#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:07:17 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571937.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_1571937
loop_
_publ_author_name
'Chen, Yuzhong'
'Wu, Zeng'
'Chen, Zekun'
'Zhang, Shuixin'
'Li, Wenhao'
'Zhao, Yan'
'Wang, Yang'
'Liu, Yunqi'
_publ_section_title
;
 Molecular "backbone surgery" of electron-deficient heteroarenes based on
 dithienopyrrolobenzothiadiazole: conformation-dependent crystal
 structures and charge transport properties.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              11761
_journal_page_last               11774
_journal_paper_doi               10.1039/d4sc02794a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C75 H76 F4 N8 O4 S4'
_chemical_formula_weight         1357.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.449(5)
_cell_angle_beta                 104.665(4)
_cell_angle_gamma                107.099(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8827(7)
_cell_length_b                   16.3666(9)
_cell_length_c                   18.0937(11)
_cell_measurement_reflns_used    5994
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      59.0375
_cell_measurement_theta_min      2.676
_cell_volume                     3585.7(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33510
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        61.330
_diffrn_reflns_theta_max         61.330
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     1049
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             10965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02794a2.cif
_cod_data_source_block           cu_20230404_fd_btpos_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1571936--1571938.cif.'
_cod_database_code               1571937
_shelx_shelxl_version_number     2019/2
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.7162(5) 0.8893(4) 0.6682(4) 0.0545(15) Uani 1 1 d . U . . .
N2 N 0.5658(5) 0.8022(4) 0.7055(4) 0.0571(15) Uani 1 1 d . U . . .
C1 C 0.6231(3) 0.8360(3) 0.6031(2) 0.0469(15) Uani 1 1 d G U . . .
C2 C 0.5425(4) 0.7840(3) 0.6242(2) 0.0507(16) Uani 1 1 d G U . . .
C3 C 0.4478(3) 0.7207(3) 0.5642(3) 0.0476(15) Uani 1 1 d G U . . .
C4 C 0.4338(3) 0.7094(3) 0.4832(2) 0.0491(16) Uani 1 1 d G U . . .
C5 C 0.5144(4) 0.7614(3) 0.4620(2) 0.0504(16) Uani 1 1 d G U . . .
C6 C 0.6091(3) 0.8247(3) 0.5220(3) 0.0475(15) Uani 1 1 d G U . . .
N3 N -0.1367(6) 0.2836(5) 0.6271(5) 0.0685(19) Uani 1 1 d . U . . .
N4 N -0.4191(6) 0.0604(5) 0.4646(5) 0.083(2) Uani 1 1 d . U . . .
N5 N 1.1027(7) 1.2000(6) 0.2313(6) 0.099(3) Uani 1 1 d . U . . .
N6 N 0.8172(8) 0.9793(7) 0.1820(6) 0.109(3) Uani 1 1 d . U . . .
N7 N 0.5239(5) 0.7686(4) 0.3848(4) 0.0511(14) Uani 1 1 d . U . . .
N8 N 0.3319(4) 0.6339(4) 0.4363(4) 0.0478(13) Uani 1 1 d . U . . .
O1 O -0.0821(4) 0.3099(4) 0.3007(3) 0.0731(16) Uani 1 1 d . U . . .
O2 O 0.9770(4) 1.1039(4) 0.5612(4) 0.0673(15) Uani 1 1 d . U . . .
O3 O 0.0951(4) 0.4441(3) 0.6303(3) 0.0578(13) Uani 1 1 d . U . . .
O4 O 0.6467(4) 0.8639(4) 0.2793(3) 0.0643(14) Uani 1 1 d . U . . .
C7 C 0.3570(6) 0.6572(5) 0.5690(5) 0.0499(16) Uani 1 1 d . U . . .
C8 C 0.2887(6) 0.6048(5) 0.4918(5) 0.0503(16) Uani 1 1 d . U . . .
C9 C 0.1974(5) 0.5346(5) 0.4887(5) 0.0495(16) Uani 1 1 d . U . . .
C10 C 0.2021(5) 0.5373(5) 0.5670(5) 0.0502(16) Uani 1 1 d . U . . .
