#------------------------------------------------------------------------------
#$Date: 2024-11-28 03:38:44 +0200 (Thu, 28 Nov 2024) $
#$Revision: 296143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249649.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_7249649
loop_
_publ_author_name
'Ye, Kaiyue'
'Sukhanov, Andrey'
'Pang, Yu'
'Mambetov, Aidar'
'Li, Minjie'
'Cao, Liyuan'
'Zhao, Jianzhang'
'voronkova, violeta'
'Peng, Qian'
'Wan, Yan'
_publ_section_title
;
 Time-Resolved Transient Optical and Electron Paramagnetic Resonance
 Spectroscopic Studies of Electron Donor-Acceptor Thermally Activated
 Delayed Fluorescence Emitters based on Naphthalene-Phenothiazine Dyads
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D4CP03629H
_journal_year                    2024
_chemical_formula_moiety         'C38 H34 N2 O2 S, C3 H7'
_chemical_formula_sum            'C41 H41 N2 O2 S'
_chemical_formula_weight         625.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fqjk8
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.649(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.268(5)
_cell_length_b                   16.968(3)
_cell_length_c                   14.422(2)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.40
_cell_volume                     6677.1(19)
_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      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25195
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
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    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00093(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0835P)²+9.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2902
_reflns_number_total             5907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cp03629h2.cif
_cod_data_source_block           o
_cod_database_code               7249649
_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   0.960
_shelx_estimated_absorpt_t_min   0.935
_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 Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C3(H3A,H3B), C41(H41A,
 H41B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C24(H24), C14(H14), C25(H25), C23(H23), C22(H22),
 C13(H13), C29(H29), C34(H34), C27(H27), C37(H37), C12(H12), C28(H28), C30(H30),
  C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
S1 S 0.42549(6) 0.73779(7) 0.50744(11) 0.0493(5) Uani 1 1 d . . . . .
O1 O 0.61948(12) 0.16502(19) 0.8110(2) 0.0363(8) Uani 1 1 d . . . . .
O2 O 0.58464(13) -0.09128(19) 0.7180(3) 0.0443(10) Uani 1 1 d . . . . .
N1 N 0.60216(14) 0.0369(2) 0.7643(3) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.42198(15) 0.5639(2) 0.5489(3) 0.0320(10) Uani 1 1 d . . . . .
C16 C 0.45600(18) 0.0998(2) 0.5681(4) 0.0282(11) Uani 1 1 d . . . . .
C17 C 0.53927(17) 0.1378(2) 0.6853(3) 0.0260(11) Uani 1 1 d . . . . .
C19 C 0.52551(18) 0.2157(3) 0.6722(3) 0.0281(11) Uani 1 1 d . . . . .
H19 H 0.549204 0.254963 0.707558 0.034 Uiso 1 1 calc R U . . .
C11 C 0.51828(19) -0.0020(2) 0.6454(4) 0.0299(12) Uani 1 1 d . . . . .
C15 C 0.50480(18) 0.0787(2) 0.6329(3) 0.0255(11) Uani 1 1 d . . . . .
C20 C 0.47709(18) 0.2387(2) 0.6075(4) 0.0269(11) Uani 1 1 d . . . . .
C9 C 0.58968(19) 0.1164(3) 0.7582(4) 0.0302(12) Uani 1 1 d . . . . .
C26 C 0.43528(18) 0.4820(3) 0.5710(3) 0.0302(12) Uani 1 1 d . . . . .
C33 C 0.39460(18) 0.5864(3) 0.4449(4) 0.0305(12) Uani 1 1 d . . . . .
C18 C 0.44312(18) 0.1801(3) 0.5559(4) 0.0308(12) Uani 1 1 d . . . . .
H18 H 0.410429 0.194694 0.511381 0.037 Uiso 1 1 calc R U . . .
C21 C 0.46259(17) 0.3233(3) 0.5978(3) 0.0283(11) Uani 1 1 d . . . . .
C24 C 0.41593(18) 0.3468(3) 0.5839(4) 0.0326(12) Uani 1 1 d . . . . .
H24 H 0.393163 0.308121 0.583614 0.039 Uiso 1 1 calc R U . . .
C32 C 0.42662(18) 0.6146(3) 0.6318(4) 0.0332(12) Uani 1 1 d . . . . .
C10 C 0.56968(19) -0.0239(3) 0.7102(4) 0.0344(12) Uani 1 1 d . . . . .
C14 C 0.42115(19) 0.0393(3) 0.5191(4) 0.0329(12) Uani 1 1 d . . . . .
