# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_Complex1a
_database_code_depnum_ccdc_archive 'CCDC 1987632'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H59 In N2 O S'
_chemical_formula_sum            'C44 H59 In N2 O S'
_chemical_formula_weight         778.81
_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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.3672(15)
_cell_length_b                   14.0583(12)
_cell_length_c                   17.9736(14)
_cell_angle_alpha                90
_cell_angle_beta                 118.8140(10)
_cell_angle_gamma                90
_cell_volume                     4066.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 136415 reflections, Rint = 0.0875
 (66643 with I > 3sig(I), Rint = 0.0768)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            9204
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
_diffrn_reflns_theta_min         1.265
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7078
_reflns_number_total             9204
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+5.9649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1437
_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.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.65107(2) 0.68091(2) 0.31275(2) 0.01490(9) Uani 1 1 d . . . . .
S1 S 0.60764(7) 0.81218(8) 0.47889(7) 0.0315(2) Uani 1 1 d . . . . .
O1 O 0.74349(15) 0.64426(18) 0.27232(16) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.50127(18) 0.6809(2) 0.27784(19) 0.0175(6) Uani 1 1 d . . . . .
H1 H 0.489597 0.620679 0.299731 0.021 Uiso 1 1 calc R U . . .
N2 N 0.57442(17) 0.5848(2) 0.19811(18) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.8788(3) 0.8381(3) 0.1692(3) 0.0313(10) Uani 1 1 d . . . . .
H1A H 0.872100 0.890205 0.132813 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8562(3) 0.7475(3) 0.1366(3) 0.0330(10) Uani 1 1 d . . . . .
H2 H 0.833224 0.737299 0.077283 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8670(2) 0.6711(3) 0.1901(3) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.852201 0.608990 0.166810 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8991(2) 0.6842(3) 0.2772(2) 0.0170(7) Uani 1 1 d . . . . .
C5 C 0.9212(2) 0.7757(3) 0.3092(3) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.943426 0.786551 0.368336 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9111(2) 0.8521(3) 0.2551(3) 0.0288(9) Uani 1 1 d . . . . .
H6 H 0.926628 0.914343 0.278010 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9135(2) 0.5982(3) 0.3355(2) 0.0174(7) Uani 1 1 d . . . . .
C8 C 0.9184(2) 0.6257(3) 0.4208(2) 0.0225(8) Uani 1 1 d . . . . .
H8A H 0.866695 0.657328 0.410106 0.034 Uiso 1 1 calc R U . . .
H8B H 0.965312 0.668928 0.451698 0.034 Uiso 1 1 calc R U . . .
H8C H 0.926180 0.568224 0.454691 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9984(2) 0.5558(3) 0.3554(3) 0.0220(8) Uani 1 1 d . . . . .
H9A H 1.011968 0.503110 0.395615 0.033 Uiso 1 1 calc R U . . .
H9B H 1.041262 0.605079 0.380399 0.033 Uiso 1 1 calc R U . . .
H9C H 0.995857 0.532411 0.302860 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8426(2) 0.5262(2) 0.2905(2) 0.0147(7) Uani 1 1 d . . . . .
C11 C 0.8574(2) 0.4324(3) 0.2796(2) 0.0170(7) Uani 1 1 d . . . . .
H11 H 0.913402 0.412498 0.301360 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7939(2) 0.3640(3) 0.2377(2) 0.0158(7) Uani 1 1 d . . . . .
C13 C 0.7141(2) 0.3940(2) 0.2064(2) 0.0158(7) Uani 1 1 d . . . . .
H13 H 0.670156 0.350322 0.175942 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6943(2) 0.4891(2) 0.2179(2) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.7587(2) 0.5573(3) 0.2608(2) 0.0156(7) Uani 1 1 d . . . . .
C16 C 0.9633(3) 0.1231(3) 0.4699(3) 0.0300(9) Uani 1 1 d . . . . .
H16 H 0.993537 0.090236 0.522233 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8980(3) 0.1819(3) 0.4568(3) 0.0272(9) Uani 1 1 d . . . . .
H17 H 0.883789 0.190648 0.500604 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8530(2) 0.2283(3) 0.3792(2) 0.0225(8) Uani 1 1 d . . . . .
H18 H 0.807969 0.268367 0.370811 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8726(2) 0.2174(3) 0.3135(2) 0.0170(7) Uani 1 1 d . . . . .
C20 C 0.9398(3) 0.1588(3) 0.3293(3) 0.0281(9) Uani 1 1 d . . . . .
H20 H 0.955472 0.150587 0.286454 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9842(3) 0.1124(3) 0.4066(3) 0.0347(10) Uani 1 1 d . . . . .
H21 H 1.029684 0.072765 0.415763 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8181(2) 0.2631(2) 0.2268(2) 0.0159(7) Uani 1 1 d . . . . .
C23 C 0.8627(2) 0.2682(3) 0.1731(2) 0.0215(8) Uani 1 1 d . . . . .
H23A H 0.868940 0.203923 0.155910 0.032 Uiso 1 1 calc R U . . .
H23B H 0.917684 0.296968 0.206870 0.032 Uiso 1 1 calc R U . . .
H23C H 0.829929 0.307052 0.122518 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7414(2) 0.1988(3) 0.1801(2) 0.0186(7) Uani 1 1 d . . . . .
H24A H 0.759229 0.134521 0.174968 0.028 Uiso 1 1 calc R U . . .
H24B H 0.705176 0.224577 0.123372 0.028 Uiso 1 1 calc R U . . .
H24C H 0.710923 0.196164 0.212268 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6078(2) 0.5101(3) 0.1843(2) 0.0164(7) Uani 1 1 d . . . . .
H25 H 0.570233 0.463676 0.147279 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4827(2) 0.5871(3) 0.1561(2) 0.0168(7) Uani 1 1 d . . . . .
H26 H 0.463711 0.531300 0.176845 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4418(2) 0.5808(3) 0.0594(2) 0.0200(7) Uani 1 1 d . . . . .
H27A H 0.458929 0.521168 0.042969 0.024 Uiso 1 1 calc R U . . .
H27B H 0.460247 0.634925 0.037390 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3471(2) 0.5830(3) 0.0206(2) 0.0254(8) Uani 1 1 d . . . . .
H28A H 0.321133 0.580119 -0.042033 0.031 Uiso 1 1 calc R U . . .
H28B H 0.328333 0.526796 0.040092 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3197(2) 0.6737(3) 0.0468(3) 0.0266(9) Uani 1 1 d . . . . .
H29A H 0.333825 0.729443 0.022642 0.032 Uiso 1 1 calc R U . . .
H29B H 0.258643 0.672622 0.023502 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3616(2) 0.6833(3) 0.1430(2) 0.0222(8) Uani 1 1 d . . . . .
H30A H 0.341740 0.631894 0.166385 0.027 Uiso 1 1 calc R U . . .
H30B H 0.345546 0.744869 0.157711 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4559(2) 0.6783(3) 0.1838(2) 0.0178(7) Uani 1 1 d . . . . .
H31 H 0.474899 0.733812 0.162750 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7032(2) 0.5986(3) 0.4289(2) 0.0197(7) Uani 1 1 d . . . . .
H32A H 0.763307 0.613196 0.461029 0.024 Uiso 1 1 calc R U . . .
H32B H 0.677953 0.621859 0.463252 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6940(2) 0.4904(3) 0.4230(2) 0.0224(8) Uani 1 1 d . . . . .
H33 H 0.710215 0.467363 0.380438 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6049(2) 0.4600(3) 0.3935(3) 0.0322(10) Uani 1 1 d . . . . .
H34A H 0.585515 0.487972 0.430793 0.048 Uiso 1 1 calc R U . . .
H34B H 0.602072 0.390536 0.395360 0.048 Uiso 1 1 calc R U . . .
H34C H 0.569473 0.482066 0.335142 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7525(3) 0.4444(3) 0.5088(3) 0.0392(11) Uani 1 1 d . . . . .
H35A H 0.810171 0.460059 0.524687 0.059 Uiso 1 1 calc R U . . .
H35B H 0.745198 0.375165 0.504275 0.059 Uiso 1 1 calc R U . . .
H35C H 0.739561 0.468468 0.552259 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6465(2) 0.8309(3) 0.2824(3) 0.0211(8) Uani 1 1 d . . . . .
H36A H 0.604584 0.840544 0.222113 0.025 Uiso 1 1 calc R U . . .
H36B H 0.628081 0.867178 0.317583 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7298(3) 0.8706(3) 0.2970(3) 0.0274(9) Uani 1 1 d . . . . .
H37 H 0.753731 0.824151 0.272504 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7906(3) 0.8800(4) 0.3909(3) 0.0402(11) Uani 1 1 d . . . . .
H38A H 0.767456 0.922680 0.417302 0.060 Uiso 1 1 calc R U . . .
H38B H 0.843157 0.906262 0.398297 0.060 Uiso 1 1 calc R U . . .
H38C H 0.800674 0.817303 0.417862 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7198(3) 0.9659(3) 0.2518(4) 0.0424(12) Uani 1 1 d . . . . .
H39A H 0.683582 0.957563 0.190665 0.064 Uiso 1 1 calc R U . . .
H39B H 0.774431 0.988552 0.262308 0.064 Uiso 1 1 calc R U . . .
H39C H 0.695160 1.012518 0.273651 0.064 Uiso 1 1 calc R U . . .
C40 C 0.4795(2) 0.7625(3) 0.3156(2) 0.0224(8) Uani 1 1 d . . . . .
H40A H 0.418501 0.765541 0.292244 0.027 Uiso 1 1 calc R U . . .
H40B H 0.498099 0.822584 0.301434 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5211(2) 0.7502(3) 0.4102(2) 0.0249(8) Uani 1 1 d . . . . .
C42 C 0.4999(2) 0.6855(3) 0.4558(2) 0.0197(8) Uani 1 1 d . . . . .
H42 H 0.452924 0.644711 0.430171 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5547(3) 0.6874(3) 0.5423(3) 0.0343(10) Uani 1 1 d . . . . .
H43 H 0.549598 0.646586 0.581749 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6157(3) 0.7523(3) 0.5653(3) 0.0330(10) Uani 1 1 d . . . . .
H44 H 0.657680 0.763322 0.622127 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.206(2) . ?
In1 N1 2.510(3) . ?
In1 N2 2.293(3) . ?
In1 C32 2.165(3) . ?
In1 C36 2.170(4) . ?
S1 C41 1.708(4) . ?
S1 C44 1.710(5) . ?
O1 C15 1.293(4) . ?
N1 H1 1.0000 . ?
N1 C31 1.482(4) . ?
N1 C40 1.482(5) . ?
N2 C25 1.300(4) . ?
N2 C26 1.477(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.380(6) . ?
C1 C6 1.375(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 C5 1.387(5) . ?
C4 C7 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.541(5) . ?
C7 C9 1.541(5) . ?
C7 C10 1.536(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.380(5) . ?
C10 C15 1.434(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(5) . ?
C12 C13 1.360(5) . ?
C12 C22 1.527(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(5) . ?
C14 C15 1.426(5) . ?
C14 C25 1.431(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C16 C21 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 C20 1.394(5) . ?
C19 C22 1.530(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.539(5) . ?
C22 C24 1.538(5) . ?
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 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.528(5) . ?
C26 C31 1.539(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.518(5) . ?
C33 C35 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.516(6) . ?
C37 C39 1.531(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.501(5) . ?
C41 C42 1.398(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.346(7) . ?
C44 H44 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
O1 In1 N1 147.43(9) . . ?
O1 In1 N2 78.63(10) . . ?
N2 In1 N1 69.58(10) . . ?
C32 In1 O1 98.03(12) . . ?
C32 In1 N1 99.40(12) . . ?
C32 In1 N2 110.25(13) . . ?
C32 In1 C36 135.05(15) . . ?
C36 In1 O1 95.00(12) . . ?
C36 In1 N1 91.82(12) . . ?
C36 In1 N2 114.46(13) . . ?
C41 S1 C44 92.7(2) . . ?
C15 O1 In1 122.3(2) . . ?
In1 N1 H1 108.6 . . ?
C31 N1 In1 103.3(2) . . ?
C31 N1 H1 108.6 . . ?
C40 N1 In1 113.0(2) . . ?
C40 N1 H1 108.6 . . ?
C40 N1 C31 114.5(3) . . ?
C25 N2 In1 120.4(2) . . ?
C25 N2 C26 116.5(3) . . ?
C26 N2 In1 120.1(2) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C6 C1 C2 119.2(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 120.1(3) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C7 121.9(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C7 C8 112.9(3) . . ?
C4 C7 C9 106.5(3) . . ?
C9 C7 C8 107.4(3) . . ?
C10 C7 C4 109.7(3) . . ?
C10 C7 C8 108.4(3) . . ?
C10 C7 C9 112.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.0(3) . . ?
C11 C10 C15 119.2(3) . . ?
C15 C10 C7 118.8(3) . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.8(3) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C22 118.9(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C22 123.9(3) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 C25 116.2(3) . . ?
C15 C14 C25 123.5(3) . . ?
O1 C15 C10 120.3(3) . . ?
O1 C15 C14 122.3(3) . . ?
C14 C15 C10 117.4(3) . . ?
C17 C16 H16 120.3 . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C17 119.4(4) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 120.4(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C22 122.4(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C12 C22 C19 110.3(3) . . ?
C12 C22 C23 108.2(3) . . ?
C12 C22 C24 111.7(3) . . ?
C19 C22 C23 111.9(3) . . ?
C19 C22 C24 106.6(3) . . ?
C24 C22 C23 108.1(3) . . ?
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 . . ?
N2 C25 C14 128.0(3) . . ?
N2 C25 H25 116.0 . . ?
C14 C25 H25 116.0 . . ?
N2 C26 H26 108.1 . . ?
N2 C26 C27 113.2(3) . . ?
N2 C26 C31 108.4(3) . . ?
C27 C26 H26 108.1 . . ?
C27 C26 C31 110.9(3) . . ?
C31 C26 H26 108.1 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.3(3) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.3(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
N1 C31 C26 107.3(3) . . ?
N1 C31 C30 115.5(3) . . ?
N1 C31 H31 107.7 . . ?
C26 C31 H31 107.7 . . ?
C30 C31 C26 110.5(3) . . ?
C30 C31 H31 107.7 . . ?
In1 C32 H32A 107.6 . . ?
In1 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C33 C32 In1 118.9(2) . . ?
C33 C32 H32A 107.6 . . ?
C33 C32 H32B 107.6 . . ?
C32 C33 H33 108.1 . . ?
C32 C33 C35 110.5(3) . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 110.4(3) . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 108.9 . . ?
In1 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 In1 113.4(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C39 112.0(3) . . ?
C38 C37 C36 111.3(4) . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C39 110.4(4) . . ?
C39 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.9 . . ?
N1 C40 H40B 109.9 . . ?
N1 C40 C41 109.1(3) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 S1 123.2(3) . . ?
C42 C41 S1 109.5(3) . . ?
C42 C41 C40 127.2(4) . . ?
C41 C42 H42 123.6 . . ?
C43 C42 C41 112.9(4) . . ?
C43 C42 H42 123.6 . . ?
C42 C43 H43 123.1 . . ?
C44 C43 C42 113.8(4) . . ?
C44 C43 H43 123.1 . . ?
S1 C44 H44 124.4 . . ?
C43 C44 S1 111.1(3) . . ?
C43 C44 H44 124.4 . . ?

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 -137.5(3) . . . . ?
In1 O1 C15 C14 43.3(4) . . . . ?
In1 N1 C31 C26 59.6(3) . . . . ?
In1 N1 C31 C30 -176.7(3) . . . . ?
In1 N1 C40 C41 -69.2(3) . . . . ?
In1 N2 C25 C14 -18.2(5) . . . . ?
In1 N2 C26 C27 140.2(3) . . . . ?
In1 N2 C26 C31 16.7(4) . . . . ?
In1 C32 C33 C34 -70.9(4) . . . . ?
In1 C32 C33 C35 165.9(3) . . . . ?
In1 C36 C37 C38 -72.5(4) . . . . ?
In1 C36 C37 C39 163.4(3) . . . . ?
S1 C41 C42 C43 -1.4(4) . . . . ?
N1 C40 C41 S1 103.4(4) . . . . ?
N1 C40 C41 C42 -73.0(4) . . . . ?
N2 C26 C27 C28 179.7(3) . . . . ?
N2 C26 C31 N1 -52.5(4) . . . . ?
N2 C26 C31 C30 -179.2(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 C7 -177.7(4) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C4 C7 C8 -159.3(3) . . . . ?
C3 C4 C7 C9 83.1(4) . . . . ?
C3 C4 C7 C10 -38.3(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C4 C7 C10 C11 125.0(3) . . . . ?
C4 C7 C10 C15 -56.4(4) . . . . ?
C5 C4 C7 C8 24.0(5) . . . . ?
C5 C4 C7 C9 -93.6(4) . . . . ?
C5 C4 C7 C10 145.0(3) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C7 C4 C5 C6 176.9(3) . . . . ?
C7 C10 C11 C12 -179.2(3) . . . . ?
C7 C10 C15 O1 -0.4(5) . . . . ?
C7 C10 C15 C14 178.8(3) . . . . ?
C8 C7 C10 C11 -111.4(4) . . . . ?
C8 C7 C10 C15 67.2(4) . . . . ?
C9 C7 C10 C11 6.9(5) . . . . ?
C9 C7 C10 C15 -174.5(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C22 177.8(3) . . . . ?
C11 C10 C15 O1 178.2(3) . . . . ?
C11 C10 C15 C14 -2.5(5) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C11 C12 C22 C19 61.6(4) . . . . ?
C11 C12 C22 C23 -61.1(4) . . . . ?
C11 C12 C22 C24 180.0(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C12 C13 C14 C25 -177.8(3) . . . . ?
C13 C12 C22 C19 -121.3(4) . . . . ?
C13 C12 C22 C23 116.0(4) . . . . ?
C13 C12 C22 C24 -2.9(5) . . . . ?
C13 C14 C15 O1 179.7(3) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C13 C14 C25 N2 167.6(3) . . . . ?
C15 C10 C11 C12 2.1(5) . . . . ?
C15 C14 C25 N2 -12.4(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C16 C21 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C17 C18 C19 C22 175.3(3) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C18 C19 C22 C12 42.6(4) . . . . ?
C18 C19 C22 C23 163.2(3) . . . . ?
C18 C19 C22 C24 -78.8(4) . . . . ?
C19 C20 C21 C16 -0.2(7) . . . . ?
