# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kyj179-1
_database_code_depnum_ccdc_archive 'CCDC 2217389'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H30 In N4 O2, C7 H8, 0.5(C2 N2)'
_chemical_formula_sum            'C53 H38 In N5 O2'
_chemical_formula_weight         891.70
_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 0.0030 0.0020 '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 -0.7280 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   11.7454(4)
_cell_length_b                   12.2305(4)
_cell_length_c                   15.3406(5)
_cell_angle_alpha                78.228(2)
_cell_angle_beta                 78.289(2)
_cell_angle_gamma                69.581(2)
_cell_volume                     2000.83(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.427
_cell_measurement_theta_min      2.741
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6650.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27090
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.833
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                4630
_reflns_number_total             7557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.981
_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)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H3(0.5) H4(0.5) N56(0.5) C55(0.5) N54(0.5) C53(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52)
3.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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 0.50365(3) 0.13025(3) 0.74715(2) 0.02518(12) Uani 1 1 d . . . . .
O1 O 0.6005(3) 0.1620(2) 0.61940(19) 0.0315(8) Uani 1 1 d . . . . .
O2 O 0.3519(3) 0.2744(2) 0.71828(19) 0.0332(8) Uani 1 1 d . . . . .
N1 N 0.5497(3) -0.0500(3) 0.7088(2) 0.0244(9) Uani 1 1 d . . . . .
N2 N 0.3556(3) 0.0477(3) 0.8180(2) 0.0242(9) Uani 1 1 d . . . . .
N3 N 0.7657(3) 0.1664(3) 0.3091(2) 0.0282(10) Uani 1 1 d . . . . .
N4 N -0.0185(3) 0.5884(3) 0.7759(2) 0.0302(10) Uani 1 1 d . . . . .
C1 C 0.5092(4) -0.1283(4) 0.7803(3) 0.0238(11) Uani 1 1 d . . . . .
C2 C 0.5690(4) -0.2480(4) 0.7958(3) 0.0318(12) Uani 1 1 d . . . . .
H2 H 0.6384 -0.2835 0.7549 0.038 Uiso 1 1 calc R U . A 1
C3 C 0.5285(4) -0.3162(4) 0.8701(3) 0.0307(12) Uani 1 1 d . . . B 1
H3 H 0.5692 -0.3988 0.8806 0.037 Uiso 0.5 1 calc R U P B 1
C4 C 0.4276(5) -0.2631(4) 0.9297(3) 0.0344(13) Uani 1 1 d . . . B 1
H4 H 0.4004 -0.3102 0.9814 0.041 Uiso 0.5 1 calc R U P B 1
C5 C 0.3661(4) -0.1437(4) 0.9155(3) 0.0318(12) Uani 1 1 d . . . . .
H5 H 0.2972 -0.1088 0.9569 0.038 Uiso 1 1 calc R U . B 1
C6 C 0.4063(4) -0.0748(4) 0.8395(3) 0.0231(11) Uani 1 1 d . . . . .
C7 C 0.5893(4) -0.0794(4) 0.6291(3) 0.0283(12) Uani 1 1 d . . . . .
H7 H 0.5901 -0.1549 0.6216 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6319(4) -0.0101(4) 0.5512(3) 0.0240(11) Uani 1 1 d . . . . .
C9 C 0.6354(4) 0.1046(4) 0.5497(3) 0.0251(12) Uani 1 1 d . . . . .
C10 C 0.6836(4) 0.1594(4) 0.4687(3) 0.0285(12) Uani 1 1 d . . . . .
H10 H 0.6911 0.2348 0.4668 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7208(4) 0.1073(4) 0.3912(3) 0.0253(11) Uani 1 1 d . . . . .
C12 C 0.7133(4) -0.0045(4) 0.3934(3) 0.0298(12) Uani 1 1 d . . . . .
H12 H 0.7382 -0.0408 0.3404 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6700(4) -0.0612(4) 0.4720(3) 0.0295(12) Uani 1 1 d . . . . .
H13 H 0.6654 -0.1376 0.4732 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2387(4) 0.1030(4) 0.8354(3) 0.0260(12) Uani 1 1 d . . . . .