H14 H 0.388120 0.052786 0.475606 0.039 Uiso 1 1 calc R U . . .
C38 C 0.39031(18) 0.6661(3) 0.4173(4) 0.0340(12) Uani 1 1 d . . . . .
C25 C 0.40229(18) 0.4249(3) 0.5704(4) 0.0327(12) Uani 1 1 d . . . . .
H25 H 0.370326 0.439746 0.560779 0.039 Uiso 1 1 calc R U . . .
C31 C 0.42698(19) 0.6963(3) 0.6204(4) 0.0361(13) Uani 1 1 d . . . . .
C23 C 0.48227(18) 0.4603(3) 0.5893(3) 0.0318(12) Uani 1 1 d . . . . .
H23 H 0.505304 0.499431 0.592479 0.038 Uiso 1 1 calc R U . . .
C22 C 0.49610(18) 0.3819(3) 0.6031(3) 0.0310(12) Uani 1 1 d . . . . .
H22 H 0.528642 0.367722 0.616260 0.037 Uiso 1 1 calc R U . . .
C13 C 0.43496(19) -0.0387(3) 0.5343(4) 0.0356(12) Uani 1 1 d . . . . .
H13 H 0.411266 -0.078833 0.502516 0.043 Uiso 1 1 calc R U . . .
C29 C 0.43547(19) 0.7153(3) 0.7925(4) 0.0413(13) Uani 1 1 d . . . . .
H29 H 0.438506 0.749543 0.847101 0.050 Uiso 1 1 calc R U . . .
C34 C 0.37263(18) 0.5308(3) 0.3678(4) 0.0356(12) Uani 1 1 d . . . . .
H34 H 0.375584 0.476447 0.385080 0.043 Uiso 1 1 calc R U . . .
C27 C 0.43096(19) 0.5848(3) 0.7251(4) 0.0367(13) Uani 1 1 d . . . . .
H27 H 0.430541 0.529441 0.734311 0.044 Uiso 1 1 calc R U . . .
C8 C 0.65208(18) 0.0143(3) 0.8366(4) 0.0401(13) Uani 1 1 d . . . . .
H8A H 0.650745 -0.035618 0.870925 0.048 Uiso 1 1 calc R U . . .
H8B H 0.665861 0.055375 0.890276 0.048 Uiso 1 1 calc R U . . .
C37 C 0.36244(19) 0.6881(3) 0.3166(4) 0.0430(14) Uani 1 1 d . . . . .
H37 H 0.357818 0.742397 0.299184 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4838(2) -0.0592(3) 0.5964(4) 0.0357(13) Uani 1 1 d . . . . .
H12 H 0.493185 -0.113121 0.604857 0.043 Uiso 1 1 calc R U . . .
C28 C 0.43590(19) 0.6350(3) 0.8049(4) 0.0399(13) Uani 1 1 d . . . . .
H28 H 0.439612 0.613648 0.868723 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4306(2) 0.7455(3) 0.6999(4) 0.0453(14) Uani 1 1 d . . . . .
H30 H 0.429660 0.800961 0.690472 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3412(2) 0.6321(3) 0.2407(4) 0.0472(14) Uani 1 1 d . . . . .
H36 H 0.322948 0.647901 0.171167 0.057 Uiso 1 1 calc R U . . .
C35 C 0.34636(19) 0.5535(3) 0.2659(4) 0.0452(14) Uani 1 1 d . . . . .
H35 H 0.332053 0.514822 0.213735 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6869(2) 0.0031(4) 0.7824(6) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.675787 -0.044646 0.737515 0.088 Uiso 1 1 calc R U . . .
C2 C 0.7930(2) -0.1022(4) 1.0181(5) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.820351 -0.092065 0.999557 0.090 Uiso 1 1 calc R U . . .
H2B H 0.794289 -0.061101 1.068027 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7386(2) -0.0159(4) 0.8734(6) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.763734 -0.010101 0.847117 0.111 Uiso 1 1 calc R U . . .
H4B H 0.745569 0.024498 0.927492 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6877(3) 0.0688(4) 0.7188(5) 0.084(2) Uani 1 1 d . . . . .
H6A H 0.702854 0.114759 0.763635 0.101 Uiso 1 1 calc R U . . .
H6B H 0.653518 0.083139 0.671996 0.101 Uiso 1 1 calc R U . . .
C3 C 0.7447(3) -0.0930(4) 0.9211(5) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.743130 -0.133691 0.870540 0.092 Uiso 1 1 calc R U . . .