C20 C19 C22 C12 -141.5(4) . . . . ?
C20 C19 C22 C23 -21.0(5) . . . . ?
C20 C19 C22 C24 97.0(4) . . . . ?
C21 C16 C17 C18 1.2(6) . . . . ?
C22 C12 C13 C14 -179.8(3) . . . . ?
C22 C19 C20 C21 -175.0(4) . . . . ?
C25 N2 C26 C27 -59.2(4) . . . . ?
C25 N2 C26 C31 177.4(3) . . . . ?
C25 C14 C15 O1 -0.3(5) . . . . ?
C25 C14 C15 C10 -179.5(3) . . . . ?
C26 N2 C25 C14 -178.8(3) . . . . ?
C26 C27 C28 C29 58.2(4) . . . . ?
C27 C26 C31 N1 -177.4(3) . . . . ?
C27 C26 C31 C30 55.9(4) . . . . ?
C27 C28 C29 C30 -56.4(4) . . . . ?
C28 C29 C30 C31 55.0(4) . . . . ?
C29 C30 C31 N1 -176.2(3) . . . . ?
C29 C30 C31 C26 -54.2(4) . . . . ?
C31 N1 C40 C41 172.9(3) . . . . ?
C31 C26 C27 C28 -58.2(4) . . . . ?
C40 N1 C31 C26 -177.1(3) . . . . ?
C40 N1 C31 C30 -53.4(4) . . . . ?
C40 C41 C42 C43 175.4(4) . . . . ?
C41 S1 C44 C43 0.2(4) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 S1 -1.0(5) . . . . ?
C44 S1 C41 C40 -176.3(3) . . . . ?
C44 S1 C41 C42 0.7(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_Complex1b
_database_code_depnum_ccdc_archive 'CCDC 1987633'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H59 In N2 O2'
_chemical_formula_sum            'C44 H59 In N2 O2'
_chemical_formula_weight         762.75
_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'
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                   17.5732(15)
_cell_length_b                   13.8493(11)
_cell_length_c                   18.4226(15)
_cell_angle_alpha                90
_cell_angle_beta                 117.891(2)
_cell_angle_gamma                90
_cell_volume                     3962.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0531 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9389.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.627
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9833
_reflns_number_total             12154
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.088
_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     481
_refine_ls_number_reflns         12154
_refine_ls_number_restraints     860
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+5.6646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0887
_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
 O2B-C41 \\sim O2A-C41
 with sigma of 0.01
 C41-C42B \\sim C42A-C41
 with sigma of 0.01
 O2B-C44B \\sim O2A-C44A
 with sigma of 0.01
 C43B-C42B \\sim C42A-C43A
 with sigma of 0.01
 C44A-C43A \\sim C43B-C44B
 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(C42B) = Uanis(O2A)
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(O2A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=1-FVAR(1)
 Sof(O2B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42A(H42A), C42B(H42B),
 C43A(H43A), C43B(H43B), C44A(H44A), C44B(H44B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.36037(2) 0.64500(2) 0.65701(2) 0.01587(4) Uani 1 1 d . U . . .
O1 O 0.26694(9) 0.61290(10) 0.52863(8) 0.0174(3) Uani 1 1 d . U . . .
O2A O 0.5140(6) 0.6841(7) 0.9459(5) 0.0244(10) Uani 0.375(7) 1 d D U P A 1
O2B O 0.4214(3) 0.7761(4) 0.8636(3) 0.0358(11) Uani 0.625(7) 1 d D U P A 2
N1 N 0.51497(11) 0.63790(13) 0.77189(10) 0.0180(3) Uani 1 1 d . U . . .
H1 H 0.522670 0.579393 0.804529 0.022 Uiso 1 1 calc R . . . .
N2 N 0.43821(11) 0.54264(12) 0.62146(10) 0.0162(3) Uani 1 1 d . U . . .
C1 C 0.13612(17) 0.82699(18) 0.30152(16) 0.0316(5) Uani 1 1 d . U . . .
H1A H 0.145285 0.880259 0.275851 0.038 Uiso 1 1 calc R . . . .
C2 C 0.10190(16) 0.83858(16) 0.35473(15) 0.0291(5) Uani 1 1 d . U . . .
H2 H 0.087573 0.899958 0.364868 0.035 Uiso 1 1 calc R . . . .
C3 C 0.08873(15) 0.75889(16) 0.39326(14) 0.0249(4) Uani 1 1 d . U . . .
H3 H 0.065651 0.767909 0.429043 0.030 Uiso 1 1 calc R . . . .
C4 C 0.10924(13) 0.66580(15) 0.37962(12) 0.0186(4) Uani 1 1 d . U . . .
C5 C 0.14258(17) 0.65524(17) 0.32509(15) 0.0278(5) Uani 1 1 d . U . . .
H5 H 0.155787 0.593819 0.313875 0.033 Uiso 1 1 calc R . . . .
C6 C 0.15667(19) 0.73512(19) 0.28676(18) 0.0365(6) Uani 1 1 d . U . . .
H6 H 0.179990 0.726570 0.251112 0.044 Uiso 1 1 calc R . . . .
C7 C 0.09050(13) 0.57681(15) 0.41825(12) 0.0177(4) Uani 1 1 d . U . . .
C8 C 0.00206(13) 0.53761(16) 0.35436(13) 0.0233(4) Uani 1 1 d . U . . .
H8A H 0.004432 0.520848 0.304898 0.035 Uiso 1 1 calc GR . . . .
H8B H -0.041101 0.586258 0.342456 0.035 Uiso 1 1 calc GR . . . .
H8C H -0.012151 0.481351 0.376010 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.08265(14) 0.60126(17) 0.49606(13) 0.0222(4) Uani 1 1 d . U . . .
H9A H 0.078040 0.542617 0.521514 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.032262 0.640038 0.481388 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.132746 0.636355 0.533752 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.16168(12) 0.50109(15) 0.44004(11) 0.0165(4) Uani 1 1 d . U . . .
C11 C 0.14476(13) 0.40867(15) 0.40967(12) 0.0184(4) Uani 1 1 d . U . . .
H11 H 0.087974 0.392666 0.373770 0.022 Uiso 1 1 calc R . . . .
C12 C 0.20831(13) 0.33603(14) 0.42953(12) 0.0179(4) Uani 1 1 d . U . . .
C13 C 0.29164(13) 0.36091(14) 0.48186(11) 0.0162(4) Uani 1 1 d . U . . .
H13 H 0.335016 0.315472 0.494557 0.019 Uiso 1 1 calc R . . . .
C14 C 0.31345(12) 0.45427(14) 0.51719(11) 0.0146(3) Uani 1 1 d . U . . .
C15 C 0.24902(12) 0.52684(14) 0.49767(11) 0.0148(3) Uani 1 1 d . U . . .
C16 C 0.02304(19) 0.12111(18) 0.50180(18) 0.0361(6) Uani 1 1 d . U . . .
H16 H -0.009527 0.096013 0.525194 0.043 Uiso 1 1 calc R . . . .
C17 C -0.0024(2) 0.1079(2) 0.4199(2) 0.0450(7) Uani 1 1 d . U . . .
H17 H -0.052787 0.074037 0.387594 0.054 Uiso 1 1 calc R . . . .
C18 C 0.04621(17) 0.14434(19) 0.38447(17) 0.0349(6) Uani 1 1 d . U . . .
H18 H 0.027575 0.135003 0.328697 0.042 Uiso 1 1 calc R . . . .
C19 C 0.12211(14) 0.19449(15) 0.43101(13) 0.0219(4) Uani 1 1 d . U . . .
C20 C 0.14624(16) 0.20841(18) 0.51423(14) 0.0306(5) Uani 1 1 d . U . . .
H20 H 0.196170 0.242842 0.546832 0.037 Uiso 1 1 calc R . . . .
C21 C 0.09741(18) 0.17206(19) 0.54907(16) 0.0332(5) Uani 1 1 d . U . . .
H21 H 0.114860 0.182049 0.604559 0.040 Uiso 1 1 calc R . . . .
C22 C 0.17892(14) 0.23407(15) 0.39519(12) 0.0208(4) Uani 1 1 d . U . . .
C23 C 0.12965(17) 0.23745(18) 0.30070(13) 0.0306(5) Uani 1 1 d . U . . .
H23A H 0.077358 0.273484 0.283544 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.116114 0.172906 0.279469 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.164765 0.268072 0.280189 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.25559(16) 0.16492(16) 0.41997(15) 0.0273(5) Uani 1 1 d . U . . .
H24A H 0.293128 0.189142 0.399546 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.234855 0.102189 0.397093 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.286640 0.160277 0.478751 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.40279(12) 0.47026(14) 0.57270(11) 0.0155(4) Uani 1 1 d . U . . .
H25 H 0.440290 0.422206 0.573802 0.019 Uiso 1 1 calc R . . . .
C26 C 0.53316(12) 0.53878(15) 0.67134(11) 0.0163(4) Uani 1 1 d . U . . .
H26 H 0.547959 0.481771 0.706878 0.020 Uiso 1 1 calc R . . . .
C27 C 0.57948(13) 0.53119(16) 0.61885(12) 0.0200(4) Uani 1 1 d . U . . .
H27A H 0.559135 0.474531 0.584011 0.024 Uiso 1 1 calc R . . . .
H27B H 0.566178 0.587521 0.583700 0.024 Uiso 1 1 calc R . . . .
C28 C 0.67695(14) 0.52413(18) 0.67293(13) 0.0238(4) Uani 1 1 d . U . . .
H28A H 0.690682 0.465759 0.705763 0.029 Uiso 1 1 calc R . . . .
H28B H 0.705102 0.520640 0.638571 0.029 Uiso 1 1 calc R . . . .
C29 C 0.70977(14) 0.61150(19) 0.72896(14) 0.0269(5) Uani 1 1 d . U . . .
H29A H 0.701725 0.668961 0.696033 0.032 Uiso 1 1 calc R . . . .
H29B H 0.770939 0.604102 0.765293 0.032 Uiso 1 1 calc R . . . .
C30 C 0.66281(13) 0.62394(17) 0.78008(13) 0.0234(4) Uani 1 1 d . U . . .
H30A H 0.682371 0.682815 0.812078 0.028 Uiso 1 1 calc R . . . .
H30B H 0.676836 0.570256 0.818022 0.028 Uiso 1 1 calc R . . . .
C31 C 0.56507(13) 0.62861(15) 0.72609(12) 0.0180(4) Uani 1 1 d . U . . .
H31 H 0.552289 0.685061 0.690170 0.022 Uiso 1 1 calc R . . . .
C32 C 0.37698(15) 0.79499(15) 0.63169(13) 0.0228(4) Uani 1 1 d . U . . .
H32A H 0.397535 0.831909 0.682112 0.027 Uiso 1 1 calc R . . . .
H32B H 0.420621 0.798243 0.613571 0.027 Uiso 1 1 calc R . . . .
C33 C 0.29382(16) 0.84130(16) 0.56609(14) 0.0268(5) Uani 1 1 d . U . . .
H33 H 0.268532 0.797541 0.518848 0.032 Uiso 1 1 calc R . . . .
C34 C 0.22920(18) 0.8542(2) 0.59857(18) 0.0363(6) Uani 1 1 d . U . . .
H34A H 0.213016 0.792034 0.609991 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.179045 0.886800 0.558150 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.254773 0.891787 0.648074 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.3103(2) 0.93790(19) 0.53664(17) 0.0396(7) Uani 1 1 d . U . . .
H35A H 0.339751 0.980136 0.582817 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.256438 0.966406 0.498726 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.345189 0.928103 0.509811 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.29614(15) 0.58530(16) 0.72396(14) 0.0231(4) Uani 1 1 d . U . . .
H36A H 0.315640 0.623459 0.773641 0.028 Uiso 1 1 calc R . . . .
H36B H 0.235352 0.599338 0.690962 0.028 Uiso 1 1 calc R . . . .
C37 C 0.30167(16) 0.47954(18) 0.75046(15) 0.0290(5) Uani 1 1 d . U . . .
H37 H 0.274111 0.475283 0.785916 0.035 Uiso 1 1 calc R . . . .
C38 C 0.39427(17) 0.4457(2) 0.80114(18) 0.0403(7) Uani 1 1 d . U . . .
H38A H 0.423533 0.448934 0.768361 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.394620 0.380309 0.818590 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.423046 0.486502 0.848415 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.25303(18) 0.41233(19) 0.67866(16) 0.0348(6) Uani 1 1 d . U . . .
H39A H 0.194985 0.434975 0.647178 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.252422 0.348514 0.698722 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.280810 0.410870 0.644523 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.53927(15) 0.72316(17) 0.82656(13) 0.0240(4) Uani 1 1 d . U . . .
H40A H 0.528256 0.781327 0.793825 0.029 Uiso 1 1 calc R . . . .
H40B H 0.600439 0.720627 0.864312 0.029 Uiso 1 1 calc R . . . .
C41 C 0.49063(14) 0.72762(16) 0.87406(12) 0.0239(4) Uani 1 1 d D U . . .
C42A C 0.4121(9) 0.7840(13) 0.8346(7) 0.054(3) Uani 0.375(7) 1 d D U P A 1
H42A H 0.386431 0.815144 0.784014 0.064 Uiso 0.375(7) 1 calc R . P A 1
C42B C 0.5251(5) 0.6604(5) 0.9392(4) 0.0244(10) Uani 0.625(7) 1 d D U P A 2
H42B H 0.569561 0.616026 0.953496 0.029 Uiso 0.625(7) 1 calc R . P A 2
C43A C 0.3856(7) 0.7770(7) 0.8989(7) 0.047(2) Uani 0.375(7) 1 d D U P A 1
H43A H 0.336902 0.806679 0.896392 0.056 Uiso 0.375(7) 1 calc R . P A 1
C43B C 0.4718(3) 0.6806(4) 0.9767(3) 0.0359(12) Uani 0.625(7) 1 d D U P A 2
H43B H 0.479857 0.650546 1.024966 0.043 Uiso 0.625(7) 1 calc R . P A 2
C44A C 0.4400(7) 0.7227(10) 0.9616(7) 0.048(3) Uani 0.375(7) 1 d D U P A 1
H44A H 0.434459 0.709707 1.008441 0.057 Uiso 0.375(7) 1 calc R . P A 1
C44B C 0.4093(3) 0.7458(4) 0.9378(3) 0.0274(11) Uani 0.625(7) 1 d D U P A 2
H44B H 0.368234 0.767533 0.952356 0.033 Uiso 0.625(7) 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 O1 2.2033(14) . ?
In1 N1 2.5475(17) . ?
In1 N2 2.2687(18) . ?
In1 C32 2.178(2) . ?
In1 C36 2.187(2) . ?
O1 C15 1.295(2) . ?
O2A C41 1.332(8) . ?
O2A C44A 1.553(8) . ?
O2B C41 1.323(5) . ?
O2B C44B 1.536(6) . ?
N1 H1 0.9800 . ?
N1 C31 1.483(3) . ?
N1 C40 1.479(3) . ?
N2 C25 1.295(2) . ?
N2 C26 1.482(2) . ?
C1 H1A 0.9300 . ?
C1 C2 1.378(4) . ?
C1 C6 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 C5 1.387(3) . ?
C4 C7 1.534(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.544(3) . ?
C7 C9 1.541(3) . ?
C7 C10 1.535(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.373(3) . ?
C10 C15 1.444(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.418(3) . ?
C12 C13 1.368(3) . ?
C12 C22 1.535(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(3) . ?
C14 C15 1.428(3) . ?
C14 C25 1.434(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C16 C21 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(3) . ?
C19 C20 1.400(3) . ?
C19 C22 1.533(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.540(3) . ?
C22 C24 1.538(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.531(3) . ?
C26 C31 1.533(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.529(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.518(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.532(3) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.535(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.521(4) . ?
C33 C35 1.522(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(3) . ?
C37 H37 0.9800 . ?
C37 C38 1.523(4) . ?
C37 C39 1.513(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.483(3) . ?
C41 C42A 1.451(10) . ?
C41 C42B 1.412(7) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.465(10) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.429(7) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.335(10) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.340(6) . ?
C44A H44A 0.9300 . ?
C44B H44B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 N1 148.60(6) . . ?
O1 In1 N2 79.12(5) . . ?
N2 In1 N1 70.31(6) . . ?
C32 In1 O1 94.00(7) . . ?
C32 In1 N1 90.98(7) . . ?
C32 In1 N2 112.01(8) . . ?
C32 In1 C36 129.61(9) . . ?
C36 In1 O1 101.95(7) . . ?
C36 In1 N1 98.52(7) . . ?
C36 In1 N2 117.81(8) . . ?
C15 O1 In1 124.33(12) . . ?
C41 O2A C44A 97.7(6) . . ?
C41 O2B C44B 103.4(3) . . ?
In1 N1 H1 109.2 . . ?
C31 N1 In1 102.53(11) . . ?
C31 N1 H1 109.2 . . ?
C40 N1 In1 113.01(13) . . ?
C40 N1 H1 109.2 . . ?
C40 N1 C31 113.42(16) . . ?
C25 N2 In1 121.68(14) . . ?
C25 N2 C26 116.01(17) . . ?
C26 N2 In1 119.97(12) . . ?
C2 C1 H1A 120.4 . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 H1A 120.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 122.0(2) . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C7 120.42(19) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C8 106.66(15) . . ?
C4 C7 C9 112.78(17) . . ?
C4 C7 C10 110.17(17) . . ?
C9 C7 C8 106.87(17) . . ?
C10 C7 C8 111.45(17) . . ?
C10 C7 C9 108.88(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.40(17) . . ?
C11 C10 C15 118.88(18) . . ?
C15 C10 C7 118.65(17) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.20(18) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C22 118.28(18) . . ?
C13 C12 C11 117.21(18) . . ?
C13 C12 C22 124.41(19) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.58(19) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 120.93(17) . . ?
C13 C14 C25 116.03(18) . . ?
C15 C14 C25 123.04(17) . . ?
O1 C15 C10 120.45(18) . . ?
O1 C15 C14 122.41(17) . . ?
C14 C15 C10 117.13(17) . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C21 119.2(3) . . ?
C21 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.2(2) . . ?
C18 C19 C22 123.0(2) . . ?
C20 C19 C22 119.84(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C12 C22 C23 109.92(17) . . ?
C12 C22 C24 111.80(17) . . ?
C19 C22 C12 108.25(18) . . ?
C19 C22 C23 111.25(18) . . ?
C19 C22 C24 107.82(18) . . ?
