#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:07:17 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571936.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_1571936
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_absolute_configuration unk
_chemical_formula_sum            'C68 H66 F4 N8 O4 S3'
_chemical_formula_weight         1231.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V117 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                90
_cell_angle_beta                 104.845(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.304(2)
_cell_length_b                   16.518(3)
_cell_length_c                   12.812(2)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      49.659
_cell_measurement_theta_min      3.489
_cell_volume                     3130.7(9)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE METLAJET'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17922
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        49.648
_diffrn_reflns_theta_max         49.648
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'Liquid X-ray Source'
_diffrn_source_current           2.86
_diffrn_source_type              'Excillum Metlajet'
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5674
_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_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     731
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.3318
_refine_ls_R_factor_gt           0.1793
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3712
_refine_ls_wR_factor_ref         0.4396
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.679
_reflns_Friedel_fraction_max     0.679
_reflns_number_gt                2693
_reflns_number_total             8016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02794a2.cif
_cod_data_source_block           P21c_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571936--1571938.cif.'
_cod_original_cell_volume        3130.8(9)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1571936
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
C1 C 0.532105 0.473977 0.453669 0.097(5) Uani 1 1 d DG U . . .
C2 C 0.481306 0.475663 0.529363 0.102(5) Uani 1 1 d DG U . . .
C3 C 0.453161 0.549264 0.562099 0.106(5) Uani 1 1 d DG U . . .
C4 C 0.475816 0.621180 0.519141 0.113(5) Uani 1 1 d DG U . . .
C5 C 0.526615 0.619496 0.443447 0.111(5) Uani 1 1 d G U . . .
C6 C 0.554760 0.545895 0.410710 0.105(5) Uani 1 1 d DG U . . .
C7 C 0.398818 0.571335 0.640606 0.106(5) Uani 1 1 d D U . . .
C8 C 0.396038 0.655469 0.645072 0.114(5) Uani 1 1 d D U . . .
C9 C 0.347833 0.677982 0.720886 0.126(6) Uani 1 1 d D U . . .
C10 C 0.320532 0.607384 0.764255 0.124(6) Uani 1 1 d D U . . .
C11 C 0.269905 0.621436 0.850244 0.133(6) Uani 1 1 d D U . . .
H11 H 0.276956 0.675408 0.876686 0.159 Uiso 1 1 calc R U . . .
C12 C 0.218729 0.578263 0.897753 0.137(6) Uani 1 1 d D U . . .
C13 C 0.167415 0.609280 0.978777 0.154(7) Uani 1 1 d D U . . .
C14 C 0.211573 0.488954 0.894035 0.148(7) Uani 1 1 d D U . . .
C15 C 0.160497 0.688252 1.001534 0.184(8) Uani 1 1 d D U . . .
C16 C 0.157593 0.765345 0.932896 0.193(10) Uani 1 1 d D U . . .
C17 C 0.092171 0.715901 1.064138 0.203(10) Uani 1 1 d D U . . .
C18 C 0.130882 0.530817 1.021231 0.149(7) Uani 1 1 d DG U . . .
C19 C 0.156261 0.463436 0.970992 0.145(7) Uani 1 1 d DG U . . .
C20 C 0.141302 0.386104 1.005547 0.163(8) Uani 1 1 d DG U . . .
H20 H 0.158648 0.340052 0.971211 0.196 Uiso 1 1 calc R U . . .
C21 C 0.100964 0.376152 1.090341 0.163(8) Uani 1 1 d DG U . . .
C22 C 0.075584 0.443532 1.140581 0.163(8) Uani 1 1 d DG U . . .
C23 C 0.090543 0.520865 1.106027 0.149(7) Uani 1 1 d DG U . . .
H23 H 0.073197 0.566917 1.140364 0.179 Uiso 1 1 calc R U . . .
C24 C 0.603890 0.568655 0.335203 0.116(5) Uani 1 1 d D U . . .
C25 C 0.594327 0.653132 0.320100 0.123(6) Uani 1 1 d D U . . .
C26 C 0.643309 0.676977 0.247687 0.131(6) Uani 1 1 d D U . . .
C27 C 0.683363 0.609862 0.214015 0.128(6) Uani 1 1 d D U . . .
C28 C 0.739281 0.607381 0.130405 0.134(7) Uani 1 1 d D U . . .
