# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_p212121
_database_code_depnum_ccdc_archive 'CCDC 2489168'
loop_
_audit_author_name
_audit_author_address
'Thitirat Piyawongsiri'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H59 In N2 O3'
_chemical_formula_sum            'C40 H59 In N2 O3'
_chemical_formula_weight         730.71
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0190(3)
_cell_length_b                   17.8022(6)
_cell_length_c                   24.8113(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4425.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      4.34
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.5528.
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    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33547
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                7551
_reflns_number_total             7932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.305(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.050
_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)+(0.0725P)²+24.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.695(17)
 0.305(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C18 \\sim N1-C18A
 with sigma of 0.02
 N2-C18 \\sim N2-C18A
 with sigma of 0.04
 N1-C19 \\sim N1-C19A
 with sigma of 0.04
 N2-C19 \\sim N2-C19A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C11, C8, C9, C10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C38, C37, C39, C40
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C28, C26, C25, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C14, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C19A, C18A, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C18(H18A,H18B), C5(H5A,H5B), C21(H21A,H21B), C4(H4A,H4B),
 C19(H19A,H19B), C18A(H18C,H18D), C19A(H19C,H19D)
6.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C12(H12)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C15(H15A,H15B,
 H15C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C)
;
_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 0.72662(6) 0.30606(4) 0.40100(3) 0.0351(2) Uani 1 1 d . . . . .
O2 O 0.5793(6) 0.2247(4) 0.3889(4) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.5860(8) 0.3822(5) 0.4272(4) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.8562(9) 0.3535(5) 0.4644(3) 0.0361(19) Uani 1 1 d D . . . .
O3 O 0.8021(8) 0.3250(6) 0.3265(3) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.8512(8) 0.2111(6) 0.4281(4) 0.043(2) Uani 1 1 d D . . . .
C24 C 0.6313(11) -0.0012(7) 0.3477(4) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.7393(10) 0.5335(6) 0.5094(4) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.5194(11) 0.0405(7) 0.3350(4) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.451645 0.015153 0.315340 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4947(10) 0.1151(6) 0.3477(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.7206(11) 0.4638(6) 0.4809(4) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.8697(13) 0.0123(8) 0.3913(6) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.919700 -0.009882 0.360840 0.066 Uiso 1 1 calc R U . . .
H22B H 0.860883 -0.025825 0.420137 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9619(17) 0.3025(11) 0.4843(8) 0.030(5) Uani 0.58(4) 1 d D . P A 1
H18A H 0.933665 0.279079 0.518680 0.036 Uiso 0.58(4) 1 calc R U P A 1
H18B H 1.045082 0.331097 0.490923 0.036 Uiso 0.58(4) 1 calc R U P A 1
C23 C 0.7354(12) 0.0391(6) 0.3733(4) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.4995(11) 0.5014(6) 0.4526(5) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.3643(12) 0.1543(7) 0.3320(6) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.6391(11) 0.5859(7) 0.5108(5) 0.045(3) Uani 1 1 d . . . . .
C20 C 0.8360(10) 0.1432(6) 0.4114(5) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.6033(10) 0.4457(6) 0.4525(5) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.8776(11) 0.5348(7) 0.5345(5) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.930017 0.577542 0.520315 0.058 Uiso 1 1 calc R U . . .
H5B H 0.871045 0.539821 0.574186 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7148(9) 0.1163(5) 0.3874(4) 0.028(2) Uani 1 1 d . . . . .
C35 C 0.5991(11) 0.1551(7) 0.3747(5) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.8425(10) 0.4173(6) 0.4855(4) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.2924(11) 0.1878(8) 0.3802(6) 0.060(3) Uani 1 1 d . . . . .
H33A H 0.274217 0.148215 0.406616 0.090 Uiso 1 1 calc R U . . .
H33B H 0.208013 0.210231 0.368333 0.090 Uiso 1 1 calc R U . . .
H33C H 0.348524 0.226576 0.396677 0.090 Uiso 1 1 calc R U . . .
C12 C 0.5219(11) 0.5653(8) 0.4824(6) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.449849 0.599958 0.484247 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9402(12) 0.0820(8) 0.4124(6) 0.059(4) Uani 1 1 d . . . . .
H21A H 0.973147 0.073709 0.449526 0.071 Uiso 1 1 calc R U . . .
H21B H 1.016741 0.095248 0.389010 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6470(18) 0.6592(11) 0.5407(11) 0.100(3) Uani 1 1 d . . . . .
C32 C 0.2672(14) 0.1018(9) 0.3036(6) 0.069(4) Uani 1 1 d . . . . .
H32A H 0.311093 0.079041 0.272338 0.104 Uiso 1 1 calc R U . . .
H32B H 0.188978 0.130370 0.291635 0.104 Uiso 1 1 calc R U . . .
H32C H 0.238932 0.062290 0.328612 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3655(12) 0.4863(9) 0.4242(7) 0.064(3) Uani 1 1 d . . . . .
C17 C 0.2684(14) 0.5522(8) 0.4297(7) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.243610 0.558482 0.467638 0.103 Uiso 1 1 calc R U . . .
H17B H 0.188090 0.542081 0.408316 0.103 Uiso 1 1 calc R U . . .
H17C H 0.311149 0.598215 0.416611 0.103 Uiso 1 1 calc R U . . .
C4 C 0.9433(12) 0.4610(8) 0.5197(5) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.966282 0.432350 0.552575 0.058 Uiso 1 1 calc R U . . .
H4B H 1.026068 0.470213 0.498926 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2985(10) 0.4162(8) 0.4443(7) 0.064(3) Uani 1 1 d . . . . .
H15A H 0.342022 0.372116 0.428427 0.095 Uiso 1 1 calc R U . . .
H15B H 0.204171 0.416873 0.433936 0.095 Uiso 1 1 calc R U . . .
H15C H 0.305744 0.413795 0.483666 0.095 Uiso 1 1 calc R U . . .
C25 C 0.6402(14) -0.0881(9) 0.3320(6) 0.062(3) Uani 1 1 d . . . . .
C37 C 0.8610(16) 0.3877(12) 0.3060(7) 0.081(2) Uani 1 1 d . . . . .
C19 C 0.9861(15) 0.2425(11) 0.4423(11) 0.038(6) Uani 0.58(4) 1 d D . P A 1
H19A H 1.029274 0.264398 0.409994 0.046 Uiso 0.58(4) 1 calc R U P A 1
H19B H 1.044547 0.202539 0.456844 0.046 Uiso 0.58(4) 1 calc R U P A 1
C26 C 0.6649(17) -0.1310(9) 0.3825(7) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.743339 -0.110330 0.400861 0.110 Uiso 1 1 calc R U . . .
H26B H 0.680811 -0.183902 0.373728 0.110 Uiso 1 1 calc R U . . .
H26C H 0.586886 -0.126899 0.406116 0.110 Uiso 1 1 calc R U . . .
C34 C 0.3928(14) 0.2178(9) 0.2903(7) 0.073(5) Uani 1 1 d . . . . .
H34A H 0.408076 0.265273 0.309320 0.109 Uiso 1 1 calc R U . . .
H34B H 0.315985 0.223225 0.266109 0.109 Uiso 1 1 calc R U . . .
H34C H 0.472186 0.204914 0.269139 0.109 Uiso 1 1 calc R U . . .
C16 C 0.3942(14) 0.4776(9) 0.3621(7) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.441107 0.522345 0.348989 0.103 Uiso 1 1 calc R U . . .
H16B H 0.309578 0.472100 0.342694 0.103 Uiso 1 1 calc R U . . .
H16C H 0.449668 0.433117 0.356031 0.103 Uiso 1 1 calc R U . . .
C28 C 0.5152(15) -0.1161(8) 0.3068(7) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.442837 -0.114853 0.333366 0.099 Uiso 1 1 calc R U . . .
H28B H 0.528440 -0.167839 0.294379 0.099 Uiso 1 1 calc R U . . .
H28C H 0.491891 -0.084128 0.276078 0.099 Uiso 1 1 calc R U . . .
C39 C 1.0027(16) 0.3964(12) 0.3299(7) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.996251 0.415623 0.366839 0.126 Uiso 1 1 calc R U . . .
H39B H 1.054311 0.431582 0.307852 0.126 Uiso 1 1 calc R U . . .
H39C H 1.047287 0.347379 0.330261 0.126 Uiso 1 1 calc R U . . .
C38 C 0.8657(17) 0.3866(13) 0.2487(7) 0.087(3) Uani 1 1 d . . . . .
H38A H 0.910052 0.340480 0.236647 0.130 Uiso 1 1 calc R U . . .
H38B H 0.915600 0.430313 0.235767 0.130 Uiso 1 1 calc R U . . .
H38C H 0.774655 0.388064 0.234334 0.130 Uiso 1 1 calc R U . . .
C27 C 0.7549(17) -0.1021(9) 0.2952(7) 0.079(4) Uani 1 1 d . . . . .
H27A H 0.751066 -0.066884 0.264870 0.119 Uiso 1 1 calc R U . . .
H27B H 0.750465 -0.153725 0.281539 0.119 Uiso 1 1 calc R U . . .
H27C H 0.838705 -0.094954 0.314892 0.119 Uiso 1 1 calc R U . . .
C9 C 0.7662(17) 0.7008(10) 0.5279(10) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.843291 0.666975 0.528707 0.155 Uiso 1 1 calc R U . . .
H9B H 0.778732 0.740925 0.554502 0.155 Uiso 1 1 calc R U . . .
H9C H 0.757536 0.722839 0.491903 0.155 Uiso 1 1 calc R U . . .
C10 C 0.6582(19) 0.6391(11) 0.6036(11) 0.108(4) Uani 1 1 d . . . . .
H10A H 0.577253 0.612811 0.615167 0.162 Uiso 1 1 calc R U . . .
H10B H 0.668272 0.685540 0.624457 0.162 Uiso 1 1 calc R U . . .
H10C H 0.736021 0.606826 0.609555 0.162 Uiso 1 1 calc R U . . .
C40 C 0.7857(16) 0.4577(10) 0.3226(6) 0.079(3) Uani 1 1 d . . . . .
H40A H 0.689550 0.447660 0.321536 0.119 Uiso 1 1 calc R U . . .
H40B H 0.807027 0.498713 0.297701 0.119 Uiso 1 1 calc R U . . .
