#------------------------------------------------------------------------------
#$Date: 2024-10-18 00:09:40 +0200 (Fri 18 de Oct de 2024) $
#$Revision: 295526 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/28/1572882.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_1572882
loop_
_publ_author_name
'Bezboruah, Jasmine'
'Khator, Kanha Ram'
'Gayen, Sayantan'
'Sanke, Devendra Mayurdhwaj'
'Mahapatra, Biplab'
'Sahoo, Anshuman'
'Nayak, Amlandeep'
'Reddy, Chilla Malla'
'Senanayak, Satyaprasad'
'Zade, Sanjio S.'
_publ_section_title
;
 Pyrazinoquinoxaline derivatives for flexible electronic devices: effect
 of mechanical properties of the crystals on device durability
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04157G
_journal_year                    2024
_chemical_formula_moiety         'C38 H22 N4 S4'
_chemical_formula_sum            'C38 H22 N4 S4'
_chemical_formula_weight         662.84
_chemical_name_systematic
5,10-diphenyl-2,3,7,8-tetra(thiophen-2-yl)pyrazino[2,3-g]quinoxaline
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-07-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-08 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0664(2)
_cell_length_b                   18.6023(2)
_cell_length_c                   7.63310(10)
_cell_measurement_reflns_used    10201
_cell_measurement_temperature    273.00(10)
_cell_measurement_theta_max      68.0120
_cell_measurement_theta_min      3.1150
_cell_volume                     3097.57(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  28.00   0.50    0.50    --   41.33 -21.00 -60.00  116
  2  ω    -26.00  65.00   0.50    0.50    --   41.33 -65.00 -30.00  182
  3  ω     32.00 110.00   0.50    4.50    --   96.67-122.00 -48.00  156
  4  ω     27.00 127.00   0.50    4.50    --   96.67 -87.00 120.00  200
  5  ω     47.00 109.00   0.50    0.50    --   41.33-151.00 150.00  124
  6  ω     47.00 130.00   0.50    4.50    --   96.67-151.00 150.00  166
  7  ω     29.00  68.00   0.50    4.50    --   96.67 -59.00 120.00   78
  8  ω     30.00  57.00   0.50    4.50    --   96.67 -50.00 150.00   54
  9  ω     30.00 109.00   0.50    4.50    --   96.67-117.00 150.00  158
 10  ω     30.00  57.00   0.50    4.50    --   96.67 -50.00  30.00   54
 11  ω     28.00 105.00   0.50    4.50    --   96.67 -77.00 -30.00  154
 12  ω     83.00 164.00   0.50    4.50    --   96.67  33.00 120.00  162
 13  ω    105.00 170.00   0.50    4.50    --   96.67  96.00  60.00  130
 14  ω     99.00 164.00   0.50    4.50    --   96.67 117.00   0.00  130
 15  ω     96.00 163.00   0.50    4.50    --   96.67 122.00  32.00  134
 16  ω     78.00 163.00   0.50    4.50    --   96.67  50.00-180.00  170
 17  ω     28.00 105.00   0.50    4.50    --   96.67 -77.00 -90.00  154
 18  ω     29.00  68.00   0.50    4.50    --   96.67 -59.00 -60.00   78
 19  ω     29.00  68.00   0.50    4.50    --   96.67 -59.00 -30.00   78
 20  ω     29.00  68.00   0.50    4.50    --   96.67 -59.00-180.00   78
 21  ω     15.00 110.00   0.50    0.50    --   41.33  77.00   0.00  190
 22  ω     15.00 110.00   0.50    0.50    --   41.33  77.00  60.00  190
 23  ω    -24.00  35.00   0.50    0.50    --  -41.33  11.00 120.00  118
 24  ω    -47.00 -15.00   0.50    4.50    --  -82.50  42.00  60.00   64
 25  ω    -85.00 -10.00   0.50    0.50    --  -41.33 122.00  32.00  150
 26  ω    -47.00 -15.00   0.50    4.50    --  -82.50  42.00 -90.00   64
 27  ω    -47.00 -15.00   0.50    4.50    --  -82.50  42.00-150.00   64
 28  ω    -47.00 -15.00   0.50    4.50    --  -82.50  42.00-180.00   64
 29  ω   -105.00 -25.00   0.50    0.50    --  -41.33 151.00-166.00  160