H14 H 0.1881 0.0571 0.8662 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1802(4) 0.2252(4) 0.8127(3) 0.0226(11) Uani 1 1 d . . . . .
C16 C 0.0551(4) 0.2697(4) 0.8460(3) 0.0309(12) Uani 1 1 d . . . . .
H16 H 0.0149 0.2158 0.8794 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0116(4) 0.3862(4) 0.8329(3) 0.0286(12) Uani 1 1 d . . . . .
H17 H -0.0966 0.4123 0.8558 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0472(4) 0.4670(4) 0.7852(3) 0.0278(12) Uani 1 1 d . . . . .
C19 C 0.1693(4) 0.4260(4) 0.7478(3) 0.0281(12) Uani 1 1 d . . . . .
H19 H 0.2077 0.4810 0.7137 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2380(4) 0.3057(4) 0.7587(3) 0.0260(12) Uani 1 1 d . . . . .
C21 C 0.8609(4) 0.1132(4) 0.2453(3) 0.0266(12) Uani 1 1 d . . . . .
C22 C 0.9471(4) 0.0014(4) 0.2532(3) 0.0325(13) Uani 1 1 d . . . . .
H22 H 0.9465 -0.0526 0.3073 0.039 Uiso 1 1 calc R U . . .
C23 C 1.0338(4) -0.0277(4) 0.1790(4) 0.0382(14) Uani 1 1 d . . . . .
H23 H 1.0944 -0.1034 0.1822 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0347(4) 0.0503(5) 0.1000(4) 0.0420(14) Uani 1 1 d . . . . .
H24 H 1.0929 0.0259 0.0491 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9529(5) 0.1625(5) 0.0941(3) 0.0391(14) Uani 1 1 d . . . . .
H25 H 0.9560 0.2168 0.0404 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8653(4) 0.1952(4) 0.1678(3) 0.0277(12) Uani 1 1 d . . . . .
C27 C 0.7703(4) 0.3027(4) 0.1848(3) 0.0304(12) Uani 1 1 d . . . . .
C28 C 0.7293(5) 0.4113(4) 0.1326(3) 0.0383(14) Uani 1 1 d . . . . .
H28 H 0.7709 0.4260 0.0737 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6279(5) 0.4982(4) 0.1661(3) 0.0382(13) Uani 1 1 d . . . . .
H29 H 0.6000 0.5731 0.1305 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5663(5) 0.4762(4) 0.2522(3) 0.0382(13) Uani 1 1 d . . . . .
H30 H 0.4960 0.5363 0.2744 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6052(4) 0.3690(4) 0.3056(3) 0.0322(13) Uani 1 1 d . . . . .
H31 H 0.5625 0.3543 0.3640 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7089(4) 0.2828(4) 0.2717(3) 0.0270(12) Uani 1 1 d . . . . .
C33 C -0.0166(4) 0.6720(4) 0.6986(3) 0.0311(12) Uani 1 1 d . . . . .
C34 C 0.0477(4) 0.6581(4) 0.6131(3) 0.0377(13) Uani 1 1 d . . . . .
H34 H 0.1023 0.5833 0.6000 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0304(5) 0.7557(5) 0.5477(3) 0.0440(15) Uani 1 1 d . . . . .
H35 H 0.0739 0.7483 0.4886 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0504(5) 0.8654(4) 0.5674(4) 0.0429(14) Uani 1 1 d . . . . .
H36 H -0.0613 0.9317 0.5214 0.051 Uiso 1 1 calc R U . . .
C37 C -0.1138(5) 0.8786(4) 0.6517(3) 0.0385(14) Uani 1 1 d . . . . .
H37 H -0.1679 0.9536 0.6646 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0984(4) 0.7812(4) 0.7182(3) 0.0312(12) Uani 1 1 d . . . . .
C39 C -0.1511(4) 0.7657(4) 0.8104(3) 0.0288(12) Uani 1 1 d . . . . .
C40 C -0.2340(4) 0.8406(4) 0.8676(4) 0.0376(13) Uani 1 1 d . . . . .
H40 H -0.2702 0.9213 0.8452 0.045 Uiso 1 1 calc R U . . .
