#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:15:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557866.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_1557866
loop_
_publ_author_name
'Goonesinghe, Chatura'
'Roshandel, Hootan'
'Diaz, Carlos'
'Jung, Hyuk-Joon'
'Nyamayaro, Kudzanai'
'Ezhova, Maria'
'Mehrkhodavandi, Parisa'
_publ_section_title
;
 Cationic indium catalysts for ring opening polymerization: tuning
 reactivity with hemilabile ligands
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              6485
_journal_page_last               6491
_journal_paper_doi               10.1039/D0SC01291B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C46 H61 In N2 O'
_chemical_formula_sum            'C46 H61 In N2 O'
_chemical_formula_weight         772.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4020(6)
_cell_length_b                   13.9008(5)
_cell_length_c                   18.4542(7)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.566
_cell_measurement_theta_min      2.525
_cell_volume                     4126.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_min         1.282
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1076 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.8949. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         12665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+1.3691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10731
_reflns_number_total             12665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01291b2.cif
_cod_data_source_block           Complex1d
_cod_depositor_comments
;Adding full bibliography for 1557864--1557868.cif.

 Adding full bibliography for 1557864--1557868.cif.
;
_cod_database_code               1557866
_shelx_shelxl_version_number     2017/1
_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   0.994
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.66088(2) 0.31517(2) 0.30600(2) 0.01169(3) Uani 1 1 d . . . . .
O1 O 0.53230(6) 0.35294(7) 0.27390(6) 0.01495(19) Uani 1 1 d . . . . .
N1 N 0.77538(7) 0.32191(8) 0.26867(7) 0.0142(2) Uani 1 1 d . . . . .
H1 H 0.806157 0.383935 0.289380 0.017 Uiso 1 1 calc R U . . .
N2 N 0.62422(6) 0.41497(8) 0.19511(7) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.30194(13) 0.15149(15) 0.18251(14) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.274301 0.098151 0.147793 0.050 Uiso 1 1 calc R U . . .
C2 C 0.28780(13) 0.24331(16) 0.15032(13) 0.0403(5) Uani 1 1 d . . . . .
H2 H 0.250068 0.253276 0.093165 0.048 Uiso 1 1 calc R U . . .
C3 C 0.32840(10) 0.32143(12) 0.20093(10) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.317642 0.384363 0.177975 0.032 Uiso 1 1 calc R U . . .
C4 C 0.38473(9) 0.30887(10) 0.28498(10) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.39771(10) 0.21581(12) 0.31654(12) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.435167 0.205220 0.373671 0.032 Uiso 1 1 calc R U . . .
C6 C 0.35647(12) 0.13786(13) 0.26543(14) 0.0379(5) Uani 1 1 d . . . . .
H6 H 0.366115 0.074789 0.288052 0.046 Uiso 1 1 calc R U . . .
C7 C 0.42561(8) 0.39670(10) 0.34010(9) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.36183(9) 0.43773(11) 0.36343(10) 0.0209(3) Uani 1 1 d . . . . .
H8A H 0.385799 0.493643 0.399732 0.031 Uiso 1 1 calc R U . . .
H8B H 0.347653 0.388349 0.392388 0.031 Uiso 1 1 calc R U . . .
H8C H 0.311528 0.457285 0.312991 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50410(9) 0.37100(12) 0.42200(9) 0.0229(3) Uani 1 1 d . . . . .
H9A H 0.543082 0.335741 0.409884 0.034 Uiso 1 1 calc R U . . .
H9B H 0.488567 0.330772 0.455930 0.034 Uiso 1 1 calc R U . . .
H9C H 0.530544 0.430151 0.452222 0.034 Uiso 1 1 calc R U . . .
C10 C 0.44905(8) 0.47026(10) 0.29304(8) 0.0131(2) Uani 1 1 d . . . . .
C11 C 0.42109(8) 0.56368(10) 0.28074(8) 0.0142(3) Uani 1 1 d . . . . .