C24 C22 C23 107.8(2) . . ?
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 . . ?
N2 C25 C14 128.66(19) . . ?
N2 C25 H25 115.7 . . ?
C14 C25 H25 115.7 . . ?
N2 C26 H26 108.3 . . ?
N2 C26 C27 112.82(15) . . ?
N2 C26 C31 109.74(16) . . ?
C27 C26 H26 108.3 . . ?
C27 C26 C31 109.40(17) . . ?
C31 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 110.92(16) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.20(19) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.51(19) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.73(17) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N1 C31 C26 108.24(16) . . ?
N1 C31 C30 114.72(16) . . ?
N1 C31 H31 107.8 . . ?
C26 C31 H31 107.8 . . ?
C30 C31 C26 110.30(18) . . ?
C30 C31 H31 107.8 . . ?
In1 C32 H32A 108.9 . . ?
In1 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 In1 113.17(15) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33 108.1 . . ?
C34 C33 C32 110.5(2) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 109.8(2) . . ?
C35 C33 C32 112.2(2) . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 106.2 . . ?
In1 C36 H36B 106.2 . . ?
H36A C36 H36B 106.4 . . ?
C37 C36 In1 124.65(17) . . ?
C37 C36 H36A 106.2 . . ?
C37 C36 H36B 106.2 . . ?
C36 C37 H37 107.0 . . ?
C38 C37 C36 112.3(2) . . ?
C38 C37 H37 107.0 . . ?
C39 C37 C36 112.6(2) . . ?
C39 C37 H37 107.0 . . ?
C39 C37 C38 110.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.2 . . ?
N1 C40 H40B 109.2 . . ?
N1 C40 C41 111.86(18) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
O2A C41 C40 124.9(4) . . ?
O2A C41 C42A 121.3(5) . . ?
O2B C41 C40 132.9(3) . . ?
O2B C41 C42B 117.3(3) . . ?
C42A C41 C40 113.8(5) . . ?
C42B C41 C40 109.7(3) . . ?
C41 C42A H42A 130.8 . . ?
C41 C42A C43A 98.5(7) . . ?
C43A C42A H42A 130.8 . . ?
C41 C42B H42B 130.3 . . ?
C41 C42B C43B 99.5(4) . . ?
C43B C42B H42B 130.3 . . ?
C42A C43A H43A 124.3 . . ?
C44A C43A C42A 111.5(9) . . ?
C44A C43A H43A 124.3 . . ?
C42B C43B H43B 122.2 . . ?
C44B C43B C42B 115.5(5) . . ?
C44B C43B H43B 122.2 . . ?
O2A C44A H44A 124.6 . . ?
C43A C44A O2A 110.9(8) . . ?
C43A C44A H44A 124.6 . . ?
O2B C44B H44B 128.0 . . ?
C43B C44B O2B 103.9(4) . . ?
C43B C44B H44B 128.0 . . ?

_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_Complex1d
_database_code_depnum_ccdc_archive 'CCDC 1987635'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H61 In N2 O'
_chemical_formula_sum            'C46 H61 In N2 O'
_chemical_formula_weight         772.78
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4020(6)
_cell_length_b                   13.9008(5)
_cell_length_c                   18.4542(7)
_cell_angle_alpha                90
_cell_angle_beta                 119.051(2)
_cell_angle_gamma                90
_cell_volume                     4126.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.566
_cell_measurement_theta_min      2.525
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1076 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.8949. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_min         1.282
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω 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_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10731
_reflns_number_total             12665
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         12665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.032
_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)+(0.0247P)²+1.3691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0637
_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.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_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 0.66088(2) 0.31517(2) 0.30600(2) 0.01169(3) Uani 1 1 d . . . . .
O1 O 0.53230(6) 0.35294(7) 0.27390(6) 0.01495(19) Uani 1 1 d . . . . .
N1 N 0.77538(7) 0.32191(8) 0.26867(7) 0.0142(2) Uani 1 1 d . . . . .
H1 H 0.806157 0.383935 0.289380 0.017 Uiso 1 1 calc R U . . .
N2 N 0.62422(6) 0.41497(8) 0.19511(7) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.30194(13) 0.15149(15) 0.18251(14) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.274301 0.098151 0.147793 0.050 Uiso 1 1 calc R U . . .
C2 C 0.28780(13) 0.24331(16) 0.15032(13) 0.0403(5) Uani 1 1 d . . . . .
H2 H 0.250068 0.253276 0.093165 0.048 Uiso 1 1 calc R U . . .
C3 C 0.32840(10) 0.32143(12) 0.20093(10) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.317642 0.384363 0.177975 0.032 Uiso 1 1 calc R U . . .
C4 C 0.38473(9) 0.30887(10) 0.28498(10) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.39771(10) 0.21581(12) 0.31654(12) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.435167 0.205220 0.373671 0.032 Uiso 1 1 calc R U . . .
C6 C 0.35647(12) 0.13786(13) 0.26543(14) 0.0379(5) Uani 1 1 d . . . . .
H6 H 0.366115 0.074789 0.288052 0.046 Uiso 1 1 calc R U . . .
C7 C 0.42561(8) 0.39670(10) 0.34010(9) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.36183(9) 0.43773(11) 0.36343(10) 0.0209(3) Uani 1 1 d . . . . .
H8A H 0.385799 0.493643 0.399732 0.031 Uiso 1 1 calc R U . . .
H8B H 0.347653 0.388349 0.392388 0.031 Uiso 1 1 calc R U . . .
H8C H 0.311528 0.457285 0.312991 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50410(9) 0.37100(12) 0.42200(9) 0.0229(3) Uani 1 1 d . . . . .
H9A H 0.543082 0.335741 0.409884 0.034 Uiso 1 1 calc R U . . .
H9B H 0.488567 0.330772 0.455930 0.034 Uiso 1 1 calc R U . . .
H9C H 0.530544 0.430151 0.452222 0.034 Uiso 1 1 calc R U . . .
C10 C 0.44905(8) 0.47026(10) 0.29304(8) 0.0131(2) Uani 1 1 d . . . . .
C11 C 0.42109(8) 0.56368(10) 0.28074(8) 0.0142(3) Uani 1 1 d . . . . .
H11 H 0.386544 0.582893 0.303185 0.017 Uiso 1 1 calc R U . . .
C12 C 0.44064(8) 0.63299(9) 0.23668(8) 0.0132(2) Uani 1 1 d . . . . .
C13 C 0.49064(8) 0.60380(10) 0.20487(8) 0.0127(2) Uani 1 1 d . . . . .
H13 H 0.503434 0.648111 0.173486 0.015 Uiso 1 1 calc R U . . .
C14 C 0.52381(8) 0.50937(10) 0.21745(8) 0.0124(2) Uani 1 1 d . . . . .
C15 C 0.50407(7) 0.44010(10) 0.26210(8) 0.0122(2) Uani 1 1 d . . . . .
C16 C 0.49836(12) 0.87825(12) 0.46326(11) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.519737 0.911182 0.514691 0.036 Uiso 1 1 calc R U . . .
C17 C 0.54885(10) 0.81801(12) 0.44787(10) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.605195 0.809057 0.489010 0.032 Uiso 1 1 calc R U . . .
C18 C 0.51768(9) 0.77044(12) 0.37255(10) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.553132 0.728964 0.362899 0.027 Uiso 1 1 calc R U . . .
C19 C 0.43533(9) 0.78224(10) 0.31067(9) 0.0159(3) Uani 1 1 d . . . . .
C20 C 0.38554(11) 0.84300(13) 0.32795(11) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.329074 0.852354 0.287284 0.034 Uiso 1 1 calc R U . . .
C21 C 0.41693(12) 0.89018(14) 0.40356(12) 0.0367(4) Uani 1 1 d . . . . .
H21 H 0.381727 0.931088 0.414065 0.044 Uiso 1 1 calc R U . . .
C22 C 0.40386(8) 0.73418(10) 0.22585(9) 0.0145(3) Uani 1 1 d . . . . .
C23 C 0.42992(9) 0.79885(10) 0.17475(10) 0.0187(3) Uani 1 1 d . . . . .
H23A H 0.404142 0.862324 0.167656 0.028 Uiso 1 1 calc R U . . .
H23B H 0.411680 0.769652 0.120274 0.028 Uiso 1 1 calc R U . . .
H23C H 0.490546 0.805774 0.203778 0.028 Uiso 1 1 calc R U . . .
C24 C 0.30809(9) 0.72545(12) 0.17859(10) 0.0210(3) Uani 1 1 d . . . . .
H24A H 0.283394 0.789686 0.162743 0.032 Uiso 1 1 calc R U . . .
H24B H 0.289267 0.694762 0.214387 0.032 Uiso 1 1 calc R U . . .
H24C H 0.290881 0.686358 0.128692 0.032 Uiso 1 1 calc R U . . .
C25 C 0.57723(8) 0.48943(10) 0.18253(8) 0.0131(2) Uani 1 1 d . . . . .
H25 H 0.578126 0.536667 0.145772 0.016 Uiso 1 1 calc R U . . .
C26 C 0.67309(8) 0.41401(10) 0.15088(8) 0.0133(2) Uani 1 1 d . . . . .
H26 H 0.709784 0.472070 0.168384 0.016 Uiso 1 1 calc R U . . .
C27 C 0.61876(8) 0.41699(10) 0.05634(8) 0.0157(3) Uani 1 1 d . . . . .
H27A H 0.581009 0.360753 0.037710 0.019 Uiso 1 1 calc R U . . .
H27B H 0.584269 0.475969 0.040178 0.019 Uiso 1 1 calc R U . . .
C28 C 0.67252(9) 0.41588(12) 0.01408(9) 0.0207(3) Uani 1 1 d . . . . .
H28A H 0.636315 0.415277 -0.046827 0.025 Uiso 1 1 calc R U . . .
H28B H 0.706920 0.474893 0.029042 0.025 Uiso 1 1 calc R U . . .
C29 C 0.72872(10) 0.32783(12) 0.04042(10) 0.0247(3) Uani 1 1 d . . . . .
H29A H 0.765247 0.330513 0.014980 0.030 Uiso 1 1 calc R U . . .
H29B H 0.694187 0.269083 0.019985 0.030 Uiso 1 1 calc R U . . .
C30 C 0.78208(9) 0.32224(11) 0.13442(9) 0.0194(3) Uani 1 1 d . . . . .
H30A H 0.821400 0.377020 0.154177 0.023 Uiso 1 1 calc R U . . .
H30B H 0.814957 0.262051 0.149544 0.023 Uiso 1 1 calc R U . . .
C31 C 0.72860(8) 0.32467(10) 0.17701(8) 0.0138(3) Uani 1 1 d . . . . .
H31 H 0.691417 0.267036 0.157870 0.017 Uiso 1 1 calc R U . . .
C32 C 0.72324(8) 0.39199(10) 0.42294(8) 0.0157(3) Uani 1 1 d . . . . .
H32A H 0.696523 0.373413 0.456252 0.019 Uiso 1 1 calc R U . . .
H32B H 0.781488 0.369140 0.453121 0.019 Uiso 1 1 calc R U . . .
C33 C 0.72478(9) 0.50211(11) 0.41988(9) 0.0199(3) Uani 1 1 d . . . . .
H33 H 0.666876 0.525083 0.382393 0.024 Uiso 1 1 calc R U . . .
C34 C 0.78015(11) 0.53814(12) 0.38580(11) 0.0285(4) Uani 1 1 d . . . . .
H34A H 0.836321 0.512085 0.419135 0.043 Uiso 1 1 calc R U . . .
H34B H 0.782351 0.608576 0.388101 0.043 Uiso 1 1 calc R U . . .
H34C H 0.757520 0.517009 0.328178 0.043 Uiso 1 1 calc R U . . .
C35 C 0.75369(13) 0.54451(13) 0.50628(11) 0.0344(4) Uani 1 1 d . . . . .
H35A H 0.716576 0.522765 0.527104 0.052 Uiso 1 1 calc R U . . .
H35B H 0.752480 0.614906 0.502974 0.052 Uiso 1 1 calc R U . . .
H35C H 0.810502 0.522982 0.544009 0.052 Uiso 1 1 calc R U . . .
C36 C 0.63147(8) 0.16602(10) 0.26670(9) 0.0167(3) Uani 1 1 d . . . . .
H36A H 0.609568 0.162254 0.206045 0.020 Uiso 1 1 calc R U . . .
H36B H 0.683129 0.127407 0.293762 0.020 Uiso 1 1 calc R U . . .
C37 C 0.56763(9) 0.12263(11) 0.28782(10) 0.0217(3) Uani 1 1 d . . . . .
H37 H 0.520902 0.169595 0.270300 0.026 Uiso 1 1 calc R U . . .
C38 C 0.53162(11) 0.02868(12) 0.24094(12) 0.0335(4) Uani 1 1 d . . . . .
H38A H 0.502302 0.041391 0.181190 0.050 Uiso 1 1 calc R U . . .
H38B H 0.492681 0.001617 0.257477 0.050 Uiso 1 1 calc R U . . .
H38C H 0.576782 -0.017193 0.254099 0.050 Uiso 1 1 calc R U . . .
C39 C 0.60496(11) 0.10666(13) 0.38074(11) 0.0326(4) Uani 1 1 d . . . . .
H39A H 0.652861 0.063408 0.400052 0.049 Uiso 1 1 calc R U . . .
H39B H 0.563096 0.077820 0.392355 0.049 Uiso 1 1 calc R U . . .
H39C H 0.622948 0.168456 0.409630 0.049 Uiso 1 1 calc R U . . .
C40 C 0.83535(8) 0.24128(11) 0.30364(9) 0.0186(3) Uani 1 1 d . . . . .
H40A H 0.877178 0.246356 0.284733 0.022 Uiso 1 1 calc R U . . .
H40B H 0.805625 0.179402 0.283392 0.022 Uiso 1 1 calc R U . . .
C41 C 0.87847(8) 0.24320(11) 0.39711(9) 0.0174(3) Uani 1 1 d . . . . .
C42 C 0.94014(9) 0.31111(11) 0.44103(10) 0.0214(3) Uani 1 1 d . . . . .
H42 H 0.957109 0.354037 0.412028 0.026 Uiso 1 1 calc R U . . .
C43 C 0.97706(9) 0.31660(12) 0.52691(10) 0.0258(3) Uani 1 1 d . . . . .
H43 H 1.018384 0.363873 0.556104 0.031 Uiso 1 1 calc R U . . .
C44 C 0.95383(9) 0.25338(12) 0.57013(10) 0.0245(3) Uani 1 1 d . . . . .
H44 H 0.978922 0.257381 0.628782 0.029 Uiso 1 1 calc R U . . .
C45 C 0.89384(9) 0.18439(11) 0.52724(10) 0.0222(3) Uani 1 1 d . . . . .
H45 H 0.878269 0.140172 0.556536 0.027 Uiso 1 1 calc R U . . .
C46 C 0.85631(9) 0.17980(11) 0.44118(9) 0.0198(3) Uani 1 1 d . . . . .
H46 H 0.814903 0.132547 0.412167 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.2055(9) . ?
In1 N1 2.5164(11) . ?
In1 N2 2.2861(11) . ?
In1 C32 2.1700(14) . ?
In1 C36 2.1764(14) . ?
O1 C15 1.2944(16) . ?
N1 H1 1.0000 . ?
N1 C31 1.4798(17) . ?
N1 C40 1.4829(17) . ?
N2 C25 1.2953(17) . ?
N2 C26 1.4792(17) . ?
C1 H1A 0.9500 . ?
C1 C2 1.378(3) . ?
C1 C6 1.376(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.391(2) . ?
C4 C7 1.5323(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.5422(19) . ?
C7 C9 1.542(2) . ?
C7 C10 1.5330(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3746(19) . ?
C10 C15 1.4450(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4154(19) . ?
C12 C13 1.3713(18) . ?
C12 C22 1.5313(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4185(18) . ?
C14 C15 1.4243(19) . ?
C14 C25 1.4400(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(2) . ?
C16 C21 1.372(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 C20 1.392(2) . ?
C19 C22 1.534(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.538(2) . ?
C22 C24 1.5456(19) . ?
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 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.5332(18) . ?
C26 C31 1.5296(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5285(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5293(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(2) . ?
C33 C35 1.533(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.530(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.529(2) . ?
C37 C39 1.522(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.509(2) . ?
C41 C42 1.394(2) . ?
C41 C46 1.388(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(2) . ?
C46 H46 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
O1 In1 N1 148.14(4) . . ?
O1 In1 N2 78.66(4) . . ?
N2 In1 N1 69.80(4) . . ?
C32 In1 O1 97.49(5) . . ?
C32 In1 N1 98.35(5) . . ?
C32 In1 N2 112.04(5) . . ?
C32 In1 C36 136.55(5) . . ?
C36 In1 O1 94.39(4) . . ?
C36 In1 N1 92.87(5) . . ?
C36 In1 N2 111.24(5) . . ?
C15 O1 In1 123.95(8) . . ?
In1 N1 H1 108.8 . . ?
C31 N1 In1 102.37(7) . . ?
C31 N1 H1 108.8 . . ?
C31 N1 C40 114.45(11) . . ?
C40 N1 In1 113.44(9) . . ?
C40 N1 H1 108.8 . . ?
C25 N2 In1 121.77(9) . . ?
C25 N2 C26 116.11(11) . . ?
C26 N2 In1 119.62(8) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?
C6 C1 C2 119.34(17) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.43(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.04(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 119.88(13) . . ?
C5 C4 C3 117.74(15) . . ?
C5 C4 C7 122.27(14) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.87(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.58(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C7 C8 106.58(11) . . ?
C4 C7 C9 112.97(12) . . ?
C4 C7 C10 109.74(11) . . ?
C9 C7 C8 106.84(12) . . ?
C10 C7 C8 111.91(12) . . ?
C10 C7 C9 108.81(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.54(12) . . ?
C11 C10 C15 119.13(12) . . ?
C15 C10 C7 118.31(12) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.96(12) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C22 118.73(12) . . ?
C13 C12 C11 117.08(12) . . ?
C13 C12 C22 124.18(12) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.91(12) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.66(12) . . ?
C13 C14 C25 115.97(12) . . ?
C15 C14 C25 123.38(12) . . ?
O1 C15 C10 120.39(12) . . ?
O1 C15 C14 122.40(12) . . ?
C14 C15 C10 117.19(12) . . ?
C17 C16 H16 120.3 . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C17 119.36(16) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.25(16) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.35(15) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 120.38(12) . . ?
C20 C19 C18 117.25(14) . . ?