 30  ω   -109.00 -28.00   0.50    0.50    --  -41.33 -32.00  90.00  162
 31  ω   -110.00 -55.00   0.50    0.50    --  -41.33-151.00 150.00  110
 32  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00  60.00  182
 33  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00-120.00  182
 34  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00-180.00  182
 35  ω   -108.00 -21.00   0.50    0.50    --  -41.33 -54.00 -90.00  174
 36  ω   -117.00  -5.00   0.50    0.50    --  -41.33 -11.00 -90.00  224
 37  ω   -149.00 -75.00   0.50    4.50    --  -82.50-122.00 -48.00  148
 38  ω   -149.00 -55.00   0.50    4.50    --  -82.50-151.00 150.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111237000
_diffrn_orient_matrix_UB_12      -0.0816616000
_diffrn_orient_matrix_UB_13      0.0153131000
_diffrn_orient_matrix_UB_21      0.0661484000
_diffrn_orient_matrix_UB_22      0.0109807000
_diffrn_orient_matrix_UB_23      -0.0367329000
_diffrn_orient_matrix_UB_31      0.0221221000
_diffrn_orient_matrix_UB_32      0.0082607000
_diffrn_orient_matrix_UB_33      0.2002160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14057
_diffrn_reflns_theta_full        68.10
_diffrn_reflns_theta_max         68.10
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_recrystallization_method 'Slow evaporation of solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0756P)²+1.6178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                2548
_reflns_number_total             2809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc04157g4.cif
_cod_data_source_block           jb_j22
_cod_database_code               1572882
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     @RT
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: S1B(0.7995) S2B(0.2005)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2A(H2A), C4(H4), C2(H2), C3(H3), C3A(H3A), C4A(H4A), C4B(H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.879
_oxdiff_exptl_absorpt_empirical_full_min 0.641
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.64777(2) 0.33429(3) 0.85716(7) 0.0576(2) Uani 1 1 d . . .
N1B N 0.56144(6) 0.71056(7) 0.72825(18) 0.0378(3) Uani 1 1 d . . .
N1A N 0.56349(6) 0.45377(7) 0.77186(18) 0.0394(3) Uani 1 1 d . . .
C8 C 0.53265(7) 0.64693(8) 0.7505(2) 0.0348(3) Uani 1 1 d . . .
C7 C 0.56659(7) 0.58245(8) 0.7633(2) 0.0347(3) Uani 1 1 d . . .
C6 C 0.63432(7) 0.58274(8) 0.7770(2) 0.0358(4) Uani 1 1 d . . .
C9 C 0.53273(7) 0.51795(8) 0.7600(2) 0.0350(4) Uani 1 1 d . . .
C10 C 0.53324(8) 0.39277(9) 0.7589(2) 0.0398(4) Uani 1 1 d . . .
C11 C 0.53094(8) 0.77096(9) 0.7281(2) 0.0397(4) Uani 1 1 d . . .
C1 C 0.66912(8) 0.63106(9) 0.8901(2) 0.0436(4) Uani 1 1 d . . .
H1 H 0.6497 0.6629 0.9575 0.052 Uiso 1 1 calc R . .
C5 C 0.66456(8) 0.53572(9) 0.6766(2) 0.0443(4) Uani 1 1 d . . .
H5 H 0.6421 0.5033 0.6000 0.053 Uiso 1 1 calc R . .
C1A C 0.57213(9) 0.32841(9) 0.7593(2) 0.0431(4) Uani 1 1 d . . .
C2A C 0.56134(10) 0.26330(10) 0.6780(3) 0.0522(5) Uani 1 1 d . . .
H2A H 0.5234 0.2499 0.6164 0.063 Uiso 1 1 calc R . .
C1B C 0.56247(9) 0.83533(9) 0.6762(3) 0.0494(5) Uani 1 1 d . . .
C4 C 0.72781(9) 0.53720(11) 0.6907(3) 0.0557(5) Uani 1 1 d . . .
H4 H 0.7476 0.5056 0.6236 0.067 Uiso 1 1 calc R . .
C2 C 0.73233(9) 0.63192(11) 0.9026(3) 0.0581(5) Uani 1 1 d . . .
H2 H 0.7552 0.6643 0.9784 0.070 Uiso 1 1 calc R . .
C3 C 0.76160(9) 0.58502(11) 0.8031(3) 0.0626(6) Uani 1 1 d . . .
H3 H 0.8041 0.5857 0.8120 0.075 Uiso 1 1 calc R . .
C3A C 0.61281(12) 0.21877(11) 0.6965(3) 0.0628(6) Uani 1 1 d . . .
H3A H 0.6128 0.1728 0.6486 0.075 Uiso 1 1 calc R . .
C4A C 0.66259(12) 0.24955(12) 0.7913(3) 0.0666(6) Uani 1 1 d . . .