H11 H 0.386544 0.582893 0.303185 0.017 Uiso 1 1 calc R U . . .
C12 C 0.44064(8) 0.63299(9) 0.23668(8) 0.0132(2) Uani 1 1 d . . . . .
C13 C 0.49064(8) 0.60380(10) 0.20487(8) 0.0127(2) Uani 1 1 d . . . . .
H13 H 0.503434 0.648111 0.173486 0.015 Uiso 1 1 calc R U . . .
C14 C 0.52381(8) 0.50937(10) 0.21745(8) 0.0124(2) Uani 1 1 d . . . . .
C15 C 0.50407(7) 0.44010(10) 0.26210(8) 0.0122(2) Uani 1 1 d . . . . .
C16 C 0.49836(12) 0.87825(12) 0.46326(11) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.519737 0.911182 0.514691 0.036 Uiso 1 1 calc R U . . .
C17 C 0.54885(10) 0.81801(12) 0.44787(10) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.605195 0.809057 0.489010 0.032 Uiso 1 1 calc R U . . .
C18 C 0.51768(9) 0.77044(12) 0.37255(10) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.553132 0.728964 0.362899 0.027 Uiso 1 1 calc R U . . .
C19 C 0.43533(9) 0.78224(10) 0.31067(9) 0.0159(3) Uani 1 1 d . . . . .
C20 C 0.38554(11) 0.84300(13) 0.32795(11) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.329074 0.852354 0.287284 0.034 Uiso 1 1 calc R U . . .
C21 C 0.41693(12) 0.89018(14) 0.40356(12) 0.0367(4) Uani 1 1 d . . . . .
H21 H 0.381727 0.931088 0.414065 0.044 Uiso 1 1 calc R U . . .
C22 C 0.40386(8) 0.73418(10) 0.22585(9) 0.0145(3) Uani 1 1 d . . . . .
C23 C 0.42992(9) 0.79885(10) 0.17475(10) 0.0187(3) Uani 1 1 d . . . . .
H23A H 0.404142 0.862324 0.167656 0.028 Uiso 1 1 calc R U . . .
H23B H 0.411680 0.769652 0.120274 0.028 Uiso 1 1 calc R U . . .
H23C H 0.490546 0.805774 0.203778 0.028 Uiso 1 1 calc R U . . .
C24 C 0.30809(9) 0.72545(12) 0.17859(10) 0.0210(3) Uani 1 1 d . . . . .
H24A H 0.283394 0.789686 0.162743 0.032 Uiso 1 1 calc R U . . .
H24B H 0.289267 0.694762 0.214387 0.032 Uiso 1 1 calc R U . . .
H24C H 0.290881 0.686358 0.128692 0.032 Uiso 1 1 calc R U . . .
C25 C 0.57723(8) 0.48943(10) 0.18253(8) 0.0131(2) Uani 1 1 d . . . . .
H25 H 0.578126 0.536667 0.145772 0.016 Uiso 1 1 calc R U . . .
C26 C 0.67309(8) 0.41401(10) 0.15088(8) 0.0133(2) Uani 1 1 d . . . . .
H26 H 0.709784 0.472070 0.168384 0.016 Uiso 1 1 calc R U . . .
C27 C 0.61876(8) 0.41699(10) 0.05634(8) 0.0157(3) Uani 1 1 d . . . . .
H27A H 0.581009 0.360753 0.037710 0.019 Uiso 1 1 calc R U . . .
H27B H 0.584269 0.475969 0.040178 0.019 Uiso 1 1 calc R U . . .
C28 C 0.67252(9) 0.41588(12) 0.01408(9) 0.0207(3) Uani 1 1 d . . . . .
H28A H 0.636315 0.415277 -0.046827 0.025 Uiso 1 1 calc R U . . .
H28B H 0.706920 0.474893 0.029042 0.025 Uiso 1 1 calc R U . . .