C11 C 0.1162(6) 0.4656(5) 0.5668(5) 0.0546(16) Uani 1 1 d . U . . .
C12 C 0.0455(6) 0.4109(5) 0.4883(5) 0.0524(16) Uani 1 1 d . U . . .
C13 C -0.0464(6) 0.3374(5) 0.4781(5) 0.0528(17) Uani 1 1 d . U . . .
H13 H -0.052675 0.331582 0.527879 0.063 Uiso 1 1 calc R U . . .
C14 C -0.1302(6) 0.2715(5) 0.4104(5) 0.0543(17) Uani 1 1 d . U . . .
C15 C -0.2220(6) 0.2000(5) 0.4120(5) 0.0528(16) Uani 1 1 d . U . . .
C16 C -0.2885(6) 0.1459(5) 0.3269(5) 0.0590(18) Uani 1 1 d . U . . .
C17 C -0.2414(6) 0.1820(5) 0.2763(5) 0.0639(19) Uani 1 1 d . U . . .
C18 C -0.1423(6) 0.2612(5) 0.3272(5) 0.0603(18) Uani 1 1 d . U . . .
C19 C -0.2866(7) 0.1470(6) 0.1928(6) 0.082(2) Uani 1 1 d . U . . .
H19 H -0.253985 0.171907 0.158675 0.098 Uiso 1 1 calc R U . . .
C20 C -0.3830(8) 0.0731(7) 0.1623(6) 0.089(3) Uani 1 1 d . U . . .
C21 C -0.4300(7) 0.0375(6) 0.2111(6) 0.082(2) Uani 1 1 d . U . . .
C22 C -0.3854(6) 0.0711(5) 0.2922(6) 0.070(2) Uani 1 1 d . U . . .
H22 H -0.418914 0.044554 0.325146 0.084 Uiso 1 1 calc R U . . .
C23 C -0.2458(6) 0.1858(5) 0.4786(5) 0.0568(17) Uani 1 1 d . U . . .
C24 C -0.1828(6) 0.2401(6) 0.5605(6) 0.0570(19) Uani 1 1 d . U . . .
C25 C -0.3414(7) 0.1160(6) 0.4697(6) 0.066(2) Uani 1 1 d . U . . .
C26 C 0.6744(5) 0.8728(4) 0.4858(5) 0.0479(15) Uani 1 1 d . U . . .
C27 C 0.6225(6) 0.8379(5) 0.4028(5) 0.0502(16) Uani 1 1 d . U . . .
C28 C 0.6802(6) 0.8824(5) 0.3614(5) 0.0536(16) Uani 1 1 d . U . . .
C29 C 0.7768(6) 0.9525(5) 0.4140(5) 0.0524(16) Uani 1 1 d . U . . .
C30 C 0.8454(6) 1.0065(5) 0.3826(5) 0.0553(17) Uani 1 1 d . U . . .
H30 H 0.818968 0.989132 0.325226 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9425(6) 1.0789(5) 0.4186(5) 0.0567(17) Uani 1 1 d . U . . .
C32 C 1.0006(6) 1.1244(5) 0.5060(6) 0.0563(17) Uani 1 1 d . U . . .
C33 C 1.0963(6) 1.2003(5) 0.5151(6) 0.0578(17) Uani 1 1 d . U . . .
C34 C 1.0994(6) 1.2015(5) 0.4388(6) 0.0628(18) Uani 1 1 d . U . . .
C35 C 1.1856(6) 1.2690(6) 0.4335(6) 0.067(2) Uani 1 1 d . U . . .
H35 H 1.190349 1.272434 0.382784 0.081 Uiso 1 1 calc R U . . .
C36 C 1.2613(7) 1.3285(6) 0.5044(7) 0.074(2) Uani 1 1 d . U . . .
C37 C 1.2577(7) 1.3273(6) 0.5795(7) 0.074(2) Uani 1 1 d . U . . .
C38 C 1.1742(6) 1.2615(5) 0.5872(6) 0.068(2) Uani 1 1 d . U . . .
