#------------------------------------------------------------------------------
#$Date: 2019-11-22 00:24:07 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/62/4516237.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_4516237
loop_
_publ_author_name
'Dos Santos, Paloma Lays'
'Chen, Dongyang'
'Rajamalli, Pachaiyappan'
'Matulaitis, Tomas'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Jacquemin, Denis'
'Zysman-Colman, Eli'
'Samuel, Ifor D. W.'
_publ_section_title
;
 The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to
 Improve the Performance of Thermally Activated Delayed Fluorescence
 Organic Light Emitting Diodes.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b16952
_journal_year                    2019
_chemical_formula_moiety         'C50 H54 N4 O2 S, C7 H8'
_chemical_formula_sum            'C57 H62 N4 O2 S'
_chemical_formula_weight         867.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-13
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.7041(2)
_cell_length_b                   36.1378(7)
_cell_length_c                   11.9160(2)
_cell_measurement_reflns_used    8351
_cell_measurement_temperature    125
_cell_measurement_theta_max      74.05
_cell_measurement_theta_min      3.90
_cell_volume                     4609.38(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            51083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.548
_diffrn_reflns_theta_min         3.906
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0904P)²+2.2940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3503
_reflns_number_total             4792
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            am9b16952_si_002.cif
_cod_data_source_block           pDTCz-3DPyS
_cod_database_code               4516237
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,1/2-Z
3 -X,1/2+Y,-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,-1/2+Z
7 +X,-1/2-Y,+Z
8 -1/2+X,+Y,-1/2-Z
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 0.59463(8) 0.750000 0.63586(8) 0.0316(2) Uani 1 2 d S T P . .
O1 O 0.5955(3) 0.750000 0.5156(2) 0.0412(7) Uani 1 2 d S T P . .
O2 O 0.4781(2) 0.750000 0.6960(2) 0.0406(7) Uani 1 2 d S T P . .
N1 N 0.86439(19) 0.67388(5) 0.64857(16) 0.0273(4) Uani 1 1 d . . . . .
N7 N 0.94437(18) 0.63665(5) 0.79071(16) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.7813(2) 0.69910(6) 0.6143(2) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.788547 0.708617 0.540301 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6852(2) 0.71204(6) 0.6816(2) 0.0278(5) Uani 1 1 d . . . . .
C4 C 0.6668(2) 0.69634(7) 0.7861(2) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.598744 0.703803 0.832095 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7496(2) 0.66958(6) 0.8221(2) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.738545 0.657562 0.892291 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8501(2) 0.66066(6) 0.75246(19) 0.0241(5) Uani 1 1 d . . . . .
C8 C 1.0107(2) 0.61054(6) 0.7264(2) 0.0256(5) Uani 1 1 d . . . . .
C9 C 0.9976(2) 0.60036(7) 0.6144(2) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.936219 0.611473 0.567702 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0774(2) 0.57338(7) 0.5738(2) 0.0315(5) Uani 1 1 d . . . . .
H10 H 1.068722 0.565937 0.497750 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1710(2) 0.55632(6) 0.6391(2) 0.0291(5) Uani 1 1 d . . . . .
C12 C 1.1814(2) 0.56698(6) 0.7502(2) 0.0283(5) Uani 1 1 d . . . . .
H12 H 1.242952 0.555893 0.796699 0.034 Uiso 1 1 calc R U . . .
C13 C 1.1017(2) 0.59402(6) 0.79453(19) 0.0255(5) Uani 1 1 d . . . . .
C14 C 1.0941(2) 0.61122(6) 0.90356(19) 0.0249(5) Uani 1 1 d . . . . .
C15 C 1.1660(2) 0.60771(7) 1.0011(2) 0.0282(5) Uani 1 1 d . . . . .
H15 H 1.227976 0.588962 1.005635 0.034 Uiso 1 1 calc R U . . .
C16 C 1.1474(2) 0.63138(7) 1.0910(2) 0.0309(5) Uani 1 1 d . . . . .
C17 C 1.0526(2) 0.65830(7) 1.0811(2) 0.0306(5) Uani 1 1 d . . . . .
H17 H 1.040408 0.675014 1.141666 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9764(2) 0.66163(7) 0.98799(19) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.911913 0.679670 0.985039 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9975(2) 0.63758(6) 0.89862(19) 0.0243(5) Uani 1 1 d . . . . .