C29 C 0.72872(10) 0.32783(12) 0.04042(10) 0.0247(3) Uani 1 1 d . . . . .
H29A H 0.765247 0.330513 0.014980 0.030 Uiso 1 1 calc R U . . .
H29B H 0.694187 0.269083 0.019985 0.030 Uiso 1 1 calc R U . . .
C30 C 0.78208(9) 0.32224(11) 0.13442(9) 0.0194(3) Uani 1 1 d . . . . .
H30A H 0.821400 0.377020 0.154177 0.023 Uiso 1 1 calc R U . . .
H30B H 0.814957 0.262051 0.149544 0.023 Uiso 1 1 calc R U . . .
C31 C 0.72860(8) 0.32467(10) 0.17701(8) 0.0138(3) Uani 1 1 d . . . . .
H31 H 0.691417 0.267036 0.157870 0.017 Uiso 1 1 calc R U . . .
C32 C 0.72324(8) 0.39199(10) 0.42294(8) 0.0157(3) Uani 1 1 d . . . . .
H32A H 0.696523 0.373413 0.456252 0.019 Uiso 1 1 calc R U . . .
H32B H 0.781488 0.369140 0.453121 0.019 Uiso 1 1 calc R U . . .
C33 C 0.72478(9) 0.50211(11) 0.41988(9) 0.0199(3) Uani 1 1 d . . . . .
H33 H 0.666876 0.525083 0.382393 0.024 Uiso 1 1 calc R U . . .
C34 C 0.78015(11) 0.53814(12) 0.38580(11) 0.0285(4) Uani 1 1 d . . . . .
H34A H 0.836321 0.512085 0.419135 0.043 Uiso 1 1 calc R U . . .
H34B H 0.782351 0.608576 0.388101 0.043 Uiso 1 1 calc R U . . .
H34C H 0.757520 0.517009 0.328178 0.043 Uiso 1 1 calc R U . . .
C35 C 0.75369(13) 0.54451(13) 0.50628(11) 0.0344(4) Uani 1 1 d . . . . .
H35A H 0.716576 0.522765 0.527104 0.052 Uiso 1 1 calc R U . . .
H35B H 0.752480 0.614906 0.502974 0.052 Uiso 1 1 calc R U . . .
H35C H 0.810502 0.522982 0.544009 0.052 Uiso 1 1 calc R U . . .
C36 C 0.63147(8) 0.16602(10) 0.26670(9) 0.0167(3) Uani 1 1 d . . . . .
H36A H 0.609568 0.162254 0.206045 0.020 Uiso 1 1 calc R U . . .
H36B H 0.683129 0.127407 0.293762 0.020 Uiso 1 1 calc R U . . .
C37 C 0.56763(9) 0.12263(11) 0.28782(10) 0.0217(3) Uani 1 1 d . . . . .
H37 H 0.520902 0.169595 0.270300 0.026 Uiso 1 1 calc R U . . .
C38 C 0.53162(11) 0.02868(12) 0.24094(12) 0.0335(4) Uani 1 1 d . . . . .
H38A H 0.502302 0.041391 0.181190 0.050 Uiso 1 1 calc R U . . .
H38B H 0.492681 0.001617 0.257477 0.050 Uiso 1 1 calc R U . . .
H38C H 0.576782 -0.017193 0.254099 0.050 Uiso 1 1 calc R U . . .
C39 C 0.60496(11) 0.10666(13) 0.38074(11) 0.0326(4) Uani 1 1 d . . . . .
H39A H 0.652861 0.063408 0.400052 0.049 Uiso 1 1 calc R U . . .
H39B H 0.563096 0.077820 0.392355 0.049 Uiso 1 1 calc R U . . .
H39C H 0.622948 0.168456 0.409630 0.049 Uiso 1 1 calc R U . . .
C40 C 0.83535(8) 0.24128(11) 0.30364(9) 0.0186(3) Uani 1 1 d . . . . .