H38 H 1.170885 1.258918 0.638460 0.081 Uiso 1 1 calc R U . . .
C39 C 1.0039(6) 1.1262(5) 0.3748(6) 0.0637(18) Uani 1 1 d . U . . .
C40 C 0.9832(7) 1.1080(6) 0.2953(6) 0.072(2) Uani 1 1 d . U . . .
C41 C 1.0503(8) 1.1604(7) 0.2612(6) 0.080(2) Uani 1 1 d . U . . .
C42 C 0.8899(9) 1.0355(8) 0.2333(7) 0.085(3) Uani 1 1 d . U . . .
F1 F -0.4316(5) 0.0350(5) 0.0805(4) 0.125(2) Uani 1 1 d . U . . .
F2 F -0.5238(4) -0.0351(4) 0.1744(4) 0.1063(19) Uani 1 1 d . U . . .
F3 F 1.3376(4) 1.3900(3) 0.6479(4) 0.0898(16) Uani 1 1 d . U . . .
F4 F 1.3474(4) 1.3953(3) 0.5037(4) 0.0985(18) Uani 1 1 d . U . . .
S1 S 0.68950(16) 0.87572(14) 0.74821(13) 0.0629(6) Uani 1 1 d . U . . .
S2 S 0.31542(15) 0.62524(13) 0.64389(12) 0.0548(5) Uani 1 1 d . U . . .
S3 S 0.08912(14) 0.44832(12) 0.41476(12) 0.0531(5) Uani 1 1 d . U . . .
S4 S 0.79510(14) 0.96206(12) 0.51646(12) 0.0517(5) Uani 1 1 d . U . . .
C1A C 0.1599(6) 0.5035(5) 0.7108(5) 0.0656(19) Uani 1 1 d D U . . .
H1AA H 0.160175 0.565316 0.717086 0.079 Uiso 1 1 calc R U . . .
H1AB H 0.234735 0.506582 0.722717 0.079 Uiso 1 1 calc R U . . .
C2A C 0.1119(7) 0.4659(5) 0.7676(5) 0.071(2) Uani 1 1 d D U . . .
H2AA H 0.037375 0.463774 0.754445 0.086 Uiso 1 1 calc R U . . .
H2AB H 0.153221 0.508079 0.823572 0.086 Uiso 1 1 calc R U . . .
C3A C 0.1102(7) 0.3723(5) 0.7649(5) 0.072(2) Uani 1 1 d D U . . .
H3AA H 0.071855 0.330601 0.708430 0.087 Uiso 1 1 calc R U . . .
H3AB H 0.184981 0.374971 0.780751 0.087 Uiso 1 1 calc R U . . .
C4A C 0.0574(8) 0.3338(5) 0.8189(6) 0.085(2) Uani 1 1 d D U . . .
H4AA H -0.013017 0.340231 0.808823 0.102 Uiso 1 1 calc R U . . .
H4AB H 0.102181 0.370749 0.875957 0.102 Uiso 1 1 calc R U . . .
C5A C 0.0397(9) 0.2354(5) 0.8089(6) 0.095(2) Uani 1 1 d D U . . .
H5AA H -0.007632 0.197808 0.752606 0.114 Uiso 1 1 calc R U . . .
H5AB H 0.109592 0.228171 0.817257 0.114 Uiso 1 1 calc R U . . .
C6A C -0.0096(10) 0.2004(5) 0.8662(7) 0.114(3) Uani 1 1 d D U . . .
H6AA H 0.038686 0.237698 0.922372 0.137 Uiso 1 1 calc R U . . .
H6AB H -0.078374 0.209557 0.858712 0.137 Uiso 1 1 calc R U . . .
C7A C -0.0311(11) 0.1023(6) 0.8575(7) 0.146(4) Uani 1 1 d D U . . .
H7AA H 0.035187 0.090971 0.857990 0.176 Uiso 1 1 calc R U . . .
H7AB H -0.087082 0.064327 0.804134 0.176 Uiso 1 1 calc R U . . .
C8A C -0.0672(11) 0.0724(9) 0.9224(8) 0.186(5) Uani 1 1 d D U . . .