H40C H 0.811735 0.471952 0.359247 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5234(17) 0.7063(11) 0.5364(11) 0.105(3) Uani 1 1 d . . . . .
H11A H 0.504583 0.716673 0.498340 0.157 Uiso 1 1 calc R U . . .
H11B H 0.536777 0.753700 0.555659 0.157 Uiso 1 1 calc R U . . .
H11C H 0.447913 0.679148 0.552300 0.157 Uiso 1 1 calc R U . . .
C18A C 0.986(2) 0.3128(14) 0.4666(14) 0.034(6) Uani 0.42(4) 1 d D . P A 2
H18C H 1.036318 0.329052 0.498815 0.041 Uiso 0.42(4) 1 calc R U P A 2
H18D H 1.039238 0.325094 0.434284 0.041 Uiso 0.42(4) 1 calc R U P A 2
C19A C 0.963(3) 0.2293(14) 0.4691(14) 0.042(6) Uani 0.42(4) 1 d D . P A 2
H19C H 0.934906 0.214240 0.505831 0.050 Uiso 0.42(4) 1 calc R U P A 2
H19D H 1.045455 0.201938 0.459704 0.050 Uiso 0.42(4) 1 calc R U 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 O2 2.089(7) . ?
In1 O1 2.060(8) . ?
In1 N1 2.207(8) . ?
In1 O3 2.026(7) . ?
In1 N2 2.207(10) . ?
O2 C35 1.304(13) . ?
O1 C1 1.304(13) . ?
N1 C18 1.480(17) . ?
N1 C3 1.257(14) . ?
N1 C18A 1.49(2) . ?
O3 C37 1.361(19) . ?
N2 C20 1.287(16) . ?
N2 C19 1.504(16) . ?
N2 C19A 1.55(2) . ?
C24 C29 1.381(18) . ?
C24 C23 1.415(16) . ?
C24 C25 1.600(19) . ?
C6 C2 1.440(15) . ?
C6 C7 1.371(16) . ?
C6 C5 1.520(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(17) . ?
C30 C31 1.532(16) . ?
C30 C35 1.430(15) . ?
C2 C1 1.408(15) . ?
C2 C3 1.481(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.496(17) . ?
C22 C21 1.519(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.51(2) . ?
C23 C36 1.433(13) . ?
C13 C1 1.438(15) . ?
C13 C12 1.375(18) . ?
C13 C14 1.540(16) . ?
C31 C33 1.518(19) . ?
C31 C32 1.522(18) . ?
C31 C34 1.559(19) . ?
C7 C12 1.417(17) . ?
C7 C8 1.50(2) . ?
C20 C36 1.434(15) . ?
C20 C21 1.509(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(18) . ?
C36 C35 1.385(15) . ?
C3 C4 1.532(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C8 C9 1.44(3) . ?
C8 C10 1.60(3) . ?
C8 C11 1.50(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 C17 1.530(19) . ?
C14 C15 1.50(2) . ?
C14 C16 1.58(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 C26 1.49(2) . ?
C25 C28 1.49(2) . ?
C25 C27 1.49(2) . ?
C37 C39 1.55(2) . ?
C37 C38 1.42(2) . ?
C37 C40 1.51(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.51(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 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
O2 In1 N1 141.5(4) . . ?
O2 In1 N2 85.0(3) . . ?
O1 In1 O2 91.0(3) . . ?
O1 In1 N1 85.7(3) . . ?
O1 In1 N2 142.6(4) . . ?
O3 In1 O2 104.4(4) . . ?
O3 In1 O1 115.7(4) . . ?
O3 In1 N1 111.5(4) . . ?
O3 In1 N2 101.2(4) . . ?
N2 In1 N1 75.2(3) . . ?
C35 O2 In1 126.2(7) . . ?
C1 O1 In1 129.1(7) . . ?
C18 N1 In1 115.1(9) . . ?
C3 N1 In1 125.3(7) . . ?
C3 N1 C18 119.5(10) . . ?
C3 N1 C18A 121.3(13) . . ?
C18A N1 In1 110.7(13) . . ?
C37 O3 In1 129.7(11) . . ?
C20 N2 In1 123.7(7) . . ?
C20 N2 C19 122.1(10) . . ?
C20 N2 C19A 119.7(12) . . ?
C19 N2 In1 107.1(10) . . ?
C19A N2 In1 116.6(11) . . ?
C29 C24 C23 115.4(11) . . ?
C29 C24 C25 120.6(10) . . ?
C23 C24 C25 124.0(11) . . ?
C2 C6 C5 109.5(9) . . ?
C7 C6 C2 120.2(10) . . ?
C7 C6 C5 130.3(10) . . ?
C24 C29 H29 116.3 . . ?
C24 C29 C30 127.3(10) . . ?
C30 C29 H29 116.3 . . ?
C29 C30 C31 122.0(10) . . ?
C29 C30 C35 116.9(10) . . ?
C35 C30 C31 121.1(10) . . ?
C6 C2 C3 109.7(9) . . ?
C1 C2 C6 123.5(10) . . ?
C1 C2 C3 126.8(9) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C23 C22 C21 105.1(10) . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
N1 C18 H18A 110.0 . . ?
N1 C18 H18B 110.0 . . ?
N1 C18 C19 108.5(14) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
C24 C23 C22 129.4(11) . . ?
C24 C23 C36 119.3(11) . . ?
C36 C23 C22 111.2(10) . . ?
C1 C13 C14 120.6(10) . . ?
C12 C13 C1 117.1(10) . . ?
C12 C13 C14 122.2(10) . . ?
C30 C31 C34 110.1(10) . . ?
C33 C31 C30 112.5(10) . . ?
C33 C31 C32 107.6(11) . . ?
C33 C31 C34 109.0(12) . . ?
C32 C31 C30 112.6(11) . . ?
C32 C31 C34 104.8(11) . . ?
C6 C7 C12 114.7(11) . . ?
C6 C7 C8 124.4(12) . . ?
C12 C7 C8 120.9(12) . . ?
N2 C20 C36 123.1(9) . . ?
N2 C20 C21 126.2(10) . . ?
C36 C20 C21 110.6(10) . . ?
O1 C1 C2 123.4(9) . . ?
O1 C1 C13 120.3(10) . . ?
C2 C1 C13 116.3(10) . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C4 C5 C6 106.5(9) . . ?
C4 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C23 C36 C20 107.4(9) . . ?
C35 C36 C23 122.9(10) . . ?
C35 C36 C20 129.6(9) . . ?
O2 C35 C30 119.2(11) . . ?
O2 C35 C36 122.6(10) . . ?
C36 C35 C30 118.1(10) . . ?
N1 C3 C2 124.3(9) . . ?
N1 C3 C4 128.2(10) . . ?
C2 C3 C4 107.6(9) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C12 C7 128.0(11) . . ?
C13 C12 H12 116.0 . . ?
C7 C12 H12 116.0 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 C22 105.2(10) . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C7 C8 C10 106.9(17) . . ?
C9 C8 C7 112.4(16) . . ?
C9 C8 C10 105.7(18) . . ?
C9 C8 C11 112.4(17) . . ?
C11 C8 C7 113.9(15) . . ?
C11 C8 C10 104.6(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C14 C16 107.8(12) . . ?
C17 C14 C13 112.3(11) . . ?
C17 C14 C16 106.1(13) . . ?
C15 C14 C13 112.6(12) . . ?
C15 C14 C17 108.9(12) . . ?
C15 C14 C16 108.9(13) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C4 C3 106.8(9) . . ?
C5 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C25 C24 107.4(11) . . ?
C26 C25 C27 107.6(14) . . ?
C28 C25 C24 112.4(12) . . ?
C28 C25 C26 108.8(14) . . ?
C28 C25 C27 109.7(12) . . ?
C27 C25 C24 110.8(12) . . ?
O3 C37 C39 109.6(13) . . ?
O3 C37 C38 112.1(17) . . ?
O3 C37 C40 110.9(13) . . ?
C38 C37 C39 110.8(14) . . ?
C38 C37 C40 107.5(15) . . ?
C40 C37 C39 105.8(17) . . ?
N2 C19 C18 106.3(14) . . ?
N2 C19 H19A 110.5 . . ?
N2 C19 H19B 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C18A H18C 109.6 . . ?
N1 C18A H18D 109.6 . . ?
N1 C18A C19A 110.5(18) . . ?
H18C C18A H18D 108.1 . . ?
C19A C18A H18C 109.6 . . ?
C19A C18A H18D 109.6 . . ?
N2 C19A H19C 110.3 . . ?
N2 C19A H19D 110.3 . . ?
C18A C19A N2 106.9(19) . . ?
C18A C19A H19C 110.3 . . ?
C18A C19A H19D 110.3 . . ?
H19C C19A H19D 108.6 . . ?

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 O2 C35 C30 -155.3(8) . . . . ?
In1 O2 C35 C36 28.7(16) . . . . ?
In1 O1 C1 C2 -19.9(18) . . . . ?
In1 O1 C1 C13 160.5(9) . . . . ?
In1 N1 C18 C19 21(2) . . . . ?
In1 N1 C3 C2 15.0(15) . . . . ?
In1 N1 C3 C4 -165.1(9) . . . . ?
In1 N1 C18A C19A -50(3) . . . . ?
In1 O3 C37 C39 73.5(18) . . . . ?
In1 O3 C37 C38 -163.1(11) . . . . ?
In1 O3 C37 C40 -42.9(17) . . . . ?
In1 N2 C20 C36 -20.3(16) . . . . ?
In1 N2 C20 C21 157.9(10) . . . . ?
In1 N2 C19 C18 57(2) . . . . ?
In1 N2 C19A C18A -18(3) . . . . ?
N1 C18 C19 N2 -50(3) . . . . ?
N1 C3 C4 C5 179.5(11) . . . . ?
N1 C18A C19A N2 43(4) . . . . ?
N2 C20 C36 C23 179.3(11) . . . . ?
N2 C20 C36 C35 4.3(19) . . . . ?
N2 C20 C21 C22 176.8(12) . . . . ?
C24 C29 C30 C31 -178.8(11) . . . . ?
C24 C29 C30 C35 3.5(17) . . . . ?
C24 C23 C36 C20 -178.8(10) . . . . ?
C24 C23 C36 C35 -3.4(15) . . . . ?
C6 C2 C1 O1 -179.1(11) . . . . ?