H3B H 0.717048 -0.102515 0.939108 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7153(3) 0.0519(5) 0.6554(5) 0.095(3) Uani 1 1 d . . . . .
H5A H 0.717597 0.100171 0.620402 0.142 Uiso 1 1 calc R U . . .
H5B H 0.697994 0.011292 0.604158 0.142 Uiso 1 1 calc R U . . .
H5C H 0.748389 0.033233 0.700500 0.142 Uiso 1 1 calc R U . . .
C1 C 0.8011(3) -0.1806(5) 1.0702(7) 0.127(4) Uani 1 1 d . . . . .
H1A H 0.801571 -0.221749 1.022923 0.191 Uiso 1 1 calc R U . . .
H1B H 0.774473 -0.191268 1.089952 0.191 Uiso 1 1 calc R U . . .
H1C H 0.832440 -0.180283 1.131729 0.191 Uiso 1 1 calc R U . . .
C41 C 0.2441(3) 0.7657(4) 0.0427(5) 0.086(2) Uani 1 1 d . . . . .
H41A H 0.228304 0.817934 0.021879 0.103 Uiso 1 1 calc R U . . .
H41B H 0.275177 0.773346 0.105214 0.103 Uiso 1 1 calc R U . . .
C40 C 0.2095(3) 0.7106(5) 0.0702(6) 0.093(2) Uani 1 1 d . . . . .
H40A H 0.178594 0.701578 0.007845 0.111 Uiso 1 1 calc R U . . .
H40B H 0.225639 0.658948 0.094233 0.111 Uiso 1 1 calc R U . . .
C39 C 0.1978(3) 0.7485(6) 0.1559(7) 0.133(3) Uani 1 1 d . . . . .
H39A H 0.182740 0.800278 0.132955 0.199 Uiso 1 1 calc R U . . .
H39B H 0.228232 0.754455 0.218993 0.199 Uiso 1 1 calc R U . . .
H39C H 0.175153 0.714348 0.169489 0.199 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'
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
C31 S1 C38 99.9(2) . . ?
C9 N1 C10 124.8(4) . . ?
C9 N1 C8 117.8(4) . . ?
C10 N1 C8 117.4(4) . . ?
C33 N2 C26 118.2(4) . . ?
C33 N2 C32 121.6(4) . . ?
C32 N2 C26 118.5(4) . . ?
C15 C16 C14 119.0(4) . . ?
C18 C16 C15 118.9(4) . . ?
C18 C16 C14 122.1(5) . . ?
C19 C17 C15 120.1(4) . . ?
C19 C17 C9 119.5(4) . . ?
C15 C17 C9 120.3(4) . . ?
C17 C19 H19 119.2 . . ?
C17 C19 C20 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C15 C11 C10 119.4(4) . . ?
C12 C11 C15 120.2(5) . . ?
C12 C11 C10 120.3(4) . . ?
C16 C15 C11 119.5(4) . . ?
C17 C15 C16 119.6(4) . . ?
C17 C15 C11 120.9(4) . . ?
C19 C20 C21 120.6(4) . . ?
C18 C20 C19 118.1(4) . . ?
C18 C20 C21 121.2(4) . . ?
O1 C9 N1 120.7(5) . . ?
O1 C9 C17 122.5(4) . . ?
N1 C9 C17 116.8(4) . . ?
C25 C26 N2 122.6(4) . . ?
C23 C26 N2 117.8(4) . . ?
C23 C26 C25 119.6(4) . . ?
C38 C33 N2 120.1(4) . . ?
C34 C33 N2 121.5(4) . . ?
C34 C33 C38 118.4(4) . . ?
C16 C18 H18 119.2 . . ?
C20 C18 C16 121.6(5) . . ?
C20 C18 H18 119.2 . . ?
C24 C21 C20 121.8(4) . . ?
C24 C21 C22 118.0(4) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C24 H24 119.4 . . ?
C25 C24 C21 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C31 C32 N2 120.1(4) . . ?
C27 C32 N2 121.7(4) . . ?
C27 C32 C31 118.2(4) . . ?
O2 C10 N1 119.7(5) . . ?
O2 C10 C11 123.0(5) . . ?
N1 C10 C11 117.3(4) . . ?
C16 C14 H14 119.8 . . ?
C13 C14 C16 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C33 C38 S1 120.3(4) . . ?
C37 C38 S1 119.4(4) . . ?
C37 C38 C33 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C32 C31 S1 120.5(3) . . ?
C30 C31 S1 119.2(4) . . ?
C30 C31 C32 120.2(4) . . ?
C26 C23 H23 119.7 . . ?