C20 C19 C22 122.27(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.19(16) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.59(16) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C12 C22 C19 110.06(11) . . ?
C12 C22 C23 111.55(11) . . ?
C12 C22 C24 108.19(11) . . ?
C19 C22 C23 107.19(11) . . ?
C19 C22 C24 111.84(12) . . ?
C23 C22 C24 108.03(12) . . ?
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 . . ?
N2 C25 C14 127.95(13) . . ?
N2 C25 H25 116.0 . . ?
C14 C25 H25 116.0 . . ?
N2 C26 H26 108.1 . . ?
N2 C26 C27 113.11(10) . . ?
N2 C26 C31 108.98(11) . . ?
C27 C26 H26 108.1 . . ?
C31 C26 H26 108.1 . . ?
C31 C26 C27 110.32(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.76(11) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.67(12) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.51(13) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.34(12) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
N1 C31 C26 108.07(11) . . ?
N1 C31 C30 115.12(11) . . ?
N1 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C30 C31 C26 110.72(11) . . ?
C30 C31 H31 107.5 . . ?
In1 C32 H32A 107.9 . . ?
In1 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C33 C32 In1 117.72(10) . . ?
C33 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C35 110.44(13) . . ?
C34 C33 C32 111.88(13) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 109.89(13) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 109.0 . . ?
In1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 In1 112.84(9) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37 107.8 . . ?
C38 C37 C36 111.60(13) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 C36 111.23(13) . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 110.33(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 C41 110.56(12) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C42 C41 C40 120.31(14) . . ?
C46 C41 C40 121.17(13) . . ?
C46 C41 C42 118.50(14) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.62(15) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.29(15) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.56(15) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.00(15) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 121.01(14) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 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 -139.80(10) . . . . ?
In1 O1 C15 C14 41.46(17) . . . . ?
In1 N1 C31 C26 59.62(10) . . . . ?
In1 N1 C31 C30 -176.05(10) . . . . ?
In1 N1 C40 C41 -61.75(13) . . . . ?
In1 N2 C25 C14 -17.72(19) . . . . ?
In1 N2 C26 C27 137.22(9) . . . . ?
In1 N2 C26 C31 14.13(13) . . . . ?
In1 C32 C33 C34 -69.65(15) . . . . ?
In1 C32 C33 C35 167.61(11) . . . . ?
In1 C36 C37 C38 165.34(11) . . . . ?
In1 C36 C37 C39 -70.97(14) . . . . ?
N1 C40 C41 C42 -74.78(16) . . . . ?
N1 C40 C41 C46 103.35(15) . . . . ?
N2 C26 C27 C28 179.98(12) . . . . ?
N2 C26 C31 N1 -51.52(13) . . . . ?
N2 C26 C31 C30 -178.45(11) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C2 C3 C4 C7 -177.26(15) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C3 C4 C7 C8 80.76(16) . . . . ?
C3 C4 C7 C9 -162.21(13) . . . . ?
C3 C4 C7 C10 -40.60(17) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C7 C10 C11 123.48(14) . . . . ?
C4 C7 C10 C15 -57.81(15) . . . . ?
C5 C4 C7 C8 -95.24(16) . . . . ?
C5 C4 C7 C9 21.79(18) . . . . ?
C5 C4 C7 C10 143.40(13) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 C4 C5 C6 176.89(14) . . . . ?
C7 C10 C11 C12 -179.13(12) . . . . ?
C7 C10 C15 O1 0.23(18) . . . . ?
C7 C10 C15 C14 179.02(11) . . . . ?
C8 C7 C10 C11 5.39(18) . . . . ?
C8 C7 C10 C15 -175.91(12) . . . . ?
C9 C7 C10 C11 -112.44(14) . . . . ?
C9 C7 C10 C15 66.26(16) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C22 178.71(12) . . . . ?
C11 C10 C15 O1 178.97(12) . . . . ?
C11 C10 C15 C14 -2.23(18) . . . . ?
C11 C12 C13 C14 -1.97(19) . . . . ?
C11 C12 C22 C19 62.56(15) . . . . ?
C11 C12 C22 C23 -178.59(12) . . . . ?
C11 C12 C22 C24 -59.90(16) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C12 C13 C14 C25 -178.29(12) . . . . ?
C13 C12 C22 C19 -118.77(14) . . . . ?
C13 C12 C22 C23 0.08(18) . . . . ?
C13 C12 C22 C24 118.77(14) . . . . ?
C13 C14 C15 O1 179.10(12) . . . . ?
C13 C14 C15 C10 0.33(18) . . . . ?
C13 C14 C25 N2 169.15(13) . . . . ?
C15 C10 C11 C12 2.2(2) . . . . ?
C15 C14 C25 N2 -11.0(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C17 C18 C19 C22 175.94(14) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C22 C12 39.65(18) . . . . ?
C18 C19 C22 C23 -81.83(16) . . . . ?
C18 C19 C22 C24 159.94(14) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C20 C19 C22 C12 -143.99(15) . . . . ?
C20 C19 C22 C23 94.53(17) . . . . ?
C20 C19 C22 C24 -23.7(2) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C22 C12 C13 C14 179.34(12) . . . . ?
C22 C19 C20 C21 -176.12(16) . . . . ?
C25 N2 C26 C27 -60.40(15) . . . . ?
C25 N2 C26 C31 176.50(11) . . . . ?
C25 C14 C15 O1 -0.8(2) . . . . ?
C25 C14 C15 C10 -179.54(12) . . . . ?
C26 N2 C25 C14 -179.69(12) . . . . ?
C26 C27 C28 C29 56.98(16) . . . . ?
C27 C26 C31 N1 -176.27(10) . . . . ?
C27 C26 C31 C30 56.80(14) . . . . ?
C27 C28 C29 C30 -55.70(17) . . . . ?
C28 C29 C30 C31 55.23(18) . . . . ?
C29 C30 C31 N1 -178.60(12) . . . . ?
C29 C30 C31 C26 -55.67(16) . . . . ?
C31 N1 C40 C41 -178.73(11) . . . . ?
C31 C26 C27 C28 -57.67(15) . . . . ?
C40 N1 C31 C26 -177.21(11) . . . . ?
C40 N1 C31 C30 -52.88(16) . . . . ?
C40 C41 C42 C43 176.59(13) . . . . ?
C40 C41 C46 C45 -177.32(13) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C41 C46 C45 0.8(2) . . . . ?
C42 C43 C44 C45 0.3(2) . . . . ?
C43 C44 C45 C46 -1.0(2) . . . . ?
C44 C45 C46 C41 0.5(2) . . . . ?
C46 C41 C42 C43 -1.6(2) . . . . ?

_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_Complex1c
_database_code_depnum_ccdc_archive 'CCDC 1987634'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H60 In N3 O'
_chemical_formula_sum            'C45 H60 In N3 O'
_chemical_formula_weight         773.78
_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'
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                   18.3804(16)
_cell_length_b                   13.9887(12)
_cell_length_c                   18.328(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.839(2)
_cell_angle_gamma                90
_cell_volume                     4087.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.503
_cell_measurement_theta_min      2.555
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0473 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      100
_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 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10757
_reflns_number_total             12413
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.077
_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)+(0.0208P)²+5.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0792
_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.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44),
  C45(H45)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_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 0.35207(2) 0.31509(2) 0.69185(2) 0.01203(4) Uani 1 1 d . . . . .
O1 O 0.25764(8) 0.35384(9) 0.72787(8) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.50264(9) 0.31827(11) 0.72714(9) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.513370 0.378609 0.704768 0.019 Uiso 1 1 calc R U . . .
N2 N 0.42791(9) 0.41374(11) 0.80414(9) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.41259(14) 0.17262(14) 0.55559(14) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.11843(14) 0.15982(16) 0.82668(16) 0.0315(5) Uani 1 1 d . . . . .
H1A H 0.125083 0.107753 0.862775 0.038 Uiso 1 1 calc R U . . .
C2 C 0.09060(13) 0.14437(15) 0.74268(16) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.077643 0.081292 0.720667 0.034 Uiso 1 1 calc R U . . .
C3 C 0.08124(12) 0.22074(14) 0.68952(13) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.061868 0.208879 0.631680 0.026 Uiso 1 1 calc R U . . .
C4 C 0.09985(11) 0.31387(13) 0.72000(11) 0.0152(3) Uani 1 1 d . . . . .
C5 C 0.12695(13) 0.32842(14) 0.80508(13) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.138993 0.391448 0.827294 0.028 Uiso 1 1 calc R U . . .
C6 C 0.13661(15) 0.25208(17) 0.85795(14) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.155811 0.263415 0.915826 0.039 Uiso 1 1 calc R U . . .
C7 C 0.08602(11) 0.40006(12) 0.66266(11) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.08193(12) 0.37198(15) 0.57945(12) 0.0205(4) Uani 1 1 d . . . . .
H8A H 0.079530 0.429888 0.548229 0.031 Uiso 1 1 calc R U . . .
H8B H 0.031708 0.333252 0.545661 0.031 Uiso 1 1 calc R U . . .
H8C H 0.131957 0.334948 0.591519 0.031 Uiso 1 1 calc R U . . .
C9 C -0.00013(11) 0.44228(14) 0.64001(13) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.000837 0.463684 0.691394 0.029 Uiso 1 1 calc R U . . .
H9B H -0.043497 0.393275 0.612271 0.029 Uiso 1 1 calc R U . . .
H9C H -0.012520 0.496715 0.601942 0.029 Uiso 1 1 calc R U . . .
C10 C 0.15694(10) 0.47245(12) 0.70889(10) 0.0125(3) Uani 1 1 d . . . . .
C11 C 0.14217(11) 0.56626(12) 0.72054(11) 0.0138(3) Uani 1 1 d . . . . .
H11 H 0.085596 0.586179 0.698115 0.017 Uiso 1 1 calc R U . . .
C12 C 0.20622(11) 0.63472(12) 0.76391(11) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.28753(10) 0.60440(12) 0.79577(10) 0.0126(3) Uani 1 1 d . . . . .
H13 H 0.332009 0.648015 0.826976 0.015 Uiso 1 1 calc R U . . .
C14 C 0.30695(10) 0.50963(12) 0.78334(10) 0.0119(3) Uani 1 1 d . . . . .
C15 C 0.24213(10) 0.44135(12) 0.73935(10) 0.0118(3) Uani 1 1 d . . . . .
C16 C 0.03676(13) 0.87774(14) 0.53351(13) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.006443 0.910440 0.481392 0.031 Uiso 1 1 calc R U . . .
C17 C 0.01744(15) 0.89156(16) 0.59643(14) 0.0315(5) Uani 1 1 d . . . . .
H17 H -0.027062 0.933408 0.587189 0.038 Uiso 1 1 calc R U . . .
C18 C 0.06233(14) 0.84498(15) 0.67317(13) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.048100 0.855477 0.715764 0.032 Uiso 1 1 calc R U . . .
C19 C 0.12770(11) 0.78327(12) 0.68866(11) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.14595(12) 0.76893(14) 0.62408(12) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.189915 0.726526 0.632734 0.023 Uiso 1 1 calc R U . . .
C21 C 0.10091(13) 0.81560(15) 0.54736(13) 0.0229(4) Uani 1 1 d . . . . .
H21 H 0.114252 0.804768 0.504179 0.028 Uiso 1 1 calc R U . . .
C22 C 0.18190(11) 0.73589(12) 0.77496(11) 0.0139(3) Uani 1 1 d . . . . .
C23 C 0.25943(12) 0.80003(13) 0.82437(12) 0.0178(3) Uani 1 1 d . . . . .
H23A H 0.289565 0.806100 0.793028 0.027 Uiso 1 1 calc R U . . .
H23B H 0.296522 0.771382 0.879479 0.027 Uiso 1 1 calc R U . . .
H23C H 0.241550 0.863439 0.832032 0.027 Uiso 1 1 calc R U . . .
C24 C 0.13517(12) 0.72966(14) 0.82510(12) 0.0198(4) Uani 1 1 d . . . . .
H24A H 0.168290 0.691673 0.876100 0.030 Uiso 1 1 calc R U . . .
H24B H 0.080477 0.699206 0.790379 0.030 Uiso 1 1 calc R U . . .
H24C H 0.127025 0.794140 0.840705 0.030 Uiso 1 1 calc R U . . .
C25 C 0.39462(10) 0.48883(12) 0.81730(10) 0.0126(3) Uani 1 1 d . . . . .
H25 H 0.432726 0.535759 0.853771 0.015 Uiso 1 1 calc R U . . .
C26 C 0.52071(10) 0.41226(13) 0.84679(10) 0.0139(3) Uani 1 1 d . . . . .
H26 H 0.539587 0.469130 0.827522 0.017 Uiso 1 1 calc R U . . .
C27 C 0.56228(11) 0.41643(14) 0.94287(11) 0.0177(3) Uani 1 1 d . . . . .
H27A H 0.544422 0.475256 0.959655 0.021 Uiso 1 1 calc R U . . .
H27B H 0.544291 0.360746 0.963335 0.021 Uiso 1 1 calc R U . . .
C28 C 0.65775(12) 0.41584(17) 0.98259(12) 0.0243(4) Uani 1 1 d . . . . .
H28A H 0.675942 0.473641 0.964816 0.029 Uiso 1 1 calc R U . . .
H28B H 0.683983 0.417224 1.044624 0.029 Uiso 1 1 calc R U . . .
C29 C 0.68653(13) 0.32682(18) 0.95604(13) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.673248 0.269363 0.978752 0.035 Uiso 1 1 calc R U . . .
H29B H 0.748096 0.329309 0.979970 0.035 Uiso 1 1 calc R U . . .
C30 C 0.64395(12) 0.31903(16) 0.86051(12) 0.0230(4) Uani 1 1 d . . . . .
H30A H 0.660784 0.258362 0.845266 0.028 Uiso 1 1 calc R U . . .
H30B H 0.662801 0.372376 0.838433 0.028 Uiso 1 1 calc R U . . .
C31 C 0.54840(11) 0.32207(13) 0.81998(11) 0.0160(3) Uani 1 1 d . . . . .
H31 H 0.530726 0.265591 0.840869 0.019 Uiso 1 1 calc R U . . .
C32 C 0.35873(12) 0.16570(13) 0.72731(12) 0.0180(3) Uani 1 1 d . . . . .
H32A H 0.380781 0.127708 0.696975 0.022 Uiso 1 1 calc R U . . .
H32B H 0.398546 0.159191 0.788325 0.022 Uiso 1 1 calc R U . . .
C33 C 0.27359(13) 0.12521(14) 0.70770(14) 0.0228(4) Uani 1 1 d . . . . .
H33 H 0.246441 0.172459 0.727601 0.027 Uiso 1 1 calc R U . . .
C34 C 0.28249(18) 0.03074(16) 0.75348(19) 0.0397(6) Uani 1 1 d . . . . .
H34A H 0.313388 -0.015160 0.738753 0.060 Uiso 1 1 calc R U . . .
H34B H 0.226685 0.005162 0.736658 0.060 Uiso 1 1 calc R U . . .
H34C H 0.313086 0.041717 0.814363 0.060 Uiso 1 1 calc R U . . .
C35 C 0.21666(15) 0.11221(18) 0.61336(16) 0.0352(5) Uani 1 1 d . . . . .
H35A H 0.207781 0.174146 0.585169 0.053 Uiso 1 1 calc R U . . .
H35B H 0.162593 0.086173 0.602251 0.053 Uiso 1 1 calc R U . . .
H35C H 0.242965 0.067939 0.591935 0.053 Uiso 1 1 calc R U . . .
C36 C 0.29792(12) 0.39335(13) 0.57407(11) 0.0169(3) Uani 1 1 d . . . . .
H36A H 0.324604 0.369997 0.541981 0.020 Uiso 1 1 calc R U . . .
H36B H 0.237668 0.376648 0.541187 0.020 Uiso 1 1 calc R U . . .
C37 C 0.30496(12) 0.50281(14) 0.57849(12) 0.0203(4) Uani 1 1 d . . . . .
H37 H 0.286828 0.525855 0.618626 0.024 Uiso 1 1 calc R U . . .
C38 C 0.39469(13) 0.53633(15) 0.61055(14) 0.0273(4) Uani 1 1 d . . . . .
H38A H 0.430181 0.515187 0.668827 0.041 Uiso 1 1 calc R U . . .
H38B H 0.395834 0.606265 0.608108 0.041 Uiso 1 1 calc R U . . .
H38C H 0.415777 0.509105 0.575351 0.041 Uiso 1 1 calc R U . . .
C39 C 0.24683(15) 0.54692(17) 0.49260(14) 0.0344(5) Uani 1 1 d . . . . .
H39A H 0.263563 0.525379 0.452198 0.052 Uiso 1 1 calc R U . . .
H39B H 0.250609 0.616768 0.497036 0.052 Uiso 1 1 calc R U . . .
H39C H 0.188963 0.526966 0.473381 0.052 Uiso 1 1 calc R U . . .
C40 C 0.52471(13) 0.23556(15) 0.69163(12) 0.0220(4) Uani 1 1 d . . . . .
H40A H 0.513062 0.175393 0.712396 0.026 Uiso 1 1 calc R U . . .
H40B H 0.585298 0.237408 0.710144 0.026 Uiso 1 1 calc R U . . .
C41 C 0.47429(13) 0.23821(15) 0.59701(12) 0.0223(4) Uani 1 1 d . . . . .
C42 C 0.36571(16) 0.17775(17) 0.47217(17) 0.0347(5) Uani 1 1 d . . . . .
H42 H 0.323194 0.131304 0.443076 0.042 Uiso 1 1 calc R U . . .
C43 C 0.37752(14) 0.24879(17) 0.42725(13) 0.0284(4) Uani 1 1 d . . . . .
H43 H 0.342404 0.252897 0.367968 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44109(16) 0.31384(17) 0.46964(14) 0.0314(5) Uani 1 1 d . . . . .
H44 H 0.451016 0.362421 0.439424 0.038 Uiso 1 1 calc R U . . .
C45 C 0.49015(14) 0.30863(15) 0.55547(13) 0.0249(4) Uani 1 1 d . . . . .
H45 H 0.534230 0.353157 0.585292 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.2094(12) . ?
In1 N1 2.5097(15) . ?
In1 N2 2.2865(15) . ?
In1 C32 2.1737(18) . ?
In1 C36 2.1706(17) . ?
O1 C15 1.298(2) . ?
N1 H1 1.0000 . ?
N1 C31 1.477(2) . ?
N1 C40 1.480(2) . ?