C41 C -0.2644(4) 0.7994(4) 0.9563(4) 0.0407(14) Uani 1 1 d . . . . .
H41 H -0.3228 0.8509 0.9948 0.049 Uiso 1 1 calc R U . . .
C42 C -0.2095(4) 0.6821(5) 0.9894(3) 0.0399(14) Uani 1 1 d . . . . .
H42 H -0.2289 0.6548 1.0514 0.048 Uiso 1 1 calc R U . . .
C43 C -0.1271(4) 0.6039(4) 0.9347(3) 0.0353(13) Uani 1 1 d . . . . .
H43 H -0.0907 0.5235 0.9579 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0992(4) 0.6464(4) 0.8447(3) 0.0288(12) Uani 1 1 d . . . . .
C45 C 0.5856(5) 0.1538(4) 0.8505(3) 0.0462(15) Uani 1 1 d . . . . .
H45A H 0.6751 0.1267 0.8346 0.069 Uiso 1 1 calc R U . . .
H45B H 0.5623 0.1079 0.9073 0.069 Uiso 1 1 calc R U . . .
H45C H 0.5571 0.2375 0.8571 0.069 Uiso 1 1 calc R U . . .
C46 C 0.2076(6) 0.6817(5) 0.3068(3) 0.0645(18) Uani 1 1 d . . . . .
H46A H 0.2302 0.7451 0.3215 0.097 Uiso 1 1 calc R U . . .
H46B H 0.1193 0.7088 0.3039 0.097 Uiso 1 1 calc R U . . .
H46C H 0.2533 0.6601 0.2485 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2382(5) 0.5766(5) 0.3781(3) 0.0424(14) Uani 1 1 d . . . . .
C48 C 0.1845(5) 0.4897(5) 0.3895(4) 0.0543(16) Uani 1 1 d . . . . .
H48 H 0.1275 0.4960 0.3512 0.065 Uiso 1 1 calc R U . . .
C49 C 0.2128(5) 0.3941(5) 0.4557(4) 0.0554(16) Uani 1 1 d . . . . .
H49 H 0.1753 0.3349 0.4626 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2943(5) 0.3831(5) 0.5117(4) 0.0480(15) Uani 1 1 d . . . . .
H50 H 0.3126 0.3175 0.5579 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3495(5) 0.4687(5) 0.5001(3) 0.0441(14) Uani 1 1 d . . . . .
H51 H 0.4066 0.4619 0.5384 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3222(5) 0.5639(4) 0.4336(4) 0.0403(14) Uani 1 1 d . . . . .
H52 H 0.3617 0.6217 0.4256 0.048 Uiso 1 1 calc R U . . .
N56 N 0.6619(8) -0.5336(9) 0.8984(6) 0.039(3) Uani 0.5 1 d . . P C 2
C55 C 0.6061(9) -0.4400(9) 0.8876(6) 0.024(2) Uani 0.5 1 d . . P C 2
N54 N 0.3296(9) -0.3835(10) 1.0730(6) 0.054(3) Uani 0.5 1 d . . P D 2
C53 C 0.3695(11) -0.3281(9) 1.0098(8) 0.047(3) Uani 0.5 1 d . . P D 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 2.092(3) . ?
In1 O2 2.071(3) . ?
In1 N1 2.251(3) . ?
In1 N2 2.288(4) . ?
In1 C45 2.126(5) . ?
O1 C9 1.315(5) . ?
O2 C20 1.313(5) . ?
N1 C1 1.422(5) . ?
N1 C7 1.294(5) . ?
N2 C6 1.401(5) . ?
N2 C14 1.300(5) . ?
N3 C11 1.418(5) . ?
N3 C21 1.393(5) . ?
N3 C32 1.400(5) . ?
N4 C18 1.407(5) . ?
N4 C33 1.401(5) . ?
N4 C44 1.395(5) . ?
C1 C2 1.379(5) . ?
C1 C6 1.400(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.428(6) . ?
C8 C9 1.413(6) . ?
C8 C13 1.400(6) . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 C12 1.394(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.413(6) . ?
C15 C16 1.402(6) . ?
