#------------------------------------------------------------------------------
#$Date: 2025-11-13 02:06:42 +0200 (Thu, 13 Nov 2025) $
#$Revision: 303285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/98/7719887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719887
loop_
_publ_author_name
'Piyawongsiri, Thitirat'
'Chumsaeng, Phongnarin'
'Phomphrai, Khamphee'
_publ_section_title
;
 Indium alkoxide complexes supported by constrained Schiff-base ligands
 for the ring-opening (co)polymerization of cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02356D
_journal_year                    2025
_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_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.0980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4446(8)
_cell_length_b                   11.7245(5)
_cell_length_c                   21.2867(9)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      5.02
_cell_volume                     4394.7(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.0
_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_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.250
_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
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.045
_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_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8255
_reflns_number_total             8332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02356d2.cif
_cod_data_source_block           p21_c
_cod_database_code               7719887
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.651
_shelx_estimated_absorpt_t_min   0.497
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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 . . . ?