C6 C2 C1 C13 0.5(17) . . . . ?
C6 C2 C3 N1 -179.5(10) . . . . ?
C6 C2 C3 C4 0.5(12) . . . . ?
C6 C7 C12 C13 -3(2) . . . . ?
C6 C7 C8 C9 51(3) . . . . ?
C6 C7 C8 C10 -64.3(18) . . . . ?
C6 C7 C8 C11 -179.3(16) . . . . ?
C6 C5 C4 C3 0.4(13) . . . . ?
C29 C24 C23 C22 -178.6(12) . . . . ?
C29 C24 C23 C36 4.4(15) . . . . ?
C29 C24 C25 C26 -123.3(13) . . . . ?
C29 C24 C25 C28 -3.6(18) . . . . ?
C29 C24 C25 C27 119.5(14) . . . . ?
C29 C30 C31 C33 123.9(11) . . . . ?
C29 C30 C31 C32 2.2(16) . . . . ?
C29 C30 C31 C34 -114.4(13) . . . . ?
C29 C30 C35 O2 -178.0(10) . . . . ?
C29 C30 C35 C36 -1.9(15) . . . . ?
C2 C6 C7 C12 -0.3(16) . . . . ?
C2 C6 C7 C8 178.1(15) . . . . ?
C2 C6 C5 C4 0.0(13) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C22 C23 C36 C20 3.7(12) . . . . ?
C22 C23 C36 C35 179.1(10) . . . . ?
C18 N1 C3 C2 -161.5(14) . . . . ?
C18 N1 C3 C4 18.5(19) . . . . ?
C23 C24 C29 C30 -4.8(17) . . . . ?
C23 C24 C25 C26 58.9(15) . . . . ?
C23 C24 C25 C28 178.6(12) . . . . ?
C23 C24 C25 C27 -58.3(17) . . . . ?
C23 C22 C21 C20 6.6(14) . . . . ?
C23 C36 C35 O2 178.0(10) . . . . ?
C23 C36 C35 C30 2.0(15) . . . . ?
C31 C30 C35 O2 4.3(16) . . . . ?
C31 C30 C35 C36 -179.5(10) . . . . ?
C7 C6 C2 C1 1.3(16) . . . . ?
C7 C6 C2 C3 -180.0(10) . . . . ?
C7 C6 C5 C4 179.6(11) . . . . ?
C20 N2 C19 C18 -151.9(16) . . . . ?
C20 N2 C19A C18A 161(2) . . . . ?
C20 C36 C35 O2 -7.8(19) . . . . ?
C20 C36 C35 C30 176.3(10) . . . . ?
C1 C2 C3 N1 -0.8(18) . . . . ?
C1 C2 C3 C4 179.2(11) . . . . ?
C1 C13 C12 C7 4(2) . . . . ?
C1 C13 C14 C17 179.3(13) . . . . ?
C1 C13 C14 C15 55.9(18) . . . . ?
C1 C13 C14 C16 -64.2(17) . . . . ?
C5 C6 C2 C1 -179.1(11) . . . . ?
C5 C6 C2 C3 -0.3(12) . . . . ?
C5 C6 C7 C12 -179.9(12) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C36 C20 C21 C22 -4.7(15) . . . . ?
C35 C30 C31 C33 -58.5(14) . . . . ?
C35 C30 C31 C32 179.8(11) . . . . ?
C35 C30 C31 C34 63.2(15) . . . . ?
C3 N1 C18 C19 -162.2(16) . . . . ?
C3 N1 C18A C19A 148(2) . . . . ?
C3 C2 C1 O1 2.3(19) . . . . ?
C3 C2 C1 C13 -178.1(10) . . . . ?
C12 C13 C1 O1 176.6(12) . . . . ?
C12 C13 C1 C2 -3.0(17) . . . . ?
C12 C13 C14 C17 4(2) . . . . ?
C12 C13 C14 C15 -118.9(14) . . . . ?
C12 C13 C14 C16 121.0(14) . . . . ?
C12 C7 C8 C9 -130.5(18) . . . . ?
C12 C7 C8 C10 114.0(16) . . . . ?
C12 C7 C8 C11 -1(3) . . . . ?
C21 C22 C23 C24 176.2(12) . . . . ?
C21 C22 C23 C36 -6.6(14) . . . . ?
C21 C20 C36 C23 0.8(13) . . . . ?
C21 C20 C36 C35 -174.2(11) . . . . ?
C8 C7 C12 C13 178.9(17) . . . . ?
C14 C13 C1 O1 1.5(19) . . . . ?
C14 C13 C1 C2 -178.1(12) . . . . ?
C14 C13 C12 C7 179.4(14) . . . . ?
C25 C24 C29 C30 177.3(11) . . . . ?
C25 C24 C23 C22 -0.7(19) . . . . ?
C25 C24 C23 C36 -177.7(10) . . . . ?
C19 N2 C20 C36 -167.0(16) . . . . ?
C19 N2 C20 C21 11(2) . . . . ?
C18A N1 C3 C2 174.6(17) . . . . ?
C18A N1 C3 C4 -5(2) . . . . ?
C19A N2 C20 C36 160.1(19) . . . . ?
C19A N2 C20 C21 -22(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.890 0.159 0.184 260.5 55.6 '0.8 DCM,0.5 hexane'
2 -0.195 0.341 0.816 260.5 58.5 '0.8 DCM,0.5 hexane'
3 -0.747 0.659 0.316 260.5 55.3 '0.8 DCM,0.5 hexane'
4 -0.128 0.841 0.684 260.5 55.2 '0.8 DCM,0.5 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.695(17)
2 0.305(17)

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

data_c2
_database_code_depnum_ccdc_archive 'CCDC 2489170'
loop_
_audit_author_name
_audit_author_address
'Thitirat Piyawongsiri'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H65 In N2 O3'
_chemical_formula_sum            'C44 H65 In N2 O3'
_chemical_formula_weight         784.80
_chemical_absolute_configuration ?
_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.2934(7)
_cell_length_b                   33.327(2)
_cell_length_c                   12.3176(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.651(3)
_cell_angle_gamma                90
_cell_volume                     4068.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.9300.
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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56659
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                11026
_reflns_number_total             11529
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.071
_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)+(0.0074P)²+3.7455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982
 0.018
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C23(H23), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C19(H19A,H19B), C20(H20A,H20B), C39(H39A,H39B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C12(H12)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C43(H43A,H43B,
 H43C), C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C30(H30A,
 H30B,H30C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C),
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.41321(2) 0.34728(2) 0.60720(2) 0.01081(4) Uani 1 1 d . . . . .
O2 O 0.37817(19) 0.40729(5) 0.62665(16) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.28405(18) 0.34226(5) 0.44534(15) 0.0133(4) Uani 1 1 d . . . . .
O3 O 0.3537(2) 0.30923(6) 0.70998(16) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.6155(2) 0.35684(7) 0.72818(18) 0.0133(4) Uani 1 1 d . . . . .
N1 N 0.5660(2) 0.32080(6) 0.53123(18) 0.0121(4) Uani 1 1 d . . . . .
C4 C 0.6923(3) 0.33325(8) 0.3869(2) 0.0144(5) Uani 1 1 d . . . . .
C26 C 0.4480(3) 0.43359(8) 0.7001(2) 0.0134(5) Uani 1 1 d . . . . .
C32 C 0.4651(3) 0.49814(8) 0.7910(2) 0.0155(5) Uani 1 1 d . . . . .
H32 H 0.422756 0.522641 0.801219 0.019 Uiso 1 1 calc R U . . .
C17 C 0.0417(3) 0.39180(9) 0.3277(3) 0.0198(6) Uani 1 1 d . . . . .
H17A H 0.101399 0.387406 0.403468 0.030 Uiso 1 1 calc R U . . .
H17B H -0.052497 0.390548 0.330409 0.030 Uiso 1 1 calc R U . . .
H17C H 0.059952 0.418241 0.300278 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4518(3) 0.34413(7) 0.3424(2) 0.0103(4) Uani 1 1 d . . . . .
C22 C 0.8094(3) 0.30594(8) 0.8207(2) 0.0193(6) Uani 1 1 d . . . . .
H22A H 0.801805 0.312682 0.896985 0.023 Uiso 1 1 calc R U . . .
H22B H 0.886329 0.321103 0.807206 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4287(3) 0.37755(9) 0.0373(2) 0.0176(6) Uani 1 1 d . . . . .
C27 C 0.3884(3) 0.47094(8) 0.7143(2) 0.0148(5) Uani 1 1 d . . . . .
C6 C 0.4898(3) 0.35212(7) 0.2427(2) 0.0119(5) Uani 1 1 d . . . . .
C33 C 0.5999(3) 0.49275(8) 0.8550(2) 0.0133(5) Uani 1 1 d . . . . .
C28 C 0.2424(3) 0.48069(8) 0.6471(2) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.5687(3) 0.33125(7) 0.4307(2) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.3944(3) 0.36496(8) 0.1456(2) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.3177(3) 0.34794(7) 0.3504(2) 0.0104(4) Uani 1 1 d . . . . .
C31 C 0.1971(3) 0.52218(9) 0.6771(3) 0.0258(6) Uani 1 1 d . . . . .
H31A H 0.256794 0.542826 0.660532 0.039 Uiso 1 1 calc R U . . .
H31B H 0.201329 0.522949 0.757553 0.039 Uiso 1 1 calc R U . . .
H31C H 0.104273 0.527247 0.632497 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2599(3) 0.36637(8) 0.1542(2) 0.0139(5) Uani 1 1 d . . . . .
H12 H 0.192264 0.373836 0.088161 0.017 Uiso 1 1 calc R U . . .
C19 C 0.7127(3) 0.26250(8) 0.6033(2) 0.0188(5) Uani 1 1 d . . . . .
H19A H 0.631286 0.247851 0.609479 0.023 Uiso 1 1 calc R U . . .
H19B H 0.725991 0.256685 0.528248 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6798(3) 0.31719(8) 0.7326(2) 0.0165(5) Uani 1 1 d . . . . .
H23 H 0.610973 0.297912 0.745440 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2170(3) 0.35790(8) 0.2497(2) 0.0125(5) Uani 1 1 d . . . . .
C25 C 0.5831(3) 0.42710(7) 0.7647(2) 0.0126(5) Uani 1 1 d . . . . .