H28 H 0.748544 0.661687 0.111296 0.161 Uiso 1 1 calc R U . . .
C29 C 0.779929 0.559395 0.074065 0.127(6) Uani 1 1 d D U . . .
C30 C 0.832737 0.586513 -0.004743 0.146(6) Uani 1 1 d D U . . .
C31 C 0.783772 0.470425 0.079928 0.139(7) Uani 1 1 d D U . . .
C32 C 0.857780 0.662296 -0.026446 0.173(8) Uani 1 1 d D U . . .
C33 C 0.832035 0.745451 0.011596 0.186(10) Uani 1 1 d D U . . .
C34 C 0.898475 0.692630 -0.117609 0.180(9) Uani 1 1 d D U . . .
C35 C 0.853736 0.507599 -0.058308 0.143(6) Uani 1 1 d DG U . . .
C36 C 0.827315 0.442475 -0.004832 0.137(6) Uani 1 1 d DG U . . .
C37 C 0.858033 0.364990 -0.018506 0.146(7) Uani 1 1 d DG U . . .
H37 H 0.839976 0.320481 0.018042 0.175 Uiso 1 1 calc R U . . .
C38 C 0.915172 0.352628 -0.085657 0.153(7) Uani 1 1 d DG U . . .
C39 C 0.941593 0.417752 -0.139133 0.150(7) Uani 1 1 d DG U . . .
C40 C 0.910875 0.495237 -0.125460 0.136(7) Uani 1 1 d DG U . . .
H40 H 0.928933 0.539746 -0.162009 0.163 Uiso 1 1 calc R U . . .
F1 F 0.033822 0.435247 1.206235 0.196(9) Uani 1 1 d D U . . .
F2 F 0.081151 0.310481 1.113001 0.202(10) Uani 1 1 d D U . . .
F3 F 0.934680 0.279285 -0.107813 0.213(10) Uani 1 1 d D U . . .
F4 F 0.975287 0.403690 -0.221395 0.182(8) Uani 1 1 d D U . . .
N1 N 0.550750 0.400598 0.420483 0.096(5) Uani 1 1 d D U . . .
N2 N 0.452838 0.402340 0.549052 0.096(5) Uani 1 1 d D U . . .
N3 N 0.446116 0.693863 0.575548 0.121(5) Uani 1 1 d D U . . .
N4 N 0.162077 0.816148 0.878644 0.223(13) Uani 1 1 d D U . . .
N5 N 0.041656 0.727863 1.110006 0.250(14) Uani 1 1 d D U . . .
N6 N 0.549865 0.685631 0.377628 0.125(6) Uani 1 1 d D U . . .
N7 N 0.809649 0.799995 0.047045 0.221(13) Uani 1 1 d D U . . .
N8 N 0.931338 0.707120 -0.182409 0.195(11) Uani 1 1 d D U . . .
S1 S 0.502750 0.336810 0.487379 0.107(2) Uani 1 1 d D U . . .
S2 S 0.342313 0.517228 0.713834 0.107(3) Uani 1 1 d D U . . .
S3 S 0.659002 0.518404 0.256259 0.117(4) Uani 1 1 d D U . . .
O1 O 0.241134 0.439984 0.842554 0.159(9) Uani 1 1 d D U . . .
O2 O 0.755588 0.423859 0.136736 0.156(9) Uani 1 1 d D U . . .
C1A C 0.498560 0.762366 0.635780 0.160(8) Uani 1 1 d D U . . .
H1AA H 0.458273 0.793018 0.670834 0.191 Uiso 1 1 calc R U . . .
H1AB H 0.515096 0.799040 0.582785 0.191 Uiso 1 1 calc DR U . . .
C2A C 0.584447 0.741644 0.721803 0.200(9) Uani 1 1 d D U . . .
H2A H 0.577808 0.684252 0.743396 0.240 Uiso 1 1 calc R U . . .
C3A C 0.667352 0.743726 0.673554 0.214(11) Uani 1 1 d D U . . .
H3AA H 0.719315 0.717457 0.724439 0.256 Uiso 1 1 calc R U . . .
H3AB H 0.653514 0.712556 0.605285 0.256 Uiso 1 1 calc R U . . .
C4A C 0.692497 0.828011 0.652039 0.230(15) Uani 1 1 d D U . . .