H8AA H -0.076746 0.007848 0.911924 0.224 Uiso 1 1 calc R U . . .
H8AB H -0.008870 0.107585 0.975288 0.224 Uiso 1 1 calc R U . . .
C9A C -0.1682(11) 0.0821(10) 0.9295(9) 0.207(6) Uani 1 1 d D U . . .
H9AA H -0.226444 0.047146 0.876548 0.249 Uiso 1 1 calc R U . . .
H9AB H -0.158522 0.146654 0.940279 0.249 Uiso 1 1 calc R U . . .
C10A C -0.2049(14) 0.0518(9) 0.9939(8) 0.229(6) Uani 1 1 d D U . . .
H10A H -0.140358 0.066040 1.040922 0.275 Uiso 1 1 calc R U . . .
H10B H -0.245353 0.088286 1.012097 0.275 Uiso 1 1 calc R U . . .
C11A C -0.2733(19) -0.0460(10) 0.9699(11) 0.265(10) Uani 1 1 d D U . . .
H11A H -0.333318 -0.063219 0.919623 0.397 Uiso 1 1 calc R U . . .
H11B H -0.301312 -0.056271 1.012918 0.397 Uiso 1 1 calc R U . . .
H11C H -0.230198 -0.082872 0.961450 0.397 Uiso 1 1 calc R U . . .
C1B C 0.6770(8) 0.7931(8) 0.2373(5) 0.096(3) Uani 1 1 d D U . . .
H1BA H 0.648378 0.737371 0.250376 0.115 Uiso 1 1 calc R U . . .
H1BB H 0.756225 0.813180 0.255516 0.115 Uiso 1 1 calc R U . . .
C2B C 0.6328(10) 0.7736(11) 0.1480(5) 0.151(4) Uani 1 1 d D U . . .
H2BA H 0.679231 0.823594 0.135763 0.181 Uiso 1 1 calc R U . . .
H2BB H 0.642763 0.717999 0.121650 0.181 Uiso 1 1 calc R U . . .
C3B C 0.5205(11) 0.7611(14) 0.1065(7) 0.215(6) Uani 1 1 d D U . . .
H3BA H 0.509008 0.817777 0.127248 0.258 Uiso 1 1 calc R U . . .
H3BB H 0.471086 0.712380 0.118131 0.258 Uiso 1 1 calc R U . . .
C4B C 0.4956(13) 0.7365(15) 0.0152(7) 0.248(6) Uani 1 1 d D U . . .
H4B1 H 0.546052 0.785539 0.004652 0.298 Uiso 1 1 calc R U . . .
H4B2 H 0.508911 0.680531 -0.004368 0.298 Uiso 1 1 calc R U . . .
C5B C 0.3822(13) 0.7218(16) -0.0329(8) 0.265(7) Uani 1 1 d D U . . .
H5B1 H 0.331324 0.674392 -0.021003 0.318 Uiso 1 1 calc R U . . .
H5B2 H 0.369639 0.778522 -0.015559 0.318 Uiso 1 1 calc R U . . .
C6B C 0.3598(16) 0.6936(14) -0.1231(8) 0.250(9) Uani 1 1 d D U . . .
H6B1 H 0.414089 0.737301 -0.134866 0.374 Uiso 1 1 calc R U . . .
H6B2 H 0.288419 0.691752 -0.150978 0.374 Uiso 1 1 calc R U . . .
H6B3 H 0.362387 0.633312 -0.141997 0.374 Uiso 1 1 calc R U . . .
C1C C 0.4479(5) 0.7350(5) 0.3006(5) 0.0604(19) Uani 1 1 d D U . . .
H1CA H 0.412942 0.668153 0.283002 0.073 Uiso 1 1 calc DR U . . .
H1CB H 0.488189 0.750033 0.264467 0.073 Uiso 1 1 calc R U . . .
C2C C 0.3624(8) 0.7758(6) 0.2926(5) 0.105(3) Uani 1 1 d D U . . .
H2C H 0.316406 0.748342 0.321818 0.125 Uiso 1 1 calc R U . . .
