#------------------------------------------------------------------------------
#$Date: 2022-11-15 00:56:58 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130982.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_7130982
loop_
_publ_author_name
'Nguyen, Thanh Binh'
'Retailleau, Pascal'
_publ_section_title
;
 Direct access to thieno[3,4-b]thiophenes via elemental sulfur-promoted
 sulfurative tetramerization of acetophenones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05539B
_journal_year                    2022
_chemical_formula_moiety         'C36 H16 N4 O2 S2, C D Cl3'
_chemical_formula_sum            'C37 H16 Cl3 D N4 O2 S2'
_chemical_formula_weight         721.01
_chemical_name_systematic
"'4,4'-(2,4-bis(4-cyanobenzoyl)thieno[3,4-b]thiophene-3,6-diyl)dibenzonitrile deuterated chloroform solvate'"
_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     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-03 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.294(6)
_cell_angle_beta                 83.420(7)
_cell_angle_gamma                74.234(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4125(9)
_cell_length_b                   12.1675(8)
_cell_length_c                   12.9619(10)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9480
_cell_measurement_theta_min      3.3470
_cell_volume                     1686.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21940
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.012
_diffrn_reflns_theta_max         23.012
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: deuterated chloroform'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0753
_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)+(0.0539P)²+5.7455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3065
_reflns_number_total             4707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05539b2.cif
_cod_data_source_block           B14319F2
_cod_original_formula_sum        'C37 H16 D1 Cl3 N4 O2 S2'
_cod_database_code               7130982
_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_min   0.930
_shelx_estimated_absorpt_t_max   0.970
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
S1 S 0.82497(17) 0.70997(15) 0.56358(17) 0.0748(6) Uani 1 1 d . . . . .
O2 O 0.3071(4) 0.5193(4) 0.5936(4) 0.0780(14) Uani 1 1 d . . . . .
N2 N 0.9639(10) -0.0694(7) 0.6269(7) 0.133(3) Uani 1 1 d . . . . .
C2 C 0.8011(6) 0.5794(5) 0.6323(5) 0.0635(18) Uani 1 1 d . . . . .
C1 C 0.6816(6) 0.7611(5) 0.5198(5) 0.0575(17) Uani 1 1 d . . . . .
N1 N 0.5273(7) 1.2880(5) 0.1774(5) 0.090(2) Uani 1 1 d . . . . .
O1 O 0.9859(7) 0.5173(5) 0.7157(7) 0.149(3) Uani 1 1 d . . . . .
S2 S 0.46714(15) 0.67282(13) 0.54740(12) 0.0538(5) Uani 1 1 d . . . . .
N3 N 0.7734(8) 0.0295(6) 1.0759(5) 0.106(2) Uani 1 1 d . . . . .
C3 C 0.6800(6) 0.5784(5) 0.6260(4) 0.0492(15) Uani 1 1 d . . . . .
N4 N 0.3335(11) 0.1020(9) 1.1176(7) 0.178(5) Uani 1 1 d . . . . .
C4 C 0.6127(6) 0.6801(5) 0.5605(4) 0.0523(16) Uani 1 1 d . . . . .
C5 C 0.6052(6) 0.4998(4) 0.6749(4) 0.0480(14) Uani 1 1 d . . . . .
C6 C 0.4902(6) 0.5406(5) 0.6387(4) 0.0506(15) Uani 1 1 d . . . . .
C7 C 0.6449(7) 0.8757(5) 0.4471(5) 0.0598(17) Uani 1 1 d . . . . .
C8 C 0.5367(7) 0.9109(5) 0.3980(5) 0.0661(19) Uani 1 1 d . . . . .
H8 H 0.483637 0.862687 0.412377 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5045(8) 1.0173(6) 0.3271(5) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.430738 1.040161 0.294721 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5846(7) 1.0880(5) 0.3060(5) 0.0637(18) Uani 1 1 d . . . . .
C11 C 0.6909(8) 1.0554(6) 0.3558(6) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.743403 1.104158 0.342093 0.093 Uiso 1 1 calc R U . . .