C26 C23 C22 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C32 C27 H27 119.6 . . ?
C28 C27 C32 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C7 112.5(4) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.9(5) . . ?
C36 C37 H37 119.6 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.1(5) . . ?
C29 C30 H30 119.5 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C4 104.3(5) . . ?
C4 C7 H7 107.9 . . ?
C6 C7 C8 114.8(5) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C4 113.7(5) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 C3 115.6(6) . . ?
C7 C4 H4A 108.1 . . ?
C7 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 C7 116.9(6) . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C7 C6 C5 113.7(6) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 C2 113.5(6) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C41 C41 H41A 108.7 7_565 . ?
C41 C41 H41B 108.7 7_565 . ?
C41 C41 C40 114.2(7) 7_565 . ?
H41A C41 H41B 107.6 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 C41 111.0(6) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
S1 C38 1.762(5) . ?
S1 C31 1.758(5) . ?
O1 C9 1.216(5) . ?
O2 C10 1.217(5) . ?
N1 C9 1.393(6) . ?
N1 C10 1.406(6) . ?
N1 C8 1.468(6) . ?
N2 C26 1.444(5) . ?
N2 C33 1.416(6) . ?
N2 C32 1.430(5) . ?
C16 C15 1.410(6) . ?
C16 C18 1.407(6) . ?
C16 C14 1.422(6) . ?
C17 C19 1.374(6) . ?
C17 C15 1.409(6) . ?
C17 C9 1.475(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(6) . ?
C11 C15 1.417(6) . ?
C11 C10 1.474(7) . ?
C11 C12 1.376(6) . ?
C20 C18 1.392(6) . ?
C20 C21 1.490(6) . ?
C26 C25 1.389(6) . ?
C26 C23 1.380(6) . ?
C33 C38 1.401(6) . ?
C33 C34 1.388(6) . ?
C18 H18 0.9500 . ?
C21 C24 1.395(6) . ?
C21 C22 1.399(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(6) . ?
C32 C31 1.397(6) . ?
C32 C27 1.389(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(6) . ?
C38 C37 1.378(7) . ?
C25 H25 0.9500 . ?
C31 C30 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(6) . ?
C22 H22 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.401(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(6) . ?
C29 C30 1.377(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.574(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(7) . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.372(7) . ?
C35 H35 0.9500 . ?
C7 H7 1.0000 . ?
C7 C4 1.580(9) . ?
C7 C6 1.449(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(9) . ?
C2 C1 1.496(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.453(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.511(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C41 C41 1.519(13) 7_565 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.577(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.563(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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
S1 C38 C37 C36 168.9(4) . . . . ?
S1 C31 C30 C29 -175.2(4) . . . . ?
N1 C8 C7 C4 176.8(5) . . . . ?
N1 C8 C7 C6 51.8(8) . . . . ?
N2 C26 C25 C24 174.7(4) . . . . ?
N2 C26 C23 C22 -175.0(4) . . . . ?
N2 C33 C38 S1 8.8(6) . . . . ?
N2 C33 C38 C37 -178.1(4) . . . . ?
N2 C33 C34 C35 -179.2(4) . . . . ?
N2 C32 C31 S1 -3.9(7) . . . . ?
N2 C32 C31 C30 178.8(5) . . . . ?
N2 C32 C27 C28 179.4(5) . . . . ?
C16 C14 C13 C12 -1.4(6) . . . . ?
C17 C19 C20 C18 -0.4(6) . . . . ?
C17 C19 C20 C21 177.5(4) . . . . ?
C19 C17 C15 C16 -0.9(6) . . . . ?
C19 C17 C15 C11 180.0(4) . . . . ?
C19 C17 C9 O1 3.0(6) . . . . ?
C19 C17 C9 N1 -176.8(4) . . . . ?
C19 C20 C18 C16 0.7(6) . . . . ?
C19 C20 C21 C24 -145.6(4) . . . . ?
C19 C20 C21 C22 34.1(6) . . . . ?
C15 C16 C18 C20 -1.1(6) . . . . ?
C15 C16 C14 C13 -0.4(6) . . . . ?
C15 C17 C19 C20 0.5(6) . . . . ?
C15 C17 C9 O1 -174.1(4) . . . . ?
C15 C17 C9 N1 6.0(6) . . . . ?
C15 C11 C10 O2 -174.1(4) . . . . ?
C15 C11 C10 N1 5.6(6) . . . . ?
C15 C11 C12 C13 -0.4(6) . . . . ?
C20 C21 C24 C25 -177.0(4) . . . . ?
C20 C21 C22 C23 176.9(4) . . . . ?