C3C C 0.3989(8) 0.8716(6) 0.3316(7) 0.110(3) Uani 1 1 d D U . . .
H3C1 H 0.454159 0.901185 0.310659 0.132 Uiso 1 1 calc R U . . .
H3C2 H 0.435230 0.884734 0.390018 0.132 Uiso 1 1 calc R U . . .
C4C C 0.3189(8) 0.9173(6) 0.3240(7) 0.094(3) Uani 1 1 d D U . . .
H4CA H 0.289328 0.913509 0.267486 0.140 Uiso 1 1 calc R U . . .
H4CB H 0.354700 0.981134 0.358400 0.140 Uiso 1 1 calc R U . . .
H4CC H 0.260563 0.887122 0.341199 0.140 Uiso 1 1 calc R U . . .
C5C C 0.2872(10) 0.7432(8) 0.2046(6) 0.140(4) Uani 1 1 d D U . . .
H5CA H 0.224465 0.759738 0.205974 0.168 Uiso 1 1 calc R U . . .
H5CB H 0.325280 0.780446 0.177201 0.168 Uiso 1 1 calc R U . . .
C6C C 0.2471(13) 0.6550(9) 0.1544(7) 0.187(5) Uani 1 1 d D U . . .
H6CA H 0.202141 0.616404 0.177159 0.224 Uiso 1 1 calc R U . . .
H6CB H 0.307832 0.635334 0.153199 0.224 Uiso 1 1 calc R U . . .
C7C C 0.1797(14) 0.6397(10) 0.0670(7) 0.204(6) Uani 1 1 d D U . . .
H7CA H 0.224652 0.674729 0.041849 0.244 Uiso 1 1 calc R U . . .
H7CB H 0.119467 0.660406 0.066939 0.244 Uiso 1 1 calc R U . . .
C8C C 0.1347(17) 0.5354(11) 0.0174(10) 0.262(10) Uani 1 1 d D U . . .
H8C1 H 0.190618 0.520145 0.000293 0.393 Uiso 1 1 calc R U . . .
H8C2 H 0.072361 0.521051 -0.030519 0.393 Uiso 1 1 calc R U . . .
H8C3 H 0.113075 0.500171 0.051455 0.393 Uiso 1 1 calc R U . . .
C1D C 0.2747(6) 0.5804(5) 0.3515(5) 0.0604(19) Uani 1 1 d D U . . .
H1DA H 0.288359 0.620348 0.318621 0.073 Uiso 1 1 calc DR U . . .
H1DB H 0.196712 0.557867 0.341999 0.073 Uiso 1 1 calc R U . . .
C2D C 0.3048(8) 0.5012(7) 0.3223(5) 0.113(3) Uani 1 1 d D U . . .
H2D H 0.267008 0.460204 0.347875 0.135 Uiso 1 1 calc R U . . .
C3D C 0.4104(8) 0.5015(8) 0.3543(7) 0.148(4) Uani 1 1 d D U . . .
H3D1 H 0.438678 0.536092 0.412909 0.178 Uiso 1 1 calc R U . . .
H3D2 H 0.455865 0.536544 0.329401 0.178 Uiso 1 1 calc R U . . .
C4D C 0.4286(9) 0.4146(7) 0.3453(7) 0.107(3) Uani 1 1 d D U . . .
H4DA H 0.395272 0.375785 0.288386 0.160 Uiso 1 1 calc R U . . .
H4DB H 0.396597 0.383519 0.378478 0.160 Uiso 1 1 calc R U . . .
H4DC H 0.505964 0.427565 0.363262 0.160 Uiso 1 1 calc R U . . .
C5D C 0.2390(8) 0.4455(8) 0.2334(5) 0.115(3) Uani 1 1 d D U . . .
H5DA H 0.260713 0.482961 0.200258 0.139 Uiso 1 1 calc R U . . .
H5DB H 0.259580 0.392498 0.219337 0.139 Uiso 1 1 calc R U . . .
C6D C 0.1262(9) 0.4135(8) 0.2099(6) 0.117(3) Uani 1 1 d D U . . .
H6DA H 0.104455 0.466441 0.218203 0.141 Uiso 1 1 calc R U . . .