H40A H 0.877178 0.246356 0.284733 0.022 Uiso 1 1 calc R U . . .
H40B H 0.805625 0.179402 0.283392 0.022 Uiso 1 1 calc R U . . .
C41 C 0.87847(8) 0.24320(11) 0.39711(9) 0.0174(3) Uani 1 1 d . . . . .
C42 C 0.94014(9) 0.31111(11) 0.44103(10) 0.0214(3) Uani 1 1 d . . . . .
H42 H 0.957109 0.354037 0.412028 0.026 Uiso 1 1 calc R U . . .
C43 C 0.97706(9) 0.31660(12) 0.52691(10) 0.0258(3) Uani 1 1 d . . . . .
H43 H 1.018384 0.363873 0.556104 0.031 Uiso 1 1 calc R U . . .
C44 C 0.95383(9) 0.25338(12) 0.57013(10) 0.0245(3) Uani 1 1 d . . . . .
H44 H 0.978922 0.257381 0.628782 0.029 Uiso 1 1 calc R U . . .
C45 C 0.89384(9) 0.18439(11) 0.52724(10) 0.0222(3) Uani 1 1 d . . . . .
H45 H 0.878269 0.140172 0.556536 0.027 Uiso 1 1 calc R U . . .
C46 C 0.85631(9) 0.17980(11) 0.44118(9) 0.0198(3) Uani 1 1 d . . . . .
H46 H 0.814903 0.132547 0.412167 0.024 Uiso 1 1 calc R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 N1 148.14(4) . . ?
O1 In1 N2 78.66(4) . . ?
N2 In1 N1 69.80(4) . . ?
C32 In1 O1 97.49(5) . . ?
C32 In1 N1 98.35(5) . . ?
C32 In1 N2 112.04(5) . . ?
C32 In1 C36 136.55(5) . . ?
C36 In1 O1 94.39(4) . . ?
C36 In1 N1 92.87(5) . . ?
C36 In1 N2 111.24(5) . . ?
C15 O1 In1 123.95(8) . . ?
In1 N1 H1 108.8 . . ?
C31 N1 In1 102.37(7) . . ?
C31 N1 H1 108.8 . . ?
C31 N1 C40 114.45(11) . . ?
C40 N1 In1 113.44(9) . . ?
C40 N1 H1 108.8 . . ?
C25 N2 In1 121.77(9) . . ?
C25 N2 C26 116.11(11) . . ?
C26 N2 In1 119.62(8) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?
C6 C1 C2 119.34(17) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.43(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.04(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 119.88(13) . . ?
C5 C4 C3 117.74(15) . . ?
C5 C4 C7 122.27(14) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.87(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.58(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C7 C8 106.58(11) . . ?
C4 C7 C9 112.97(12) . . ?
C4 C7 C10 109.74(11) . . ?
C9 C7 C8 106.84(12) . . ?
C10 C7 C8 111.91(12) . . ?
C10 C7 C9 108.81(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.54(12) . . ?
C11 C10 C15 119.13(12) . . ?
C15 C10 C7 118.31(12) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.96(12) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C22 118.73(12) . . ?
C13 C12 C11 117.08(12) . . ?
C13 C12 C22 124.18(12) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.91(12) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.66(12) . . ?
C13 C14 C25 115.97(12) . . ?
C15 C14 C25 123.38(12) . . ?
O1 C15 C10 120.39(12) . . ?
O1 C15 C14 122.40(12) . . ?
C14 C15 C10 117.19(12) . . ?
C17 C16 H16 120.3 . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C17 119.36(16) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.25(16) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.35(15) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 120.38(12) . . ?
C20 C19 C18 117.25(14) . . ?
C20 C19 C22 122.27(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.19(16) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.59(16) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C12 C22 C19 110.06(11) . . ?
C12 C22 C23 111.55(11) . . ?
C12 C22 C24 108.19(11) . . ?
C19 C22 C23 107.19(11) . . ?
C19 C22 C24 111.84(12) . . ?