H4AA H 0.745083 0.826882 0.621636 0.345 Uiso 1 1 calc R U . . .
H4AB H 0.641594 0.853865 0.600611 0.345 Uiso 1 1 calc DR U . . .
H4AC H 0.707364 0.858763 0.719708 0.345 Uiso 1 1 calc R U . . .
C5A C 0.601539 0.791359 0.823888 0.236(10) Uani 1 1 d D U . . .
H5AA H 0.667421 0.799999 0.851803 0.283 Uiso 1 1 calc R U . . .
H5AB H 0.580321 0.760738 0.879135 0.283 Uiso 1 1 calc R U . . .
C6A C 0.553837 0.874066 0.806663 0.266(12) Uani 1 1 d D U . . .
H6AA H 0.494030 0.869491 0.822524 0.319 Uiso 1 1 calc R U . . .
H6AB H 0.543982 0.890543 0.730232 0.319 Uiso 1 1 calc R U . . .
C7A C 0.610470 0.939068 0.880195 0.287(14) Uani 1 1 d D U . . .
H7AA H 0.673439 0.919659 0.907109 0.345 Uiso 1 1 calc R U . . .
H7AB H 0.611561 0.989048 0.837903 0.345 Uiso 1 1 calc R U . . .
C8A C 0.571481 0.958171 0.976073 0.32(2) Uani 1 1 d D U . . .
H8AA H 0.608683 0.999588 1.021433 0.473 Uiso 1 1 calc R U . . .
H8AB H 0.509485 0.978239 0.949537 0.473 Uiso 1 1 calc R U . . .
H8AC H 0.571298 0.908924 1.018670 0.473 Uiso 1 1 calc R U . . .
C1B C 0.519813 0.768629 0.359227 0.142(7) Uani 1 1 d D U . . .
H1BA H 0.573653 0.803568 0.366922 0.170 Uiso 1 1 calc R U . . .
H1BB H 0.490286 0.784366 0.416497 0.170 Uiso 1 1 calc R U . . .
C2B C 0.455026 0.785901 0.250848 0.176(8) Uani 1 1 d D U . . .
H2B H 0.473175 0.754874 0.192743 0.211 Uiso 1 1 calc R U . . .
C3B C 0.358997 0.759230 0.258060 0.187(10) Uani 1 1 d D U . . .
H3BA H 0.353760 0.765388 0.333080 0.225 Uiso 1 1 calc R U . . .
H3BB H 0.312511 0.793736 0.210509 0.225 Uiso 1 1 calc R U . . .
C4B C 0.344929 0.675377 0.224855 0.196(14) Uani 1 1 d D U . . .
H4BA H 0.284691 0.658087 0.229139 0.294 Uiso 1 1 calc R U . . .
H4BB H 0.349725 0.669794 0.150375 0.294 Uiso 1 1 calc R U . . .
H4BC H 0.390855 0.641528 0.272590 0.294 Uiso 1 1 calc R U . . .
C5B C 0.444191 0.875099 0.221329 0.202(10) Uani 1 1 d D U . . .
H5BA H 0.503995 0.901997 0.239654 0.242 Uiso 1 1 calc R U . . .
H5BB H 0.405670 0.901781 0.262541 0.242 Uiso 1 1 calc R U . . .
C6B C 0.399960 0.882687 0.098404 0.227(11) Uani 1 1 d D U . . .
H6BA H 0.438162 0.855406 0.057294 0.272 Uiso 1 1 calc R U . . .
H6BB H 0.339907 0.856240 0.080286 0.272 Uiso 1 1 calc R U . . .
C7B C 0.389694 0.973133 0.067557 0.247(13) Uani 1 1 d D U . . .
H7BA H 0.356975 1.001440 0.114215 0.296 Uiso 1 1 calc R U . . .
H7BB H 0.450184 0.998174 0.078977 0.296 Uiso 1 1 calc R U . . .
C8B C 0.337797 0.982083 -0.050225 0.296(18) Uani 1 1 d D U . . .
H8BA H 0.331550 1.039643 -0.069211 0.444 Uiso 1 1 calc R U . . .
H8BB H 0.370719 0.954555 -0.096240 0.444 Uiso 1 1 calc R U . . .
H8BC H 0.277701 0.957814 -0.061075 0.444 Uiso 1 1 calc R U . . .