C12 C 0.7216(7) 0.9503(5) 0.4269(6) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.793869 0.929528 0.461321 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5519(8) 1.2001(6) 0.2336(5) 0.076(2) Uani 1 1 d . . . . .
C14 C 0.9090(7) 0.4905(6) 0.6762(7) 0.080(2) Uani 1 1 d . . . . .
C15 C 0.9239(6) 0.3677(6) 0.6667(5) 0.0628(17) Uani 1 1 d . . . . .
C16 C 0.9836(6) 0.2758(6) 0.7413(6) 0.074(2) Uani 1 1 d . . . . .
H16 H 1.015238 0.290074 0.798566 0.088 Uiso 1 1 calc R U . . .
C17 C 0.9960(7) 0.1633(6) 0.7305(6) 0.080(2) Uani 1 1 d . . . . .
H17 H 1.035808 0.101758 0.781126 0.096 Uiso 1 1 calc R U . . .
C18 C 0.9504(7) 0.1404(6) 0.6463(6) 0.0705(19) Uani 1 1 d . . . . .
C19 C 0.8957(7) 0.2314(6) 0.5683(6) 0.074(2) Uani 1 1 d . . . . .
H19 H 0.868766 0.216553 0.508913 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8817(6) 0.3445(6) 0.5798(6) 0.0689(19) Uani 1 1 d . . . . .
H20 H 0.843440 0.405994 0.528342 0.083 Uiso 1 1 calc R U . . .
C21 C 0.9589(9) 0.0227(8) 0.6358(7) 0.093(3) Uani 1 1 d . . . . .
C22 C 0.6491(5) 0.3945(5) 0.7578(4) 0.0474(14) Uani 1 1 d . . . . .
C23 C 0.6891(6) 0.4079(5) 0.8502(5) 0.0568(16) Uani 1 1 d . . . . .
H23 H 0.694464 0.480966 0.856846 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7211(6) 0.3136(6) 0.9328(5) 0.0643(18) Uani 1 1 d . . . . .
H24 H 0.747169 0.323235 0.994811 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7139(6) 0.2044(5) 0.9223(5) 0.0598(17) Uani 1 1 d . . . . .
C26 C 0.6769(6) 0.1900(5) 0.8301(5) 0.0599(17) Uani 1 1 d . . . . .
H26 H 0.673901 0.116507 0.822621 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6438(6) 0.2854(5) 0.7478(5) 0.0516(15) Uani 1 1 d . . . . .
H27 H 0.618024 0.275585 0.685665 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7471(7) 0.1065(6) 1.0086(5) 0.075(2) Uani 1 1 d . . . . .
C29 C 0.3815(6) 0.4922(5) 0.6601(5) 0.0537(15) Uani 1 1 d . . . . .
C30 C 0.3642(6) 0.4135(5) 0.7618(5) 0.0523(15) Uani 1 1 d . . . . .
C31 C 0.3922(6) 0.4296(5) 0.8566(5) 0.0568(16) Uani 1 1 d . . . . .
H31 H 0.419563 0.494450 0.858376 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3804(7) 0.3508(6) 0.9496(5) 0.0678(19) Uani 1 1 d . . . . .
H32 H 0.398125 0.363085 1.013803 0.081 Uiso 1 1 calc R U . . .
C33 C 0.3423(7) 0.2548(7) 0.9458(6) 0.081(2) Uani 1 1 d . . . . .
C34 C 0.3105(8) 0.2367(7) 0.8510(7) 0.088(2) Uani 1 1 d . . . . .
H34 H 0.283466 0.171569 0.849634 0.106 Uiso 1 1 calc R U . . .
C35 C 0.3201(7) 0.3172(6) 0.7602(5) 0.0682(19) Uani 1 1 d . . . . .
H35 H 0.297013 0.307745 0.696824 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3367(10) 0.1680(9) 1.0414(8) 0.123(4) Uani 1 1 d . . . . .