C37 C 0.5812(3) 0.56131(9) 0.9415(3) 0.0249(6) Uani 1 1 d . . . . .
H37A H 0.502910 0.552087 0.965557 0.037 Uiso 1 1 calc R U . . .
H37B H 0.550524 0.573368 0.866307 0.037 Uiso 1 1 calc R U . . .
H37C H 0.630994 0.581322 0.995010 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8346(3) 0.24769(8) 0.6944(2) 0.0195(5) Uani 1 1 d . . . . .
H20A H 0.837382 0.218019 0.691819 0.023 Uiso 1 1 calc R U . . .
H20B H 0.917719 0.257967 0.678264 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2114(3) 0.25926(9) 0.5957(3) 0.0259(6) Uani 1 1 d . . . . .
H43A H 0.221578 0.271478 0.526094 0.039 Uiso 1 1 calc R U . . .
H43B H 0.122133 0.246788 0.581225 0.039 Uiso 1 1 calc R U . . .
H43C H 0.281237 0.238802 0.621758 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6394(3) 0.34397(9) 0.2617(2) 0.0158(5) Uani 1 1 d . . . . .
C11 C 0.5157(3) 0.41609(9) 0.0600(3) 0.0264(6) Uani 1 1 d . . . . .
H11A H 0.467147 0.437168 0.088454 0.040 Uiso 1 1 calc R U . . .
H11B H 0.533857 0.425087 -0.010216 0.040 Uiso 1 1 calc R U . . .
H11C H 0.601205 0.410422 0.116181 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6907(3) 0.30740(8) 0.6136(2) 0.0155(5) Uani 1 1 d . . . . .
H18 H 0.769207 0.322242 0.599811 0.019 Uiso 1 1 calc R U . . .
C42 C 0.1152(3) 0.32358(10) 0.6472(3) 0.0265(6) Uani 1 1 d . . . . .
H42A H 0.125361 0.344196 0.705623 0.040 Uiso 1 1 calc R U . . .
H42B H 0.026284 0.310959 0.633924 0.040 Uiso 1 1 calc R U . . .
H42C H 0.123525 0.335959 0.577221 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6586(3) 0.45658(8) 0.8380(2) 0.0135(5) Uani 1 1 d . . . . .
C14 C 0.0673(3) 0.35903(8) 0.2473(2) 0.0145(5) Uani 1 1 d . . . . .
C44 C 0.2164(3) 0.27234(10) 0.7968(3) 0.0244(6) Uani 1 1 d . . . . .
H44A H 0.289616 0.252867 0.822274 0.037 Uiso 1 1 calc R U . . .
H44B H 0.129342 0.258648 0.784690 0.037 Uiso 1 1 calc R U . . .
H44C H 0.224085 0.293200 0.854305 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2321(3) 0.48090(9) 0.5197(2) 0.0226(6) Uani 1 1 d . . . . .
H30A H 0.140123 0.488123 0.477330 0.034 Uiso 1 1 calc R U . . .
H30B H 0.253976 0.454159 0.496511 0.034 Uiso 1 1 calc R U . . .
H30C H 0.295763 0.500539 0.504273 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6736(3) 0.52555(8) 0.9376(2) 0.0165(5) Uani 1 1 d . . . . .
C41 C 0.2258(3) 0.29157(8) 0.6862(2) 0.0187(5) Uani 1 1 d . . . . .
C15 C -0.0240(3) 0.36826(10) 0.1294(2) 0.0234(6) Uani 1 1 d . . . . .
H15A H -0.002087 0.394905 0.105602 0.035 Uiso 1 1 calc R U . . .
H15B H -0.118556 0.367708 0.131129 0.035 Uiso 1 1 calc R U . . .
H15C H -0.009553 0.348064 0.075943 0.035 Uiso 1 1 calc R U . . .
C39 C 0.8004(3) 0.44139(9) 0.8901(3) 0.0267(7) Uani 1 1 d . . . . .
H39A H 0.820179 0.440800 0.973342 0.032 Uiso 1 1 calc R U . . .
H39B H 0.867361 0.458929 0.869025 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7216(4) 0.50929(9) 1.0591(2) 0.0260(7) Uani 1 1 d . . . . .
H35A H 0.786842 0.487622 1.062251 0.039 Uiso 1 1 calc R U . . .
H35B H 0.644015 0.498961 1.082297 0.039 Uiso 1 1 calc R U . . .
H35C H 0.764368 0.530970 1.110073 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1435(3) 0.44980(9) 0.6723(3) 0.0250(6) Uani 1 1 d . . . . .
H29A H 0.149788 0.450066 0.753134 0.038 Uiso 1 1 calc R U . . .
H29B H 0.166300 0.422999 0.650366 0.038 Uiso 1 1 calc R U . . .
H29C H 0.051308 0.456654 0.629531 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8329(3) 0.26080(9) 0.8122(2) 0.0215(6) Uani 1 1 d . . . . .
H21A H 0.920005 0.253538 0.865851 0.026 Uiso 1 1 calc R U . . .
H21B H 0.760706 0.246029 0.834513 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3018(3) 0.38815(10) -0.0579(2) 0.0246(6) Uani 1 1 d . . . . .
H10A H 0.241551 0.364845 -0.074188 0.037 Uiso 1 1 calc R U . . .
H10B H 0.328322 0.395619 -0.125842 0.037 Uiso 1 1 calc R U . . .
H10C H 0.254824 0.410703 -0.034170 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0232(3) 0.31800(8) 0.2822(2) 0.0182(5) Uani 1 1 d . . . . .
H16A H 0.037551 0.297335 0.230046 0.027 Uiso 1 1 calc R U . . .
H16B H -0.072617 0.318971 0.280003 0.027 Uiso 1 1 calc R U . . .
H16C H 0.076655 0.311544 0.358911 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8054(3) 0.39912(10) 0.8437(3) 0.0245(7) Uani 1 1 d . . . . .
C9 C 0.5049(3) 0.34451(10) -0.0074(2) 0.0245(6) Uani 1 1 d . . . . .
H9A H 0.595474 0.341428 0.043842 0.037 Uiso 1 1 calc R U . . .
H9B H 0.512057 0.351917 -0.082523 0.037 Uiso 1 1 calc R U . . .
H9C H 0.455716 0.319111 -0.011881 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6632(3) 0.39040(8) 0.7724(2) 0.0132(5) Uani 1 1 d . . . . .
C36 C 0.7946(3) 0.54159(10) 0.8995(3) 0.0290(7) Uani 1 1 d . . . . .
H36A H 0.836823 0.563764 0.948689 0.044 Uiso 1 1 calc R U . . .
H36B H 0.763363 0.551196 0.821542 0.044 Uiso 1 1 calc R U . . .
H36C H 0.860543 0.520030 0.903899 0.044 Uiso 1 1 calc R U . . .
H4A H 0.751(4) 0.3542(11) 0.433(3) 0.024(9) Uiso 1 1 d . . . . .
H5A H 0.653(4) 0.3212(11) 0.217(3) 0.028(10) Uiso 1 1 d . . . . .
H4B H 0.744(3) 0.3079(10) 0.400(3) 0.019(8) Uiso 1 1 d . . . . .
H5B H 0.689(4) 0.3691(11) 0.241(3) 0.031(10) Uiso 1 1 d . . . . .
H40A H 0.827(4) 0.3813(13) 0.904(4) 0.039(13) Uiso 1 1 d . . . . .
H40B H 0.875(4) 0.3984(13) 0.792(4) 0.046(12) Uiso 1 1 d . . . . .


_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
In01 O2 2.0574(18) . ?
In01 O1 2.0834(18) . ?
In01 O3 2.0012(19) . ?
In01 N2 2.232(2) . ?
In01 N1 2.219(2) . ?
O2 C26 1.324(3) . ?
O1 C1 1.320(3) . ?
O3 C41 1.399(3) . ?
N2 C23 1.472(3) . ?
N2 C24 1.282(3) . ?
N1 C3 1.294(3) . ?
N1 C18 1.474(3) . ?
C4 C3 1.511(4) . ?
C4 C5 1.533(4) . ?
C4 H4A 0.99(4) . ?
C4 H4B 0.99(3) . ?
C26 C27 1.419(4) . ?
C26 C25 1.419(4) . ?
C32 H32 0.9500 . ?
C32 C27 1.391(4) . ?
C32 C33 1.410(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.544(4) . ?
C2 C6 1.412(3) . ?
C2 C3 1.452(3) . ?
C2 C1 1.416(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(4) . ?
C22 C21 1.532(4) . ?
C8 C7 1.528(4) . ?
C8 C11 1.548(4) . ?
C8 C10 1.543(4) . ?
C8 C9 1.537(4) . ?
C27 C28 1.542(4) . ?
C6 C7 1.394(4) . ?
C6 C5 1.518(4) . ?
C33 C38 1.390(4) . ?
C33 C34 1.545(4) . ?
C28 C31 1.536(4) . ?
C28 C30 1.544(4) . ?
C28 C29 1.538(4) . ?
C7 C12 1.418(4) . ?
C1 C13 1.425(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(4) . ?
C19 C18 1.524(4) . ?
C23 H23 1.0000 . ?
C23 C18 1.536(4) . ?
C13 C14 1.533(4) . ?
C25 C38 1.416(3) . ?
C25 C24 1.464(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C34 1.534(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C41 1.528(4) . ?
C5 H5A 0.97(4) . ?
C5 H5B 1.05(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.539(4) . ?
C38 C39 1.515(4) . ?
C14 C15 1.534(4) . ?
C14 C16 1.538(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C41 1.533(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C35 1.543(4) . ?
C34 C36 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.526(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 C24 1.518(4) . ?
C40 H40A 0.93(4) . ?
C40 H40B 1.08(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In01 O1 95.90(7) . . ?
O2 In01 N2 86.84(8) . . ?
O2 In01 N1 127.04(8) . . ?
O1 In01 N2 152.85(8) . . ?
O1 In01 N1 84.62(7) . . ?
O3 In01 O2 116.68(9) . . ?
O3 In01 O1 109.22(8) . . ?
O3 In01 N2 93.31(8) . . ?
O3 In01 N1 112.81(9) . . ?
N1 In01 N2 72.47(8) . . ?
C26 O2 In01 130.01(17) . . ?
C1 O1 In01 125.76(16) . . ?
C41 O3 In01 124.44(16) . . ?
C23 N2 In01 103.06(16) . . ?