C20 C 1.2571(2) 0.52753(7) 0.5858(2) 0.0356(6) Uani 1 1 d . . . . .
C21 C 1.3319(3) 0.54567(9) 0.4905(3) 0.0545(8) Uani 1 1 d . . . . .
H21A H 1.382955 0.565806 0.521060 0.065 Uiso 1 1 calc R U . . .
H21B H 1.274159 0.555618 0.434280 0.065 Uiso 1 1 calc R U . . .
H21C H 1.386277 0.527171 0.455494 0.065 Uiso 1 1 calc R U . . .
C22 C 1.3485(3) 0.51064(9) 0.6705(3) 0.0490(8) Uani 1 1 d . . . . .
H22A H 1.301546 0.498823 0.731328 0.059 Uiso 1 1 calc R U . . .
H22B H 1.401807 0.530165 0.701492 0.059 Uiso 1 1 calc R U . . .
H22C H 1.400552 0.492120 0.632770 0.059 Uiso 1 1 calc R U . . .
C23 C 1.1785(3) 0.49600(8) 0.5364(3) 0.0449(7) Uani 1 1 d . . . . .
H23A H 1.121675 0.505965 0.479384 0.054 Uiso 1 1 calc R U . . .
H23B H 1.129733 0.484279 0.596256 0.054 Uiso 1 1 calc R U . . .
H23C H 1.233737 0.477609 0.501921 0.054 Uiso 1 1 calc R U . . .
C24 C 1.2335(3) 0.63157(8) 1.1935(2) 0.0391(6) Uani 1 1 d . . . . .
C25 C 1.3185(3) 0.59828(10) 1.1988(2) 0.0488(8) Uani 1 1 d . . . . .
H25A H 1.268004 0.575669 1.201317 0.059 Uiso 1 1 calc R U . . .
H25B H 1.370492 0.599757 1.266312 0.059 Uiso 1 1 calc R U . . .
H25C H 1.372112 0.597805 1.132149 0.059 Uiso 1 1 calc R U . . .
C26 C 1.3179(3) 0.66603(11) 1.1834(3) 0.0599(9) Uani 1 1 d . . . . .
H26A H 1.368801 0.664121 1.115263 0.072 Uiso 1 1 calc R U . . .
H26B H 1.372751 0.667536 1.249117 0.072 Uiso 1 1 calc R U . . .
H26C H 1.265897 0.688299 1.179415 0.072 Uiso 1 1 calc R U . . .
C27 C 1.1600(3) 0.63433(12) 1.3024(2) 0.0584(9) Uani 1 1 d . . . . .
H27A H 1.217951 0.634607 1.365998 0.070 Uiso 1 1 calc R U . . .
H27B H 1.103946 0.612998 1.308951 0.070 Uiso 1 1 calc R U . . .
H27C H 1.110661 0.657183 1.302275 0.070 Uiso 1 1 calc R U . . .
C31 C 0.7279(12) 0.750000 0.1527(10) 0.096(4) Uani 0.548(11) 2 d DS TU P A 1
C32 C 0.6703(17) 0.750000 0.0503(12) 0.102(4) Uani 0.548(11) 2 d DS TU P A 1
H32 H 0.722378 0.750000 -0.014238 0.122 Uiso 0.548(11) 2 calc R U P A 1
C33 C 0.5388(15) 0.750000 0.0323(11) 0.098(4) Uani 0.548(11) 2 d DS TU P A 1
H33 H 0.506813 0.750000 -0.042096 0.117 Uiso 0.548(11) 2 calc R U P A 1
C34 C 0.4592(17) 0.750000 0.1205(9) 0.101(4) Uani 0.548(11) 2 d DS TU P A 1
H34 H 0.371416 0.750000 0.108812 0.121 Uiso 0.548(11) 2 calc R U P A 1
C35 C 0.5107(17) 0.750000 0.2344(10) 0.096(4) Uani 0.548(11) 2 d DS TU P A 1
H35 H 0.457088 0.750000 0.297978 0.115 Uiso 0.548(11) 2 calc R U P A 1
C36 C 0.641(2) 0.750000 0.2476(19) 0.191(9) Uani 0.548(11) 2 d DS TU P A 1
H36 H 0.674283 0.750000 0.321439 0.230 Uiso 0.548(11) 2 calc R U P A 1
C37 C 0.8713(11) 0.750000 0.1692(11) 0.083(4) Uani 0.548(11) 2 d DS TU P A 1
H37A H 0.890629 0.750000 0.249579 0.124 Uiso 0.548(11) 2 calc R U P A 1
H37B H 0.907098 0.727858 0.134215 0.124 Uiso 0.274(6) 1 calc R U P A 1
H37C H 0.907098 0.772142 0.134215 0.124 Uiso 0.274(6) 1 calc R U P A 1