Cl1A Cl 1.0099(9) 0.3759(5) 0.0490(5) 0.188(4) Uani 0.654(12) 1 d D U P A 1
Cl2A Cl 1.0057(8) 0.1440(5) 0.0930(7) 0.146(3) Uani 0.654(12) 1 d D U P A 1
Cl3A Cl 0.8513(7) 0.2973(5) 0.2159(6) 0.154(3) Uani 0.654(12) 1 d D U P A 1
C37A C 0.9953(13) 0.2629(10) 0.1493(10) 0.098(4) Uani 0.654(12) 1 d D U P A 1
H37A H 1.059841 0.245298 0.198714 0.117 Uiso 0.654(12) 1 calc R U P A 1
Cl1B Cl 0.116(2) 0.3599(16) 0.1157(18) 0.255(10) Uani 0.346(12) 1 d D U P A 2
Cl2B Cl 0.0373(17) 0.183(2) 0.0736(19) 0.224(9) Uani 0.346(12) 1 d D U P A 2
Cl3B Cl -0.1308(14) 0.354(2) 0.1696(17) 0.229(10) Uani 0.346(12) 1 d D U P A 2
C37B C 0.020(2) 0.272(2) 0.163(3) 0.189(9) Uani 0.346(12) 1 d D U P A 2
H37B H 0.043263 0.225948 0.233414 0.227 Uiso 0.346(12) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 2 0.0374
-1 -5 -3 0.0463
2 -5 0 0.0472
5 1 5 0.0738
-1 0 -1 0.0784
-1 1 5 0.0259
0 -1 -5 0.0268
-5 -3 0 0.0797
5 3 -1 0.0775
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 S1 C2 94.3(3) . . ?
C3 C2 C14 133.5(6) . . ?
C3 C2 S1 109.6(4) . . ?
C14 C2 S1 116.6(5) . . ?
C4 C1 C7 128.8(6) . . ?
C4 C1 S1 110.3(4) . . ?
C7 C1 S1 120.9(5) . . ?
C4 S2 C6 90.6(3) . . ?
C2 C3 C4 113.0(5) . . ?
C2 C3 C5 134.7(5) . . ?
C4 C3 C5 112.2(6) . . ?
C1 C4 C3 112.6(6) . . ?
C1 C4 S2 135.3(5) . . ?
C3 C4 S2 112.1(4) . . ?
C6 C5 C3 110.4(5) . . ?
C6 C5 C22 126.5(5) . . ?
C3 C5 C22 122.9(5) . . ?
C5 C6 C29 132.1(5) . . ?
C5 C6 S2 114.4(4) . . ?
C29 C6 S2 113.5(4) . . ?
C8 C7 C12 118.4(6) . . ?
C8 C7 C1 121.9(6) . . ?
C12 C7 C1 119.7(6) . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 C13 120.0(7) . . ?
C9 C10 C13 119.6(7) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
N1 C13 C10 179.3(9) . . ?
O1 C14 C2 120.9(7) . . ?
O1 C14 C15 120.7(7) . . ?
C2 C14 C15 118.3(6) . . ?
C16 C15 C20 119.1(7) . . ?
C16 C15 C14 121.1(7) . . ?
C20 C15 C14 119.8(6) . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 C21 121.7(7) . . ?
C19 C18 C21 118.4(7) . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C15 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N2 C21 C18 179.0(11) . . ?
C27 C22 C23 119.4(5) . . ?
C27 C22 C5 121.6(5) . . ?
C23 C22 C5 118.9(5) . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 C28 120.5(6) . . ?
C24 C25 C28 119.3(6) . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.4(6) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N3 C28 C25 179.7(10) . . ?
O2 C29 C30 120.7(6) . . ?
O2 C29 C6 119.0(5) . . ?
C30 C29 C6 120.2(5) . . ?
C31 C30 C35 119.1(6) . . ?
C31 C30 C29 122.7(5) . . ?
C35 C30 C29 118.1(6) . . ?
C30 C31 C32 121.1(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 C36 119.6(7) . . ?
C34 C33 C36 118.8(7) . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C30 120.7(7) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
N4 C36 C33 178.1(11) . . ?
Cl1A C37A Cl2A 107.4(7) . . ?