C24 N2 In01 126.13(18) . . ?
C24 N2 C23 130.5(2) . . ?
C3 N1 In01 119.84(17) . . ?
C3 N1 C18 120.0(2) . . ?
C18 N1 In01 114.53(16) . . ?
C3 C4 C5 105.3(2) . . ?
C3 C4 H4A 106(2) . . ?
C3 C4 H4B 112(2) . . ?
C5 C4 H4A 114(2) . . ?
C5 C4 H4B 113.0(19) . . ?
H4A C4 H4B 107(3) . . ?
O2 C26 C27 119.4(2) . . ?
O2 C26 C25 123.5(2) . . ?
C27 C26 C25 117.1(2) . . ?
C27 C32 H32 116.9 . . ?
C27 C32 C33 126.1(2) . . ?
C33 C32 H32 116.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C6 C2 C3 109.8(2) . . ?
C6 C2 C1 123.2(2) . . ?
C1 C2 C3 127.0(2) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C23 C22 C21 108.5(2) . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C7 C8 C11 109.2(2) . . ?
C7 C8 C10 112.3(2) . . ?
C7 C8 C9 112.1(2) . . ?
C10 C8 C11 106.1(2) . . ?
C9 C8 C11 109.4(3) . . ?
C9 C8 C10 107.5(2) . . ?
C26 C27 C28 120.7(2) . . ?
C32 C27 C26 118.0(2) . . ?
C32 C27 C28 121.3(2) . . ?
C2 C6 C5 109.9(2) . . ?
C7 C6 C2 120.5(2) . . ?
C7 C6 C5 129.6(2) . . ?
C32 C33 C34 120.8(2) . . ?
C38 C33 C32 115.3(2) . . ?
C38 C33 C34 123.9(2) . . ?
C27 C28 C30 109.7(2) . . ?
C31 C28 C27 112.1(2) . . ?
C31 C28 C30 107.4(2) . . ?
C31 C28 C29 107.0(2) . . ?
C29 C28 C27 110.7(2) . . ?
C29 C28 C30 109.9(2) . . ?
N1 C3 C4 126.2(2) . . ?
N1 C3 C2 124.6(2) . . ?
C2 C3 C4 109.1(2) . . ?
C6 C7 C8 123.9(2) . . ?
C6 C7 C12 115.0(2) . . ?
C12 C7 C8 121.1(2) . . ?
O1 C1 C2 122.8(2) . . ?
O1 C1 C13 120.1(2) . . ?
C2 C1 C13 117.0(2) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C12 H12 116.7 . . ?
C13 C12 C7 126.5(2) . . ?
C13 C12 H12 116.7 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 C19 C18 111.6(2) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
N2 C23 C22 123.1(2) . . ?
N2 C23 H23 104.6 . . ?
N2 C23 C18 107.6(2) . . ?
C22 C23 H23 104.6 . . ?
C22 C23 C18 110.6(2) . . ?
C18 C23 H23 104.6 . . ?
C1 C13 C14 120.9(2) . . ?
C12 C13 C1 117.4(2) . . ?
C12 C13 C14 121.7(2) . . ?
C26 C25 C24 127.8(2) . . ?
C38 C25 C26 122.5(2) . . ?
C38 C25 C24 109.6(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 113.0(2) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C4 C5 H5A 109(2) . . ?
C4 C5 H5B 112(2) . . ?
C6 C5 C4 105.5(2) . . ?
C6 C5 H5A 110(2) . . ?
C6 C5 H5B 111(2) . . ?
H5A C5 H5B 109(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C18 C19 111.2(2) . . ?
N1 C18 C23 108.5(2) . . ?
N1 C18 H18 109.1 . . ?
C19 C18 C23 109.8(2) . . ?
C19 C18 H18 109.1 . . ?
C23 C18 H18 109.1 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C33 C38 C25 120.8(2) . . ?
C33 C38 C39 129.4(2) . . ?
C25 C38 C39 109.8(2) . . ?
C13 C14 C17 110.5(2) . . ?
C13 C14 C15 112.2(2) . . ?
C13 C14 C16 110.1(2) . . ?
C15 C14 C17 107.4(2) . . ?
C15 C14 C16 107.0(2) . . ?
C16 C14 C17 109.6(2) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C34 C33 111.8(2) . . ?
C37 C34 C35 106.3(2) . . ?
C37 C34 C36 107.4(2) . . ?
C35 C34 C33 111.2(2) . . ?
C36 C34 C33 109.8(2) . . ?
C36 C34 C35 110.1(3) . . ?
O3 C41 C43 110.5(2) . . ?
O3 C41 C42 110.4(2) . . ?
O3 C41 C44 105.7(2) . . ?
C43 C41 C42 110.1(3) . . ?
C43 C41 C44 109.7(2) . . ?
C44 C41 C42 110.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C38 C39 C40 106.0(2) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 C22 113.0(2) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C40 H40A 109(3) . . ?
C39 C40 H40B 110(2) . . ?
C24 C40 C39 105.6(2) . . ?
C24 C40 H40A 109(3) . . ?
C24 C40 H40B 110(2) . . ?
H40A C40 H40B 114(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C24 C25 123.8(2) . . ?
N2 C24 C40 127.8(2) . . ?
C25 C24 C40 108.4(2) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In01 O2 C26 C27 -165.59(18) . . . . ?
In01 O2 C26 C25 16.3(4) . . . . ?
In01 O1 C1 C2 23.4(3) . . . . ?
In01 O1 C1 C13 -157.37(18) . . . . ?
In01 O3 C41 C43 72.9(3) . . . . ?
In01 O3 C41 C42 -49.0(3) . . . . ?
In01 O3 C41 C44 -168.45(19) . . . . ?
In01 N2 C23 C22 -167.9(2) . . . . ?
In01 N2 C23 C18 61.6(2) . . . . ?
In01 N2 C24 C25 10.6(4) . . . . ?
In01 N2 C24 C40 -172.2(2) . . . . ?
In01 N1 C3 C4 149.0(2) . . . . ?
In01 N1 C3 C2 -29.1(3) . . . . ?
In01 N1 C18 C19 119.2(2) . . . . ?
In01 N1 C18 C23 -1.7(3) . . . . ?
O2 C26 C27 C32 -179.1(2) . . . . ?
O2 C26 C27 C28 1.4(4) . . . . ?
O2 C26 C25 C38 176.2(2) . . . . ?
O2 C26 C25 C24 -7.1(4) . . . . ?
O1 C1 C13 C12 175.5(2) . . . . ?
O1 C1 C13 C14 -4.7(4) . . . . ?
N2 C23 C18 N1 -39.9(3) . . . . ?
N2 C23 C18 C19 -161.6(2) . . . . ?
C26 C27 C28 C31 178.7(3) . . . . ?
C26 C27 C28 C30 -62.1(3) . . . . ?
C26 C27 C28 C29 59.3(3) . . . . ?
C26 C25 C38 C33 4.0(4) . . . . ?
C26 C25 C38 C39 -177.3(3) . . . . ?
C26 C25 C24 N2 -7.2(4) . . . . ?
C26 C25 C24 C40 175.1(3) . . . . ?
C32 C27 C28 C31 -0.7(4) . . . . ?
C32 C27 C28 C30 118.5(3) . . . . ?
C32 C27 C28 C29 -120.1(3) . . . . ?
C32 C33 C38 C25 -2.9(4) . . . . ?
C32 C33 C38 C39 178.7(3) . . . . ?
C32 C33 C34 C37 2.2(4) . . . . ?
C32 C33 C34 C35 120.9(3) . . . . ?
C32 C33 C34 C36 -116.9(3) . . . . ?
C2 C6 C7 C8 174.8(2) . . . . ?
C2 C6 C7 C12 -4.2(4) . . . . ?
C2 C6 C5 C4 -4.3(3) . . . . ?
C2 C1 C13 C12 -5.3(3) . . . . ?
C2 C1 C13 C14 174.5(2) . . . . ?
C22 C23 C18 N1 -177.0(2) . . . . ?
C22 C23 C18 C19 61.3(3) . . . . ?
C8 C7 C12 C13 -176.1(3) . . . . ?
C27 C26 C25 C38 -1.9(4) . . . . ?
C27 C26 C25 C24 174.8(3) . . . . ?
C27 C32 C33 C38 0.0(4) . . . . ?
C27 C32 C33 C34 180.0(3) . . . . ?
C6 C2 C3 N1 -178.3(2) . . . . ?
C6 C2 C3 C4 3.4(3) . . . . ?
C6 C2 C1 O1 -176.7(2) . . . . ?
C6 C2 C1 C13 4.1(4) . . . . ?
C6 C7 C12 C13 2.8(4) . . . . ?
C33 C32 C27 C26 1.9(4) . . . . ?
C33 C32 C27 C28 -178.6(3) . . . . ?
C33 C38 C39 C40 177.6(3) . . . . ?
C3 N1 C18 C19 -87.3(3) . . . . ?
C3 N1 C18 C23 151.8(2) . . . . ?
C3 C4 C5 C6 6.1(3) . . . . ?
C3 C2 C6 C7 179.9(2) . . . . ?
C3 C2 C6 C5 0.7(3) . . . . ?
C3 C2 C1 O1 4.4(4) . . . . ?
C3 C2 C1 C13 -174.8(2) . . . . ?
C7 C6 C5 C4 176.5(3) . . . . ?
C7 C12 C13 C1 2.0(4) . . . . ?
C7 C12 C13 C14 -177.8(3) . . . . ?
C1 C2 C6 C7 0.9(4) . . . . ?
C1 C2 C6 C5 -178.4(2) . . . . ?
C1 C2 C3 N1 0.8(4) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C1 C13 C14 C17 63.2(3) . . . . ?
C1 C13 C14 C15 -177.0(2) . . . . ?
C1 C13 C14 C16 -58.0(3) . . . . ?
C12 C13 C14 C17 -117.1(3) . . . . ?
C12 C13 C14 C15 2.7(4) . . . . ?
C12 C13 C14 C16 121.8(3) . . . . ?
C19 C20 C21 C22 -50.9(3) . . . . ?
C23 N2 C24 C25 -176.7(2) . . . . ?
C23 N2 C24 C40 0.5(5) . . . . ?
C23 C22 C21 C20 55.1(3) . . . . ?
C25 C26 C27 C32 -0.9(4) . . . . ?