C31A C 0.569(2) 0.750000 0.152(3) 0.227(13) Uani 0.452(11) 2 d DS TU P A 2
C32A C 0.614(3) 0.750000 0.045(2) 0.228(13) Uani 0.452(11) 2 d DS TU P A 2
H32A H 0.556143 0.750000 -0.015958 0.274 Uiso 0.452(11) 2 calc R U P A 2
C33A C 0.742(3) 0.750000 0.0206(17) 0.180(10) Uani 0.452(11) 2 d DS TU P A 2
H33A H 0.770495 0.750000 -0.054956 0.216 Uiso 0.452(11) 2 calc R U P A 2
C34A C 0.827(2) 0.750000 0.1069(16) 0.134(7) Uani 0.452(11) 2 d DS TU P A 2
H34A H 0.913777 0.750000 0.092279 0.161 Uiso 0.452(11) 2 calc R U P A 2
C35A C 0.782(2) 0.750000 0.2178(15) 0.194(11) Uani 0.452(11) 2 d DS TU P A 2
H35A H 0.839849 0.750000 0.277901 0.232 Uiso 0.452(11) 2 calc R U P A 2
C36A C 0.653(2) 0.750000 0.2427(18) 0.118(6) Uani 0.452(11) 2 d DS TU P A 2
H36A H 0.624390 0.750000 0.318082 0.141 Uiso 0.452(11) 2 calc R U P A 2
C37A C 0.429(2) 0.750000 0.172(4) 0.278(16) Uani 0.452(11) 2 d DS TU P A 2
H37D H 0.412485 0.750000 0.253033 0.417 Uiso 0.452(11) 2 calc R U P A 2
H37E H 0.392013 0.772142 0.138188 0.417 Uiso 0.226(6) 1 calc R U P A 2
H37F H 0.392012 0.727858 0.138188 0.417 Uiso 0.226(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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
O1 S1 O2 120.23(17) . .
O1 S1 C3 107.77(11) . .
O2 S1 C3 108.80(11) . .
O1 S1 C3 107.77(11) . 7_575
O2 S1 C3 108.80(11) . 7_575
C3 S1 C3 101.94(15) . 7_575
C6 N1 C2 116.8(2) . .
C19 N7 C6 124.86(19) . .
C19 N7 C8 108.06(18) . .
C6 N7 C8 126.78(19) . .
N1 C2 C3 123.2(2) . .
N1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C4 C3 C2 119.3(2) . .
C4 C3 S1 121.21(19) . .
C2 C3 S1 119.42(19) . .
C5 C4 C3 118.4(2) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 C6 118.2(2) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
N1 C6 C5 123.8(2) . .
N1 C6 N7 116.0(2) . .
C5 C6 N7 120.2(2) . .
C9 C8 C13 120.9(2) . .
C9 C8 N7 130.4(2) . .
C13 C8 N7 108.7(2) . .
C10 C9 C8 117.3(2) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C9 C10 C11 123.6(2) . .
C9 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C12 C11 C10 117.6(2) . .
C12 C11 C20 122.6(2) . .
C10 C11 C20 119.8(2) . .
C11 C12 C13 120.4(2) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C8 120.1(2) . .
C12 C13 C14 132.4(2) . .
C8 C13 C14 107.4(2) . .
C15 C14 C19 120.0(2) . .
C15 C14 C13 132.7(2) . .
C19 C14 C13 107.2(2) . .
C16 C15 C14 120.5(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 117.7(2) . .
C15 C16 C24 122.3(2) . .
C17 C16 C24 119.8(2) . .
C18 C17 C16 123.5(2) . .
C18 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C17 C18 C19 117.6(2) . .
C17 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
C18 C19 N7 130.4(2) . .
C18 C19 C14 120.6(2) . .
N7 C19 C14 108.61(19) . .
C11 C20 C22 112.5(2) . .
C11 C20 C23 109.5(2) . .
C22 C20 C23 107.9(2) . .
C11 C20 C21 109.3(2) . .