C23 C22 C24 108.03(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C14 127.95(13) . . ?
N2 C25 H25 116.0 . . ?
C14 C25 H25 116.0 . . ?
N2 C26 H26 108.1 . . ?
N2 C26 C27 113.11(10) . . ?
N2 C26 C31 108.98(11) . . ?
C27 C26 H26 108.1 . . ?
C31 C26 H26 108.1 . . ?
C31 C26 C27 110.32(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.76(11) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.67(12) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.51(13) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.34(12) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
N1 C31 C26 108.07(11) . . ?
N1 C31 C30 115.12(11) . . ?
N1 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C30 C31 C26 110.72(11) . . ?
C30 C31 H31 107.5 . . ?
In1 C32 H32A 107.9 . . ?
In1 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C33 C32 In1 117.72(10) . . ?
C33 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C35 110.44(13) . . ?
C34 C33 C32 111.88(13) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 109.89(13) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 109.0 . . ?
In1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 In1 112.84(9) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37 107.8 . . ?
C38 C37 C36 111.60(13) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 C36 111.23(13) . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 110.33(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 C41 110.56(12) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C42 C41 C40 120.31(14) . . ?
C46 C41 C40 121.17(13) . . ?
C46 C41 C42 118.50(14) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.62(15) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.29(15) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.56(15) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.00(15) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 121.01(14) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.2055(9) . ?
In1 N1 2.5164(11) . ?
In1 N2 2.2861(11) . ?
In1 C32 2.1700(14) . ?
In1 C36 2.1764(14) . ?
O1 C15 1.2944(16) . ?
N1 H1 1.0000 . ?
N1 C31 1.4798(17) . ?
N1 C40 1.4829(17) . ?
N2 C25 1.2953(17) . ?
N2 C26 1.4792(17) . ?
C1 H1A 0.9500 . ?
C1 C2 1.378(3) . ?
C1 C6 1.376(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(2) . ?
C4 C5 1.391(2) . ?
C4 C7 1.5323(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.5422(19) . ?
C7 C9 1.542(2) . ?
C7 C10 1.5330(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3746(19) . ?
C10 C15 1.4450(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4154(19) . ?
C12 C13 1.3713(18) . ?
C12 C22 1.5313(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4185(18) . ?
C14 C15 1.4243(19) . ?
C14 C25 1.4400(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(2) . ?
C16 C21 1.372(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 C20 1.392(2) . ?
C19 C22 1.534(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.538(2) . ?
C22 C24 1.5456(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.5332(18) . ?
C26 C31 1.5296(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5285(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5293(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(2) . ?
C33 C35 1.533(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.530(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.529(2) . ?
C37 C39 1.522(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.509(2) . ?
C41 C42 1.394(2) . ?
C41 C46 1.388(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(2) . ?
C46 H46 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C15 C10 -139.80(10) . . . . ?
In1 O1 C15 C14 41.46(17) . . . . ?
In1 N1 C31 C26 59.62(10) . . . . ?
In1 N1 C31 C30 -176.05(10) . . . . ?
In1 N1 C40 C41 -61.75(13) . . . . ?
In1 N2 C25 C14 -17.72(19) . . . . ?
In1 N2 C26 C27 137.22(9) . . . . ?
In1 N2 C26 C31 14.13(13) . . . . ?
In1 C32 C33 C34 -69.65(15) . . . . ?
In1 C32 C33 C35 167.61(11) . . . . ?
In1 C36 C37 C38 165.34(11) . . . . ?
In1 C36 C37 C39 -70.97(14) . . . . ?
N1 C40 C41 C42 -74.78(16) . . . . ?
N1 C40 C41 C46 103.35(15) . . . . ?
N2 C26 C27 C28 179.98(12) . . . . ?
N2 C26 C31 N1 -51.52(13) . . . . ?
N2 C26 C31 C30 -178.45(11) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C2 C3 C4 C7 -177.26(15) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C3 C4 C7 C8 80.76(16) . . . . ?