C9 N1 C10 O2 177.4(4) . . . . ?
C9 N1 C10 C11 -2.3(6) . . . . ?
C9 N1 C8 C7 -99.1(5) . . . . ?
C9 C17 C19 C20 -176.6(4) . . . . ?
C9 C17 C15 C16 176.3(4) . . . . ?
C9 C17 C15 C11 -2.9(6) . . . . ?
C26 N2 C33 C38 -165.6(4) . . . . ?
C26 N2 C33 C34 12.6(6) . . . . ?
C26 N2 C32 C31 162.9(4) . . . . ?
C26 N2 C32 C27 -17.0(7) . . . . ?
C26 C23 C22 C21 0.6(7) . . . . ?
C33 N2 C26 C25 -77.3(5) . . . . ?
C33 N2 C26 C23 100.1(5) . . . . ?
C33 N2 C32 C31 -32.1(7) . . . . ?
C33 N2 C32 C27 148.1(5) . . . . ?
C33 C38 C37 C36 -4.3(7) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C18 C16 C15 C17 1.1(6) . . . . ?
C18 C16 C15 C11 -179.7(4) . . . . ?
C18 C16 C14 C13 -178.8(4) . . . . ?
C18 C20 C21 C24 32.3(6) . . . . ?
C18 C20 C21 C22 -148.0(4) . . . . ?
C21 C20 C18 C16 -177.2(4) . . . . ?
C21 C24 C25 C26 -0.2(7) . . . . ?
C24 C21 C22 C23 -3.4(6) . . . . ?
C32 N2 C26 C25 88.3(6) . . . . ?
C32 N2 C26 C23 -94.3(5) . . . . ?
C32 N2 C33 C38 29.3(6) . . . . ?
C32 N2 C33 C34 -152.5(4) . . . . ?
C32 C31 C30 C29 2.1(8) . . . . ?
C32 C27 C28 C29 1.5(8) . . . . ?
C10 N1 C9 O1 176.8(4) . . . . ?
C10 N1 C9 C17 -3.4(6) . . . . ?
C10 N1 C8 C7 84.3(5) . . . . ?
C10 C11 C15 C16 177.8(4) . . . . ?
C10 C11 C15 C17 -3.0(6) . . . . ?
C10 C11 C12 C13 -179.7(4) . . . . ?
C14 C16 C15 C17 -177.4(4) . . . . ?
C14 C16 C15 C11 1.8(6) . . . . ?
C14 C16 C18 C20 177.4(4) . . . . ?
C14 C13 C12 C11 1.9(6) . . . . ?
C38 S1 C31 C32 32.1(5) . . . . ?
C38 S1 C31 C30 -150.6(4) . . . . ?
C38 C33 C34 C35 -0.9(7) . . . . ?
C38 C37 C36 C35 2.1(8) . . . . ?
C25 C26 C23 C22 2.5(7) . . . . ?
C31 S1 C38 C33 -34.6(4) . . . . ?
C31 S1 C38 C37 152.1(4) . . . . ?
C31 C32 C27 C28 -0.5(8) . . . . ?
C23 C26 C25 C24 -2.7(7) . . . . ?
C22 C21 C24 C25 3.2(7) . . . . ?
C34 C33 C38 S1 -169.5(3) . . . . ?
C34 C33 C38 C37 3.7(7) . . . . ?
C27 C32 C31 S1 176.0(4) . . . . ?
C27 C32 C31 C30 -1.3(8) . . . . ?
C8 N1 C9 O1 0.4(6) . . . . ?
C8 N1 C9 C17 -179.8(3) . . . . ?
C8 N1 C10 O2 -6.2(6) . . . . ?
C8 N1 C10 C11 174.1(4) . . . . ?
C8 C7 C4 C3 72.1(8) . . . . ?
C8 C7 C6 C5 -171.4(6) . . . . ?
C37 C36 C35 C34 0.7(8) . . . . ?
C12 C11 C15 C16 -1.4(6) . . . . ?
C12 C11 C15 C17 177.7(4) . . . . ?
C12 C11 C10 O2 5.1(7) . . . . ?
C12 C11 C10 N1 -175.2(4) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C30 C29 C28 C27 -0.7(8) . . . . ?
C7 C4 C3 C2 -171.6(6) . . . . ?
C4 C7 C6 C5 68.6(9) . . . . ?
C6 C7 C4 C3 -162.1(6) . . . . ?
C1 C2 C3 C4 -179.9(7) . . . . ?
C41 C41 C40 C39 -178.1(8) 7_565 . . . ?