Cl1A C37A Cl3A 109.8(8) . . ?
Cl2A C37A Cl3A 108.5(8) . . ?
Cl1A C37A H37A 110.4 . . ?
Cl2A C37A H37A 110.4 . . ?
Cl3A C37A H37A 110.4 . . ?
Cl1B C37B Cl2B 105.2(16) . . ?
Cl1B C37B Cl3B 111.1(18) . . ?
Cl2B C37B Cl3B 109.2(17) . . ?
Cl1B C37B H37B 110.4 . . ?
Cl2B C37B H37B 110.4 . . ?
Cl3B C37B H37B 110.4 . . ?
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
S1 C1 1.700(7) . ?
S1 C2 1.718(6) . ?
O2 C29 1.210(7) . ?
N2 C21 1.137(10) . ?
C2 C3 1.398(9) . ?
C2 C14 1.474(9) . ?
C1 C4 1.402(8) . ?
C1 C7 1.485(8) . ?
N1 C13 1.138(8) . ?
O1 C14 1.214(9) . ?
S2 C4 1.717(7) . ?
S2 C6 1.750(5) . ?
N3 C28 1.130(8) . ?
C3 C4 1.418(7) . ?
C3 C5 1.449(8) . ?
N4 C36 1.132(10) . ?
C5 C6 1.368(8) . ?
C5 C22 1.489(7) . ?
C6 C29 1.486(9) . ?
C7 C8 1.372(9) . ?
C7 C12 1.390(9) . ?
C8 C9 1.397(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(10) . ?
C10 C13 1.456(9) . ?
C11 C12 1.385(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.488(10) . ?
C15 C16 1.383(9) . ?
C15 C20 1.385(9) . ?
C16 C17 1.373(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(9) . ?
C18 C21 1.445(11) . ?
C19 C20 1.381(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C27 1.380(8) . ?
C22 C23 1.386(8) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(9) . ?
C25 C28 1.442(9) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.477(8) . ?
C30 C31 1.370(8) . ?
C30 C35 1.401(8) . ?
C31 C32 1.385(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.365(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(10) . ?
C33 C36 1.448(10) . ?
C34 C35 1.370(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
Cl1A C37A 1.703(12) . ?
Cl2A C37A 1.730(13) . ?
Cl3A C37A 1.755(14) . ?
C37A H37A 0.9800 . ?
Cl1B C37B 1.70(2) . ?
Cl2B C37B 1.72(2) . ?
Cl3B C37B 1.74(2) . ?
C37B H37B 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C37B H37B N2 0.98 2.33 3.23(4) 151.7 2_656 yes
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
C1 S1 C2 C3 -3.3(5) . . . . ?
C1 S1 C2 C14 171.6(6) . . . . ?
C2 S1 C1 C4 2.0(5) . . . . ?
C2 S1 C1 C7 -176.9(5) . . . . ?
C14 C2 C3 C4 -170.0(8) . . . . ?
S1 C2 C3 C4 3.7(7) . . . . ?
C14 C2 C3 C5 13.6(13) . . . . ?
S1 C2 C3 C5 -172.8(6) . . . . ?
C7 C1 C4 C3 178.6(6) . . . . ?
S1 C1 C4 C3 -0.3(7) . . . . ?
C7 C1 C4 S2 0.6(11) . . . . ?
S1 C1 C4 S2 -178.3(4) . . . . ?
C2 C3 C4 C1 -2.2(8) . . . . ?
C5 C3 C4 C1 175.0(5) . . . . ?
C2 C3 C4 S2 176.2(5) . . . . ?
C5 C3 C4 S2 -6.5(6) . . . . ?
C6 S2 C4 C1 -176.8(7) . . . . ?
C6 S2 C4 C3 5.1(5) . . . . ?
C2 C3 C5 C6 -179.1(7) . . . . ?
C4 C3 C5 C6 4.5(7) . . . . ?
C2 C3 C5 C22 4.6(11) . . . . ?
C4 C3 C5 C22 -171.9(5) . . . . ?
C3 C5 C6 C29 177.5(6) . . . . ?
