#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:15:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557864.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_1557864
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         'C44 H59 In N2 O S'
_chemical_formula_sum            'C44 H59 In N2 O S'
_chemical_formula_weight         778.81
_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
_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                 118.8140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3672(15)
_cell_length_b                   14.0583(12)
_cell_length_c                   17.9736(14)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.64
_cell_volume                     4066.4(6)
_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_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0787
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_number            9204
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
_diffrn_reflns_theta_min         1.265
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 136415 reflections, Rint = 0.0875
 (66643 with I > 3sig(I), Rint = 0.0768)
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0550
_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)+(0.0762P)²+5.9649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7078
_reflns_number_total             9204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01291b2.cif
_cod_data_source_block           Complex1a
_cod_depositor_comments
;Adding full bibliography for 1557864--1557868.cif.

 Adding full bibliography for 1557864--1557868.cif.
;
_cod_database_code               1557864
_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   0.997
_shelx_estimated_absorpt_t_min   0.982
_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)
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 0.65107(2) 0.68091(2) 0.31275(2) 0.01490(9) Uani 1 1 d . . . . .
S1 S 0.60764(7) 0.81218(8) 0.47889(7) 0.0315(2) Uani 1 1 d . . . . .
O1 O 0.74349(15) 0.64426(18) 0.27232(16) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.50127(18) 0.6809(2) 0.27784(19) 0.0175(6) Uani 1 1 d . . . . .
H1 H 0.489597 0.620679 0.299731 0.021 Uiso 1 1 calc R U . . .
N2 N 0.57442(17) 0.5848(2) 0.19811(18) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.8788(3) 0.8381(3) 0.1692(3) 0.0313(10) Uani 1 1 d . . . . .
H1A H 0.872100 0.890205 0.132813 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8562(3) 0.7475(3) 0.1366(3) 0.0330(10) Uani 1 1 d . . . . .
H2 H 0.833224 0.737299 0.077283 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8670(2) 0.6711(3) 0.1901(3) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.852201 0.608990 0.166810 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8991(2) 0.6842(3) 0.2772(2) 0.0170(7) Uani 1 1 d . . . . .
C5 C 0.9212(2) 0.7757(3) 0.3092(3) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.943426 0.786551 0.368336 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9111(2) 0.8521(3) 0.2551(3) 0.0288(9) Uani 1 1 d . . . . .
H6 H 0.926628 0.914343 0.278010 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9135(2) 0.5982(3) 0.3355(2) 0.0174(7) Uani 1 1 d . . . . .
C8 C 0.9184(2) 0.6257(3) 0.4208(2) 0.0225(8) Uani 1 1 d . . . . .
H8A H 0.866695 0.657328 0.410106 0.034 Uiso 1 1 calc R U . . .
H8B H 0.965312 0.668928 0.451698 0.034 Uiso 1 1 calc R U . . .
H8C H 0.926180 0.568224 0.454691 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9984(2) 0.5558(3) 0.3554(3) 0.0220(8) Uani 1 1 d . . . . .
H9A H 1.011968 0.503110 0.395615 0.033 Uiso 1 1 calc R U . . .
H9B H 1.041262 0.605079 0.380399 0.033 Uiso 1 1 calc R U . . .
H9C H 0.995857 0.532411 0.302860 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8426(2) 0.5262(2) 0.2905(2) 0.0147(7) Uani 1 1 d . . . . .
C11 C 0.8574(2) 0.4324(3) 0.2796(2) 0.0170(7) Uani 1 1 d . . . . .
H11 H 0.913402 0.412498 0.301360 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7939(2) 0.3640(3) 0.2377(2) 0.0158(7) Uani 1 1 d . . . . .
C13 C 0.7141(2) 0.3940(2) 0.2064(2) 0.0158(7) Uani 1 1 d . . . . .
H13 H 0.670156 0.350322 0.175942 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6943(2) 0.4891(2) 0.2179(2) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.7587(2) 0.5573(3) 0.2608(2) 0.0156(7) Uani 1 1 d . . . . .
C16 C 0.9633(3) 0.1231(3) 0.4699(3) 0.0300(9) Uani 1 1 d . . . . .
H16 H 0.993537 0.090236 0.522233 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8980(3) 0.1819(3) 0.4568(3) 0.0272(9) Uani 1 1 d . . . . .
