#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:15:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557867.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_1557867
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         'C45 H60 In N3 O'
_chemical_formula_sum            'C45 H60 In N3 O'
_chemical_formula_weight         773.78
_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   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                 119.839(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3804(16)
_cell_length_b                   13.9887(12)
_cell_length_c                   18.328(2)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.503
_cell_measurement_theta_min      2.555
_cell_volume                     4087.7(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         1.937
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0473 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+5.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10757
_reflns_number_total             12413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01291b2.cif
_cod_data_source_block           Complex1c
_cod_depositor_comments
;Adding full bibliography for 1557864--1557868.cif.

 Adding full bibliography for 1557864--1557868.cif.
;
_cod_database_code               1557867
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C26(H26), C31(H31), C33(H33), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,
 H32B), C36(H36A,H36B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44),
  C45(H45)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_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
In1 In 0.35207(2) 0.31509(2) 0.69185(2) 0.01203(4) Uani 1 1 d . . . . .
O1 O 0.25764(8) 0.35384(9) 0.72787(8) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.50264(9) 0.31827(11) 0.72714(9) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.513370 0.378609 0.704768 0.019 Uiso 1 1 calc R U . . .
N2 N 0.42791(9) 0.41374(11) 0.80414(9) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.41259(14) 0.17262(14) 0.55559(14) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.11843(14) 0.15982(16) 0.82668(16) 0.0315(5) Uani 1 1 d . . . . .
H1A H 0.125083 0.107753 0.862775 0.038 Uiso 1 1 calc R U . . .
C2 C 0.09060(13) 0.14437(15) 0.74268(16) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.077643 0.081292 0.720667 0.034 Uiso 1 1 calc R U . . .
C3 C 0.08124(12) 0.22074(14) 0.68952(13) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.061868 0.208879 0.631680 0.026 Uiso 1 1 calc R U . . .
C4 C 0.09985(11) 0.31387(13) 0.72000(11) 0.0152(3) Uani 1 1 d . . . . .
C5 C 0.12695(13) 0.32842(14) 0.80508(13) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.138993 0.391448 0.827294 0.028 Uiso 1 1 calc R U . . .
C6 C 0.13661(15) 0.25208(17) 0.85795(14) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.155811 0.263415 0.915826 0.039 Uiso 1 1 calc R U . . .
C7 C 0.08602(11) 0.40006(12) 0.66266(11) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.08193(12) 0.37198(15) 0.57945(12) 0.0205(4) Uani 1 1 d . . . . .
H8A H 0.079530 0.429888 0.548229 0.031 Uiso 1 1 calc R U . . .
H8B H 0.031708 0.333252 0.545661 0.031 Uiso 1 1 calc R U . . .
H8C H 0.131957 0.334948 0.591519 0.031 Uiso 1 1 calc R U . . .
C9 C -0.00013(11) 0.44228(14) 0.64001(13) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.000837 0.463684 0.691394 0.029 Uiso 1 1 calc R U . . .
H9B H -0.043497 0.393275 0.612271 0.029 Uiso 1 1 calc R U . . .
H9C H -0.012520 0.496715 0.601942 0.029 Uiso 1 1 calc R U . . .
C10 C 0.15694(10) 0.47245(12) 0.70889(10) 0.0125(3) Uani 1 1 d . . . . .
C11 C 0.14217(11) 0.56626(12) 0.72054(11) 0.0138(3) Uani 1 1 d . . . . .
H11 H 0.085596 0.586179 0.698115 0.017 Uiso 1 1 calc R U . . .
C12 C 0.20622(11) 0.63472(12) 0.76391(11) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.28753(10) 0.60440(12) 0.79577(10) 0.0126(3) Uani 1 1 d . . . . .
H13 H 0.332009 0.648015 0.826976 0.015 Uiso 1 1 calc R U . . .
C14 C 0.30695(10) 0.50963(12) 0.78334(10) 0.0119(3) Uani 1 1 d . . . . .
C15 C 0.24213(10) 0.44135(12) 0.73935(10) 0.0118(3) Uani 1 1 d . . . . .
C16 C 0.03676(13) 0.87774(14) 0.53351(13) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.006443 0.910440 0.481392 0.031 Uiso 1 1 calc R U . . .
C17 C 0.01744(15) 0.89156(16) 0.59643(14) 0.0315(5) Uani 1 1 d . . . . .
H17 H -0.027062 0.933408 0.587189 0.038 Uiso 1 1 calc R U . . .