H6DB H 0.104314 0.380910 0.246279 0.141 Uiso 1 1 calc R U . . .
C7D C 0.0646(10) 0.3507(8) 0.1225(6) 0.130(4) Uani 1 1 d D U . . .
H7DA H 0.093608 0.302657 0.110572 0.156 Uiso 1 1 calc R U . . .
H7DB H 0.074555 0.385731 0.085311 0.156 Uiso 1 1 calc R U . . .
C8D C -0.0581(11) 0.3063(9) 0.1077(8) 0.155(5) Uani 1 1 d D U . . .
H8DA H -0.096179 0.268085 0.050862 0.232 Uiso 1 1 calc R U . . .
H8DB H -0.086606 0.353874 0.120555 0.232 Uiso 1 1 calc R U . . .
H8DC H -0.068315 0.269098 0.142558 0.232 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 N1 S1 105.9(4) . . ?
C2 N2 S1 106.1(4) . . ?
N1 C1 C2 113.4(4) . . ?
N1 C1 C6 126.3(4) . . ?
C2 C1 C6 120.0 . . ?
N2 C2 C1 114.2(4) . . ?
N2 C2 C3 125.8(4) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 108.7(4) . . ?
C2 C3 C7 131.2(4) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 N8 106.5(4) . . ?
C5 C4 N8 133.3(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N7 133.7(4) . . ?
C6 C5 N7 106.3(4) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C26 109.2(4) . . ?
C1 C6 C26 130.7(4) . . ?
C27 N7 C5 107.0(5) . . ?
C27 N7 C1C 116.8(6) . . ?
C5 N7 C1C 134.6(5) . . ?
C8 N8 C4 107.0(5) . . ?
C8 N8 C1D 116.7(6) . . ?
C4 N8 C1D 135.9(6) . . ?
C11 O3 C1A 119.5(5) . . ?
C28 O4 C1B 112.8(6) . . ?
C8 C7 C3 108.4(6) . . ?
C8 C7 S2 114.0(5) . . ?
C3 C7 S2 137.4(6) . . ?
C7 C8 N8 109.3(6) . . ?
C7 C8 C9 113.7(7) . . ?
N8 C8 C9 136.9(7) . . ?
C10 C9 C8 109.5(7) . . ?
C10 C9 S3 114.2(5) . . ?
C8 C9 S3 136.3(6) . . ?
C9 C10 C11 111.5(7) . . ?
C9 C10 S2 114.4(5) . . ?
C11 C10 S2 133.9(6) . . ?
O3 C11 C10 129.0(7) . . ?
O3 C11 C12 118.5(7) . . ?
C10 C11 C12 112.5(7) . . ?
C11 C12 C13 119.3(7) . . ?
C11 C12 S3 111.4(5) . . ?
C13 C12 S3 129.3(6) . . ?
C14 C13 C12 133.5(8) . . ?
C13 C14 C18 126.5(7) . . ?
C13 C14 C15 125.7(8) . . ?
C18 C14 C15 107.8(7) . . ?
C23 C15 C14 128.1(7) . . ?
C23 C15 C16 125.3(7) . . ?
C14 C15 C16 106.6(7) . . ?
C17 C16 C22 118.9(8) . . ?
C17 C16 C15 109.2(7) . . ?
C22 C16 C15 131.9(8) . . ?
C19 C17 C16 122.8(8) . . ?
C19 C17 C18 128.7(8) . . ?
C16 C17 C18 108.4(8) . . ?
O1 C18 C14 127.4(7) . . ?
O1 C18 C17 124.7(8) . . ?
C14 C18 C17 107.9(7) . . ?
C17 C19 C20 115.3(9) . . ?
C21 C20 F1 119.3(8) . . ?
C21 C20 C19 122.4(10) . . ?
F1 C20 C19 118.3(9) . . ?
C22 C21 F2 120.7(9) . . ?
C22 C21 C20 122.1(9) . . ?
F2 C21 C20 117.1(9) . . ?
C21 C22 C16 118.4(9) . . ?
C15 C23 C25 121.2(8) . . ?