H17 H 0.883789 0.190648 0.500604 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8530(2) 0.2283(3) 0.3792(2) 0.0225(8) Uani 1 1 d . . . . .
H18 H 0.807969 0.268367 0.370811 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8726(2) 0.2174(3) 0.3135(2) 0.0170(7) Uani 1 1 d . . . . .
C20 C 0.9398(3) 0.1588(3) 0.3293(3) 0.0281(9) Uani 1 1 d . . . . .
H20 H 0.955472 0.150587 0.286454 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9842(3) 0.1124(3) 0.4066(3) 0.0347(10) Uani 1 1 d . . . . .
H21 H 1.029684 0.072765 0.415763 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8181(2) 0.2631(2) 0.2268(2) 0.0159(7) Uani 1 1 d . . . . .
C23 C 0.8627(2) 0.2682(3) 0.1731(2) 0.0215(8) Uani 1 1 d . . . . .
H23A H 0.868940 0.203923 0.155910 0.032 Uiso 1 1 calc R U . . .
H23B H 0.917684 0.296968 0.206870 0.032 Uiso 1 1 calc R U . . .
H23C H 0.829929 0.307052 0.122518 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7414(2) 0.1988(3) 0.1801(2) 0.0186(7) Uani 1 1 d . . . . .
H24A H 0.759229 0.134521 0.174968 0.028 Uiso 1 1 calc R U . . .
H24B H 0.705176 0.224577 0.123372 0.028 Uiso 1 1 calc R U . . .
H24C H 0.710923 0.196164 0.212268 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6078(2) 0.5101(3) 0.1843(2) 0.0164(7) Uani 1 1 d . . . . .
H25 H 0.570233 0.463676 0.147279 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4827(2) 0.5871(3) 0.1561(2) 0.0168(7) Uani 1 1 d . . . . .
H26 H 0.463711 0.531300 0.176845 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4418(2) 0.5808(3) 0.0594(2) 0.0200(7) Uani 1 1 d . . . . .
H27A H 0.458929 0.521168 0.042969 0.024 Uiso 1 1 calc R U . . .
H27B H 0.460247 0.634925 0.037390 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3471(2) 0.5830(3) 0.0206(2) 0.0254(8) Uani 1 1 d . . . . .
H28A H 0.321133 0.580119 -0.042033 0.031 Uiso 1 1 calc R U . . .
H28B H 0.328333 0.526796 0.040092 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3197(2) 0.6737(3) 0.0468(3) 0.0266(9) Uani 1 1 d . . . . .
H29A H 0.333825 0.729443 0.022642 0.032 Uiso 1 1 calc R U . . .
H29B H 0.258643 0.672622 0.023502 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3616(2) 0.6833(3) 0.1430(2) 0.0222(8) Uani 1 1 d . . . . .
H30A H 0.341740 0.631894 0.166385 0.027 Uiso 1 1 calc R U . . .
H30B H 0.345546 0.744869 0.157711 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4559(2) 0.6783(3) 0.1838(2) 0.0178(7) Uani 1 1 d . . . . .
H31 H 0.474899 0.733812 0.162750 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7032(2) 0.5986(3) 0.4289(2) 0.0197(7) Uani 1 1 d . . . . .
H32A H 0.763307 0.613196 0.461029 0.024 Uiso 1 1 calc R U . . .
H32B H 0.677953 0.621859 0.463252 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6940(2) 0.4904(3) 0.4230(2) 0.0224(8) Uani 1 1 d . . . . .
H33 H 0.710215 0.467363 0.380438 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6049(2) 0.4600(3) 0.3935(3) 0.0322(10) Uani 1 1 d . . . . .
H34A H 0.585515 0.487972 0.430793 0.048 Uiso 1 1 calc R U . . .
H34B H 0.602072 0.390536 0.395360 0.048 Uiso 1 1 calc R U . . .
H34C H 0.569473 0.482066 0.335142 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7525(3) 0.4444(3) 0.5088(3) 0.0392(11) Uani 1 1 d . . . . .
H35A H 0.810171 0.460059 0.524687 0.059 Uiso 1 1 calc R U . . .
H35B H 0.745198 0.375165 0.504275 0.059 Uiso 1 1 calc R U . . .