C25 C26 C27 C28 179.7(2) . . . . ?
C25 C38 C39 C40 -1.0(4) . . . . ?
C20 C19 C18 N1 -175.2(2) . . . . ?
C20 C19 C18 C23 -55.0(3) . . . . ?
C5 C4 C3 N1 175.7(2) . . . . ?
C5 C4 C3 C2 -5.9(3) . . . . ?
C5 C6 C7 C8 -6.2(4) . . . . ?
C5 C6 C7 C12 174.9(3) . . . . ?
C11 C8 C7 C6 -65.7(3) . . . . ?
C11 C8 C7 C12 113.2(3) . . . . ?
C18 N1 C3 C4 -3.1(4) . . . . ?
C18 N1 C3 C2 178.7(2) . . . . ?
C18 C19 C20 C21 50.4(3) . . . . ?
C38 C33 C34 C37 -177.8(3) . . . . ?
C38 C33 C34 C35 -59.1(4) . . . . ?
C38 C33 C34 C36 63.1(3) . . . . ?
C38 C25 C24 N2 169.9(3) . . . . ?
C38 C25 C24 C40 -7.8(3) . . . . ?
C38 C39 C40 C24 -3.6(4) . . . . ?
C34 C33 C38 C25 177.1(2) . . . . ?
C34 C33 C38 C39 -1.3(4) . . . . ?
C39 C40 C24 N2 -170.6(3) . . . . ?
C39 C40 C24 C25 6.9(4) . . . . ?
C21 C22 C23 N2 170.4(3) . . . . ?
C21 C22 C23 C18 -60.4(3) . . . . ?
C10 C8 C7 C6 176.9(3) . . . . ?
C10 C8 C7 C12 -4.2(4) . . . . ?
C9 C8 C7 C6 55.8(4) . . . . ?
C9 C8 C7 C12 -125.3(3) . . . . ?
C24 N2 C23 C22 18.1(4) . . . . ?
C24 N2 C23 C18 -112.3(3) . . . . ?
C24 C25 C38 C33 -173.3(2) . . . . ?
C24 C25 C38 C39 5.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982
2 0.018

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

data_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2489169'
loop_
_audit_author_name
_audit_author_address
'Thitirat Piyawongsiri'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H61 In N2 O3, C3 H7, C3 H3'
_chemical_formula_sum            'C47 H71 In N2 O3'
_chemical_formula_weight         826.87
_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 0.0181 0.0091 '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 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   19.4446(8)
_cell_length_b                   11.7245(5)
_cell_length_c                   21.2867(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.0980(10)
_cell_angle_gamma                90
_cell_volume                     4394.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      5.02
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.068
_diffrn_reflns_theta_min         4.414
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                8255
_reflns_number_total             8332
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.066
_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)+(0.0264P)²+2.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C43(H43A,H43B),
 C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C29(H29), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.33291(2) 0.36699(2) 0.47424(2) 0.01401(4) Uani 1 1 d . . . . .
O1 O 0.40834(5) 0.37813(8) 0.58005(5) 0.01824(19) Uani 1 1 d . . . . .
O2 O 0.28287(5) 0.22391(8) 0.49647(5) 0.01954(19) Uani 1 1 d . . . . .
O3 O 0.28282(5) 0.52216(8) 0.45998(5) 0.0212(2) Uani 1 1 d . . . . .
N1 N 0.43589(6) 0.36537(9) 0.45617(6) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.27385(6) 0.30886(9) 0.36275(5) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.47737(7) 0.33529(11) 0.61128(7) 0.0160(2) Uani 1 1 d . . . . .
C2 C 0.52148(7) 0.30828(11) 0.57483(7) 0.0162(2) Uani 1 1 d . . . . .
C3 C 0.50111(7) 0.32894(11) 0.50213(7) 0.0158(2) Uani 1 1 d . . . . .
C4 C 0.56880(7) 0.30375(12) 0.48737(7) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.62667(7) 0.24660(12) 0.55320(7) 0.0207(3) Uani 1 1 d . . . . .
H5A H 0.631194 0.164325 0.545194 0.025 Uiso 1 1 calc R U . . .
H5B H 0.677235 0.282586 0.568261 0.025 Uiso 1 1 calc R U . . .
C6 C 0.59599(7) 0.26396(11) 0.60705(7) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.63026(7) 0.24526(11) 0.67812(7) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.71334(8) 0.20524(13) 0.71851(8) 0.0244(3) Uani 1 1 d . . . . .
C9 C 0.76735(8) 0.30285(13) 0.72162(8) 0.0258(3) Uani 1 1 d . . . . .
H9A H 0.758282 0.325263 0.674396 0.039 Uiso 1 1 calc R U . . .
H9B H 0.820036 0.277310 0.746747 0.039 Uiso 1 1 calc R U . . .
H9C H 0.758203 0.368274 0.745716 0.039 Uiso 1 1 calc R U . . .
C10 C 0.73108(10) 0.10026(15) 0.68472(10) 0.0423(4) Uani 1 1 d . . . . .
H10A H 0.695111 0.039081 0.680726 0.063 Uiso 1 1 calc R U . . .
H10B H 0.782919 0.074210 0.713445 0.063 Uiso 1 1 calc R U . . .
H10C H 0.726514 0.120547 0.638453 0.063 Uiso 1 1 calc R U . . .
C11 C 0.73100(9) 0.17268(17) 0.79366(9) 0.0391(4) Uani 1 1 d . . . . .
H11A H 0.725331 0.239939 0.818391 0.059 Uiso 1 1 calc R U . . .
H11B H 0.783215 0.144223 0.816737 0.059 Uiso 1 1 calc R U . . .
H11C H 0.695727 0.113100 0.793817 0.059 Uiso 1 1 calc R U . . .
C12 C 0.58622(8) 0.27425(11) 0.71379(7) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.608519 0.262087 0.762515 0.024 Uiso 1 1 calc R U . . .
C13 C 0.51296(7) 0.31914(11) 0.68442(7) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.46153(8) 0.48631(12) 0.72403(7) 0.0242(3) Uani 1 1 d . . . . .
H14A H 0.510913 0.524394 0.739843 0.036 Uiso 1 1 calc R U . . .
H14B H 0.436121 0.510620 0.752897 0.036 Uiso 1 1 calc R U . . .
H14C H 0.430074 0.506730 0.675571 0.036 Uiso 1 1 calc R U . . .
C15 C 0.52064(8) 0.32743(13) 0.80666(7) 0.0242(3) Uani 1 1 d . . . . .
H15A H 0.530411 0.245176 0.811689 0.036 Uiso 1 1 calc R U . . .
H15B H 0.492758 0.350160 0.833681 0.036 Uiso 1 1 calc R U . . .
H15C H 0.569028 0.368614 0.823633 0.036 Uiso 1 1 calc R U . . .
C16 C 0.47331(8) 0.35613(12) 0.73000(7) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.39610(8) 0.29622(14) 0.70751(7) 0.0251(3) Uani 1 1 d . . . . .
H17A H 0.364217 0.312885 0.658559 0.038 Uiso 1 1 calc R U . . .
H17B H 0.370936 0.323923 0.735890 0.038 Uiso 1 1 calc R U . . .
H17C H 0.403952 0.213673 0.713774 0.038 Uiso 1 1 calc R U . . .
C18 C 0.43026(8) 0.38958(12) 0.38590(7) 0.0188(3) Uani 1 1 d . . . . .
H18A H 0.432978 0.317052 0.363244 0.023 Uiso 1 1 calc R U . . .
H18B H 0.473751 0.437609 0.389742 0.023 Uiso 1 1 calc R U . . .
C19 C 0.35652(7) 0.45049(12) 0.34141(7) 0.0192(3) Uani 1 1 d . . . . .
H19A H 0.345930 0.507852 0.370296 0.023 Uiso 1 1 calc R U . . .
H19B H 0.363115 0.491742 0.303756 0.023 Uiso 1 1 calc R U . . .
C20 C 0.28851(8) 0.37145(11) 0.30941(7) 0.0195(3) Uani 1 1 d . . . . .
H20A H 0.243030 0.416771 0.280627 0.023 Uiso 1 1 calc R U . . .
H20B H 0.297716 0.316069 0.278710 0.023 Uiso 1 1 calc R U . . .
C21 C 0.22183(7) 0.23102(11) 0.34112(6) 0.0168(3) Uani 1 1 d . . . . .
C22 C 0.19576(7) 0.16101(11) 0.38292(7) 0.0171(2) Uani 1 1 d . . . . .
C23 C 0.22587(7) 0.15812(11) 0.45625(7) 0.0171(3) Uani 1 1 d . . . . .
C24 C 0.19228(7) 0.07890(11) 0.48555(7) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.22084(8) 0.06646(12) 0.56461(7) 0.0223(3) Uani 1 1 d . . . . .
C26 C 0.20834(9) 0.17859(14) 0.59543(7) 0.0267(3) Uani 1 1 d . . . . .
H26A H 0.235492 0.240362 0.584564 0.040 Uiso 1 1 calc R U . . .
H26B H 0.227595 0.170869 0.645880 0.040 Uiso 1 1 calc R U . . .
H26C H 0.153952 0.196178 0.575554 0.040 Uiso 1 1 calc R U . . .
C27 C 0.30570(8) 0.03451(14) 0.59748(8) 0.0278(3) Uani 1 1 d . . . . .
H27A H 0.312975 -0.036452 0.576730 0.042 Uiso 1 1 calc R U . . .
H27B H 0.323050 0.023884 0.647553 0.042 Uiso 1 1 calc R U . . .
H27C H 0.335046 0.095778 0.589070 0.042 Uiso 1 1 calc R U . . .
C28 C 0.17840(10) -0.02764(15) 0.58428(8) 0.0335(4) Uani 1 1 d . . . . .
H28A H 0.124137 -0.009274 0.564846 0.050 Uiso 1 1 calc R U . . .
H28B H 0.198496 -0.032740 0.634905 0.050 Uiso 1 1 calc R U . . .
H28C H 0.185521 -0.100847 0.565615 0.050 Uiso 1 1 calc R U . . .
C29 C 0.13164(8) 0.01357(12) 0.44045(7) 0.0200(3) Uani 1 1 d . . . . .
H29 H 0.109907 -0.038764 0.460975 0.024 Uiso 1 1 calc R U . . .