C18 C 0.06233(14) 0.84498(15) 0.67317(13) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.048100 0.855477 0.715764 0.032 Uiso 1 1 calc R U . . .
C19 C 0.12770(11) 0.78327(12) 0.68866(11) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.14595(12) 0.76893(14) 0.62408(12) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.189915 0.726526 0.632734 0.023 Uiso 1 1 calc R U . . .
C21 C 0.10091(13) 0.81560(15) 0.54736(13) 0.0229(4) Uani 1 1 d . . . . .
H21 H 0.114252 0.804768 0.504179 0.028 Uiso 1 1 calc R U . . .
C22 C 0.18190(11) 0.73589(12) 0.77496(11) 0.0139(3) Uani 1 1 d . . . . .
C23 C 0.25943(12) 0.80003(13) 0.82437(12) 0.0178(3) Uani 1 1 d . . . . .
H23A H 0.289565 0.806100 0.793028 0.027 Uiso 1 1 calc R U . . .
H23B H 0.296522 0.771382 0.879479 0.027 Uiso 1 1 calc R U . . .
H23C H 0.241550 0.863439 0.832032 0.027 Uiso 1 1 calc R U . . .
C24 C 0.13517(12) 0.72966(14) 0.82510(12) 0.0198(4) Uani 1 1 d . . . . .
H24A H 0.168290 0.691673 0.876100 0.030 Uiso 1 1 calc R U . . .
H24B H 0.080477 0.699206 0.790379 0.030 Uiso 1 1 calc R U . . .
H24C H 0.127025 0.794140 0.840705 0.030 Uiso 1 1 calc R U . . .
C25 C 0.39462(10) 0.48883(12) 0.81730(10) 0.0126(3) Uani 1 1 d . . . . .
H25 H 0.432726 0.535759 0.853771 0.015 Uiso 1 1 calc R U . . .
C26 C 0.52071(10) 0.41226(13) 0.84679(10) 0.0139(3) Uani 1 1 d . . . . .
H26 H 0.539587 0.469130 0.827522 0.017 Uiso 1 1 calc R U . . .
C27 C 0.56228(11) 0.41643(14) 0.94287(11) 0.0177(3) Uani 1 1 d . . . . .
H27A H 0.544422 0.475256 0.959655 0.021 Uiso 1 1 calc R U . . .
H27B H 0.544291 0.360746 0.963335 0.021 Uiso 1 1 calc R U . . .
C28 C 0.65775(12) 0.41584(17) 0.98259(12) 0.0243(4) Uani 1 1 d . . . . .
H28A H 0.675942 0.473641 0.964816 0.029 Uiso 1 1 calc R U . . .
H28B H 0.683983 0.417224 1.044624 0.029 Uiso 1 1 calc R U . . .
C29 C 0.68653(13) 0.32682(18) 0.95604(13) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.673248 0.269363 0.978752 0.035 Uiso 1 1 calc R U . . .
H29B H 0.748096 0.329309 0.979970 0.035 Uiso 1 1 calc R U . . .
C30 C 0.64395(12) 0.31903(16) 0.86051(12) 0.0230(4) Uani 1 1 d . . . . .
H30A H 0.660784 0.258362 0.845266 0.028 Uiso 1 1 calc R U . . .
H30B H 0.662801 0.372376 0.838433 0.028 Uiso 1 1 calc R U . . .
C31 C 0.54840(11) 0.32207(13) 0.81998(11) 0.0160(3) Uani 1 1 d . . . . .
H31 H 0.530726 0.265591 0.840869 0.019 Uiso 1 1 calc R U . . .
C32 C 0.35873(12) 0.16570(13) 0.72731(12) 0.0180(3) Uani 1 1 d . . . . .
H32A H 0.380781 0.127708 0.696975 0.022 Uiso 1 1 calc R U . . .
H32B H 0.398546 0.159191 0.788325 0.022 Uiso 1 1 calc R U . . .
C33 C 0.27359(13) 0.12521(14) 0.70770(14) 0.0228(4) Uani 1 1 d . . . . .
H33 H 0.246441 0.172459 0.727601 0.027 Uiso 1 1 calc R U . . .
C34 C 0.28249(18) 0.03074(16) 0.75348(19) 0.0397(6) Uani 1 1 d . . . . .
H34A H 0.313388 -0.015160 0.738753 0.060 Uiso 1 1 calc R U . . .
H34B H 0.226685 0.005162 0.736658 0.060 Uiso 1 1 calc R U . . .
H34C H 0.313086 0.041717 0.814363 0.060 Uiso 1 1 calc R U . . .