C15 C23 C24 124.9(7) . . ?
C25 C23 C24 113.8(8) . . ?
N3 C24 C23 176.6(9) . . ?
N4 C25 C23 178.1(10) . . ?
C27 C26 C6 108.3(6) . . ?
C27 C26 S4 113.8(6) . . ?
C6 C26 S4 137.8(6) . . ?
C26 C27 C28 112.6(7) . . ?
C26 C27 N7 109.1(7) . . ?
C28 C27 N7 138.2(7) . . ?
O4 C28 C27 125.2(7) . . ?
O4 C28 C29 122.4(7) . . ?
C27 C28 C29 112.3(7) . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 S4 111.7(6) . . ?
C30 C29 S4 128.1(6) . . ?
C31 C30 C29 133.1(8) . . ?
C30 C31 C32 126.3(7) . . ?
C30 C31 C39 125.2(8) . . ?
C32 C31 C39 108.4(7) . . ?
O2 C32 C33 125.4(8) . . ?
O2 C32 C31 127.8(7) . . ?
C33 C32 C31 106.7(7) . . ?
C38 C33 C34 123.8(8) . . ?
C38 C33 C32 126.5(8) . . ?
C34 C33 C32 109.7(8) . . ?
C33 C34 C35 119.1(8) . . ?
C33 C34 C39 109.7(7) . . ?
C35 C34 C39 131.2(9) . . ?
C36 C35 C34 116.6(9) . . ?
C35 C36 F4 119.6(9) . . ?
C35 C36 C37 124.1(9) . . ?
F4 C36 C37 116.3(9) . . ?
F3 C37 C36 120.2(8) . . ?
F3 C37 C38 118.8(9) . . ?
C36 C37 C38 121.0(9) . . ?
C33 C38 C37 115.4(9) . . ?
C40 C39 C31 129.6(8) . . ?
C40 C39 C34 124.8(8) . . ?
C31 C39 C34 105.5(8) . . ?
C39 C40 C41 123.5(9) . . ?
C39 C40 C42 124.7(8) . . ?
C41 C40 C42 111.8(9) . . ?
N5 C41 C40 177.6(12) . . ?
N6 C42 C40 177.3(11) . . ?
N1 S1 N2 100.0(3) . . ?
C7 S2 C10 88.3(4) . . ?
C9 S3 C12 90.4(4) . . ?
C26 S4 C29 89.5(4) . . ?
O3 C1A C2A 107.3(6) . . ?
C1A C2A C3A 115.0(6) . . ?
C4A C3A C2A 114.4(6) . . ?
C3A C4A C5A 115.8(6) . . ?
C6A C5A C4A 114.2(6) . . ?
C7A C6A C5A 116.3(7) . . ?
C6A C7A C8A 115.0(7) . . ?
C9A C8A C7A 116.3(8) . . ?
C8A C9A C10A 116.5(9) . . ?
C11A C10A C9A 116.4(8) . . ?
O4 C1B C2B 109.6(9) . . ?
C3B C2B C1B 121.8(10) . . ?
C2B C3B C4B 110.4(10) . . ?
C5B C4B C3B 114.6(11) . . ?
C6B C5B C4B 112.8(12) . . ?
N7 C1C C2C 112.0(6) . . ?
C3C C2C C1C 116.4(8) . . ?
C3C C2C C5C 113.3(8) . . ?
C1C C2C C5C 111.3(7) . . ?
C2C C3C C4C 119.4(8) . . ?
C6C C5C C2C 123.4(9) . . ?
C5C C6C C7C 114.1(11) . . ?
C6C C7C C8C 108.6(11) . . ?
N8 C1D C2D 114.6(6) . . ?
C3D C2D C1D 123.0(7) . . ?
C3D C2D C5D 117.9(7) . . ?
C1D C2D C5D 112.2(7) . . ?
C2D C3D C4D 120.9(9) . . ?
C6D C5D C2D 118.0(9) . . ?
C5D C6D C7D 115.7(10) . . ?
C6D C7D C8D 111.1(10) . . ?
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
N1 C1 1.381(7) . ?
