -58.5(4) . . . . ?
C2 C1 C6 N2 -177.4(2) . . . . ?
C2 C1 C6 C5 -54.1(3) . . . . ?
C2 C3 C4 C5 57.4(4) . . . . ?
C3 C4 C5 C6 -55.3(4) . . . . ?
C4 C5 C6 N2 176.6(3) . . . . ?
C4 C5 C6 C1 53.9(4) . . . . ?
C6 N2 C9 C10 54.1(3) . . . . ?
C6 C1 C2 C3 56.4(4) . . . . ?
C7 N1 C1 C2 -50.6(3) . . . . ?
C7 N1 C1 C6 74.8(3) . . . . ?
C8 N1 C1 C2 70.3(3) . . . . ?
C8 N1 C1 C6 -164.2(2) . . . . ?
C9 N2 C6 C1 -162.0(2) . . . . ?
C9 N2 C6 C5 74.2(3) . . . . ?
C9 C10 C11 C12 -177.2(3) . . . . ?
C9 C10 C15 O1 -1.0(4) . . . . ?
C9 C10 C15 C14 176.9(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C12 C16 176.6(3) . . . . ?
C11 C10 C15 O1 -177.6(3) . . . . ?
C11 C10 C15 C14 0.3(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C11 C12 C16 C17 53.8(4) . . . . ?
C11 C12 C16 C18 174.6(3) . . . . ?
C11 C12 C16 C19 -64.9(4) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C12 C13 C14 C20 174.1(3) . . . . ?
C13 C12 C16 C17 -129.3(3) . . . . ?
C13 C12 C16 C18 -8.4(4) . . . . ?
C13 C12 C16 C19 112.0(3) . . . . ?
C13 C14 C15 O1 178.6(3) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C20 C21 9.2(4) . . . . ?
C13 C14 C20 C22 -109.9(3) . . . . ?
C13 C14 C20 C23 128.8(3) . . . . ?
C15 C10 C11 C12 -0.4(4) . . . . ?
C15 C14 C20 C21 -175.1(3) . . . . ?
C15 C14 C20 C22 65.7(3) . . . . ?
C15 C14 C20 C23 -55.5(4) . . . . ?
C16 C12 C13 C14 -175.5(3) . . . . ?
C20 C14 C15 O1 2.9(4) . . . . ?
C20 C14 C15 C10 -175.0(3) . . . . ?
C24 C25 C26 C27 -58.2(4) . . . . ?
C25 C24 C29 N4 176.4(3) . . . . ?
C25 C24 C29 C28 -55.6(4) . . . . ?
C25 C26 C27 C28 54.4(5) . . . . ?
C26 C27 C28 C29 -52.0(5) . . . . ?
C27 C28 C29 N4 -179.2(3) . . . . ?
C27 C28 C29 C24 52.7(4) . . . . ?
C29 N4 C32 C33 53.7(3) . . . . ?
C29 C24 C25 C26 58.3(4) . . . . ?
C30 N3 C24 C25 72.7(3) . . . . ?
C30 N3 C24 C29 -163.0(3) . . . . ?
C31 N3 C24 C25 -47.1(4) . . . . ?
C31 N3 C24 C29 77.2(3) . . . . ?
C32 N4 C29 C24 -152.8(3) . . . . ?
C32 N4 C29 C28 79.4(3) . . . . ?
C32 C33 C34 C35 179.1(3) . . . . ?
C32 C33 C38 O2 -3.8(4) . . . . ?
C32 C33 C38 C37 175.3(3) . . . . ?
C33 C34 C35 C36 3.7(4) . . . . ?
C33 C34 C35 C39 -175.1(3) . . . . ?
C34 C33 C38 O2 174.0(3) . . . . ?
C34 C33 C38 C37 -6.9(4) . . . . ?
C34 C35 C36 C37 -3.2(4) . . . . ?
C34 C35 C39 C40 -121.3(4) . . . . ?