O1C O 0.347968 0.758656 0.758282 0.153(7) Uani 1 1 d D U . . .
C1C C 0.260130 0.781526 0.694121 0.192(9) Uani 1 1 d D U . . .
H1CA H 0.211631 0.754561 0.719605 0.230 Uiso 1 1 calc R U . . .
H1CB H 0.252843 0.768474 0.616947 0.230 Uiso 1 1 calc R U . . .
C2C C 0.260081 0.872673 0.712368 0.226(10) Uani 1 1 d D U . . .
H2CA H 0.302635 0.898351 0.675788 0.272 Uiso 1 1 calc R U . . .
H2CB H 0.282201 0.883742 0.790654 0.272 Uiso 1 1 calc R U . . .
C3C C 0.166154 0.911418 0.670264 0.261(12) Uani 1 1 d D U . . .
H3CA H 0.129796 0.902147 0.722898 0.313 Uiso 1 1 calc R U . . .
H3CB H 0.134456 0.885659 0.601165 0.313 Uiso 1 1 calc R U . . .
C4C C 0.174863 1.003109 0.652966 0.289(13) Uani 1 1 d D U . . .
H4CA H 0.182749 1.012790 0.579670 0.347 Uiso 1 1 calc R U . . .
H4CB H 0.229172 1.023926 0.705893 0.347 Uiso 1 1 calc R U . . .
C5C C 0.090568 1.049440 0.666086 0.304(15) Uani 1 1 d D U . . .
H5CA H 0.074021 1.091624 0.609566 0.365 Uiso 1 1 calc R U . . .
H5CB H 0.039081 1.011464 0.656602 0.365 Uiso 1 1 calc R U . . .
C6C C 0.108623 1.088998 0.777482 0.33(2) Uani 1 1 d D U . . .
H6CA H 0.054377 1.117965 0.783966 0.500 Uiso 1 1 calc R U . . .
H6CB H 0.124083 1.047161 0.833424 0.500 Uiso 1 1 calc R U . . .
H6CC H 0.158980 1.127221 0.786448 0.500 Uiso 1 1 calc R U . . .
O1D O 0.658546 0.757172 0.220613 0.155(7) Uani 1 1 d D U . . .
C1D C 0.723411 0.807805 0.291800 0.184(9) Uani 1 1 d D U . . .
H1DA H 0.785911 0.789146 0.297353 0.221 Uiso 1 1 calc R U . . .
H1DB H 0.712876 0.809381 0.364855 0.221 Uiso 1 1 calc R U . . .
C2D C 0.705909 0.889970 0.236721 0.219(10) Uani 1 1 d D U . . .
H2DA H 0.650995 0.913402 0.252129 0.263 Uiso 1 1 calc R U . . .
H2DB H 0.692802 0.881516 0.157725 0.263 Uiso 1 1 calc R U . . .
C3D C 0.782614 0.952011 0.269403 0.253(12) Uani 1 1 d D U . . .
H3DA H 0.756022 1.006595 0.269957 0.304 Uiso 1 1 calc R U . . .
H3DB H 0.817756 0.952026 0.214399 0.304 Uiso 1 1 calc R U . . .
C4D C 0.847209 0.935422 0.380787 0.275(13) Uani 1 1 d D U . . .
H4DA H 0.855256 0.876271 0.391531 0.329 Uiso 1 1 calc R U . . .
H4DB H 0.820435 0.956781 0.437836 0.329 Uiso 1 1 calc R U . . .
C5D C 0.940858 0.975793 0.390925 0.292(15) Uani 1 1 d D U . . .
H5DA H 0.988172 0.944540 0.442318 0.350 Uiso 1 1 calc R U . . .
H5DB H 0.955098 0.975050 0.319789 0.350 Uiso 1 1 calc R U . . .
C6D C 0.941101 1.062674 0.430101 0.31(2) Uani 1 1 d D U . . .
H6DA H 1.000627 1.086856 0.435878 0.464 Uiso 1 1 calc R U . . .
H6DB H 0.894900 1.093826 0.378654 0.464 Uiso 1 1 calc R U . . .
H6DC H 0.927933 1.063354 0.501029 0.464 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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'
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
N1 C1 C2 116.3 . . ?
N1 C1 C6 123.6 . . ?
C2 C1 C6 120.0 . . ?