C22 C20 C21 108.9(2) . .
C23 C20 C21 108.6(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C27 109.2(2) . .
C25 C24 C16 113.1(2) . .
C27 C24 C16 111.7(2) . .
C25 C24 C26 107.0(3) . .
C27 C24 C26 108.5(3) . .
C16 C24 C26 107.1(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C32 C31 C36 113.7(16) . .
C32 C31 C37 124.1(13) . .
C36 C31 C37 122.1(14) . .
C31 C32 C33 125.5(16) . .
C31 C32 H32 117.2 . .
C33 C32 H32 117.2 . .
C34 C33 C32 120.3(16) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 118.9(16) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C33 C34 H37E 124(2) . 7_575
C35 C34 H37E 94(2) . 7_575
H34 C34 H37E 51.6 . 7_575
C33 C34 H37F 124(2) . 7_575
C35 C34 H37F 94(2) . 7_575
H34 C34 H37F 51.6 . 7_575
H37E C34 H37F 93.8 7_575 7_575
C36 C35 C34 118.5(17) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C35 C36 C31 123(2) . .
C35 C36 H36 118.5 . .
C31 C36 H36 118.5 . .
C31 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C31 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C31 C37 H35 164.2(16) . 2_565
H37A C37 H35 54.7 . 2_565
H37B C37 H35 78.9 . 2_565
H37C C37 H35 78.9 . 2_565
C32A C31A C36A 119.7(14) . .
C32A C31A C37A 120(3) . .
C36A C31A C37A 121(3) . .
C31A C32A C33A 122.2(15) . .
C31A C32A H32A 118.9 . .
C33A C32A H32A 118.9 . .
C34A C33A C32A 119.5(14) . .
C34A C33A H33A 120.2 . .
C32A C33A H33A 120.2 . .
C33A C34A C35A 118.7(14) . .
C33A C34A H34A 120.6 . .
C35A C34A H34A 120.6 . .
H37B C34A H37C 81.9 7_575 7_575
C36A C35A C34A 122.2(14) . .
C36A C35A H35A 118.9 . .
C34A C35A H35A 118.9 . .
C35A C36A C31A 117.6(13) . .
C35A C36A H36A 121.2 . .
C31A C36A H36A 121.2 . .
C31A C37A H37D 109.5 . .
C31A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C31A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.433(3) .
S1 O2 1.438(3) .
S1 C3 1.766(2) .
S1 C3 1.766(2) 7_575
N1 C6 1.336(3) .
N1 C2 1.337(3) .
N7 C19 1.406(3) .
N7 C6 1.407(3) .
N7 C8 1.408(3) .
C2 C3 1.385(4) .
C2 H2 0.9500 .
C3 C4 1.383(3) .
C4 C5 1.380(3) .
C4 H4 0.9500 .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C8 C9 1.391(3) .
C8 C13 1.401(3) .
C9 C10 1.384(3) .
C9 H9 0.9500 .
C10 C11 1.410(3) .
C10 H10 0.9500 .
C11 C12 1.383(3) .
C11 C20 1.528(3) .
C12 C13 1.401(3) .
C12 H12 0.9500 .
C13 C14 1.442(3) .
C14 C15 1.399(3) .
C14 C19 1.407(3) .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 C17 1.411(4) .
C16 C24 1.530(3) .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.393(3) .
C18 H18 0.9500 .
C20 C22 1.532(4) .
C20 C23 1.534(4) .
C20 C21 1.536(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.510(4) .
C24 C27 1.520(4) .
C24 C26 1.544(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C31 C32 1.366(14) .
C31 C36 1.465(17) .
C31 C37 1.548(9) .
C32 C33 1.424(16) .
C32 H32 0.9500 .
C33 C34 1.354(14) .
C33 H33 0.9500 .
C34 C35 1.465(15) .
C34 H34 0.9500 .
C34 H37E 1.096(19) 7_575
C34 H37F 1.096(19) 7_575
C35 C36 1.403(18) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C31A C32A 1.366(16) .
C31A C36A 1.407(17) .
C31A C37A 1.520(10) .
C32A C33A 1.404(16) .
C32A H32A 0.9500 .
C33A C34A 1.368(16) .
C33A H33A 0.9500 .
C34A C35A 1.406(15) .
C34A H34A 0.9500 .
C35A C36A 1.404(16) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 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
C6 N1 C2 C3 1.1(3) .