N1 S1 1.629(7) . ?
N2 C2 1.362(7) . ?
N2 S1 1.635(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.415(8) . ?
C4 C5 1.3900 . ?
C4 N8 1.458(6) . ?
C5 C6 1.3900 . ?
C5 N7 1.465(7) . ?
C6 C26 1.411(8) . ?
N3 C24 1.146(10) . ?
N4 C25 1.155(10) . ?
N5 C41 1.153(11) . ?
N6 C42 1.144(12) . ?
N7 C27 1.398(9) . ?
N7 C1C 1.480(9) . ?
N8 C8 1.398(9) . ?
N8 C1D 1.450(9) . ?
O1 C18 1.245(9) . ?
O2 C32 1.215(9) . ?
O3 C11 1.352(9) . ?
O3 C1A 1.427(9) . ?
O4 C28 1.369(9) . ?
O4 C1B 1.461(10) . ?
C7 C8 1.371(10) . ?
C7 S2 1.730(8) . ?
C8 C9 1.417(10) . ?
C9 C10 1.392(10) . ?
C9 S3 1.702(7) . ?
C10 C11 1.406(10) . ?
C10 S2 1.763(7) . ?
C11 C12 1.403(11) . ?
C12 C13 1.409(10) . ?
C12 S3 1.755(8) . ?
C13 C14 1.394(10) . ?
C14 C18 1.436(11) . ?
C14 C15 1.466(10) . ?
C15 C23 1.380(11) . ?
C15 C16 1.474(11) . ?
C16 C17 1.394(11) . ?
C16 C22 1.396(11) . ?
C17 C19 1.382(12) . ?
C17 C18 1.476(11) . ?
C19 C20 1.387(12) . ?
C20 C21 1.361(13) . ?
C20 F1 1.360(11) . ?
C21 C22 1.343(12) . ?
C21 F2 1.353(10) . ?
C23 C25 1.416(11) . ?
C23 C24 1.423(12) . ?
C26 C27 1.383(10) . ?
C26 S4 1.721(7) . ?
C27 C28 1.395(10) . ?
C28 C29 1.400(10) . ?
C29 C30 1.421(10) . ?
C29 S4 1.770(8) . ?
C30 C31 1.380(10) . ?
C31 C32 1.469(11) . ?
C31 C39 1.481(11) . ?
C32 C33 1.468(11) . ?
C33 C38 1.384(12) . ?
C33 C34 1.397(12) . ?
C34 C35 1.411(11) . ?
C34 C39 1.488(12) . ?
C35 C36 1.354(13) . ?
C36 F4 1.368(9) . ?
C36 C37 1.376(13) . ?
C37 F3 1.364(11) . ?
C37 C38 1.393(12) . ?
C39 C40 1.335(12) . ?
C40 C41 1.431(13) . ?
C40 C42 1.444(14) . ?
C1A C2A 1.509(6) . ?
C2A C3A 1.513(6) . ?
C3A C4A 1.506(6) . ?
C4A C5A 1.515(7) . ?
C5A C6A 1.510(7) . ?
C6A C7A 1.505(7) . ?
C7A C8A 1.514(7) . ?
C8A C9A 1.490(8) . ?
C9A C10A 1.510(8) . ?
C10A C11A 1.494(8) . ?
C1B C2B 1.495(7) . ?
C2B C3B 1.479(8) . ?
C3B C4B 1.526(8) . ?
C4B C5B 1.510(8) . ?
C5B C6B 1.510(8) . ?
C1C C2C 1.517(9) . ?
C2C C3C 1.432(9) . ?
C2C C5C 1.532(9) . ?
C3C C4C 1.507(10) . ?
C5C C6C 1.371(12) . ?
C6C C7C 1.539(13) . ?
C7C C8C 1.577(15) . ?
C1D C2D 1.498(9) . ?
C2D C3D 1.433(7) . ?
C2D C5D 1.528(7) . ?
C3D C4D 1.496(11) . ?
C5D C6D 1.408(12) . ?
C6D C7D 1.527(12) . ?
C7D C8D 1.566(14) . ?