N2 C25 1.297(2) . ?
N2 C26 1.481(2) . ?
N3 C41 1.359(3) . ?
N3 C42 1.332(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.377(4) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 C5 1.396(3) . ?
C4 C7 1.535(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.540(3) . ?
C7 C9 1.541(2) . ?
C7 C10 1.531(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.378(2) . ?
C10 C15 1.443(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(2) . ?
C12 C13 1.373(2) . ?
C12 C22 1.528(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(2) . ?
C14 C15 1.423(2) . ?
C14 C25 1.439(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C16 C21 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 C20 1.396(3) . ?
C19 C22 1.538(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.540(2) . ?
C22 C24 1.541(2) . ?
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 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.533(2) . ?
C26 C31 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.530(3) . ?
C33 C35 1.522(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.535(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.523(3) . ?
C37 C39 1.525(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.506(3) . ?
C41 C45 1.362(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(3) . ?
C45 H45 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
O1 In1 N1 148.01(5) . . ?
O1 In1 N2 78.51(5) . . ?
N2 In1 N1 69.95(5) . . ?
C32 In1 O1 94.72(6) . . ?
C32 In1 N1 92.82(6) . . ?
C32 In1 N2 113.12(6) . . ?
C36 In1 O1 97.69(6) . . ?
C36 In1 N1 98.54(6) . . ?
C36 In1 N2 111.30(6) . . ?
C36 In1 C32 135.39(7) . . ?
C15 O1 In1 123.26(10) . . ?
In1 N1 H1 109.1 . . ?
C31 N1 In1 102.73(10) . . ?
C31 N1 H1 109.1 . . ?
C31 N1 C40 114.29(14) . . ?
C40 N1 In1 112.41(12) . . ?
C40 N1 H1 109.1 . . ?
C25 N2 In1 121.56(11) . . ?
C25 N2 C26 116.04(15) . . ?
C26 N2 In1 119.53(11) . . ?
C42 N3 C41 119.2(2) . . ?
C2 C1 H1A 120.4 . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 H1A 120.4 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.70(17) . . ?
C3 C4 C7 122.45(17) . . ?
C5 C4 C7 119.72(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C8 112.80(15) . . ?
C4 C7 C9 106.46(14) . . ?
C8 C7 C9 107.07(15) . . ?
C10 C7 C4 109.59(14) . . ?
C10 C7 C8 108.98(14) . . ?
C10 C7 C9 111.94(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.44(15) . . ?
C11 C10 C15 119.12(15) . . ?
C15 C10 C7 118.42(15) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.94(16) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C22 118.99(15) . . ?
C13 C12 C11 117.06(15) . . ?
C13 C12 C22 123.92(15) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.82(16) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 120.72(15) . . ?
C13 C14 C25 115.85(15) . . ?
C15 C14 C25 123.43(15) . . ?
O1 C15 C10 120.34(15) . . ?
O1 C15 C14 122.37(15) . . ?
C14 C15 C10 117.27(15) . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C21 119.05(19) . . ?
C21 C16 H16 120.5 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.67(17) . . ?
C18 C19 C22 121.98(17) . . ?
C20 C19 C22 120.27(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(18) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.35(19) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C12 C22 C19 110.20(14) . . ?
C12 C22 C23 111.81(14) . . ?
C12 C22 C24 108.26(14) . . ?
C19 C22 C23 106.85(14) . . ?
C19 C22 C24 111.69(15) . . ?
C23 C22 C24 108.03(15) . . ?
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 . . ?
N2 C25 C14 127.85(16) . . ?
N2 C25 H25 116.1 . . ?
C14 C25 H25 116.1 . . ?
N2 C26 H26 108.3 . . ?
N2 C26 C27 112.99(14) . . ?
N2 C26 C31 108.77(14) . . ?
C27 C26 H26 108.3 . . ?
C31 C26 H26 108.3 . . ?
C31 C26 C27 110.18(14) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.16(15) . . ?
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 110.54(17) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.31(17) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.40(16) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N1 C31 C26 108.06(14) . . ?
N1 C31 C30 114.61(15) . . ?
N1 C31 H31 107.8 . . ?
C26 C31 H31 107.8 . . ?
C30 C31 C26 110.61(16) . . ?
C30 C31 H31 107.8 . . ?
In1 C32 H32A 109.0 . . ?
In1 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 In1 112.77(12) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33 107.9 . . ?
C32 C33 C34 111.93(18) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 C32 110.84(17) . . ?
C35 C33 H33 107.9 . . ?
C35 C33 C34 110.20(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 107.9 . . ?
In1 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 In1 117.75(13) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C36 C37 H37 108.1 . . ?
C38 C37 C36 111.96(16) . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 109.97(17) . . ?
C39 C37 C36 110.59(17) . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.7 . . ?
N1 C40 H40B 109.7 . . ?
N1 C40 C41 109.93(15) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
N3 C41 C40 119.39(19) . . ?
N3 C41 C45 121.81(19) . . ?
C45 C41 C40 118.76(19) . . ?
N3 C42 H42 119.3 . . ?
N3 C42 C43 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(2) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C41 C45 C44 118.6(2) . . ?
C41 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?

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 138.89(13) . . . . ?
In1 O1 C15 C14 -42.5(2) . . . . ?
In1 N1 C31 C26 -59.46(14) . . . . ?
In1 N1 C31 C30 176.72(14) . . . . ?
In1 N1 C40 C41 63.03(18) . . . . ?
In1 N2 C25 C14 18.4(2) . . . . ?
In1 N2 C26 C27 -138.15(13) . . . . ?
In1 N2 C26 C31 -15.47(17) . . . . ?
In1 C32 C33 C34 -164.58(15) . . . . ?
In1 C32 C33 C35 71.95(19) . . . . ?
In1 C36 C37 C38 70.4(2) . . . . ?
In1 C36 C37 C39 -166.57(15) . . . . ?
N1 C40 C41 N3 -109.3(2) . . . . ?
N1 C40 C41 C45 68.5(2) . . . . ?
N2 C26 C27 C28 -179.33(16) . . . . ?
N2 C26 C31 N1 52.07(18) . . . . ?
N2 C26 C31 C30 178.27(14) . . . . ?
N3 C41 C45 C44 1.2(3) . . . . ?
N3 C42 C43 C44 2.2(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C7 -176.76(17) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C7 C8 -21.2(2) . . . . ?
C3 C4 C7 C9 96.0(2) . . . . ?
C3 C4 C7 C10 -142.79(17) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C7 C10 C11 -123.62(17) . . . . ?
C4 C7 C10 C15 58.0(2) . . . . ?
C5 C4 C7 C8 163.07(17) . . . . ?
C5 C4 C7 C9 -79.8(2) . . . . ?
C5 C4 C7 C10 41.5(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C7 C4 C5 C6 177.22(19) . . . . ?
C7 C10 C11 C12 179.12(16) . . . . ?
C7 C10 C15 O1 -0.3(2) . . . . ?
C7 C10 C15 C14 -178.96(14) . . . . ?
C8 C7 C10 C11 112.51(18) . . . . ?
C8 C7 C10 C15 -65.89(19) . . . . ?
C9 C7 C10 C11 -5.7(2) . . . . ?
C9 C7 C10 C15 175.86(15) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C22 -178.17(16) . . . . ?
C11 C10 C15 O1 -178.78(15) . . . . ?
C11 C10 C15 C14 2.6(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C11 C12 C22 C19 -62.00(19) . . . . ?
C11 C12 C22 C23 179.32(15) . . . . ?
C11 C12 C22 C24 60.4(2) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C12 C13 C14 C25 177.58(16) . . . . ?
C13 C12 C22 C19 119.94(18) . . . . ?
C13 C12 C22 C23 1.3(2) . . . . ?
C13 C12 C22 C24 -117.64(18) . . . . ?
C13 C14 C15 O1 -179.02(15) . . . . ?
C13 C14 C15 C10 -0.4(2) . . . . ?
C13 C14 C25 N2 -168.93(16) . . . . ?
C15 C10 C11 C12 -2.5(3) . . . . ?
C15 C14 C25 N2 10.7(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C22 176.0(2) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C18 C19 C22 C12 144.25(18) . . . . ?
C18 C19 C22 C23 -94.1(2) . . . . ?
C18 C19 C22 C24 23.9(2) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C20 C19 C22 C12 -39.1(2) . . . . ?
C20 C19 C22 C23 82.6(2) . . . . ?
C20 C19 C22 C24 -159.45(17) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C22 C12 C13 C14 -179.61(15) . . . . ?
C22 C19 C20 C21 -176.11(17) . . . . ?
C25 N2 C26 C27 60.7(2) . . . . ?
C25 N2 C26 C31 -176.58(14) . . . . ?
C25 C14 C15 O1 1.3(3) . . . . ?
C25 C14 C15 C10 179.93(15) . . . . ?
C26 N2 C25 C14 179.11(16) . . . . ?
C26 C27 C28 C29 -58.1(2) . . . . ?
C27 C26 C31 N1 176.44(14) . . . . ?
C27 C26 C31 C30 -57.36(19) . . . . ?
C27 C28 C29 C30 56.2(2) . . . . ?
C28 C29 C30 C31 -55.0(2) . . . . ?
C29 C30 C31 N1 177.97(17) . . . . ?
C29 C30 C31 C26 55.5(2) . . . . ?
C31 N1 C40 C41 179.62(16) . . . . ?
C31 C26 C27 C28 58.8(2) . . . . ?
C40 N1 C31 C26 178.48(15) . . . . ?
C40 N1 C31 C30 54.7(2) . . . . ?
C40 C41 C45 C44 -176.55(19) . . . . ?
C41 N3 C42 C43 -1.0(3) . . . . ?
C42 N3 C41 C40 177.09(19) . . . . ?
C42 N3 C41 C45 -0.7(3) . . . . ?
C42 C43 C44 C45 -1.6(3) . . . . ?
C43 C44 C45 C41 -0.1(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_Complex2bTHF
_database_code_depnum_ccdc_archive 'CCDC 1987636'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-29
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 In N2 O4, C32 H12 B F24, 2(C4 H8 O)'
_chemical_formula_sum            'C88 H92 B F24 In N2 O6'
_chemical_formula_weight         1855.26
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.616(3)
_cell_length_b                   13.343(3)
_cell_length_c                   26.255(5)
_cell_angle_alpha                80.163(3)
_cell_angle_beta                 76.369(3)
_cell_angle_gamma                85.869(3)
_cell_volume                     4229.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 180047 reflections, Rint = 0.2262
 (72648 with I > 3sig(I), Rint = 0.1951)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            18759
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.280
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14576
_reflns_number_total             18759
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.236
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         18759
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.044
_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)+(0.0854P)²+20.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C40B \\sim N1-C40A
 with sigma of 0.02
 C41-C40B \\sim C41-C40A
 with sigma of 0.02
 C28-C29A \\sim C28-C29B
 with sigma of 0.02
 C30-C29A \\sim C30-C29B
 with sigma of 0.02
 N2-C26B \\sim N2-C26A
 with sigma of 0.02
 C27-C26B \\sim C27-C26A
 with sigma of 0.02
 C31-C26B \\sim C31-C26A
 with sigma of 0.02
 F24A-C80 \\sim F24B-C80
 with sigma of 0.02
 F22A-C80 \\sim F22B-C80
 with sigma of 0.02
 C80-F23A \\sim C80-F23B
 with sigma of 0.02
 F22A-F23A \\sim F22A-F24A \\sim F22B-F23B \\sim F22B-F24B \\sim F23A-F24A
\\sim F23B-F24B
 with sigma of 0.04
 C80-F22A \\sim C80-F22B \\sim C80-F23A \\sim C80-F23B \\sim C80-F24A \\sim
C80-F24B \\sim C80-C75
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F22A, F23A, F24A, C75, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F22B, F23B, F24B, C75, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C40A)=Sof(H40A)=Sof(H40B)=1-FVAR(1)
 Sof(C40B)=Sof(H40C)=Sof(H40D)=FVAR(1)
 Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H30A)=Sof(H30B)=FVAR(2)
 Sof(C26A)=Sof(H26A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(C26B)=Sof(H26B)=Sof(H27A)=Sof(H27B)=FVAR(3)
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(4)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C26A(H26A), C26B(H26B), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C27(H27A,
 H27B), C27(H27C,H27D), C28(H28A,H28B), C28(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30(H30A,H30B), C30(H30C,H30D), C32(H32A,H32B), C40A(H40A,
 H40B), C40B(H40C,H40D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
  C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44),
  C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66),
 C68(H68), C70(H70), C74(H74), C76(H76), C78(H78)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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 0.16846(3) 0.66142(2) 0.75253(2) 0.02711(11) Uani 1 1 d . . . . .
O1 O 0.2450(3) 0.6717(2) 0.67053(13) 0.0289(7) Uani 1 1 d . . . . .
O2 O 0.0597(4) 0.6095(3) 0.96174(17) 0.0477(10) Uani 1 1 d . . . . .
O3 O 0.0754(3) 0.8183(3) 0.72778(18) 0.0479(10) Uani 1 1 d . . . . .
O4 O 0.2973(3) 0.5289(3) 0.76612(15) 0.0356(8) Uani 1 1 d . . . . .
N1 N 0.1501(3) 0.6837(3) 0.84564(17) 0.0309(9) Uani 1 1 d D . . . .
N2 N 0.2889(4) 0.7704(3) 0.75273(19) 0.0385(11) Uani 1 1 d D . . . .
C0AA C -0.0357(5) 0.8543(5) 0.7445(3) 0.0577(17) Uani 1 1 d . . . . .
H0AA H -0.040292 0.905767 0.768124 0.069 Uiso 1 1 calc R U . . .
H0AB H -0.082984 0.797386 0.763784 0.069 Uiso 1 1 calc R U . . .
C1 C 0.2467(5) 0.3292(4) 0.6247(2) 0.0408(13) Uani 1 1 d . . . . .
H1 H 0.234567 0.259190 0.638151 0.049 Uiso 1 1 calc R U . . .
C1AA C -0.0706(6) 0.9020(6) 0.6929(3) 0.066(2) Uani 1 1 d . . . . .
H1AA H -0.112529 0.853445 0.681454 0.079 Uiso 1 1 calc R U . . .
H1AB H -0.116044 0.964703 0.697918 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1604(5) 0.3966(4) 0.6220(2) 0.0410(13) Uani 1 1 d . . . . .
H2 H 0.087935 0.373367 0.633791 0.049 Uiso 1 1 calc R U . . .
C2AA C 0.0327(7) 0.9253(8) 0.6535(3) 0.076(2) Uani 1 1 d . . . . .
H2AA H 0.037132 0.999551 0.640973 0.092 Uiso 1 1 calc R U . . .
H2AB H 0.037521 0.890642 0.622506 0.092 Uiso 1 1 calc R U . . .
C3 C 0.1782(4) 0.4988(4) 0.6021(2) 0.0367(12) Uani 1 1 d . . . . .
H3 H 0.117603 0.544541 0.599790 0.044 Uiso 1 1 calc R U . . .
C3AA C 0.1225(5) 0.8880(5) 0.6806(3) 0.0524(16) Uani 1 1 d . . . . .
H3AA H 0.180756 0.852865 0.656958 0.063 Uiso 1 1 calc R U . . .
H3AB H 0.154576 0.945712 0.690280 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2824(4) 0.5350(4) 0.5858(2) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.3683(5) 0.4654(4) 0.5889(2) 0.0368(12) Uani 1 1 d . . . . .
H5 H 0.440980 0.488141 0.577819 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3504(5) 0.3635(4) 0.6079(2) 0.0422(13) Uani 1 1 d . . . . .
H6 H 0.410774 0.317056 0.609158 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3080(4) 0.6455(4) 0.5613(2) 0.0317(11) Uani 1 1 d . . . . .
C8 C 0.3627(5) 0.6459(4) 0.5029(2) 0.0434(13) Uani 1 1 d . . . . .
H8A H 0.383666 0.715246 0.486118 0.065 Uiso 1 1 calc R U . . .
H8B H 0.311599 0.622100 0.484961 0.065 Uiso 1 1 calc R U . . .
H8C H 0.427846 0.600719 0.499962 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2052(5) 0.7155(4) 0.5631(2) 0.0369(12) Uani 1 1 d . . . . .
H9A H 0.163988 0.712520 0.599914 0.055 Uiso 1 1 calc R U . . .
H9B H 0.159545 0.692988 0.541996 0.055 Uiso 1 1 calc R U . . .
H9C H 0.226650 0.785597 0.548408 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3842(4) 0.6862(3) 0.5910(2) 0.0286(10) Uani 1 1 d . . . . .
C11 C 0.4902(4) 0.7091(3) 0.5667(2) 0.0296(10) Uani 1 1 d . . . . .
H11 H 0.515786 0.699566 0.530738 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5635(4) 0.7458(3) 0.5915(2) 0.0287(10) Uani 1 1 d . . . . .
C13 C 0.5233(4) 0.7653(4) 0.6415(2) 0.0311(10) Uani 1 1 d . . . . .
H13 H 0.569745 0.793545 0.658689 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4149(4) 0.7451(4) 0.66897(19) 0.0284(10) Uani 1 1 d . . . . .
C15 C 0.3440(4) 0.6983(3) 0.6453(2) 0.0276(10) Uani 1 1 d . . . . .
C16 C 0.6672(5) 1.0273(4) 0.4393(2) 0.0390(12) Uani 1 1 d . . . . .
H16 H 0.662628 1.084977 0.412976 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6278(5) 1.0329(4) 0.4926(2) 0.0396(12) Uani 1 1 d . . . . .
H17 H 0.596398 1.095220 0.502964 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6333(4) 0.9502(4) 0.5304(2) 0.0345(11) Uani 1 1 d . . . . .
H18 H 0.604931 0.955871 0.566685 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6801(4) 0.8566(4) 0.5170(2) 0.0305(10) Uani 1 1 d . . . . .
C20 C 0.7203(4) 0.8519(4) 0.4635(2) 0.0339(11) Uani 1 1 d . . . . .
H20 H 0.753259 0.790211 0.453000 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7132(5) 0.9363(4) 0.4251(2) 0.0385(12) Uani 1 1 d . . . . .
H21 H 0.740309 0.931186 0.388667 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6813(4) 0.7660(4) 0.5607(2) 0.0331(11) Uani 1 1 d . . . . .
C23 C 0.7333(5) 0.6698(4) 0.5387(3) 0.0444(14) Uani 1 1 d . . . . .
H23A H 0.731198 0.613195 0.568080 0.067 Uiso 1 1 calc R U . . .