C35 C 0.21666(15) 0.11221(18) 0.61336(16) 0.0352(5) Uani 1 1 d . . . . .
H35A H 0.207781 0.174146 0.585169 0.053 Uiso 1 1 calc R U . . .
H35B H 0.162593 0.086173 0.602251 0.053 Uiso 1 1 calc R U . . .
H35C H 0.242965 0.067939 0.591935 0.053 Uiso 1 1 calc R U . . .
C36 C 0.29792(12) 0.39335(13) 0.57407(11) 0.0169(3) Uani 1 1 d . . . . .
H36A H 0.324604 0.369997 0.541981 0.020 Uiso 1 1 calc R U . . .
H36B H 0.237668 0.376648 0.541187 0.020 Uiso 1 1 calc R U . . .
C37 C 0.30496(12) 0.50281(14) 0.57849(12) 0.0203(4) Uani 1 1 d . . . . .
H37 H 0.286828 0.525855 0.618626 0.024 Uiso 1 1 calc R U . . .
C38 C 0.39469(13) 0.53633(15) 0.61055(14) 0.0273(4) Uani 1 1 d . . . . .
H38A H 0.430181 0.515187 0.668827 0.041 Uiso 1 1 calc R U . . .
H38B H 0.395834 0.606265 0.608108 0.041 Uiso 1 1 calc R U . . .
H38C H 0.415777 0.509105 0.575351 0.041 Uiso 1 1 calc R U . . .
C39 C 0.24683(15) 0.54692(17) 0.49260(14) 0.0344(5) Uani 1 1 d . . . . .
H39A H 0.263563 0.525379 0.452198 0.052 Uiso 1 1 calc R U . . .
H39B H 0.250609 0.616768 0.497036 0.052 Uiso 1 1 calc R U . . .
H39C H 0.188963 0.526966 0.473381 0.052 Uiso 1 1 calc R U . . .
C40 C 0.52471(13) 0.23556(15) 0.69163(12) 0.0220(4) Uani 1 1 d . . . . .
H40A H 0.513062 0.175393 0.712396 0.026 Uiso 1 1 calc R U . . .
H40B H 0.585298 0.237408 0.710144 0.026 Uiso 1 1 calc R U . . .
C41 C 0.47429(13) 0.23821(15) 0.59701(12) 0.0223(4) Uani 1 1 d . . . . .
C42 C 0.36571(16) 0.17775(17) 0.47217(17) 0.0347(5) Uani 1 1 d . . . . .
H42 H 0.323194 0.131304 0.443076 0.042 Uiso 1 1 calc R U . . .
C43 C 0.37752(14) 0.24879(17) 0.42725(13) 0.0284(4) Uani 1 1 d . . . . .
H43 H 0.342404 0.252897 0.367968 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44109(16) 0.31384(17) 0.46964(14) 0.0314(5) Uani 1 1 d . . . . .
H44 H 0.451016 0.362421 0.439424 0.038 Uiso 1 1 calc R U . . .
C45 C 0.49015(14) 0.30863(15) 0.55547(13) 0.0249(4) Uani 1 1 d . . . . .
H45 H 0.534230 0.353157 0.585292 0.030 Uiso 1 1 calc R U . . .
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 148.01(5) . . ?
O1 In1 N2 78.51(5) . . ?
N2 In1 N1 69.95(5) . . ?
C32 In1 O1 94.72(6) . . ?
C32 In1 N1 92.82(6) . . ?
C32 In1 N2 113.12(6) . . ?
C36 In1 O1 97.69(6) . . ?
C36 In1 N1 98.54(6) . . ?
C36 In1 N2 111.30(6) . . ?
C36 In1 C32 135.39(7) . . ?
C15 O1 In1 123.26(10) . . ?
In1 N1 H1 109.1 . . ?
C31 N1 In1 102.73(10) . . ?
C31 N1 H1 109.1 . . ?
C31 N1 C40 114.29(14) . . ?
C40 N1 In1 112.41(12) . . ?
C40 N1 H1 109.1 . . ?
C25 N2 In1 121.56(11) . . ?
C25 N2 C26 116.04(15) . . ?
C26 N2 In1 119.53(11) . . ?
C42 N3 C41 119.2(2) . . ?
C2 C1 H1A 120.4 . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 H1A 120.4 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.70(17) . . ?
C3 C4 C7 122.45(17) . . ?
C5 C4 C7 119.72(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C8 112.80(15) . . ?
C4 C7 C9 106.46(14) . . ?
C8 C7 C9 107.07(15) . . ?