C30 C 0.09939(7) 0.01732(11) 0.36766(7) 0.0194(3) Uani 1 1 d . . . . .
C31 C 0.02992(8) -0.05759(13) 0.32463(8) 0.0256(3) Uani 1 1 d . . . . .
C32 C -0.03753(10) 0.01690(18) 0.27948(10) 0.0469(5) Uani 1 1 d . . . . .
H32A H -0.049377 0.070178 0.308982 0.070 Uiso 1 1 calc R U . . .
H32B H -0.081752 -0.031582 0.254089 0.070 Uiso 1 1 calc R U . . .
H32C H -0.024694 0.059871 0.246414 0.070 Uiso 1 1 calc R U . . .
C33 C 0.04889(13) -0.14140(16) 0.27884(11) 0.0460(5) Uani 1 1 d . . . . .
H33A H 0.063549 -0.098700 0.246849 0.069 Uiso 1 1 calc R U . . .
H33B H 0.004231 -0.188345 0.252263 0.069 Uiso 1 1 calc R U . . .
H33C H 0.091007 -0.190652 0.308194 0.069 Uiso 1 1 calc R U . . .
C34 C 0.00487(10) -0.13018(14) 0.37149(9) 0.0338(4) Uani 1 1 d . . . . .
H34A H 0.046944 -0.179340 0.401017 0.051 Uiso 1 1 calc R U . . .
H34B H -0.038666 -0.177477 0.342632 0.051 Uiso 1 1 calc R U . . .
H34C H -0.009617 -0.079932 0.400663 0.051 Uiso 1 1 calc R U . . .
C35 C 0.13371(7) 0.09258(11) 0.33933(7) 0.0174(3) Uani 1 1 d . . . . .
C36 C 0.11494(8) 0.11785(12) 0.26395(7) 0.0194(3) Uani 1 1 d . . . . .
C37 C 0.17740(8) 0.19897(12) 0.26574(7) 0.0208(3) Uani 1 1 d . . . . .
C38 C 0.21984(8) 0.54258(13) 0.47609(8) 0.0237(3) Uani 1 1 d . . . . .
C39 C 0.15107(10) 0.4786(3) 0.42466(11) 0.0672(8) Uani 1 1 d . . . . .
H39A H 0.141375 0.501390 0.377335 0.101 Uiso 1 1 calc R U . . .
H39B H 0.106660 0.496893 0.433320 0.101 Uiso 1 1 calc R U . . .
H39C H 0.160793 0.396406 0.430140 0.101 Uiso 1 1 calc R U . . .
C40 C 0.23774(10) 0.50343(17) 0.54903(9) 0.0391(4) Uani 1 1 d . . . . .
H40A H 0.247214 0.421066 0.552634 0.059 Uiso 1 1 calc R U . . .
H40B H 0.194637 0.520451 0.559901 0.059 Uiso 1 1 calc R U . . .
H40C H 0.282989 0.543400 0.581864 0.059 Uiso 1 1 calc R U . . .
C41 C 0.20546(15) 0.67019(19) 0.47142(16) 0.0685(8) Uani 1 1 d . . . . .
H41A H 0.251239 0.709753 0.503669 0.103 Uiso 1 1 calc R U . . .
H41B H 0.163234 0.687060 0.483574 0.103 Uiso 1 1 calc R U . . .
H41C H 0.192617 0.696177 0.423994 0.103 Uiso 1 1 calc R U . . .
H4A H 0.5874(11) 0.3746(15) 0.4790(9) 0.027(5) Uiso 1 1 d . . . . .
H4B H 0.5549(10) 0.2576(16) 0.4472(10) 0.030(4) Uiso 1 1 d . . . . .
H36A H 0.0668(11) 0.1560(16) 0.2421(10) 0.028(4) Uiso 1 1 d . . . . .
H36B H 0.1128(9) 0.0519(16) 0.2377(9) 0.025(4) Uiso 1 1 d . . . . .
H37A H 0.1588(10) 0.2637(17) 0.2364(10) 0.032(5) Uiso 1 1 d . . . . .
H37B H 0.2111(11) 0.1617(17) 0.2484(10) 0.033(5) Uiso 1 1 d . . . . .
C42 C -0.02279(18) 0.2549(3) 0.42755(18) 0.0860(9) Uani 1 1 d . . . . .
H42A H -0.055610 0.223036 0.382063 0.129 Uiso 1 1 calc R U . . .
H42B H -0.033509 0.217086 0.463475 0.129 Uiso 1 1 calc R U . . .
H42C H 0.030524 0.242707 0.436835 0.129 Uiso 1 1 calc R U . . .
C43 C -0.03819(13) 0.3841(2) 0.42798(14) 0.0668(7) Uani 1 1 d . . . . .
H43A H -0.022909 0.422886 0.394566 0.080 Uiso 1 1 calc R U . . .
H43B H -0.093339 0.396556 0.412534 0.080 Uiso 1 1 calc R U . . .
C44 C 0.00392(12) 0.4361(2) 0.49833(12) 0.0539(5) Uani 1 1 d . . . . .
H44A H 0.058487 0.417503 0.514977 0.065 Uiso 1 1 calc R U . . .
H44B H -0.014193 0.400206 0.530635 0.065 Uiso 1 1 calc R U . . .
C45 C 0.43579(10) 0.05895(14) 0.49345(10) 0.0369(4) Uani 1 1 d . . . . .
H45 H 0.391435 0.099290 0.488569 0.044 Uiso 1 1 calc R U . . .
C46 C 0.45035(10) 0.04008(15) 0.43596(10) 0.0376(4) Uani 1 1 d . . . . .
H46 H 0.416115 0.068082 0.391841 0.045 Uiso 1 1 calc R U . . .
C47 C 0.51462(10) -0.01942(14) 0.44253(10) 0.0362(4) Uani 1 1 d . . . . .
H47 H 0.524337 -0.032802 0.403019 0.043 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
In01 O1 2.1069(9) . ?
In01 O2 2.0917(9) . ?
In01 O3 2.0249(9) . ?
In01 N1 2.1935(11) . ?
In01 N2 2.2591(11) . ?
O1 C1 1.3187(16) . ?
O2 C23 1.3234(16) . ?
O3 C38 1.4250(16) . ?
N1 C3 1.3021(18) . ?
N1 C18 1.4803(16) . ?
N2 C20 1.4777(17) . ?
N2 C21 1.2934(18) . ?
C1 C2 1.4151(18) . ?
C1 C13 1.4229(18) . ?
C2 C3 1.4457(18) . ?
C2 C6 1.4131(18) . ?
C3 C4 1.5062(18) . ?
C4 C5 1.5300(19) . ?
C4 H4A 0.953(19) . ?
C4 H4B 0.950(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5138(18) . ?
C6 C7 1.3876(19) . ?
C7 C8 1.5461(18) . ?
C7 C12 1.406(2) . ?
C8 C9 1.536(2) . ?
C8 C10 1.537(2) . ?
C8 C11 1.535(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.3934(19) . ?
C13 C16 1.5358(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.5406(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.5328(19) . ?
C16 C17 1.5386(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5202(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5191(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.4509(18) . ?
C21 C37 1.5121(18) . ?
C22 C23 1.4161(19) . ?
C22 C35 1.4179(18) . ?
C23 C24 1.4227(19) . ?
C24 C25 1.5391(18) . ?
C24 C29 1.3923(19) . ?
C25 C26 1.534(2) . ?
C25 C27 1.540(2) . ?
C25 C28 1.538(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.4043(19) . ?
C30 C31 1.5445(18) . ?
C30 C35 1.3889(19) . ?
C31 C32 1.529(2) . ?
C31 C33 1.535(2) . ?
C31 C34 1.539(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.5161(19) . ?
C36 C37 1.5303(19) . ?
C36 H36A 0.960(19) . ?
C36 H36B 0.944(18) . ?
C37 H37A 0.95(2) . ?
C37 H37B 0.98(2) . ?
C38 C39 1.519(2) . ?
C38 C40 1.511(2) . ?
C38 C41 1.518(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.545(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.498(3) . ?
C44 C44 1.510(5) 3_566 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C45 C47 1.374(3) 3_656 ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 H47 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 In01 N1 85.11(4) . . ?
O1 In01 N2 162.74(4) . . ?
O2 In01 O1 89.29(4) . . ?
O2 In01 N1 125.42(4) . . ?
O2 In01 N2 85.28(4) . . ?
O3 In01 O1 100.20(4) . . ?
O3 In01 O2 120.94(4) . . ?
O3 In01 N1 113.48(4) . . ?
O3 In01 N2 96.64(4) . . ?
N1 In01 N2 84.73(4) . . ?
C1 O1 In01 127.84(8) . . ?
C23 O2 In01 131.55(8) . . ?
C38 O3 In01 121.51(8) . . ?
C3 N1 In01 122.80(9) . . ?
C3 N1 C18 116.95(11) . . ?
C18 N1 In01 119.59(8) . . ?
C20 N2 In01 118.66(8) . . ?
C21 N2 In01 124.00(9) . . ?
C21 N2 C20 116.96(11) . . ?
O1 C1 C2 122.20(12) . . ?
O1 C1 C13 121.39(12) . . ?
C2 C1 C13 116.33(12) . . ?
C1 C2 C3 126.50(12) . . ?
C6 C2 C1 123.45(12) . . ?
C6 C2 C3 109.89(11) . . ?
N1 C3 C2 126.62(12) . . ?
N1 C3 C4 124.49(12) . . ?
C2 C3 C4 108.88(11) . . ?
C3 C4 C5 105.26(11) . . ?
C3 C4 H4A 107.7(11) . . ?
C3 C4 H4B 111.1(11) . . ?
C5 C4 H4A 111.3(11) . . ?
C5 C4 H4B 113.2(11) . . ?
H4A C4 H4B 108.3(15) . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 C4 105.17(11) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C2 C6 C5 109.51(11) . . ?
C7 C6 C2 120.44(12) . . ?
C7 C6 C5 130.03(12) . . ?
C6 C7 C8 124.01(12) . . ?
C6 C7 C12 115.45(12) . . ?
C12 C7 C8 120.34(12) . . ?
C9 C8 C7 109.39(11) . . ?
C9 C8 C10 109.39(13) . . ?
C10 C8 C7 111.83(12) . . ?
C11 C8 C7 111.96(12) . . ?
C11 C8 C9 107.08(13) . . ?
C11 C8 C10 107.04(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12 116.9 . . ?