C15 C20 1.422(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(6) . ?
C18 C19 1.386(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(6) . ?
C21 C22 1.387(6) . ?
C21 C26 1.396(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 C27 1.428(6) . ?
C27 C28 1.383(6) . ?
C27 C32 1.399(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(6) . ?
C33 C34 1.385(6) . ?
C33 C38 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(6) . ?
C38 C39 1.427(6) . ?
C39 C40 1.385(6) . ?
C39 C44 1.405(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.497(6) . ?
C47 C48 1.380(7) . ?
C47 C52 1.378(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.367(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(6) . ?
C52 H52 0.9500 . ?
N56 C55 1.101(10) . ?
N56 N54 0.997(10) 2_647 ?
N54 N56 0.997(10) 2_647 ?
N54 C53 1.178(12) . ?

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 82.75(12) . . ?
O1 In1 N2 140.68(12) . . ?
O1 In1 C45 111.95(16) . . ?
O2 In1 O1 91.98(11) . . ?
O2 In1 N1 125.89(13) . . ?
O2 In1 N2 82.21(12) . . ?
O2 In1 C45 111.49(15) . . ?
N1 In1 N2 70.10(12) . . ?
C45 In1 N1 120.39(15) . . ?
C45 In1 N2 106.28(16) . . ?
C9 O1 In1 132.3(3) . . ?
C20 O2 In1 131.7(3) . . ?
C1 N1 In1 111.9(3) . . ?
C7 N1 In1 126.7(3) . . ?
C7 N1 C1 120.5(4) . . ?
C6 N2 In1 111.0(3) . . ?
C14 N2 In1 126.4(3) . . ?
C14 N2 C6 122.5(4) . . ?
C21 N3 C11 125.5(4) . . ?
C21 N3 C32 108.2(3) . . ?
C32 N3 C11 125.5(4) . . ?
C33 N4 C18 127.6(4) . . ?
C44 N4 C18 124.5(4) . . ?
C44 N4 C33 107.8(4) . . ?
C2 C1 N1 124.0(4) . . ?
C2 C1 C6 120.5(4) . . ?
C6 C1 N1 115.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 N2 115.3(4) . . ?
C5 C6 N2 125.5(4) . . ?
C5 C6 C1 119.2(4) . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C8 126.7(4) . . ?
C8 C7 H7 116.7 . . ?
C9 C8 C7 124.3(4) . . ?
C13 C8 C7 116.0(4) . . ?
C13 C8 C9 119.7(4) . . ?
O1 C9 C8 125.0(4) . . ?
O1 C9 C10 117.7(4) . . ?
C10 C9 C8 117.3(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 N3 120.9(4) . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 N3 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
N2 C14 H14 117.1 . . ?
N2 C14 C15 125.9(4) . . ?
C15 C14 H14 117.1 . . ?
C14 C15 C20 125.1(4) . . ?
C16 C15 C14 117.0(4) . . ?
C16 C15 C20 117.9(4) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.4(4) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 N4 119.6(4) . . ?
C19 C18 N4 120.9(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
O2 C20 C15 124.0(4) . . ?
O2 C20 C19 117.9(4) . . ?
C19 C20 C15 118.2(4) . . ?
N3 C21 C26 108.8(4) . . ?
C22 C21 N3 129.3(4) . . ?
C22 C21 C26 121.8(4) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 117.0(4) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C27 107.3(4) . . ?
C25 C26 C21 119.6(4) . . ?
C25 C26 C27 133.1(4) . . ?
C28 C27 C26 133.1(4) . . ?
C28 C27 C32 119.4(4) . . ?
C32 C27 C26 107.5(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(4) . . ?
C32 C31 H31 120.9 . . ?
C27 C32 N3 108.3(4) . . ?
C31 C32 N3 130.4(4) . . ?
C31 C32 C27 121.2(4) . . ?
C34 C33 N4 130.0(4) . . ?
C34 C33 C38 121.2(4) . . ?
C38 C33 N4 108.8(4) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.3(5) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C39 107.5(4) . . ?
C37 C38 C33 119.7(5) . . ?
C37 C38 C39 132.8(5) . . ?