C34 C35 C39 C41 117.8(4) . . . . ?
C34 C35 C39 C42 3.1(5) . . . . ?
C34 C35 C39 C42A 57.6(6) . . . . ?
C34 C35 C39 C41A -177.1(5) . . . . ?
C34 C35 C39 C40A -63.0(5) . . . . ?
C35 C36 C37 C38 -2.4(4) . . . . ?
C35 C36 C37 C43 175.9(3) . . . . ?
C36 C35 C39 C40 60.0(4) . . . . ?
C36 C35 C39 C41 -61.0(4) . . . . ?
C36 C35 C39 C42 -175.6(3) . . . . ?
C36 C35 C39 C42A -121.1(5) . . . . ?
C36 C35 C39 C41A 4.1(5) . . . . ?
C36 C35 C39 C40A 118.2(5) . . . . ?
C36 C37 C38 O2 -173.6(2) . . . . ?
C36 C37 C38 C33 7.3(4) . . . . ?
C36 C37 C43 C44 -0.4(4) . . . . ?
C36 C37 C43 C45 120.2(3) . . . . ?
C36 C37 C43 C46 -119.3(3) . . . . ?
C38 C33 C34 C35 1.3(4) . . . . ?
C38 C37 C43 C44 177.8(3) . . . . ?
C38 C37 C43 C45 -61.6(3) . . . . ?
C38 C37 C43 C46 59.0(3) . . . . ?
C39 C35 C36 C37 175.6(3) . . . . ?
C43 C37 C38 O2 8.1(4) . . . . ?
C43 C37 C38 C33 -171.0(3) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C47 C52 C53 C54 -111.1(3) . . . . ?
C48 C47 C52 C51 -0.3(4) . . . . ?
C48 C47 C52 C53 -179.0(3) . . . . ?
C48 C49 C50 Cl3 -177.4(2) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C51 C52 C47 0.8(4) . . . . ?
C50 C51 C52 C53 179.5(3) . . . . ?
C51 C52 C53 C54 70.2(4) . . . . ?
C52 C47 C48 C49 -0.3(4) . . . . ?
C52 C53 C54 C55 -122.2(3) . . . . ?
C52 C53 C54 C59 60.3(4) . . . . ?
C53 C54 C55 C56 -176.3(3) . . . . ?
C53 C54 C59 O4 -6.6(4) . . . . ?
C53 C54 C59 C58 173.4(3) . . . . ?
C54 C55 C56 Cl4 -179.2(2) . . . . ?
C54 C55 C56 C57 1.5(5) . . . . ?
C55 C54 C59 O4 175.9(3) . . . . ?
C55 C54 C59 C58 -4.1(4) . . . . ?
C55 C56 C57 C58 -1.6(5) . . . . ?
C56 C57 C58 C59 -1.2(4) . . . . ?
C57 C58 C59 O4 -175.9(3) . . . . ?
C57 C58 C59 C54 4.1(4) . . . . ?
C59 C54 C55 C56 1.4(4) . . . . ?
C60 C61 C62 C63 -0.8(6) . . . . ?
C61 C60 C65 C64 0.2(7) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C62 C63 C64 C65 0.0(8) . . . . ?
C63 C64 C65 C60 -0.4(8) . . . . ?
C65 C60 C61 C62 0.4(6) . . . . ?
C66 C60 C61 C62 -179.6(4) . . . . ?
C66 C60 C65 C64 -179.8(5) . . . . ?
C67 C68 C69 C70 -0.2(6) . . . . ?
C68 C67 C72 C71 0.4(6) . . . . ?
C68 C69 C70 C71 1.0(6) . . . . ?
C69 C70 C71 C72 -1.0(6) . . . . ?
C70 C71 C72 C67 0.4(6) . . . . ?
C72 C67 C68 C69 -0.5(6) . . . . ?
C73 C67 C68 C69 179.3(4) . . . . ?
C73 C67 C72 C71 -179.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