C10 C7 C4 109.59(14) . . ?
C10 C7 C8 108.98(14) . . ?
C10 C7 C9 111.94(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.44(15) . . ?
C11 C10 C15 119.12(15) . . ?
C15 C10 C7 118.42(15) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.94(16) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C22 118.99(15) . . ?
C13 C12 C11 117.06(15) . . ?
C13 C12 C22 123.92(15) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.82(16) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 120.72(15) . . ?
C13 C14 C25 115.85(15) . . ?
C15 C14 C25 123.43(15) . . ?
O1 C15 C10 120.34(15) . . ?
O1 C15 C14 122.37(15) . . ?
C14 C15 C10 117.27(15) . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C21 119.05(19) . . ?
C21 C16 H16 120.5 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.67(17) . . ?
C18 C19 C22 121.98(17) . . ?
C20 C19 C22 120.27(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(18) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.35(19) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C12 C22 C19 110.20(14) . . ?
C12 C22 C23 111.81(14) . . ?
C12 C22 C24 108.26(14) . . ?
C19 C22 C23 106.85(14) . . ?
C19 C22 C24 111.69(15) . . ?
C23 C22 C24 108.03(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C14 127.85(16) . . ?
N2 C25 H25 116.1 . . ?
C14 C25 H25 116.1 . . ?
N2 C26 H26 108.3 . . ?
N2 C26 C27 112.99(14) . . ?
N2 C26 C31 108.77(14) . . ?
C27 C26 H26 108.3 . . ?
C31 C26 H26 108.3 . . ?
C31 C26 C27 110.18(14) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.16(15) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.54(17) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.31(17) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.40(16) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N1 C31 C26 108.06(14) . . ?
N1 C31 C30 114.61(15) . . ?
N1 C31 H31 107.8 . . ?
C26 C31 H31 107.8 . . ?
C30 C31 C26 110.61(16) . . ?
C30 C31 H31 107.8 . . ?
In1 C32 H32A 109.0 . . ?
In1 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 In1 112.77(12) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33 107.9 . . ?
C32 C33 C34 111.93(18) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 C32 110.84(17) . . ?
C35 C33 H33 107.9 . . ?
C35 C33 C34 110.20(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
In1 C36 H36A 107.9 . . ?
In1 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 In1 117.75(13) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C36 C37 H37 108.1 . . ?
C38 C37 C36 111.96(16) . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 109.97(17) . . ?
C39 C37 C36 110.59(17) . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.7 . . ?
N1 C40 H40B 109.7 . . ?
N1 C40 C41 109.93(15) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
N3 C41 C40 119.39(19) . . ?
N3 C41 C45 121.81(19) . . ?
C45 C41 C40 118.76(19) . . ?
N3 C42 H42 119.3 . . ?
N3 C42 C43 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(2) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C41 C45 C44 118.6(2) . . ?
C41 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.2094(12) . ?
In1 N1 2.5097(15) . ?
In1 N2 2.2865(15) . ?
In1 C32 2.1737(18) . ?
In1 C36 2.1706(17) . ?
O1 C15 1.298(2) . ?
N1 H1 1.0000 . ?
N1 C31 1.477(2) . ?
N1 C40 1.480(2) . ?
N2 C25 1.297(2) . ?
N2 C26 1.481(2) . ?
N3 C41 1.359(3) . ?
N3 C42 1.332(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.377(4) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 C5 1.396(3) . ?
C4 C7 1.535(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.540(3) . ?
C7 C9 1.541(2) . ?
C7 C10 1.531(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.378(2) . ?
C10 C15 1.443(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(2) . ?
C12 C13 1.373(2) . ?
C12 C22 1.528(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(2) . ?
C14 C15 1.423(2) . ?
C14 C25 1.439(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C16 C21 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 C20 1.396(3) . ?
C19 C22 1.538(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.540(2) . ?
C22 C24 1.541(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.533(2) . ?
C26 C31 1.530(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.530(3) . ?
C33 C35 1.522(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.535(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.523(3) . ?
C37 C39 1.525(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.506(3) . ?
C41 C45 1.362(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(3) . ?
C45 H45 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C15 C10 138.89(13) . . . . ?
In1 O1 C15 C14 -42.5(2) . . . . ?
In1 N1 C31 C26 -59.46(14) . . . . ?
In1 N1 C31 C30 176.72(14) . . . . ?
In1 N1 C40 C41 63.03(18) . . . . ?
In1 N2 C25 C14 18.4(2) . . . . ?
In1 N2 C26 C27 -138.15(13) . . . . ?