C40 C39 C38 134.2(5) . . ?
C40 C39 C44 118.7(4) . . ?
C44 C39 C38 107.0(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.7(5) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.0(5) . . ?
C44 C43 H43 121.0 . . ?
N4 C44 C39 108.8(4) . . ?
C43 C44 N4 129.9(4) . . ?
C43 C44 C39 121.3(4) . . ?
In1 C45 H45A 109.5 . . ?
In1 C45 H45B 109.5 . . ?
In1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C48 C47 C46 121.2(5) . . ?
C52 C47 C46 120.4(5) . . ?
C52 C47 C48 118.3(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.0(5) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
N54 N56 C55 150.1(12) 2_647 . ?
N56 N54 C53 141.9(13) 2_647 . ?

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 C9 C8 -11.7(7) . . . . ?
In1 O1 C9 C10 170.6(3) . . . . ?
In1 O2 C20 C15 -25.6(6) . . . . ?
In1 O2 C20 C19 154.4(3) . . . . ?
In1 N1 C1 C2 -147.6(4) . . . . ?
In1 N1 C1 C6 28.5(5) . . . . ?
In1 N1 C7 C8 11.4(6) . . . . ?
In1 N2 C6 C1 -31.0(4) . . . . ?
In1 N2 C6 C5 146.0(4) . . . . ?
In1 N2 C14 C15 0.9(6) . . . . ?
O1 C9 C10 C11 -178.8(4) . . . . ?
N1 C1 C2 C3 175.4(4) . . . . ?
N1 C1 C6 N2 2.1(6) . . . . ?
N1 C1 C6 C5 -175.1(4) . . . . ?
N1 C7 C8 C9 -1.0(7) . . . . ?
N1 C7 C8 C13 -179.8(4) . . . . ?
N2 C14 C15 C16 -173.3(4) . . . . ?
N2 C14 C15 C20 7.0(7) . . . . ?
N3 C11 C12 C13 -179.9(4) . . . . ?
N3 C21 C22 C23 -178.6(4) . . . . ?
N3 C21 C26 C25 -179.6(4) . . . . ?
N3 C21 C26 C27 0.5(5) . . . . ?
N4 C18 C19 C20 177.8(4) . . . . ?
N4 C33 C34 C35 178.2(5) . . . . ?
N4 C33 C38 C37 -179.4(4) . . . . ?
N4 C33 C38 C39 1.1(5) . . . . ?
C1 N1 C7 C8 179.7(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C1 C6 N2 178.3(4) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 N2 -177.7(4) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C6 N2 C14 C15 -177.3(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C7 N1 C1 C2 42.5(6) . . . . ?
C7 N1 C1 C6 -141.4(4) . . . . ?
C7 C8 C9 O1 0.2(7) . . . . ?
C7 C8 C9 C10 177.9(4) . . . . ?
C7 C8 C13 C12 -179.6(4) . . . . ?
C8 C9 C10 C11 3.3(7) . . . . ?
C9 C8 C13 C12 1.5(7) . . . . ?
C9 C10 C11 N3 178.0(4) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 N3 C21 C22 -14.2(8) . . . . ?
C11 N3 C21 C26 170.3(4) . . . . ?
C11 N3 C32 C27 -170.9(4) . . . . ?
C11 N3 C32 C31 5.2(8) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C13 C8 C9 O1 179.0(4) . . . . ?
C13 C8 C9 C10 -3.3(6) . . . . ?
C14 N2 C6 C1 147.5(4) . . . . ?
C14 N2 C6 C5 -35.5(7) . . . . ?
C14 C15 C16 C17 177.0(4) . . . . ?
C14 C15 C20 O2 4.6(7) . . . . ?
C14 C15 C20 C19 -175.4(4) . . . . ?
C15 C16 C17 C18 -1.2(7) . . . . ?
C16 C15 C20 O2 -175.0(4) . . . . ?
C16 C15 C20 C19 5.0(6) . . . . ?
C16 C17 C18 N4 -176.1(4) . . . . ?
C16 C17 C18 C19 4.0(7) . . . . ?
C17 C18 C19 C20 -2.2(7) . . . . ?