N2 C2 C1 112.5 . . ?
N2 C2 C3 126.6 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 107.1 . . ?
C2 C3 C7 132.9 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 N3 110.4 . . ?
C5 C4 N3 129.2 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N6 130.0 . . ?
C6 C5 N6 109.6 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C24 103.5 . . ?
C1 C6 C24 136.5 . . ?
C8 C7 C3 107.3 . . ?
C8 C7 S2 118.7 . . ?
C3 C7 S2 133.9 . . ?
C7 C8 C9 108.5 . . ?
C7 C8 N3 112.5 . . ?
C9 C8 N3 138.9 . . ?
C10 C9 C8 108.4 . . ?
C10 C9 O1C 128.6 . . ?
C8 C9 O1C 121.7 . . ?
C9 C10 C11 114.8 . . ?
C9 C10 S2 118.3 . . ?
C11 C10 S2 126.8 . . ?
C12 C11 C10 136.6 . . ?
C11 C12 C14 124.9 . . ?
C11 C12 C13 126.7 . . ?
C14 C12 C13 107.9 . . ?
C15 C13 C12 123.4 . . ?
C15 C13 C18 132.3 . . ?
C12 C13 C18 104.4 . . ?
O1 C14 C12 130.8 . . ?
O1 C14 C19 121.4 . . ?
C12 C14 C19 107.8 . . ?
C13 C15 C17 120.1 . . ?
C13 C15 C16 132.0 . . ?
C17 C15 C16 97.3 . . ?
N4 C16 C15 172.1 . . ?
N5 C17 C15 173.1 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C13 109.6 . . ?
C23 C18 C13 129.8 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C14 110.3 . . ?
C20 C19 C14 128.9 . . ?
C19 C20 C21 120.0 . . ?
F2 C21 C22 120.1 . . ?
F2 C21 C20 119.6 . . ?
C22 C21 C20 120.0 . . ?
F1 C22 C21 120.0 . . ?
F1 C22 C23 119.6 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 C6 107.5 . . ?
C25 C24 S3 117.0 . . ?
C6 C24 S3 135.2 . . ?
N6 C25 C26 137.9 . . ?
N6 C25 C24 113.5 . . ?
C26 C25 C24 108.5 . . ?
C27 C26 C25 109.7 . . ?
C27 C26 O1D 124.2 . . ?
C25 C26 O1D 125.7 . . ?
C26 C27 C28 127.5 . . ?
C26 C27 S3 117.8 . . ?
C28 C27 S3 114.3 . . ?
C29 C28 C27 144.9 . . ?
C28 C29 C31 125.9 . . ?
C28 C29 C30 126.2 . . ?
C31 C29 C30 108.0 . . ?
C32 C30 C29 129.5 . . ?
C32 C30 C35 125.8 . . ?
C29 C30 C35 104.7 . . ?
O2 C31 C29 130.4 . . ?
O2 C31 C36 122.5 . . ?
C29 C31 C36 107.0 . . ?
C30 C32 C34 130.1 . . ?
C30 C32 C33 130.4 . . ?
C34 C32 C33 97.8 . . ?
N7 C33 C32 171.8 . . ?
N8 C34 C32 173.1 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C30 108.3 . . ?
C40 C35 C30 129.4 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C31 111.2 . . ?
C37 C36 C31 127.4 . . ?
C36 C37 C38 120.0 . . ?
F3 C38 C39 120.2 . . ?
F3 C38 C37 119.3 . . ?
C39 C38 C37 120.0 . . ?
F4 C39 C38 119.0 . . ?
F4 C39 C40 118.8 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C1 N1 S1 104.7 . . ?
C2 N2 S1 107.1 . . ?
C8 N3 C1A 108.2 . . ?
C8 N3 C4 102.3 . . ?
C1A N3 C4 131.1 . . ?
C25 N6 C1B 120.7 . . ?
C25 N6 C5 105.5 . . ?
C1B N6 C5 132.9 . . ?
N2 S1 N1 98.8 . . ?
C7 S2 C10 85.7 . . ?
C27 S3 C24 86.4 . . ?
N3 C1A C2A 117.2 . . ?
C5A C2A C1A 115.5 . . ?
C5A C2A C3A 110.9 . . ?
C1A C2A C3A 110.5 . . ?
C4A C3A C2A 111.8 . . ?