H35C H 0.739561 0.468468 0.552259 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6465(2) 0.8309(3) 0.2824(3) 0.0211(8) Uani 1 1 d . . . . .
H36A H 0.604584 0.840544 0.222113 0.025 Uiso 1 1 calc R U . . .
H36B H 0.628081 0.867178 0.317583 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7298(3) 0.8706(3) 0.2970(3) 0.0274(9) Uani 1 1 d . . . . .
H37 H 0.753731 0.824151 0.272504 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7906(3) 0.8800(4) 0.3909(3) 0.0402(11) Uani 1 1 d . . . . .
H38A H 0.767456 0.922680 0.417302 0.060 Uiso 1 1 calc R U . . .
H38B H 0.843157 0.906262 0.398297 0.060 Uiso 1 1 calc R U . . .
H38C H 0.800674 0.817303 0.417862 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7198(3) 0.9659(3) 0.2518(4) 0.0424(12) Uani 1 1 d . . . . .
H39A H 0.683582 0.957563 0.190665 0.064 Uiso 1 1 calc R U . . .
H39B H 0.774431 0.988552 0.262308 0.064 Uiso 1 1 calc R U . . .
H39C H 0.695160 1.012518 0.273651 0.064 Uiso 1 1 calc R U . . .
C40 C 0.4795(2) 0.7625(3) 0.3156(2) 0.0224(8) Uani 1 1 d . . . . .
H40A H 0.418501 0.765541 0.292244 0.027 Uiso 1 1 calc R U . . .
H40B H 0.498099 0.822584 0.301434 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5211(2) 0.7502(3) 0.4102(2) 0.0249(8) Uani 1 1 d . . . . .
C42 C 0.4999(2) 0.6855(3) 0.4558(2) 0.0197(8) Uani 1 1 d . . . . .
H42 H 0.452924 0.644711 0.430171 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5547(3) 0.6874(3) 0.5423(3) 0.0343(10) Uani 1 1 d . . . . .
H43 H 0.549598 0.646586 0.581749 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6157(3) 0.7523(3) 0.5653(3) 0.0330(10) Uani 1 1 d . . . . .
H44 H 0.657680 0.763322 0.622127 0.040 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'
S S 0.1246 0.1234 '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 147.43(9) . . ?
O1 In1 N2 78.63(10) . . ?
N2 In1 N1 69.58(10) . . ?
C32 In1 O1 98.03(12) . . ?
C32 In1 N1 99.40(12) . . ?
C32 In1 N2 110.25(13) . . ?
C32 In1 C36 135.05(15) . . ?
C36 In1 O1 95.00(12) . . ?
C36 In1 N1 91.82(12) . . ?
C36 In1 N2 114.46(13) . . ?
C41 S1 C44 92.7(2) . . ?
C15 O1 In1 122.3(2) . . ?
In1 N1 H1 108.6 . . ?
C31 N1 In1 103.3(2) . . ?
C31 N1 H1 108.6 . . ?
C40 N1 In1 113.0(2) . . ?
C40 N1 H1 108.6 . . ?
C40 N1 C31 114.5(3) . . ?
C25 N2 In1 120.4(2) . . ?
C25 N2 C26 116.5(3) . . ?
C26 N2 In1 120.1(2) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C6 C1 C2 119.2(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 120.1(3) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C7 121.9(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C7 C8 112.9(3) . . ?
C4 C7 C9 106.5(3) . . ?
C9 C7 C8 107.4(3) . . ?
C10 C7 C4 109.7(3) . . ?
C10 C7 C8 108.4(3) . . ?
C10 C7 C9 112.0(3) . . ?
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 122.0(3) . . ?
C11 C10 C15 119.2(3) . . ?
C15 C10 C7 118.8(3) . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.8(3) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C22 118.9(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C22 123.9(3) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 C25 116.2(3) . . ?
C15 C14 C25 123.5(3) . . ?
O1 C15 C10 120.3(3) . . ?
O1 C15 C14 122.3(3) . . ?
C14 C15 C10 117.4(3) . . ?
C17 C16 H16 120.3 . . ?
C21 C16 H16 120.3 . . ?
C21 C16 C17 119.4(4) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 120.4(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C22 122.4(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C12 C22 C19 110.3(3) . . ?
C12 C22 C23 108.2(3) . . ?