In1 N2 C26 C31 -15.47(17) . . . . ?
In1 C32 C33 C34 -164.58(15) . . . . ?
In1 C32 C33 C35 71.95(19) . . . . ?
In1 C36 C37 C38 70.4(2) . . . . ?
In1 C36 C37 C39 -166.57(15) . . . . ?
N1 C40 C41 N3 -109.3(2) . . . . ?
N1 C40 C41 C45 68.5(2) . . . . ?
N2 C26 C27 C28 -179.33(16) . . . . ?
N2 C26 C31 N1 52.07(18) . . . . ?
N2 C26 C31 C30 178.27(14) . . . . ?
N3 C41 C45 C44 1.2(3) . . . . ?
N3 C42 C43 C44 2.2(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C7 -176.76(17) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C7 C8 -21.2(2) . . . . ?
C3 C4 C7 C9 96.0(2) . . . . ?
C3 C4 C7 C10 -142.79(17) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C7 C10 C11 -123.62(17) . . . . ?
C4 C7 C10 C15 58.0(2) . . . . ?
C5 C4 C7 C8 163.07(17) . . . . ?
C5 C4 C7 C9 -79.8(2) . . . . ?
C5 C4 C7 C10 41.5(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C7 C4 C5 C6 177.22(19) . . . . ?
C7 C10 C11 C12 179.12(16) . . . . ?
C7 C10 C15 O1 -0.3(2) . . . . ?
C7 C10 C15 C14 -178.96(14) . . . . ?
C8 C7 C10 C11 112.51(18) . . . . ?
C8 C7 C10 C15 -65.89(19) . . . . ?
C9 C7 C10 C11 -5.7(2) . . . . ?
C9 C7 C10 C15 175.86(15) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C22 -178.17(16) . . . . ?
C11 C10 C15 O1 -178.78(15) . . . . ?
C11 C10 C15 C14 2.6(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C11 C12 C22 C19 -62.00(19) . . . . ?
C11 C12 C22 C23 179.32(15) . . . . ?
C11 C12 C22 C24 60.4(2) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C12 C13 C14 C25 177.58(16) . . . . ?
C13 C12 C22 C19 119.94(18) . . . . ?
C13 C12 C22 C23 1.3(2) . . . . ?
C13 C12 C22 C24 -117.64(18) . . . . ?
C13 C14 C15 O1 -179.02(15) . . . . ?
C13 C14 C15 C10 -0.4(2) . . . . ?
C13 C14 C25 N2 -168.93(16) . . . . ?
C15 C10 C11 C12 -2.5(3) . . . . ?
C15 C14 C25 N2 10.7(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C22 176.0(2) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C18 C19 C22 C12 144.25(18) . . . . ?
C18 C19 C22 C23 -94.1(2) . . . . ?
C18 C19 C22 C24 23.9(2) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C20 C19 C22 C12 -39.1(2) . . . . ?
C20 C19 C22 C23 82.6(2) . . . . ?
C20 C19 C22 C24 -159.45(17) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C22 C12 C13 C14 -179.61(15) . . . . ?
C22 C19 C20 C21 -176.11(17) . . . . ?
C25 N2 C26 C27 60.7(2) . . . . ?
C25 N2 C26 C31 -176.58(14) . . . . ?
C25 C14 C15 O1 1.3(3) . . . . ?
C25 C14 C15 C10 179.93(15) . . . . ?
C26 N2 C25 C14 179.11(16) . . . . ?
C26 C27 C28 C29 -58.1(2) . . . . ?
C27 C26 C31 N1 176.44(14) . . . . ?
C27 C26 C31 C30 -57.36(19) . . . . ?
C27 C28 C29 C30 56.2(2) . . . . ?
C28 C29 C30 C31 -55.0(2) . . . . ?
C29 C30 C31 N1 177.97(17) . . . . ?
C29 C30 C31 C26 55.5(2) . . . . ?
C31 N1 C40 C41 179.62(16) . . . . ?
C31 C26 C27 C28 58.8(2) . . . . ?
C40 N1 C31 C26 178.48(15) . . . . ?
C40 N1 C31 C30 54.7(2) . . . . ?
C40 C41 C45 C44 -176.55(19) . . . . ?
C41 N3 C42 C43 -1.0(3) . . . . ?
C42 N3 C41 C40 177.09(19) . . . . ?
C42 N3 C41 C45 -0.7(3) . . . . ?
C42 C43 C44 C45 -1.6(3) . . . . ?
C43 C44 C45 C41 -0.1(3) . . . . ?