H23B H 0.809203 0.682391 0.520012 0.067 Uiso 1 1 calc R U . . .
H23C H 0.692559 0.652685 0.514050 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7521(4) 0.7918(5) 0.5971(2) 0.0439(14) Uani 1 1 d . . . . .
H24A H 0.722302 0.853699 0.611480 0.066 Uiso 1 1 calc R U . . .
H24B H 0.827079 0.802879 0.576528 0.066 Uiso 1 1 calc R U . . .
H24C H 0.751849 0.735283 0.626363 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3794(5) 0.7830(4) 0.7182(2) 0.0381(12) Uani 1 1 d . . . . .
H25 H 0.430294 0.823081 0.726582 0.046 Uiso 1 1 calc R U . . .
C26A C 0.2461(10) 0.8363(7) 0.7956(4) 0.026(3) Uani 0.58(3) 1 d D . P A 2
H26A H 0.179580 0.872112 0.785839 0.032 Uiso 0.58(3) 1 calc R U P A 2
C26B C 0.2945(13) 0.8081(10) 0.8038(4) 0.026(4) Uani 0.42(3) 1 d D . P A 1
H26B H 0.359883 0.771782 0.814551 0.031 Uiso 0.42(3) 1 calc R U P A 1
C27 C 0.3197(5) 0.9193(4) 0.7934(2) 0.0384(12) Uani 1 1 d D . . . .
H27A H 0.399149 0.925834 0.778696 0.046 Uiso 0.42(3) 1 calc R U P A 1
H27B H 0.282167 0.954118 0.765821 0.046 Uiso 0.42(3) 1 calc R U P A 1
H27C H 0.319927 0.968986 0.760750 0.046 Uiso 0.58(3) 1 calc R U P A 2
H27D H 0.394890 0.890431 0.791137 0.046 Uiso 0.58(3) 1 calc R U P A 2
C28 C 0.2879(5) 0.9740(4) 0.8405(2) 0.0418(13) Uani 1 1 d D . . . .
H28A H 0.352349 1.010186 0.842468 0.050 Uiso 0.63(2) 1 calc R U P B 1
H28B H 0.230934 1.026395 0.833920 0.050 Uiso 0.63(2) 1 calc R U P B 1
H28C H 0.349312 0.965632 0.858594 0.050 Uiso 0.37(2) 1 calc R U P B 2
H28D H 0.279941 1.047532 0.827103 0.050 Uiso 0.37(2) 1 calc R U P B 2
C29A C 0.2472(9) 0.9123(8) 0.8926(4) 0.046(3) Uani 0.63(2) 1 d D . P B 1
H29A H 0.206775 0.957697 0.917242 0.055 Uiso 0.63(2) 1 calc R U P B 1
H29B H 0.310536 0.881769 0.906645 0.055 Uiso 0.63(2) 1 calc R U P B 1
C29B C 0.1903(11) 0.9444(8) 0.8796(5) 0.024(4) Uani 0.37(2) 1 d D . P B 2
H29C H 0.126667 0.977937 0.866936 0.029 Uiso 0.37(2) 1 calc R U P B 2
H29D H 0.192156 0.969566 0.912786 0.029 Uiso 0.37(2) 1 calc R U P B 2
C30 C 0.1742(4) 0.8287(4) 0.8924(2) 0.0322(11) Uani 1 1 d D . . . .
H30A H 0.172826 0.777822 0.924715 0.039 Uiso 0.63(2) 1 calc R U P B 1
H30B H 0.099156 0.857750 0.894430 0.039 Uiso 0.63(2) 1 calc R U P B 1
H30C H 0.217828 0.798640 0.918346 0.039 Uiso 0.37(2) 1 calc R U P B 2
H30D H 0.096491 0.816390 0.909395 0.039 Uiso 0.37(2) 1 calc R U P B 2
C31 C 0.2059(7) 0.7752(5) 0.8451(3) 0.064(2) Uani 1 1 d D . . . .
C32 C 0.0295(6) 0.5686(5) 0.7754(3) 0.0554(17) Uani 1 1 d . . . . .
H32A H 0.044019 0.513186 0.803437 0.066 Uiso 1 1 calc R U . . .
H32B H -0.032144 0.610668 0.792558 0.066 Uiso 1 1 calc R U . . .
C33 C -0.0107(6) 0.5203(5) 0.7374(3) 0.0578(18) Uani 1 1 d . . . . .
H33 H 0.050978 0.480206 0.717929 0.069 Uiso 1 1 calc R U . . .
C34 C -0.0522(6) 0.6013(5) 0.6970(3) 0.0560(17) Uani 1 1 d . . . . .
H34A H -0.119523 0.634129 0.714779 0.084 Uiso 1 1 calc R U . . .
H34B H -0.066903 0.568951 0.668659 0.084 Uiso 1 1 calc R U . . .
H34C H 0.003286 0.652468 0.681761 0.084 Uiso 1 1 calc R U . . .
C35 C -0.1028(7) 0.4471(6) 0.7670(3) 0.070(2) Uani 1 1 d . . . . .
H35A H -0.076439 0.396967 0.793532 0.105 Uiso 1 1 calc R U . . .
H35B H -0.124995 0.411866 0.741553 0.105 Uiso 1 1 calc R U . . .
H35C H -0.165488 0.485935 0.784748 0.105 Uiso 1 1 calc R U . . .
C40A C 0.161(2) 0.5863(8) 0.8795(4) 0.040(5) Uani 0.51(4) 1 d D . P C 2
H40A H 0.227926 0.549830 0.863110 0.049 Uiso 0.51(4) 1 calc R U P C 2
H40B H 0.097998 0.544453 0.880993 0.049 Uiso 0.51(4) 1 calc R U P C 2
C40B C 0.210(2) 0.6036(15) 0.8764(5) 0.044(5) Uani 0.49(4) 1 d D . P C 1
H40C H 0.288290 0.619494 0.867608 0.053 Uiso 0.49(4) 1 calc R U P C 1
H40D H 0.203878 0.536956 0.865696 0.053 Uiso 0.49(4) 1 calc R U P C 1
C41 C 0.1654(6) 0.5962(4) 0.9361(2) 0.0470(15) Uani 1 1 d D . . . .
C42 C 0.2305(6) 0.5900(5) 0.9701(3) 0.0519(16) Uani 1 1 d . . . . .
H42 H 0.307664 0.580440 0.962147 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1622(5) 0.6004(4) 1.0201(2) 0.0448(14) Uani 1 1 d . . . . .
H43 H 0.184085 0.598988 1.052486 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0616(5) 0.6126(5) 1.0127(2) 0.0470(14) Uani 1 1 d . . . . .
H44 H -0.001255 0.622346 1.039783 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4051(5) 0.5326(5) 0.7753(3) 0.0503(15) Uani 1 1 d . . . . .
H45A H 0.406243 0.505527 0.812701 0.060 Uiso 1 1 calc R U . . .
H45B H 0.431037 0.603085 0.766613 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4745(7) 0.4655(7) 0.7380(4) 0.091(3) Uani 1 1 d . . . . .
H46A H 0.502815 0.505428 0.702554 0.109 Uiso 1 1 calc R U . . .
H46B H 0.536880 0.433410 0.752387 0.109 Uiso 1 1 calc R U . . .
C47 C 0.4002(9) 0.3888(7) 0.7351(4) 0.094(4) Uani 1 1 d . . . . .
H47A H 0.397004 0.331656 0.764880 0.113 Uiso 1 1 calc R U . . .
H47B H 0.423605 0.361826 0.701202 0.113 Uiso 1 1 calc R U . . .
C48 C 0.2929(6) 0.4436(4) 0.7387(3) 0.0534(17) Uani 1 1 d . . . . .
H48A H 0.280112 0.468257 0.702800 0.064 Uiso 1 1 calc R U . . .
H48B H 0.233339 0.398151 0.758849 0.064 Uiso 1 1 calc R U . . .
F1 F 0.1988(3) 1.3296(3) 0.91649(17) 0.0538(10) Uani 1 1 d . . . . .
F2 F 0.2327(3) 1.1694(3) 0.92773(16) 0.0538(9) Uani 1 1 d . . . . .
F3 F 0.2348(3) 1.2483(3) 0.85057(15) 0.0540(10) Uani 1 1 d . . . . .
F4 F 0.5033(3) 1.5423(2) 0.90301(18) 0.0597(11) Uani 1 1 d . . . . .
F5 F 0.5727(5) 1.4444(3) 0.95922(18) 0.0799(15) Uani 1 1 d . . . . .
F6 F 0.6664(3) 1.4854(3) 0.8825(2) 0.0731(14) Uani 1 1 d . . . . .
F7 F 0.7305(3) 0.7064(3) 0.79796(17) 0.0655(12) Uani 1 1 d . . . . .
F8 F 0.5650(3) 0.6995(3) 0.79775(17) 0.0627(11) Uani 1 1 d . . . . .
F9 F 0.6629(4) 0.8051(3) 0.74050(14) 0.0624(11) Uani 1 1 d . . . . .
F10 F 0.4315(4) 0.7643(3) 0.97983(15) 0.0688(13) Uani 1 1 d . . . . .
F11 F 0.5490(3) 0.8451(3) 1.00221(13) 0.0557(9) Uani 1 1 d . . . . .
F12 F 0.4040(3) 0.9212(3) 0.98772(14) 0.0496(8) Uani 1 1 d . . . . .
F13 F 0.3911(2) 1.1199(3) 0.68018(13) 0.0421(7) Uani 1 1 d . . . . .
F14 F 0.5189(3) 1.0064(2) 0.66584(13) 0.0419(8) Uani 1 1 d . . . . .
F15 F 0.5102(3) 1.1373(2) 0.60618(12) 0.0379(7) Uani 1 1 d . . . . .
F16 F 0.8587(3) 1.3727(3) 0.64807(18) 0.0662(11) Uani 1 1 d . . . . .
F17 F 0.7226(4) 1.4690(3) 0.66794(19) 0.0677(12) Uani 1 1 d . . . . .
F18 F 0.7523(5) 1.4026(4) 0.59650(17) 0.0941(19) Uani 1 1 d . . . . .
F19 F 0.8261(3) 1.1486(4) 0.97873(15) 0.0722(13) Uani 1 1 d . . . . .
F20 F 0.9958(3) 1.1553(3) 0.95031(15) 0.0593(10) Uani 1 1 d . . . . .
F21 F 0.9194(6) 1.0140(3) 0.9640(2) 0.107(2) Uani 1 1 d . . . D 2
F22A F 1.1269(11) 1.0753(8) 0.7454(4) 0.078(4) Uani 0.66(3) 1 d D . P E 1
F22B F 1.1577(9) 1.122(2) 0.7621(7) 0.067(8) Uani 0.34(3) 1 d D . P E 2
F23A F 1.1369(11) 1.2280(14) 0.7543(5) 0.099(6) Uani 0.66(3) 1 d D . P E 1
F23B F 1.090(2) 1.2652(9) 0.7421(9) 0.075(6) Uani 0.34(3) 1 d D . P E 2
F24A F 1.0418(10) 1.1864(13) 0.7052(4) 0.065(3) Uani 0.66(3) 1 d D . P E 1
F24B F 1.059(2) 1.150(2) 0.7051(8) 0.068(6) Uani 0.34(3) 1 d D . P E 2
C49 C 0.5682(3) 1.2140(3) 0.85360(18) 0.0219(9) Uani 1 1 d . . . . .
C50 C 0.6014(4) 1.3007(3) 0.86889(19) 0.0256(9) Uani 1 1 d . . . . .
H50 H 0.677182 1.312148 0.862472 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5280(4) 1.3694(3) 0.89277(19) 0.0259(9) Uani 1 1 d . . . . .
C52 C 0.4171(4) 1.3568(3) 0.90315(19) 0.0259(9) Uani 1 1 d . . . . .
H52 H 0.366912 1.403490 0.920604 0.031 Uiso 1 1 calc R U . . .
C53 C 0.3811(4) 1.2738(3) 0.88730(19) 0.0258(9) Uani 1 1 d . . . . .
C54 C 0.4548(4) 1.2049(3) 0.86350(19) 0.0258(9) Uani 1 1 d . . . . .
H54 H 0.427521 1.148678 0.853314 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2628(4) 1.2559(4) 0.8956(2) 0.0341(11) Uani 1 1 d . . . . .
C56 C 0.5681(4) 1.4598(4) 0.9090(2) 0.0340(11) Uani 1 1 d . . . . .
C57 C 0.6139(3) 1.0174(3) 0.84218(18) 0.0219(9) Uani 1 1 d . . . . .
C58 C 0.5608(4) 0.9838(3) 0.89413(19) 0.0242(9) Uani 1 1 d . . . . .
H58 H 0.541067 1.032048 0.917798 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5350(4) 0.8829(3) 0.91324(19) 0.0264(9) Uani 1 1 d . . . . .
C60 C 0.5621(4) 0.8095(3) 0.8797(2) 0.0276(10) Uani 1 1 d . . . . .
H60 H 0.543980 0.740395 0.892158 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6155(4) 0.8408(3) 0.82825(19) 0.0254(9) Uani 1 1 d . . . . .
C62 C 0.6431(4) 0.9417(3) 0.80925(19) 0.0235(9) Uani 1 1 d . . . . .
H62 H 0.682267 0.959968 0.773561 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6442(4) 0.7640(4) 0.7912(2) 0.0315(11) Uani 1 1 d . . . . .
C64 C 0.4799(5) 0.8525(4) 0.9698(2) 0.0358(11) Uani 1 1 d . . . . .
C65 C 0.6413(4) 1.1733(3) 0.75879(18) 0.0226(9) Uani 1 1 d . . . . .
C66 C 0.5753(4) 1.1284(3) 0.73382(19) 0.0243(9) Uani 1 1 d . . . . .
H66 H 0.533844 1.071740 0.753108 0.029 Uiso 1 1 calc R U . . .
C67 C 0.5680(4) 1.1633(3) 0.68201(19) 0.0253(9) Uani 1 1 d . . . . .
C68 C 0.6244(4) 1.2465(4) 0.6527(2) 0.0307(10) Uani 1 1 d . . . . .
H68 H 0.619948 1.269799 0.617012 0.037 Uiso 1 1 calc R U . . .
C69 C 0.6882(4) 1.2954(4) 0.6770(2) 0.0315(10) Uani 1 1 d . . . . .
C70 C 0.6956(4) 1.2593(3) 0.72857(19) 0.0274(10) Uani 1 1 d . . . . .
H70 H 0.739390 1.294303 0.744245 0.033 Uiso 1 1 calc R U . . .
C71 C 0.4973(4) 1.1076(4) 0.6581(2) 0.0305(10) Uani 1 1 d . . . . .
C72 C 0.7524(6) 1.3847(4) 0.6472(2) 0.0448(14) Uani 1 1 d . . . . .
C73 C 0.7748(4) 1.1381(3) 0.82833(19) 0.0239(9) Uani 1 1 d . . . . .
C74 C 0.8681(4) 1.1464(3) 0.7871(2) 0.0267(9) Uani 1 1 d . . . . .
H74 H 0.860227 1.150452 0.751683 0.032 Uiso 1 1 calc R U . . .
C75 C 0.9727(4) 1.1488(4) 0.7961(2) 0.0299(10) Uani 1 1 d D . . . .
C76 C 0.9869(4) 1.1397(4) 0.8476(2) 0.0323(11) Uani 1 1 d . . . . .
H76 H 1.057565 1.142154 0.853985 0.039 Uiso 1 1 calc R U . . .
C77 C 0.8963(4) 1.1271(4) 0.8893(2) 0.0295(10) Uani 1 1 d . . . . .
C78 C 0.7929(4) 1.1268(3) 0.8798(2) 0.0269(9) Uani 1 1 d . . . . .
H78 H 0.731994 1.118608 0.909258 0.032 Uiso 1 1 calc R U . . .
C79 C 0.9111(5) 1.1100(5) 0.9450(2) 0.0410(13) Uani 1 1 d . . . . .
C80 C 1.0668(4) 1.1641(4) 0.7520(2) 0.0418(12) Uani 1 1 d D . . . .
B1 B 0.6506(4) 1.1350(4) 0.8204(2) 0.0229(10) Uani 1 1 d . . . . .
O5 O -0.0860(3) 0.7418(3) 0.86974(16) 0.0423(9) Uani 1 1 d . . . . .
C81 C -0.1327(5) 0.8336(4) 0.8891(3) 0.0441(14) Uani 1 1 d . . . . .
H81A H -0.195537 0.859739 0.873523 0.053 Uiso 1 1 calc R U . . .
H81B H -0.077873 0.886954 0.880479 0.053 Uiso 1 1 calc R U . . .
C82 C -0.1686(5) 0.8017(5) 0.9477(3) 0.0531(16) Uani 1 1 d . . . . .
H82A H -0.227195 0.848032 0.963577 0.064 Uiso 1 1 calc R U . . .
H82B H -0.106782 0.799824 0.965162 0.064 Uiso 1 1 calc R U . . .
C83 C -0.2103(5) 0.6954(5) 0.9522(3) 0.0510(15) Uani 1 1 d . . . . .
H83A H -0.193653 0.649986 0.983473 0.061 Uiso 1 1 calc R U . . .
H83B H -0.290122 0.697857 0.955111 0.061 Uiso 1 1 calc R U . . .
C84 C -0.1499(5) 0.6593(4) 0.9013(2) 0.0424(13) Uani 1 1 d . . . . .
H84A H -0.102024 0.599336 0.909173 0.051 Uiso 1 1 calc R U . . .
H84B H -0.202149 0.639922 0.882181 0.051 Uiso 1 1 calc R U . . .
O6 O 0.1217(5) 0.8570(5) 0.3844(3) 0.0819(17) Uani 1 1 d . . . . .
C85 C 0.1815(7) 0.9020(7) 0.4143(4) 0.083(3) Uani 1 1 d . . . . .
H85A H 0.223487 0.959494 0.391491 0.099 Uiso 1 1 calc R U . . .
H85B H 0.233211 0.851113 0.427986 0.099 Uiso 1 1 calc R U . . .
C86 C 0.1024(7) 0.9383(8) 0.4586(4) 0.079(2) Uani 1 1 d . . . . .
H86A H 0.074801 1.008318 0.448049 0.095 Uiso 1 1 calc R U . . .
H86B H 0.134699 0.936701 0.489656 0.095 Uiso 1 1 calc R U . . .
C87 C 0.0115(7) 0.8609(8) 0.4705(4) 0.086(3) Uani 1 1 d . . . . .