C12 C22 C24 111.7(3) . . ?
C19 C22 C23 111.9(3) . . ?
C19 C22 C24 106.6(3) . . ?
C24 C22 C23 108.1(3) . . ?
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 128.0(3) . . ?
N2 C25 H25 116.0 . . ?
C14 C25 H25 116.0 . . ?
N2 C26 H26 108.1 . . ?
N2 C26 C27 113.2(3) . . ?
N2 C26 C31 108.4(3) . . ?
C27 C26 H26 108.1 . . ?
C27 C26 C31 110.9(3) . . ?
C31 C26 H26 108.1 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.3(3) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.3(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
N1 C31 C26 107.3(3) . . ?
N1 C31 C30 115.5(3) . . ?
N1 C31 H31 107.7 . . ?
C26 C31 H31 107.7 . . ?
C30 C31 C26 110.5(3) . . ?
C30 C31 H31 107.7 . . ?
In1 C32 H32A 107.6 . . ?
In1 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C33 C32 In1 118.9(2) . . ?
C33 C32 H32A 107.6 . . ?
C33 C32 H32B 107.6 . . ?
C32 C33 H33 108.1 . . ?
C32 C33 C35 110.5(3) . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 110.4(3) . . ?
C35 C33 H33 108.1 . . ?
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 108.9 . . ?
In1 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 In1 113.4(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C39 112.0(3) . . ?
C38 C37 C36 111.3(4) . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C39 110.4(4) . . ?
C39 C37 H37 107.6 . . ?
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 109.9 . . ?
N1 C40 H40B 109.9 . . ?
N1 C40 C41 109.1(3) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 S1 123.2(3) . . ?
C42 C41 S1 109.5(3) . . ?
C42 C41 C40 127.2(4) . . ?
C41 C42 H42 123.6 . . ?
C43 C42 C41 112.9(4) . . ?
C43 C42 H42 123.6 . . ?
C42 C43 H43 123.1 . . ?
C44 C43 C42 113.8(4) . . ?
C44 C43 H43 123.1 . . ?
S1 C44 H44 124.4 . . ?
C43 C44 S1 111.1(3) . . ?
C43 C44 H44 124.4 . . ?
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 2.206(2) . ?
In1 N1 2.510(3) . ?
In1 N2 2.293(3) . ?
In1 C32 2.165(3) . ?
In1 C36 2.170(4) . ?
S1 C41 1.708(4) . ?
S1 C44 1.710(5) . ?
O1 C15 1.293(4) . ?
N1 H1 1.0000 . ?
N1 C31 1.482(4) . ?
N1 C40 1.482(5) . ?
N2 C25 1.300(4) . ?
N2 C26 1.477(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.380(6) . ?
C1 C6 1.375(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 C5 1.387(5) . ?
C4 C7 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.541(5) . ?
C7 C9 1.541(5) . ?
C7 C10 1.536(5) . ?
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 1.380(5) . ?
C10 C15 1.434(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(5) . ?
C12 C13 1.360(5) . ?
C12 C22 1.527(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(5) . ?
C14 C15 1.426(5) . ?
C14 C25 1.431(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C16 C21 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 C20 1.394(5) . ?
C19 C22 1.530(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.539(5) . ?
C22 C24 1.538(5) . ?
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 1.528(5) . ?
C26 C31 1.539(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.518(5) . ?
C33 C35 1.534(5) . ?
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 1.528(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.516(6) . ?
C37 C39 1.531(6) . ?
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 1.501(5) . ?
C41 C42 1.398(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.346(7) . ?
C44 H44 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 -137.5(3) . . . . ?
In1 O1 C15 C14 43.3(4) . . . . ?
In1 N1 C31 C26 59.6(3) . . . . ?
In1 N1 C31 C30 -176.7(3) . . . . ?
In1 N1 C40 C41 -69.2(3) . . . . ?
In1 N2 C25 C14 -18.2(5) . . . . ?
In1 N2 C26 C27 140.2(3) . . . . ?
In1 N2 C26 C31 16.7(4) . . . . ?
In1 C32 C33 C34 -70.9(4) . . . . ?
In1 C32 C33 C35 165.9(3) . . . . ?
In1 C36 C37 C38 -72.5(4) . . . . ?
In1 C36 C37 C39 163.4(3) . . . . ?