C18 N4 C33 C34 0.5(8) . . . . ?
C18 N4 C33 C38 178.0(4) . . . . ?
C18 N4 C44 C39 -178.0(4) . . . . ?
C18 N4 C44 C43 4.4(8) . . . . ?
C18 C19 C20 O2 177.7(4) . . . . ?
C18 C19 C20 C15 -2.3(7) . . . . ?
C20 C15 C16 C17 -3.3(7) . . . . ?
C21 N3 C11 C10 142.8(4) . . . . ?
C21 N3 C11 C12 -37.7(6) . . . . ?
C21 N3 C32 C27 -1.0(5) . . . . ?
C21 N3 C32 C31 175.1(5) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C21 C26 C27 C28 -177.7(5) . . . . ?
C21 C26 C27 C32 -1.1(5) . . . . ?
C22 C21 C26 C25 4.4(7) . . . . ?
C22 C21 C26 C27 -175.5(4) . . . . ?
C22 C23 C24 C25 3.5(8) . . . . ?
C23 C24 C25 C26 -2.6(8) . . . . ?
C24 C25 C26 C21 -1.2(7) . . . . ?
C24 C25 C26 C27 178.6(5) . . . . ?
C25 C26 C27 C28 2.5(10) . . . . ?
C25 C26 C27 C32 179.1(5) . . . . ?
C26 C21 C22 C23 -3.6(7) . . . . ?
C26 C27 C28 C29 175.6(5) . . . . ?
C26 C27 C32 N3 1.3(5) . . . . ?
C26 C27 C32 C31 -175.3(4) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C27 C32 N3 178.4(4) . . . . ?
C28 C27 C32 C31 1.9(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C31 C32 N3 -177.5(4) . . . . ?
C30 C31 C32 C27 -1.8(7) . . . . ?
C32 N3 C11 C10 -48.9(6) . . . . ?
C32 N3 C11 C12 130.6(5) . . . . ?
C32 N3 C21 C22 175.9(5) . . . . ?
C32 N3 C21 C26 0.3(5) . . . . ?
C32 C27 C28 C29 -0.7(7) . . . . ?
C33 N4 C18 C17 -137.4(5) . . . . ?
C33 N4 C18 C19 42.5(7) . . . . ?
C33 N4 C44 C39 1.8(5) . . . . ?
C33 N4 C44 C43 -175.8(5) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C33 C38 C39 C40 178.2(5) . . . . ?
C33 C38 C39 C44 0.0(5) . . . . ?
C34 C33 C38 C37 -1.6(7) . . . . ?
C34 C33 C38 C39 178.8(4) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C33 1.4(7) . . . . ?
C36 C37 C38 C39 -179.2(5) . . . . ?
C37 C38 C39 C40 -1.3(10) . . . . ?
C37 C38 C39 C44 -179.5(5) . . . . ?
C38 C33 C34 C35 1.0(7) . . . . ?
C38 C39 C40 C41 -177.6(5) . . . . ?
C38 C39 C44 N4 -1.1(5) . . . . ?
C38 C39 C44 C43 176.7(4) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
C40 C39 C44 N4 -179.6(4) . . . . ?
C40 C39 C44 C43 -1.8(7) . . . . ?
C40 C41 C42 C43 -2.1(8) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C42 C43 C44 N4 178.5(5) . . . . ?
C42 C43 C44 C39 1.2(7) . . . . ?
C44 N4 C18 C17 42.4(6) . . . . ?
C44 N4 C18 C19 -137.7(5) . . . . ?
C44 N4 C33 C34 -179.3(5) . . . . ?
C44 N4 C33 C38 -1.8(5) . . . . ?
C44 C39 C40 C41 0.4(7) . . . . ?
C46 C47 C48 C49 -179.5(5) . . . . ?
C46 C47 C52 C51 178.9(5) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C48 C47 C52 C51 -1.7(7) . . . . ?
C48 C49 C50 C51 -0.9(8) . . . . ?
C49 C50 C51 C52 0.4(8) . . . . ?
C50 C51 C52 C47 1.0(7) . . . . ?
C52 C47 C48 C49 1.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