H87A H 0.012135 0.813573 0.503825 0.103 Uiso 1 1 calc R U . . .
H87B H -0.061064 0.895942 0.473491 0.103 Uiso 1 1 calc R U . . .
C88 C 0.0380(8) 0.8061(7) 0.4244(5) 0.101(4) Uani 1 1 d . . . . .
H88A H 0.062569 0.735343 0.435486 0.121 Uiso 1 1 calc R U . . .
H88B H -0.027897 0.803854 0.410307 0.121 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.127(3) . ?
In1 O3 2.392(4) . ?
In1 O4 2.354(3) . ?
In1 N1 2.468(4) . ?
In1 N2 2.180(4) . ?
In1 C32 2.129(6) . ?
O1 C15 1.311(6) . ?
O2 C41 1.359(8) . ?
O2 C44 1.352(7) . ?
O3 C0AA 1.440(7) . ?
O3 C3AA 1.447(7) . ?
O4 C45 1.442(7) . ?
O4 C48 1.459(6) . ?
N1 C31 1.449(7) . ?
N1 C40A 1.460(11) . ?
N1 C40B 1.497(13) . ?
N2 C25 1.280(7) . ?
N2 C26A 1.521(8) . ?
N2 C26B 1.528(11) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.544(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(9) . ?
C1 C6 1.365(8) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C2AA 1.475(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(8) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.490(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(7) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C4 C5 1.384(8) . ?
C4 C7 1.529(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.527(8) . ?
C7 C9 1.539(7) . ?
C7 C10 1.549(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.370(7) . ?
C10 C15 1.429(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(7) . ?
C12 C13 1.354(7) . ?
C12 C22 1.533(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(7) . ?
C14 C15 1.431(6) . ?
C14 C25 1.430(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C16 C21 1.378(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(7) . ?
C19 C20 1.385(7) . ?
C19 C22 1.521(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.537(7) . ?
C22 C24 1.546(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 H25 0.9500 . ?
C26A H26A 1.0000 . ?
C26A C27 1.482(9) . ?
C26A C31 1.413(11) . ?
C26B H26B 1.0000 . ?
C26B C27 1.506(11) . ?
C26B C31 1.397(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.502(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29A 1.469(11) . ?
C28 C29B 1.436(13) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30 1.498(9) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30 1.541(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.497(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.474(9) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(10) . ?
C33 C35 1.545(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41 1.531(13) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41 1.525(13) . ?
C41 C42 1.336(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.414(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.323(9) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.519(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.460(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.482(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
F1 C55 1.334(6) . ?
F2 C55 1.329(6) . ?
F3 C55 1.333(6) . ?
F4 C56 1.333(6) . ?
F5 C56 1.315(7) . ?
F6 C56 1.307(6) . ?
F7 C63 1.315(6) . ?
F8 C63 1.327(6) . ?
F9 C63 1.323(6) . ?
F10 C64 1.322(6) . ?
F11 C64 1.344(6) . ?
F12 C64 1.337(6) . ?
F13 C71 1.339(6) . ?
F14 C71 1.349(6) . ?
F15 C71 1.326(6) . ?
F16 C72 1.344(8) . ?
F17 C72 1.325(7) . ?
F18 C72 1.311(7) . ?
F19 C79 1.353(7) . ?
F20 C79 1.312(6) . ?
F21 C79 1.300(7) . ?
F22A C80 1.375(8) . ?
F22B C80 1.306(10) . ?
F23A C80 1.290(8) . ?
F23B C80 1.368(11) . ?
F24A C80 1.320(9) . ?
F24B C80 1.308(12) . ?
C49 C50 1.408(6) . ?
C49 C54 1.403(6) . ?
C49 B1 1.637(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(6) . ?
C51 C52 1.378(6) . ?
C51 C56 1.503(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 C54 1.378(6) . ?
C53 C55 1.488(6) . ?
C54 H54 0.9500 . ?
C57 C58 1.383(7) . ?
C57 C62 1.414(6) . ?
C57 B1 1.636(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(6) . ?
C59 C60 1.398(6) . ?
C59 C64 1.483(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.368(7) . ?
C61 C62 1.392(6) . ?
C61 C63 1.500(6) . ?
C62 H62 0.9500 . ?
C65 C66 1.395(6) . ?
C65 C70 1.401(6) . ?
C65 B1 1.640(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(7) . ?
C67 C68 1.376(7) . ?
C67 C71 1.504(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(7) . ?
C69 C70 1.381(7) . ?
C69 C72 1.487(7) . ?
C70 H70 0.9500 . ?
C73 C74 1.395(7) . ?
C73 C78 1.405(7) . ?
C73 B1 1.633(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.398(6) . ?
C75 C76 1.389(7) . ?
C75 C80 1.446(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(7) . ?
C77 C78 1.384(6) . ?
C77 C79 1.495(7) . ?
C78 H78 0.9500 . ?
O5 C81 1.439(7) . ?
O5 C84 1.431(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.493(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.525(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.510(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O6 C85 1.433(10) . ?
O6 C88 1.420(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.470(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.539(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.479(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?

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 O3 86.06(14) . . ?
O1 In1 O4 85.80(13) . . ?
O1 In1 N1 156.28(13) . . ?
O1 In1 N2 84.21(15) . . ?
O1 In1 C32 112.9(2) . . ?
O3 In1 N1 95.39(15) . . ?
O4 In1 O3 166.32(14) . . ?
O4 In1 N1 87.72(13) . . ?
N2 In1 O3 79.30(17) . . ?
N2 In1 O4 88.96(16) . . ?
N2 In1 N1 72.87(15) . . ?
C32 In1 O3 97.1(2) . . ?
C32 In1 O4 96.2(2) . . ?
C32 In1 N1 90.4(2) . . ?
C32 In1 N2 162.3(2) . . ?
C15 O1 In1 129.8(3) . . ?
C44 O2 C41 105.8(5) . . ?
C0AA O3 In1 132.1(4) . . ?
C0AA O3 C3AA 105.8(5) . . ?
C3AA O3 In1 120.8(3) . . ?
C45 O4 In1 130.0(3) . . ?
C45 O4 C48 109.5(5) . . ?
C48 O4 In1 114.2(3) . . ?
C31 N1 In1 107.5(3) . . ?
C31 N1 C40A 125.4(10) . . ?
C31 N1 C40B 102.5(13) . . ?
C40A N1 In1 111.3(5) . . ?
C40B N1 In1 113.9(6) . . ?
C25 N2 In1 124.1(3) . . ?
C25 N2 C26A 124.7(5) . . ?
C25 N2 C26B 111.0(6) . . ?
C26A N2 In1 110.9(4) . . ?
C26B N2 In1 121.1(5) . . ?
O3 C0AA H0AA 110.7 . . ?
O3 C0AA H0AB 110.7 . . ?
O3 C0AA C1AA 105.2(6) . . ?
H0AA C0AA H0AB 108.8 . . ?
C1AA C0AA H0AA 110.7 . . ?
C1AA C0AA H0AB 110.7 . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.3(5) . . ?
C0AA C1AA H1AA 110.8 . . ?
C0AA C1AA H1AB 110.8 . . ?
H1AA C1AA H1AB 108.8 . . ?
C2AA C1AA C0AA 104.9(6) . . ?
C2AA C1AA H1AA 110.8 . . ?
C2AA C1AA H1AB 110.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1AA C2AA H2AA 110.4 . . ?
C1AA C2AA H2AB 110.4 . . ?
C1AA C2AA C3AA 106.7(6) . . ?
H2AA C2AA H2AB 108.6 . . ?
C3AA C2AA H2AA 110.4 . . ?
C3AA C2AA H2AB 110.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
O3 C3AA C2AA 106.9(6) . . ?
O3 C3AA H3AA 110.3 . . ?
O3 C3AA H3AB 110.3 . . ?
C2AA C3AA H3AA 110.3 . . ?
C2AA C3AA H3AB 110.3 . . ?
H3AA C3AA H3AB 108.6 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 C7 123.8(5) . . ?
C5 C4 C7 118.6(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C9 113.0(4) . . ?
C4 C7 C10 109.2(4) . . ?
C8 C7 C4 107.0(4) . . ?
C8 C7 C9 106.8(5) . . ?
C8 C7 C10 111.5(4) . . ?
C9 C7 C10 109.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 121.5(4) . . ?
C11 C10 C15 119.1(4) . . ?
C15 C10 C7 119.4(4) . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.2(5) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C22 119.6(4) . . ?
C13 C12 C11 116.9(5) . . ?
C13 C12 C22 123.5(4) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 C25 115.8(4) . . ?
C25 C14 C15 123.5(5) . . ?
O1 C15 C10 120.5(4) . . ?
O1 C15 C14 122.8(4) . . ?
C10 C15 C14 116.6(4) . . ?
C17 C16 H16 120.7 . . ?
C21 C16 H16 120.7 . . ?
C21 C16 C17 118.6(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 119.4(5) . . ?
C20 C19 C18 117.1(5) . . ?
C20 C19 C22 123.5(5) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.8(5) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C12 C22 C23 109.7(4) . . ?
C12 C22 C24 111.4(4) . . ?
C19 C22 C12 108.6(4) . . ?
C19 C22 C23 112.2(4) . . ?
C19 C22 C24 108.1(4) . . ?
C23 C22 C24 106.9(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 . . ?
N2 C25 C14 129.3(5) . . ?
N2 C25 H25 115.4 . . ?
C14 C25 H25 115.4 . . ?
N2 C26A H26A 104.4 . . ?
C27 C26A N2 113.0(7) . . ?
C27 C26A H26A 104.4 . . ?
C31 C26A N2 110.7(6) . . ?
C31 C26A H26A 104.4 . . ?
C31 C26A C27 118.5(7) . . ?
N2 C26B H26B 105.2 . . ?
C27 C26B N2 111.2(8) . . ?
C27 C26B H26B 105.2 . . ?
C31 C26B N2 111.1(8) . . ?
C31 C26B H26B 105.2 . . ?
C31 C26B C27 117.9(9) . . ?
C26A C27 H27C 108.9 . . ?
C26A C27 H27D 108.9 . . ?
C26A C27 C28 113.5(5) . . ?
C26B C27 H27A 108.3 . . ?
C26B C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
H27C C27 H27D 107.7 . . ?
C28 C27 C26B 116.0(6) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C28 C27 H27C 108.9 . . ?
C28 C27 H27D 108.9 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C27 C28 H28C 107.8 . . ?
C27 C28 H28D 107.8 . . ?
H28A C28 H28B 107.2 . . ?
H28C C28 H28D 107.2 . . ?
C29A C28 C27 117.2(5) . . ?
C29A C28 H28A 108.0 . . ?
C29A C28 H28B 108.0 . . ?
C29B C28 C27 117.9(6) . . ?
C29B C28 H28C 107.8 . . ?
C29B C28 H28D 107.8 . . ?
C28 C29A H29A 108.6 . . ?
C28 C29A H29B 108.6 . . ?
C28 C29A C30 114.8(7) . . ?
H29A C29A H29B 107.5 . . ?
C30 C29A H29A 108.6 . . ?
C30 C29A H29B 108.6 . . ?
C28 C29B H29C 108.7 . . ?
C28 C29B H29D 108.7 . . ?
C28 C29B C30 114.2(8) . . ?
H29C C29B H29D 107.6 . . ?
C30 C29B H29C 108.7 . . ?
C30 C29B H29D 108.7 . . ?
C29A C30 H30A 108.5 . . ?
C29A C30 H30B 108.5 . . ?
C29B C30 H30C 108.7 . . ?
C29B C30 H30D 108.7 . . ?
H30A C30 H30B 107.5 . . ?
H30C C30 H30D 107.6 . . ?
C31 C30 C29A 115.3(5) . . ?
C31 C30 C29B 114.3(6) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C31 C30 H30C 108.7 . . ?
C31 C30 H30D 108.7 . . ?
N1 C31 C30 118.6(5) . . ?
C26A C31 N1 118.2(6) . . ?
C26A C31 C30 116.6(5) . . ?
C26B C31 N1 121.2(6) . . ?
C26B C31 C30 120.0(6) . . ?
In1 C32 H32A 106.6 . . ?
In1 C32 H32B 106.6 . . ?
H32A C32 H32B 106.6 . . ?
C33 C32 In1 122.8(5) . . ?
C33 C32 H32A 106.6 . . ?
C33 C32 H32B 106.6 . . ?
C32 C33 H33 108.6 . . ?
C32 C33 C34 110.6(6) . . ?
C32 C33 C35 110.4(6) . . ?
C34 C33 H33 108.6 . . ?
C34 C33 C35 110.0(6) . . ?
C35 C33 H33 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C40A H40A 108.8 . . ?
N1 C40A H40B 108.8 . . ?
N1 C40A C41 113.8(8) . . ?
H40A C40A H40B 107.7 . . ?
C41 C40A H40A 108.8 . . ?
C41 C40A H40B 108.8 . . ?
N1 C40B H40C 109.2 . . ?
N1 C40B H40D 109.2 . . ?
N1 C40B C41 112.0(9) . . ?
H40C C40B H40D 107.9 . . ?
C41 C40B H40C 109.2 . . ?
C41 C40B H40D 109.2 . . ?
O2 C41 C40A 104.9(12) . . ?
O2 C41 C40B 126.9(10) . . ?
C42 C41 O2 110.1(5) . . ?
C42 C41 C40A 144.8(12) . . ?
C42 C41 C40B 122.3(12) . . ?
C41 C42 H42 126.7 . . ?
C41 C42 C43 106.6(6) . . ?
C43 C42 H42 126.7 . . ?
C42 C43 H43 127.0 . . ?
C44 C43 C42 106.0(6) . . ?
C44 C43 H43 127.0 . . ?
O2 C44 H44 124.3 . . ?
C43 C44 O2 111.4(6) . . ?
C43 C44 H44 124.3 . . ?
O4 C45 H45A 111.0 . . ?
O4 C45 H45B 111.0 . . ?
O4 C45 C46 103.7(6) . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 C45 104.3(7) . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C46 C47 C48 104.6(7) . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
O4 C48 C47 106.0(6) . . ?
O4 C48 H48A 110.5 . . ?
O4 C48 H48B 110.5 . . ?
C47 C48 H48A 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C50 C49 B1 124.7(4) . . ?
C54 C49 C50 114.6(4) . . ?
C54 C49 B1 120.3(4) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.3(4) . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C52 121.5(4) . . ?
C50 C51 C56 120.1(4) . . ?
C52 C51 C56 118.4(4) . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.8(4) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C55 121.5(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 C55 118.0(4) . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.1(4) . . ?
C53 C54 H54 118.5 . . ?
F1 C55 C53 113.1(4) . . ?
F2 C55 F1 106.5(4) . . ?
F2 C55 F3 105.0(4) . . ?
F2 C55 C53 112.7(4) . . ?
F3 C55 F1 106.7(4) . . ?
F3 C55 C53 112.3(4) . . ?
F4 C56 C51 112.4(4) . . ?
F5 C56 F4 105.4(4) . . ?
F5 C56 C51 112.6(4) . . ?
F6 C56 F4 106.8(5) . . ?
F6 C56 F5 105.3(5) . . ?
F6 C56 C51 113.6(4) . . ?
C58 C57 C62 115.8(4) . . ?
C58 C57 B1 123.1(4) . . ?
C62 C57 B1 120.9(4) . . ?
C57 C58 H58 118.5 . . ?
C57 C58 C59 123.0(4) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C60 120.4(4) . . ?
C58 C59 C64 119.8(4) . . ?
C60 C59 C64 119.9(4) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 C59 117.7(4) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 C62 122.0(4) . . ?
C60 C61 C63 118.8(4) . . ?
C62 C61 C63 119.2(4) . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.1(4) . . ?
C61 C62 H62 119.4 . . ?
F7 C63 F8 105.0(4) . . ?
F7 C63 F9 107.1(5) . . ?
F7 C63 C61 113.1(4) . . ?
F8 C63 C61 112.5(4) . . ?
F9 C63 F8 105.0(4) . . ?
F9 C63 C61 113.4(4) . . ?
F10 C64 F11 106.5(5) . . ?
F10 C64 F12 106.8(5) . . ?
F10 C64 C59 114.0(4) . . ?
F11 C64 C59 112.4(4) . . ?
F12 C64 F11 103.8(4) . . ?
F12 C64 C59 112.6(4) . . ?
C66 C65 C70 115.3(4) . . ?
C66 C65 B1 123.8(4) . . ?
C70 C65 B1 120.9(4) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C71 118.4(4) . . ?
C68 C67 C66 121.1(4) . . ?
C68 C67 C71 120.5(4) . . ?
C67 C68 H68 120.9 . . ?
C67 C68 C69 118.1(5) . . ?
C69 C68 H68 120.9 . . ?
C68 C69 C72 120.7(5) . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 C72 119.0(4) . . ?
C65 C70 H70 118.6 . . ?
C69 C70 C65 122.8(4) . . ?
C69 C70 H70 118.6 . . ?
F13 C71 F14 105.7(4) . . ?
F13 C71 C67 112.0(4) . . ?
F14 C71 C67 111.4(4) . . ?
F15 C71 F13 107.2(4) . . ?
F15 C71 F14 107.1(4) . . ?
F15 C71 C67 112.9(4) . . ?
F16 C72 C69 112.6(5) . . ?
F17 C72 F16 103.0(5) . . ?
F17 C72 C69 113.2(5) . . ?
F18 C72 F16 104.2(6) . . ?
F18 C72 F17 109.5(5) . . ?
F18 C72 C69 113.6(5) . . ?
C74 C73 C78 115.8(4) . . ?
C74 C73 B1 124.6(4) . . ?
C78 C73 B1 119.6(4) . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.3(5) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C80 120.6(5) . . ?
C76 C75 C74 120.0(5) . . ?
C76 C75 C80 119.3(4) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 C78 120.6(5) . . ?
C76 C77 C79 119.4(5) . . ?
C78 C77 C79 120.0(5) . . ?
C73 C78 H78 118.8 . . ?
C77 C78 C73 122.4(5) . . ?
C77 C78 H78 118.8 . . ?
F19 C79 C77 112.3(5) . . ?
F20 C79 F19 103.9(5) . . ?
F20 C79 C77 113.4(5) . . ?
F21 C79 F19 105.9(6) . . ?
F21 C79 F20 108.3(5) . . ?
F21 C79 C77 112.5(5) . . ?
F22A C80 C75 111.9(6) . . ?
F22B C80 F23B 101.9(10) . . ?