N1 C2 C3 C4 -5.3(4) .
N1 C2 C3 S1 170.93(18) .
O1 S1 C3 C4 -155.9(2) .
O2 S1 C3 C4 -24.0(2) .
C3 S1 C3 C4 90.8(2) 7_575
O1 S1 C3 C2 27.9(2) .
O2 S1 C3 C2 159.8(2) .
C3 S1 C3 C2 -85.4(2) 7_575
C2 C3 C4 C5 3.4(3) .
S1 C3 C4 C5 -172.73(18) .
C3 C4 C5 C6 2.1(3) .
C2 N1 C6 C5 5.0(3) .
C2 N1 C6 N7 -174.59(19) .
C4 C5 C6 N1 -6.6(3) .
C4 C5 C6 N7 172.9(2) .
C19 N7 C6 N1 137.3(2) .
C8 N7 C6 N1 -35.6(3) .
C19 N7 C6 C5 -42.3(3) .
C8 N7 C6 C5 144.8(2) .
C19 N7 C8 C9 -177.6(2) .
C6 N7 C8 C9 -3.8(4) .
C19 N7 C8 C13 2.4(2) .
C6 N7 C8 C13 176.3(2) .
C13 C8 C9 C10 0.1(3) .
N7 C8 C9 C10 -179.9(2) .
C8 C9 C10 C11 -0.8(4) .
C9 C10 C11 C12 1.0(4) .
C9 C10 C11 C20 -178.3(2) .
C10 C11 C12 C13 -0.5(3) .
C20 C11 C12 C13 178.8(2) .
C11 C12 C13 C8 -0.1(3) .
C11 C12 C13 C14 -177.3(2) .
C9 C8 C13 C12 0.4(3) .
N7 C8 C13 C12 -179.68(19) .
C9 C8 C13 C14 178.2(2) .
N7 C8 C13 C14 -1.8(3) .
C12 C13 C14 C15 2.4(4) .
C8 C13 C14 C15 -175.1(2) .
C12 C13 C14 C19 178.0(2) .
C8 C13 C14 C19 0.6(3) .
C19 C14 C15 C16 -3.5(3) .
C13 C14 C15 C16 171.6(2) .
C14 C15 C16 C17 1.3(4) .
C14 C15 C16 C24 -172.7(2) .
C15 C16 C17 C18 1.4(4) .
C24 C16 C17 C18 175.5(2) .
C16 C17 C18 C19 -1.7(4) .
C17 C18 C19 N7 -173.2(2) .
C17 C18 C19 C14 -0.7(3) .
C6 N7 C19 C18 -2.9(4) .
C8 N7 C19 C18 171.1(2) .
C6 N7 C19 C14 -176.1(2) .
C8 N7 C19 C14 -2.1(2) .
C15 C14 C19 C18 3.2(3) .
C13 C14 C19 C18 -173.1(2) .
C15 C14 C19 N7 177.2(2) .
C13 C14 C19 N7 0.9(2) .
C12 C11 C20 C22 3.5(3) .
C10 C11 C20 C22 -177.2(2) .
C12 C11 C20 C23 123.5(3) .
C10 C11 C20 C23 -57.2(3) .
C12 C11 C20 C21 -117.6(3) .
C10 C11 C20 C21 61.7(3) .
C15 C16 C24 C25 -13.6(4) .
C17 C16 C24 C25 172.6(2) .
C15 C16 C24 C27 -137.3(3) .
C17 C16 C24 C27 48.9(4) .
C15 C16 C24 C26 104.1(3) .
C17 C16 C24 C26 -69.8(3) .
C36 C31 C32 C33 0.000(2) .
C37 C31 C32 C33 180.000(1) .
C31 C32 C33 C34 0.000(2) .
C32 C33 C34 C35 0.0 .
C33 C34 C35 C36 0.000(2) .
C34 C35 C36 C31 0.000(2) .
C32 C31 C36 C35 0.000(2) .
C37 C31 C36 C35 180.000(1) .
C36A C31A C32A C33A 0.000(3) .
C37A C31A C32A C33A 180.000(1) .
C31A C32A C33A C34A 0.000(4) .
C32A C33A C34A C35A 0.0 .
C33A C34A C35A C36A 0.000(2) .
C34A C35A C36A C31A 0.000(2) .
C32A C31A C36A C35A 0.000(2) .
C37A C31A C36A C35A 180.000(2) .