H4A H 0.7005 0.2271 0.8175 0.080 Uiso 1 1 calc R . .
C4B C 0.64300(16) 0.91407(16) 0.6093(5) 0.0892(9) Uani 1 1 d . . .
H4B H 0.6800 0.9369 0.6012 0.107 Uiso 1 1 calc R . .
C3B C 0.5894(2) 0.94212(15) 0.5418(6) 0.1054(12) Uani 1 1 d . . .
S1B S 0.63943(4) 0.83698(5) 0.70695(12) 0.0752(3) Uani 0.80 1 d P . .
C2B C 0.5357(6) 0.8993(6) 0.5863(18) 0.097(4) Uani 1 1 d . . .
S2B S 0.5311(8) 0.9041(7) 0.549(2) 0.077(2) Uani 0.20 1 d P . .
H3B H 0.5858(18) 0.983(2) 0.481(6) 0.133(14) Uiso 1 1 d . . .
H2B H 0.497(3) 0.897(3) 0.520(8) 0.19(3) Uiso 1 1 d . . .
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'
N N 0.0311 0.0180 '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
C4A S1A C1A 91.70(10) . . ?
C11 N1B C8 119.67(14) . . ?
C10 N1A C9 120.47(15) . . ?
N1B C8 C8 118.89(9) . 2_656 ?
N1B C8 C7 119.59(14) . . ?
C7 C8 C8 121.42(9) . 2_656 ?
C8 C7 C6 121.41(14) . . ?
C8 C7 C9 116.59(14) . . ?
C9 C7 C6 121.99(13) . . ?
C1 C6 C7 120.10(15) . . ?
C1 C6 C5 118.64(16) . . ?
C5 C6 C7 121.26(15) . . ?
N1A C9 C7 118.94(14) . . ?
N1A C9 C9 119.33(9) . 2_656 ?
C7 C9 C9 121.70(9) . 2_656 ?
N1A C10 C10 120.14(10) . 2_656 ?
N1A C10 C1A 114.38(15) . . ?
C10 C10 C1A 125.46(10) 2_656 . ?
N1B C11 C11 120.00(10) . 2_656 ?
N1B C11 C1B 115.81(15) . . ?
C11 C11 C1B 124.16(10) 2_656 . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.38(18) . . ?
C2 C1 H1 119.8 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.30(18) . . ?
C4 C5 H5 119.9 . . ?
C10 C1A S1A 118.33(13) . . ?
C2A C1A S1A 110.12(14) . . ?
C2A C1A C10 131.18(18) . . ?
C1A C2A H2A 123.3 . . ?
C1A C2A C3A 113.4(2) . . ?
C3A C2A H2A 123.3 . . ?
C11 C1B S1B 119.17(14) . . ?
C11 C1B S2B 127.0(6) . . ?
S1B C1B S2B 112.6(6) . . ?
C2B C1B C11 128.2(6) . . ?
C2B C1B S1B 112.4(6) . . ?
C2B C1B S2B 6.9(11) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.47(19) . . ?
C3 C4 H4 119.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.35(19) . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.86(18) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2A C3A H3A 123.6 . . ?
C4A C3A C2A 112.76(19) . . ?
C4A C3A H3A 123.6 . . ?
S1A C4A H4A 124.0 . . ?
C3A C4A S1A 112.00(17) . . ?
C3A C4A H4A 124.0 . . ?
C3B C4B H4B 122.4 . . ?
C3B C4B S1B 115.1(2) . . ?
S1B C4B H4B 122.4 . . ?
C4B C3B C2B 113.0(5) . . ?
C4B C3B S2B 122.0(6) . . ?
C4B C3B H3B 123(3) . . ?
C2B C3B H3B 124(3) . . ?
S2B C3B C2B 11.6(11) . . ?
S2B C3B H3B 115(3) . . ?
C4B S1B C1B 94.01(15) . . ?
C1B C2B C3B 105.1(8) . . ?
C1B C2B H2B 120(4) . . ?
C3B C2B H2B 126(4) . . ?
C1B S2B H2B 110(4) . . ?
C3B S2B C1B 95.7(10) . . ?
C3B S2B H2B 154(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
S1A C1A 1.726(2) . ?
S1A C4A 1.701(2) . ?
N1B C8 1.366(2) . ?
N1B C11 1.310(2) . ?
N1A C9 1.370(2) . ?
N1A C10 1.313(2) . ?
C8 C8 1.440(3) 2_656 ?
C8 C7 1.410(2) . ?
C7 C6 1.483(2) . ?