C13 C12 C7 126.15(12) . . ?
C13 C12 H12 116.9 . . ?
C1 C13 C16 120.81(12) . . ?
C12 C13 C1 118.13(12) . . ?
C12 C13 C16 120.99(12) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C13 C16 C14 108.95(11) . . ?
C13 C16 C17 111.08(11) . . ?
C15 C16 C13 112.02(12) . . ?
C15 C16 C14 107.84(11) . . ?
C15 C16 C17 107.28(11) . . ?
C17 C16 C14 109.60(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
N1 C18 C19 111.44(11) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.86(11) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N2 C20 C19 111.92(11) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C22 127.21(12) . . ?
N2 C21 C37 124.17(12) . . ?
C22 C21 C37 108.61(11) . . ?
C23 C22 C21 126.93(12) . . ?
C23 C22 C35 123.16(12) . . ?
C35 C22 C21 109.91(11) . . ?
O2 C23 C22 122.71(12) . . ?
O2 C23 C24 120.74(12) . . ?
C22 C23 C24 116.54(12) . . ?
C23 C24 C25 121.43(12) . . ?
C29 C24 C23 117.97(12) . . ?
C29 C24 C25 120.60(12) . . ?
C24 C25 C27 109.87(11) . . ?
C26 C25 C24 109.71(11) . . ?
C26 C25 C27 110.34(12) . . ?
C26 C25 C28 107.31(12) . . ?
C28 C25 C24 112.28(12) . . ?
C28 C25 C27 107.27(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29 116.7 . . ?
C24 C29 C30 126.50(13) . . ?
C30 C29 H29 116.7 . . ?
C29 C30 C31 120.36(12) . . ?
C35 C30 C29 115.28(12) . . ?
C35 C30 C31 124.36(12) . . ?
C32 C31 C30 110.44(13) . . ?
C32 C31 C33 109.85(16) . . ?
C32 C31 C34 107.49(14) . . ?
C33 C31 C30 110.80(13) . . ?
C33 C31 C34 106.55(13) . . ?
C34 C31 C30 111.58(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C35 C36 109.75(11) . . ?
C30 C35 C22 120.51(12) . . ?
C30 C35 C36 129.74(12) . . ?
C35 C36 C37 105.24(11) . . ?
C35 C36 H36A 110.6(11) . . ?
C35 C36 H36B 113.3(10) . . ?
C37 C36 H36A 108.8(11) . . ?
C37 C36 H36B 111.0(10) . . ?
H36A C36 H36B 107.8(15) . . ?
C21 C37 C36 105.72(11) . . ?
C21 C37 H37A 112.6(11) . . ?
C21 C37 H37B 109.7(11) . . ?
C36 C37 H37A 113.7(11) . . ?
C36 C37 H37B 111.4(11) . . ?
H37A C37 H37B 103.7(15) . . ?
O3 C38 C39 109.11(13) . . ?
O3 C38 C40 110.44(12) . . ?
O3 C38 C41 107.64(12) . . ?
C40 C38 C39 109.84(16) . . ?
C40 C38 C41 108.81(16) . . ?
C41 C38 C39 110.97(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.3(2) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 C44 115.3(3) . 3_566 ?
C43 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C44 C44 H44A 108.4 3_566 . ?
C44 C44 H44B 108.4 3_566 . ?
H44A C44 H44B 107.5 . . ?
C46 C45 H45 119.9 . . ?
C47 C45 H45 119.9 3_656 . ?
C47 C45 C46 120.13(16) 3_656 . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.30(17) . . ?
C47 C46 H46 119.9 . . ?
C45 C47 C46 119.58(17) 3_656 . ?
C45 C47 H47 120.2 3_656 . ?
C46 C47 H47 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In01 O1 C1 C2 22.36(17) . . . . ?
In01 O1 C1 C13 -160.86(9) . . . . ?
In01 O2 C23 C22 13.38(19) . . . . ?
In01 O2 C23 C24 -167.46(9) . . . . ?
In01 O3 C38 C39 -69.20(17) . . . . ?
In01 O3 C38 C40 51.63(16) . . . . ?
In01 O3 C38 C41 170.29(15) . . . . ?
In01 N1 C3 C2 -14.41(18) . . . . ?
In01 N1 C3 C4 166.95(10) . . . . ?
In01 N1 C18 C19 18.99(14) . . . . ?
In01 N2 C20 C19 13.31(14) . . . . ?
In01 N2 C21 C22 -5.17(19) . . . . ?
In01 N2 C21 C37 174.50(9) . . . . ?
O1 C1 C2 C3 4.1(2) . . . . ?
O1 C1 C2 C6 179.00(12) . . . . ?
O1 C1 C13 C12 -179.52(12) . . . . ?
O1 C1 C13 C16 -2.71(19) . . . . ?
O2 C23 C24 C25 -0.2(2) . . . . ?
O2 C23 C24 C29 178.89(12) . . . . ?
N1 C3 C4 C5 -171.47(12) . . . . ?
N1 C18 C19 C20 -80.91(14) . . . . ?
N2 C21 C22 C23 -4.9(2) . . . . ?
N2 C21 C22 C35 175.17(13) . . . . ?
N2 C21 C37 C36 -171.53(12) . . . . ?
C1 C2 C3 N1 -7.3(2) . . . . ?
C1 C2 C3 C4 171.48(12) . . . . ?
C1 C2 C6 C5 -179.20(12) . . . . ?
C1 C2 C6 C7 -0.5(2) . . . . ?
C1 C13 C16 C14 -62.54(16) . . . . ?
C1 C13 C16 C15 178.23(12) . . . . ?
C1 C13 C16 C17 58.28(16) . . . . ?
C2 C1 C13 C12 -2.56(18) . . . . ?
C2 C1 C13 C16 174.24(11) . . . . ?
C2 C3 C4 C5 9.69(14) . . . . ?
C2 C6 C7 C8 -175.48(12) . . . . ?
C2 C6 C7 C12 -0.57(18) . . . . ?
C3 N1 C18 C19 -170.05(11) . . . . ?
C3 C2 C6 C5 -3.54(15) . . . . ?
C3 C2 C6 C7 175.19(12) . . . . ?
C3 C4 C5 C6 -11.33(14) . . . . ?
C4 C5 C6 C2 9.43(14) . . . . ?
C4 C5 C6 C7 -169.15(13) . . . . ?
C5 C6 C7 C8 3.0(2) . . . . ?
C5 C6 C7 C12 177.87(13) . . . . ?
C6 C2 C3 N1 177.17(12) . . . . ?
C6 C2 C3 C4 -4.02(15) . . . . ?
C6 C7 C8 C9 71.12(17) . . . . ?
C6 C7 C8 C10 -50.22(19) . . . . ?
C6 C7 C8 C11 -170.35(14) . . . . ?
C6 C7 C12 C13 -0.1(2) . . . . ?
C7 C12 C13 C1 1.7(2) . . . . ?
C7 C12 C13 C16 -175.09(13) . . . . ?
C8 C7 C12 C13 175.05(13) . . . . ?
C12 C7 C8 C9 -103.56(15) . . . . ?
C12 C7 C8 C10 135.10(15) . . . . ?
C12 C7 C8 C11 14.97(19) . . . . ?
C12 C13 C16 C14 114.17(14) . . . . ?
C12 C13 C16 C15 -5.06(17) . . . . ?
C12 C13 C16 C17 -125.01(14) . . . . ?
C13 C1 C2 C3 -172.86(12) . . . . ?
C13 C1 C2 C6 2.06(19) . . . . ?
C18 N1 C3 C2 174.94(12) . . . . ?
C18 N1 C3 C4 -3.70(18) . . . . ?
C18 C19 C20 N2 59.97(15) . . . . ?
C20 N2 C21 C22 -178.02(12) . . . . ?
C20 N2 C21 C37 1.65(19) . . . . ?
C21 N2 C20 C19 -173.44(11) . . . . ?
C21 C22 C23 O2 1.5(2) . . . . ?
C21 C22 C23 C24 -177.74(12) . . . . ?
C21 C22 C35 C30 179.43(12) . . . . ?
C21 C22 C35 C36 -1.12(15) . . . . ?
C22 C21 C37 C36 8.19(15) . . . . ?
C22 C23 C24 C25 179.05(12) . . . . ?
C22 C23 C24 C29 -1.90(19) . . . . ?
C22 C35 C36 C37 6.16(15) . . . . ?
C23 C22 C35 C30 -0.5(2) . . . . ?
C23 C22 C35 C36 178.99(12) . . . . ?
C23 C24 C25 C26 63.18(16) . . . . ?
C23 C24 C25 C27 -58.29(17) . . . . ?
C23 C24 C25 C28 -177.58(13) . . . . ?
C23 C24 C29 C30 0.1(2) . . . . ?
C24 C29 C30 C31 -177.60(13) . . . . ?
C24 C29 C30 C35 1.6(2) . . . . ?
C25 C24 C29 C30 179.15(13) . . . . ?
C29 C24 C25 C26 -115.84(14) . . . . ?
C29 C24 C25 C27 122.69(14) . . . . ?
C29 C24 C25 C28 3.39(19) . . . . ?
C29 C30 C31 C32 119.46(16) . . . . ?
C29 C30 C31 C33 -118.58(16) . . . . ?
C29 C30 C31 C34 -0.03(19) . . . . ?
C29 C30 C35 C22 -1.35(19) . . . . ?
C29 C30 C35 C36 179.32(13) . . . . ?
C30 C35 C36 C37 -174.46(13) . . . . ?
C31 C30 C35 C22 177.79(13) . . . . ?
C31 C30 C35 C36 -1.5(2) . . . . ?
C35 C22 C23 O2 -178.67(12) . . . . ?
C35 C22 C23 C24 2.13(19) . . . . ?
C35 C30 C31 C32 -59.65(19) . . . . ?
C35 C30 C31 C33 62.31(19) . . . . ?
C35 C30 C31 C34 -179.14(14) . . . . ?
C35 C36 C37 C21 -8.54(14) . . . . ?
C37 C21 C22 C23 175.34(13) . . . . ?
C37 C21 C22 C35 -4.54(15) . . . . ?
C42 C43 C44 C44 175.8(2) . . . 3_566 ?
C45 C46 C47 C45 -0.5(3) . . . 3_656 ?
C47 C45 C46 C47 0.5(3) 3_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