C3 C4 C7 C9 -162.21(13) . . . . ?
C3 C4 C7 C10 -40.60(17) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C7 C10 C11 123.48(14) . . . . ?
C4 C7 C10 C15 -57.81(15) . . . . ?
C5 C4 C7 C8 -95.24(16) . . . . ?
C5 C4 C7 C9 21.79(18) . . . . ?
C5 C4 C7 C10 143.40(13) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 C4 C5 C6 176.89(14) . . . . ?
C7 C10 C11 C12 -179.13(12) . . . . ?
C7 C10 C15 O1 0.23(18) . . . . ?
C7 C10 C15 C14 179.02(11) . . . . ?
C8 C7 C10 C11 5.39(18) . . . . ?
C8 C7 C10 C15 -175.91(12) . . . . ?
C9 C7 C10 C11 -112.44(14) . . . . ?
C9 C7 C10 C15 66.26(16) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C22 178.71(12) . . . . ?
C11 C10 C15 O1 178.97(12) . . . . ?
C11 C10 C15 C14 -2.23(18) . . . . ?
C11 C12 C13 C14 -1.97(19) . . . . ?
C11 C12 C22 C19 62.56(15) . . . . ?
C11 C12 C22 C23 -178.59(12) . . . . ?
C11 C12 C22 C24 -59.90(16) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C12 C13 C14 C25 -178.29(12) . . . . ?
C13 C12 C22 C19 -118.77(14) . . . . ?
C13 C12 C22 C23 0.08(18) . . . . ?
C13 C12 C22 C24 118.77(14) . . . . ?
C13 C14 C15 O1 179.10(12) . . . . ?
C13 C14 C15 C10 0.33(18) . . . . ?
C13 C14 C25 N2 169.15(13) . . . . ?
C15 C10 C11 C12 2.2(2) . . . . ?
C15 C14 C25 N2 -11.0(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C17 C18 C19 C22 175.94(14) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C22 C12 39.65(18) . . . . ?
C18 C19 C22 C23 -81.83(16) . . . . ?
C18 C19 C22 C24 159.94(14) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C20 C19 C22 C12 -143.99(15) . . . . ?
C20 C19 C22 C23 94.53(17) . . . . ?
C20 C19 C22 C24 -23.7(2) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C22 C12 C13 C14 179.34(12) . . . . ?
C22 C19 C20 C21 -176.12(16) . . . . ?
C25 N2 C26 C27 -60.40(15) . . . . ?
C25 N2 C26 C31 176.50(11) . . . . ?
C25 C14 C15 O1 -0.8(2) . . . . ?
C25 C14 C15 C10 -179.54(12) . . . . ?
C26 N2 C25 C14 -179.69(12) . . . . ?
C26 C27 C28 C29 56.98(16) . . . . ?
C27 C26 C31 N1 -176.27(10) . . . . ?
C27 C26 C31 C30 56.80(14) . . . . ?
C27 C28 C29 C30 -55.70(17) . . . . ?
C28 C29 C30 C31 55.23(18) . . . . ?
C29 C30 C31 N1 -178.60(12) . . . . ?
C29 C30 C31 C26 -55.67(16) . . . . ?
C31 N1 C40 C41 -178.73(11) . . . . ?
C31 C26 C27 C28 -57.67(15) . . . . ?
C40 N1 C31 C26 -177.21(11) . . . . ?
C40 N1 C31 C30 -52.88(16) . . . . ?
C40 C41 C42 C43 176.59(13) . . . . ?
C40 C41 C46 C45 -177.32(13) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C41 C46 C45 0.8(2) . . . . ?
C42 C43 C44 C45 0.3(2) . . . . ?
C43 C44 C45 C46 -1.0(2) . . . . ?
C44 C45 C46 C41 0.5(2) . . . . ?
C46 C41 C42 C43 -1.6(2) . . . . ?