F22B C80 F24B 109.8(12) . . ?
F22B C80 C75 114.7(7) . . ?
F23A C80 F22A 104.4(7) . . ?
F23A C80 F24A 108.3(9) . . ?
F23A C80 C75 117.1(6) . . ?
F23B C80 C75 108.0(9) . . ?
F24A C80 F22A 99.5(7) . . ?
F24A C80 C75 113.8(7) . . ?
F24B C80 F23B 100.6(14) . . ?
F24B C80 C75 119.2(14) . . ?
C49 B1 C65 103.8(3) . . ?
C57 B1 C49 110.9(4) . . ?
C57 B1 C65 112.6(3) . . ?
C73 B1 C49 111.4(3) . . ?
C73 B1 C57 105.5(3) . . ?
C73 B1 C65 112.8(4) . . ?
C84 O5 C81 107.2(4) . . ?
O5 C81 H81A 110.9 . . ?
O5 C81 H81B 110.9 . . ?
O5 C81 C82 104.1(5) . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 H81A 110.9 . . ?
C82 C81 H81B 110.9 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 102.7(5) . . ?
H82A C82 H82B 109.1 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C82 C83 H83A 110.9 . . ?
C82 C83 H83B 110.9 . . ?
H83A C83 H83B 108.9 . . ?
C84 C83 C82 104.2(5) . . ?
C84 C83 H83A 110.9 . . ?
C84 C83 H83B 110.9 . . ?
O5 C84 C83 107.2(5) . . ?
O5 C84 H84A 110.3 . . ?
O5 C84 H84B 110.3 . . ?
C83 C84 H84A 110.3 . . ?
C83 C84 H84B 110.3 . . ?
H84A C84 H84B 108.5 . . ?
C88 O6 C85 102.9(8) . . ?
O6 C85 H85A 110.2 . . ?
O6 C85 H85B 110.2 . . ?
O6 C85 C86 107.8(7) . . ?
H85A C85 H85B 108.5 . . ?
C86 C85 H85A 110.2 . . ?
C86 C85 H85B 110.2 . . ?
C85 C86 H86A 111.4 . . ?
C85 C86 H86B 111.4 . . ?
C85 C86 C87 102.0(8) . . ?
H86A C86 H86B 109.2 . . ?
C87 C86 H86A 111.4 . . ?
C87 C86 H86B 111.4 . . ?
C86 C87 H87A 110.9 . . ?
C86 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C88 C87 C86 104.2(7) . . ?
C88 C87 H87A 110.9 . . ?
C88 C87 H87B 110.9 . . ?
O6 C88 C87 109.3(7) . . ?
O6 C88 H88A 109.8 . . ?
O6 C88 H88B 109.8 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?

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 171.1(3) . . . . ?
In1 O1 C15 C14 -12.3(7) . . . . ?
In1 O3 C0AA C1AA -134.3(5) . . . . ?
In1 O3 C3AA C2AA 137.3(5) . . . . ?
In1 O4 C45 C46 -133.6(5) . . . . ?
In1 O4 C48 C47 159.7(5) . . . . ?
In1 N1 C31 C26A 6.8(9) . . . . ?
In1 N1 C31 C26B -28.8(12) . . . . ?
In1 N1 C31 C30 157.2(6) . . . . ?
In1 N1 C40A C41 172.2(13) . . . . ?
In1 N1 C40B C41 -159.2(13) . . . . ?
In1 N2 C25 C14 11.5(9) . . . . ?
In1 N2 C26A C27 -173.5(7) . . . . ?
In1 N2 C26A C31 51.0(10) . . . . ?
In1 N2 C26B C27 -141.8(7) . . . . ?
In1 N2 C26B C31 -8.4(15) . . . . ?
In1 C32 C33 C34 -65.4(8) . . . . ?
In1 C32 C33 C35 172.6(5) . . . . ?
O2 C41 C42 C43 -0.3(7) . . . . ?
O3 C0AA C1AA C2AA -21.4(8) . . . . ?
O4 C45 C46 C47 -31.4(9) . . . . ?
N1 C40A C41 O2 81.1(18) . . . . ?
N1 C40A C41 C42 -105.6(17) . . . . ?
N1 C40B C41 O2 35(2) . . . . ?
N1 C40B C41 C42 -134.6(14) . . . . ?
N2 C26A C27 C28 -170.6(7) . . . . ?
N2 C26A C31 N1 -36.6(12) . . . . ?
N2 C26A C31 C30 172.4(7) . . . . ?
N2 C26B C27 C28 158.5(8) . . . . ?
N2 C26B C31 N1 26.0(16) . . . . ?
N2 C26B C31 C30 -160.1(8) . . . . ?
C0AA O3 C3AA C2AA -31.1(7) . . . . ?
C0AA C1AA C2AA C3AA 2.6(9) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C1AA C2AA C3AA O3 17.0(9) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C3 C4 C7 177.2(5) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C3 C4 C7 C8 -110.2(6) . . . . ?
C3 C4 C7 C9 7.1(7) . . . . ?
C3 C4 C7 C10 129.0(5) . . . . ?
C3AA O3 C0AA C1AA 32.2(7) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 C7 C10 C11 112.2(5) . . . . ?
C4 C7 C10 C15 -66.5(6) . . . . ?
C5 C4 C7 C8 65.6(6) . . . . ?
C5 C4 C7 C9 -177.0(4) . . . . ?
C5 C4 C7 C10 -55.1(6) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
C7 C4 C5 C6 -176.3(5) . . . . ?
C7 C10 C11 C12 -179.6(4) . . . . ?
C7 C10 C15 O1 2.5(7) . . . . ?
C7 C10 C15 C14 -174.3(4) . . . . ?
C8 C7 C10 C11 -5.8(7) . . . . ?
C8 C7 C10 C15 175.5(4) . . . . ?
C9 C7 C10 C11 -123.7(5) . . . . ?
C9 C7 C10 C15 57.6(6) . . . . ?
C10 C11 C12 C13 -4.3(7) . . . . ?
C10 C11 C12 C22 178.3(5) . . . . ?
C11 C10 C15 O1 -176.2(4) . . . . ?
C11 C10 C15 C14 7.0(7) . . . . ?
C11 C12 C13 C14 3.3(7) . . . . ?
C11 C12 C22 C19 68.7(6) . . . . ?
C11 C12 C22 C23 -54.2(6) . . . . ?
C11 C12 C22 C24 -172.4(5) . . . . ?
C12 C13 C14 C15 2.9(8) . . . . ?
C12 C13 C14 C25 -171.4(5) . . . . ?
C13 C12 C22 C19 -108.5(5) . . . . ?
C13 C12 C22 C23 128.7(5) . . . . ?
C13 C12 C22 C24 10.5(7) . . . . ?
C13 C14 C15 O1 175.3(4) . . . . ?
C13 C14 C15 C10 -8.0(7) . . . . ?
C13 C14 C25 N2 -175.0(6) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C15 C14 C25 N2 10.9(10) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C16 C21 C20 -0.3(8) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C17 C18 C19 C22 -178.3(5) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C18 C19 C22 C12 57.4(6) . . . . ?
C18 C19 C22 C23 178.8(5) . . . . ?
C18 C19 C22 C24 -63.5(6) . . . . ?
C19 C20 C21 C16 0.9(8) . . . . ?
C20 C19 C22 C12 -120.7(5) . . . . ?
C20 C19 C22 C23 0.7(7) . . . . ?
C20 C19 C22 C24 118.3(5) . . . . ?
C21 C16 C17 C18 -0.5(8) . . . . ?
C22 C12 C13 C14 -179.5(5) . . . . ?
C22 C19 C20 C21 177.4(5) . . . . ?
C25 N2 C26A C27 0.8(13) . . . . ?
C25 N2 C26A C31 -134.7(8) . . . . ?
C25 N2 C26B C27 59.3(12) . . . . ?
C25 N2 C26B C31 -167.2(9) . . . . ?
C25 C14 C15 O1 -11.0(8) . . . . ?
C25 C14 C15 C10 165.8(5) . . . . ?
C26A N2 C25 C14 -162.0(8) . . . . ?
C26A C27 C28 C29B -3.0(11) . . . . ?
C26B N2 C25 C14 169.6(8) . . . . ?
C26B C27 C28 C29A 6.6(12) . . . . ?
C27 C26A C31 N1 -169.4(8) . . . . ?
C27 C26A C31 C30 39.6(13) . . . . ?
C27 C26B C31 N1 156.1(9) . . . . ?
C27 C26B C31 C30 -30.0(17) . . . . ?
C27 C28 C29A C30 -39.3(12) . . . . ?
C27 C28 C29B C30 40.5(13) . . . . ?
C28 C29A C30 C31 38.2(12) . . . . ?
C28 C29B C30 C31 -39.3(13) . . . . ?
C29A C30 C31 N1 170.5(8) . . . . ?
C29A C30 C31 C26B -3.5(14) . . . . ?
C29B C30 C31 N1 -150.8(8) . . . . ?
C29B C30 C31 C26A 0.1(12) . . . . ?
C31 N1 C40A C41 40(2) . . . . ?
C31 N1 C40B C41 85.0(18) . . . . ?
C31 C26A C27 C28 -38.8(12) . . . . ?
C31 C26B C27 C28 28.5(15) . . . . ?
C40A N1 C31 C26A 140.5(13) . . . . ?
C40A N1 C31 C30 -69.1(13) . . . . ?
C40A C41 C42 C43 -173.4(11) . . . . ?
C40B N1 C31 C26B 91.6(12) . . . . ?
C40B N1 C31 C30 -82.4(9) . . . . ?
C40B C41 C42 C43 171.0(10) . . . . ?
C41 O2 C44 C43 -1.0(7) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 O2 0.8(7) . . . . ?
C44 O2 C41 C40A 176.6(6) . . . . ?
C44 O2 C41 C40B -170.0(12) . . . . ?
C44 O2 C41 C42 0.7(6) . . . . ?
C45 O4 C48 C47 4.6(8) . . . . ?
C45 C46 C47 C48 34.4(10) . . . . ?
C46 C47 C48 O4 -24.6(9) . . . . ?
C48 O4 C45 C46 16.3(7) . . . . ?
C49 C50 C51 C52 0.1(7) . . . . ?
C49 C50 C51 C56 179.1(5) . . . . ?
C50 C49 C54 C53 -1.3(7) . . . . ?
C50 C49 B1 C57 141.2(4) . . . . ?
C50 C49 B1 C65 -97.6(5) . . . . ?
C50 C49 B1 C73 24.1(6) . . . . ?
C50 C51 C52 C53 -1.9(7) . . . . ?
C50 C51 C56 F4 144.7(5) . . . . ?
C50 C51 C56 F5 -96.4(6) . . . . ?
C50 C51 C56 F6 23.3(7) . . . . ?
C51 C52 C53 C54 2.0(7) . . . . ?
C51 C52 C53 C55 -178.4(5) . . . . ?
C52 C51 C56 F4 -36.2(7) . . . . ?
C52 C51 C56 F5 82.7(6) . . . . ?
C52 C51 C56 F6 -157.7(5) . . . . ?
C52 C53 C54 C49 -0.4(8) . . . . ?
C52 C53 C55 F1 3.5(7) . . . . ?
C52 C53 C55 F2 -117.3(5) . . . . ?
C52 C53 C55 F3 124.3(5) . . . . ?
C54 C49 C50 C51 1.5(7) . . . . ?
C54 C49 B1 C57 -46.4(6) . . . . ?
C54 C49 B1 C65 74.8(5) . . . . ?
C54 C49 B1 C73 -163.5(4) . . . . ?
C54 C53 C55 F1 -176.9(5) . . . . ?
C54 C53 C55 F2 62.3(6) . . . . ?
C54 C53 C55 F3 -56.0(6) . . . . ?
C55 C53 C54 C49 180.0(5) . . . . ?
C56 C51 C52 C53 179.1(5) . . . . ?
C57 C58 C59 C60 -0.3(7) . . . . ?
C57 C58 C59 C64 178.8(4) . . . . ?
C58 C57 C62 C61 2.4(6) . . . . ?
C58 C57 B1 C49 -29.4(6) . . . . ?
C58 C57 B1 C65 -145.2(4) . . . . ?
C58 C57 B1 C73 91.3(5) . . . . ?
C58 C59 C60 C61 0.9(7) . . . . ?
C58 C59 C64 F10 161.2(5) . . . . ?
C58 C59 C64 F11 -77.5(6) . . . . ?
C58 C59 C64 F12 39.4(6) . . . . ?
C59 C60 C61 C62 0.3(7) . . . . ?
C59 C60 C61 C63 -179.2(4) . . . . ?
C60 C59 C64 F10 -19.7(7) . . . . ?
C60 C59 C64 F11 101.6(5) . . . . ?
C60 C59 C64 F12 -141.5(5) . . . . ?
C60 C61 C62 C57 -2.0(7) . . . . ?
C60 C61 C63 F7 -78.1(6) . . . . ?
C60 C61 C63 F8 40.7(6) . . . . ?
C60 C61 C63 F9 159.7(4) . . . . ?
C62 C57 C58 C59 -1.3(6) . . . . ?
C62 C57 B1 C49 155.8(4) . . . . ?
C62 C57 B1 C65 40.0(5) . . . . ?
C62 C57 B1 C73 -83.5(5) . . . . ?
C62 C61 C63 F7 102.4(5) . . . . ?
C62 C61 C63 F8 -138.8(5) . . . . ?
C62 C61 C63 F9 -19.8(6) . . . . ?
C63 C61 C62 C57 177.5(4) . . . . ?
C64 C59 C60 C61 -178.2(4) . . . . ?
C65 C66 C67 C68 -1.5(7) . . . . ?
C65 C66 C67 C71 178.1(4) . . . . ?
C66 C65 C70 C69 -2.4(7) . . . . ?
C66 C65 B1 C49 -98.4(5) . . . . ?
C66 C65 B1 C57 21.6(6) . . . . ?
C66 C65 B1 C73 140.9(4) . . . . ?
C66 C67 C68 C69 -0.8(7) . . . . ?
C66 C67 C71 F13 69.0(5) . . . . ?
C66 C67 C71 F14 -49.2(6) . . . . ?
C66 C67 C71 F15 -169.8(4) . . . . ?
C67 C68 C69 C70 1.4(7) . . . . ?
C67 C68 C69 C72 179.0(5) . . . . ?
C68 C67 C71 F13 -111.4(5) . . . . ?
C68 C67 C71 F14 130.4(5) . . . . ?
C68 C67 C71 F15 9.8(6) . . . . ?
C68 C69 C70 C65 0.3(8) . . . . ?
C68 C69 C72 F16 -125.7(5) . . . . ?
C68 C69 C72 F17 118.0(6) . . . . ?
C68 C69 C72 F18 -7.6(9) . . . . ?
C70 C65 C66 C67 3.0(6) . . . . ?
C70 C65 B1 C49 77.4(5) . . . . ?
C70 C65 B1 C57 -162.5(4) . . . . ?
C70 C65 B1 C73 -43.2(5) . . . . ?
C70 C69 C72 F16 52.0(7) . . . . ?
C70 C69 C72 F17 -64.3(7) . . . . ?
C70 C69 C72 F18 170.1(6) . . . . ?
C71 C67 C68 C69 179.7(5) . . . . ?
C72 C69 C70 C65 -177.4(5) . . . . ?
C73 C74 C75 C76 2.0(7) . . . . ?
C73 C74 C75 C80 -175.9(4) . . . . ?
C74 C73 C78 C77 2.1(6) . . . . ?
C74 C73 B1 C49 -131.9(4) . . . . ?
C74 C73 B1 C57 107.7(5) . . . . ?
C74 C73 B1 C65 -15.7(6) . . . . ?
C74 C75 C76 C77 0.8(7) . . . . ?
C74 C75 C80 F22A -104.5(10) . . . . ?
C74 C75 C80 F22B -150.5(17) . . . . ?
C74 C75 C80 F23A 135.0(12) . . . . ?
C74 C75 C80 F23B 96.5(15) . . . . ?
C74 C75 C80 F24A 7.3(11) . . . . ?
C74 C75 C80 F24B -17.3(17) . . . . ?
C75 C76 C77 C78 -2.0(7) . . . . ?
C75 C76 C77 C79 175.8(5) . . . . ?
C76 C75 C80 F22A 77.6(10) . . . . ?
C76 C75 C80 F22B 31.5(18) . . . . ?
C76 C75 C80 F23A -43.0(13) . . . . ?
C76 C75 C80 F23B -81.4(15) . . . . ?
C76 C75 C80 F24A -170.6(9) . . . . ?
C76 C75 C80 F24B 164.8(16) . . . . ?
C76 C77 C78 C73 0.6(7) . . . . ?
C76 C77 C79 F19 148.7(5) . . . . ?
C76 C77 C79 F20 31.4(7) . . . . ?
C76 C77 C79 F21 -91.9(7) . . . . ?
C78 C73 C74 C75 -3.4(6) . . . . ?
C78 C73 B1 C49 51.5(5) . . . . ?
C78 C73 B1 C57 -68.9(5) . . . . ?
C78 C73 B1 C65 167.8(4) . . . . ?
C78 C77 C79 F19 -33.5(7) . . . . ?
C78 C77 C79 F20 -150.8(5) . . . . ?
C78 C77 C79 F21 85.9(7) . . . . ?
C79 C77 C78 C73 -177.2(4) . . . . ?
C80 C75 C76 C77 178.7(5) . . . . ?
B1 C49 C50 C51 174.3(4) . . . . ?
B1 C49 C54 C53 -174.5(4) . . . . ?
B1 C57 C58 C59 -176.4(4) . . . . ?
B1 C57 C62 C61 177.6(4) . . . . ?
B1 C65 C66 C67 179.1(4) . . . . ?
B1 C65 C70 C69 -178.6(4) . . . . ?
B1 C73 C74 C75 179.9(4) . . . . ?
B1 C73 C78 C77 179.0(4) . . . . ?
O5 C81 C82 C83 -37.5(6) . . . . ?
C81 O5 C84 C83 -20.1(6) . . . . ?
C81 C82 C83 C84 25.0(6) . . . . ?
C82 C83 C84 O5 -3.8(7) . . . . ?
C84 O5 C81 C82 36.5(6) . . . . ?
O6 C85 C86 C87 31.5(10) . . . . ?
C85 O6 C88 C87 29.5(10) . . . . ?
C85 C86 C87 C88 -12.5(10) . . . . ?
C86 C87 C88 O6 -10.3(11) . . . . ?
C88 O6 C85 C86 -38.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