C7 C9 1.412(2) . ?
C6 C1 1.394(2) . ?
C6 C5 1.397(2) . ?
C9 C9 1.429(3) 2_656 ?
C10 C10 1.453(3) 2_656 ?
C10 C1A 1.473(2) . ?
C11 C11 1.454(3) 2_656 ?
C11 C1B 1.469(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(3) . ?
C1A C2A 1.365(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.395(3) . ?
C1B S1B 1.679(2) . ?
C1B C2B 1.454(11) . ?
C1B S2B 1.692(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.349(4) . ?
C4A H4A 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.324(5) . ?
C4B S1B 1.624(3) . ?
C3B C2B 1.509(13) . ?
C3B S2B 1.476(19) . ?
C3B H3B 0.88(4) . ?
C2B H2B 0.93(6) . ?
S2B H2B 0.77(6) . ?
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
S1A C1A C2A C3A 0.8(2) . . . . ?
N1B C8 C7 C6 8.2(2) . . . . ?
N1B C8 C7 C9 -170.99(14) . . . . ?
N1B C11 C1B S1B -26.2(2) . . . . ?
N1B C11 C1B C2B 148.9(7) . . . . ?
N1B C11 C1B S2B 140.3(7) . . . . ?
N1A C10 C1A S1A 24.23(19) . . . . ?
N1A C10 C1A C2A -147.98(19) . . . . ?
C8 N1B C11 C11 7.2(3) . . . 2_656 ?
C8 N1B C11 C1B -170.91(15) . . . . ?
C8 C8 C7 C6 -175.69(17) 2_656 . . . ?
C8 C8 C7 C9 5.2(3) 2_656 . . . ?
C8 C7 C6 C1 44.2(2) . . . . ?
C8 C7 C6 C5 -135.13(17) . . . . ?
C8 C7 C9 N1A 179.93(14) . . . . ?
C8 C7 C9 C9 1.6(3) . . . 2_656 ?
C7 C6 C1 C2 -179.58(16) . . . . ?
C7 C6 C5 C4 179.62(15) . . . . ?
C6 C7 C9 N1A 0.8(2) . . . . ?
C6 C7 C9 C9 -177.56(17) . . . 2_656 ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C9 N1A C10 C10 -3.3(3) . . . 2_656 ?
C9 N1A C10 C1A 175.20(14) . . . . ?
C9 C7 C6 C1 -136.73(16) . . . . ?
C9 C7 C6 C5 44.0(2) . . . . ?
C10 N1A C9 C7 -176.04(14) . . . . ?
C10 N1A C9 C9 2.3(3) . . . 2_656 ?
C10 C10 C1A S1A -157.40(18) 2_656 . . . ?
C10 C10 C1A C2A 30.4(3) 2_656 . . . ?
C10 C1A C2A C3A 173.53(19) . . . . ?
C11 N1B C8 C8 8.3(3) . . . 2_656 ?
C11 N1B C8 C7 -175.50(15) . . . . ?
C11 C11 C1B S1B 155.82(19) 2_656 . . . ?
C11 C11 C1B C2B -29.1(8) 2_656 . . . ?
C11 C11 C1B S2B -37.7(7) 2_656 . . . ?
C11 C1B S1B C4B 174.72(18) . . . . ?
C11 C1B C2B C3B -171.4(4) . . . . ?
C11 C1B S2B C3B -174.9(3) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C5 C6 C1 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C1A S1A C4A C3A 1.17(19) . . . . ?
C1A C2A C3A C4A 0.0(3) . . . . ?
C2A C3A C4A S1A -0.9(3) . . . . ?
C4A S1A C1A C10 -174.89(15) . . . . ?
C4A S1A C1A C2A -1.12(16) . . . . ?
C4B C3B C2B C1B -6.0(10) . . . . ?
C4B C3B S2B C1B 6.3(10) . . . . ?
C3B C4B S1B C1B -2.7(3) . . . . ?
S1B C1B C2B C3B 4.0(9) . . . . ?
S1B C1B S2B C3B -7.6(9) . . . . ?
S1B C4B C3B C2B 5.7(7) . . . . ?
S1B C4B C3B S2B -2.6(9) . . . . ?
C2B C1B S1B C4B -1.1(6) . . . . ?
C2B C1B S2B C3B 83(9) . . . . ?
C2B C3B S2B C1B -35(4) . . . . ?
S2B C1B S1B C4B 6.4(6) . . . . ?
S2B C1B C2B C3B -89(10) . . . . ?
S2B C3B C2B C1B 137(5) . . . . ?