C22 C5 C6 C29 -6.3(10) . . . . ?
C3 C5 C6 S2 -0.6(6) . . . . ?
C22 C5 C6 S2 175.6(5) . . . . ?
C4 S2 C6 C5 -2.6(5) . . . . ?
C4 S2 C6 C29 178.9(5) . . . . ?
C4 C1 C7 C8 -8.9(10) . . . . ?
S1 C1 C7 C8 169.9(5) . . . . ?
C4 C1 C7 C12 171.5(6) . . . . ?
S1 C1 C7 C12 -9.8(9) . . . . ?
C12 C7 C8 C9 1.8(10) . . . . ?
C1 C7 C8 C9 -177.9(6) . . . . ?
C7 C8 C9 C10 0.3(11) . . . . ?
C8 C9 C10 C11 -1.8(11) . . . . ?
C8 C9 C10 C13 -179.0(6) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C13 C10 C11 C12 178.4(7) . . . . ?
C10 C11 C12 C7 1.0(11) . . . . ?
C8 C7 C12 C11 -2.4(11) . . . . ?
C1 C7 C12 C11 177.3(6) . . . . ?
C3 C2 C14 O1 -146.7(9) . . . . ?
S1 C2 C14 O1 40.0(11) . . . . ?
C3 C2 C14 C15 35.8(12) . . . . ?
S1 C2 C14 C15 -137.5(6) . . . . ?
O1 C14 C15 C16 32.2(13) . . . . ?
C2 C14 C15 C16 -150.3(7) . . . . ?
O1 C14 C15 C20 -145.2(9) . . . . ?
C2 C14 C15 C20 32.3(10) . . . . ?
C20 C15 C16 C17 -2.6(11) . . . . ?
C14 C15 C16 C17 180.0(7) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C16 C17 C18 C19 2.8(12) . . . . ?
C16 C17 C18 C21 -177.8(8) . . . . ?
C17 C18 C19 C20 -3.7(11) . . . . ?
C21 C18 C19 C20 176.9(7) . . . . ?
C18 C19 C20 C15 1.4(11) . . . . ?
C16 C15 C20 C19 1.7(11) . . . . ?
C14 C15 C20 C19 179.2(7) . . . . ?
C6 C5 C22 C27 58.1(9) . . . . ?
C3 C5 C22 C27 -126.2(6) . . . . ?
C6 C5 C22 C23 -117.7(7) . . . . ?
C3 C5 C22 C23 58.0(8) . . . . ?
C27 C22 C23 C24 -1.3(10) . . . . ?
C5 C22 C23 C24 174.6(6) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 0.9(10) . . . . ?
C23 C24 C25 C28 -179.9(7) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C28 C25 C26 C27 179.3(6) . . . . ?
C23 C22 C27 C26 0.8(9) . . . . ?
C5 C22 C27 C26 -175.1(6) . . . . ?
C25 C26 C27 C22 0.6(10) . . . . ?
C5 C6 C29 O2 -153.2(7) . . . . ?
S2 C6 C29 O2 24.9(8) . . . . ?
C5 C6 C29 C30 27.6(10) . . . . ?
S2 C6 C29 C30 -154.2(5) . . . . ?
O2 C29 C30 C31 -140.3(7) . . . . ?
C6 C29 C30 C31 38.8(9) . . . . ?
O2 C29 C30 C35 41.2(9) . . . . ?
C6 C29 C30 C35 -139.7(6) . . . . ?
C35 C30 C31 C32 1.6(10) . . . . ?
C29 C30 C31 C32 -176.8(6) . . . . ?
C30 C31 C32 C33 1.2(11) . . . . ?
C31 C32 C33 C34 -2.5(12) . . . . ?
C31 C32 C33 C36 176.2(8) . . . . ?
C32 C33 C34 C35 1.0(13) . . . . ?
C36 C33 C34 C35 -177.7(9) . . . . ?
C33 C34 C35 C30 1.9(12) . . . . ?
C31 C30 C35 C34 -3.2(11) . . . . ?
C29 C30 C35 C34 175.3(7) . . . . ?