S1 C41 C42 C43 -1.4(4) . . . . ?
N1 C40 C41 S1 103.4(4) . . . . ?
N1 C40 C41 C42 -73.0(4) . . . . ?
N2 C26 C27 C28 179.7(3) . . . . ?
N2 C26 C31 N1 -52.5(4) . . . . ?
N2 C26 C31 C30 -179.2(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 C7 -177.7(4) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C4 C7 C8 -159.3(3) . . . . ?
C3 C4 C7 C9 83.1(4) . . . . ?
C3 C4 C7 C10 -38.3(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C4 C7 C10 C11 125.0(3) . . . . ?
C4 C7 C10 C15 -56.4(4) . . . . ?
C5 C4 C7 C8 24.0(5) . . . . ?
C5 C4 C7 C9 -93.6(4) . . . . ?
C5 C4 C7 C10 145.0(3) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C7 C4 C5 C6 176.9(3) . . . . ?
C7 C10 C11 C12 -179.2(3) . . . . ?
C7 C10 C15 O1 -0.4(5) . . . . ?
C7 C10 C15 C14 178.8(3) . . . . ?
C8 C7 C10 C11 -111.4(4) . . . . ?
C8 C7 C10 C15 67.2(4) . . . . ?
C9 C7 C10 C11 6.9(5) . . . . ?
C9 C7 C10 C15 -174.5(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C22 177.8(3) . . . . ?
C11 C10 C15 O1 178.2(3) . . . . ?
C11 C10 C15 C14 -2.5(5) . . . . ?
C11 C12 C13 C14 -2.6(5) . . . . ?
C11 C12 C22 C19 61.6(4) . . . . ?
C11 C12 C22 C23 -61.1(4) . . . . ?
C11 C12 C22 C24 180.0(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C12 C13 C14 C25 -177.8(3) . . . . ?
C13 C12 C22 C19 -121.3(4) . . . . ?
C13 C12 C22 C23 116.0(4) . . . . ?
C13 C12 C22 C24 -2.9(5) . . . . ?
C13 C14 C15 O1 179.7(3) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C13 C14 C25 N2 167.6(3) . . . . ?
C15 C10 C11 C12 2.1(5) . . . . ?
C15 C14 C25 N2 -12.4(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 C16 C21 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C17 C18 C19 C22 175.3(3) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C18 C19 C22 C12 42.6(4) . . . . ?
C18 C19 C22 C23 163.2(3) . . . . ?
C18 C19 C22 C24 -78.8(4) . . . . ?
C19 C20 C21 C16 -0.2(7) . . . . ?
C20 C19 C22 C12 -141.5(4) . . . . ?
C20 C19 C22 C23 -21.0(5) . . . . ?
C20 C19 C22 C24 97.0(4) . . . . ?
C21 C16 C17 C18 1.2(6) . . . . ?
C22 C12 C13 C14 -179.8(3) . . . . ?
C22 C19 C20 C21 -175.0(4) . . . . ?
C25 N2 C26 C27 -59.2(4) . . . . ?
C25 N2 C26 C31 177.4(3) . . . . ?
C25 C14 C15 O1 -0.3(5) . . . . ?
C25 C14 C15 C10 -179.5(3) . . . . ?
C26 N2 C25 C14 -178.8(3) . . . . ?
C26 C27 C28 C29 58.2(4) . . . . ?
C27 C26 C31 N1 -177.4(3) . . . . ?
C27 C26 C31 C30 55.9(4) . . . . ?
C27 C28 C29 C30 -56.4(4) . . . . ?
C28 C29 C30 C31 55.0(4) . . . . ?
C29 C30 C31 N1 -176.2(3) . . . . ?
C29 C30 C31 C26 -54.2(4) . . . . ?
C31 N1 C40 C41 172.9(3) . . . . ?
C31 C26 C27 C28 -58.2(4) . . . . ?
C40 N1 C31 C26 -177.1(3) . . . . ?
C40 N1 C31 C30 -53.4(4) . . . . ?
C40 C41 C42 C43 175.4(4) . . . . ?
C41 S1 C44 C43 0.2(4) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 S1 -1.0(5) . . . . ?
C44 S1 C41 C40 -176.3(3) . . . . ?
C44 S1 C41 C42 0.7(3) . . . . ?