C2A C5A C6A 112.9 . . ?
C5A C6A C7A 111.1 . . ?
C8A C7A C6A 111.1 . . ?
N6 C1B C2B 115.8 . . ?
C1B C2B C5B 114.6 . . ?
C1B C2B C3B 107.4 . . ?
C5B C2B C3B 104.1 . . ?
C4B C3B C2B 108.9 . . ?
C2B C5B C6B 108.8 . . ?
C7B C6B C5B 109.1 . . ?
C8B C7B C6B 109.9 . . ?
C9 O1C C1C 97.7 . . ?
O1C C1C C2C 102.1 . . ?
C1C C2C C3C 113.2 . . ?
C2C C3C C4C 110.6 . . ?
C3C C4C C5C 111.4 . . ?
C6C C5C C4C 110.9 . . ?
C26 O1D C1D 121.7 . . ?
O1D C1D C2D 102.4 . . ?
C1D C2D C3D 116.0 . . ?
C2D C3D C4D 113.5 . . ?
C3D C4D C5D 111.1 . . ?
C6D C5D C4D 110.9 . . ?
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
C1 N1 1.3392 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 N2 1.3329 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.5050 . ?
C4 C5 1.3900 . ?
C4 N3 1.5293 . ?
C5 C6 1.3900 . ?
C5 N6 1.4781 . ?
C6 C24 1.4196 . ?
C7 C8 1.3920 . ?
C7 S2 1.6860 . ?
C8 C9 1.4118 . ?
C8 N3 1.4604 . ?
C9 C10 1.4008 . ?
C9 O1C 1.4159 . ?
C10 C11 1.5183 . ?
C10 S2 1.6901 . ?
C11 C12 1.3179 . ?
C12 C14 1.4791 . ?
C12 C13 1.5410 . ?
C13 C15 1.3467 . ?
C13 C18 1.5634 . ?
C14 O1 1.2029 . ?
C14 C19 1.5146 . ?
C15 C17 1.5412 . ?
C15 C16 1.5417 . ?
C16 N4 1.1030 . ?
C17 N5 1.1022 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 F2 1.1824 . ?
C21 C22 1.3900 . ?
C22 F1 1.1876 . ?
C22 C23 1.3900 . ?
C24 C25 1.4112 . ?
C24 S3 1.6913 . ?
C25 N6 1.2456 . ?
C25 C26 1.3908 . ?
C26 C27 1.3880 . ?
C26 O1D 1.4039 . ?
C27 C28 1.5334 . ?
C27 S3 1.6786 . ?
C28 C29 1.3291 . ?
C29 C31 1.4719 . ?
C29 C30 1.5138 . ?
C30 C32 1.3586 . ?
C30 C35 1.5448 . ?
C31 O2 1.2117 . ?
C31 C36 1.4857 . ?
C32 C34 1.5414 . ?
C32 C33 1.5420 . ?
C33 N7 1.1023 . ?
C34 N8 1.1016 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 F3 1.2965 . ?
C38 C39 1.3900 . ?
C39 F4 1.3074 . ?
C39 C40 1.3900 . ?
N1 S1 1.6453 . ?
N2 S1 1.6398 . ?
N3 C1A 1.4842 . ?
N6 C1B 1.4461 . ?
C1A C2A 1.5223 . ?
C2A C5A 1.5094 . ?
C2A C3A 1.5476 . ?
C3A C4A 1.4889 . ?
C5A C6A 1.5380 . ?
C6A C7A 1.5405 . ?
C7A C8A 1.5298 . ?
C1B C2B 1.5123 . ?
C2B C5B 1.5196 . ?
C2B C3B 1.5595 . ?
C3B C4B 1.4488 . ?
C5B C6B 1.5518 . ?
C6B C7B 1.5431 . ?
C7B C8B 1.5218 . ?
O1C C1C 1.4350 . ?
C1C C2C 1.5237 . ?
C2C C3C 1.5394 . ?
C3C C4C 1.5414 . ?
C4C C5C 1.5457 . ?
C5C C6C 1.5291 . ?
O1D C1D 1.4328 . ?
C1D C2D 1.5215 . ?
C2D C3D 1.5335 . ?
C3D C4D 1.5382 . ?
C4D C5D 1.5557 . ?
C5D C6D 1.5201 . ?
