#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201782.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_7201782
loop_
_publ_author_name
'Qi, Ting'
'Liu, Yunqi'
'Qiu, Wenfeng'
'Zhang, Hengjun'
'Gao, Xike'
'Liu, Ying'
'Lu, Kun'
'Du, Chunyan'
'Yu, Gui'
'Zhu, Daoben'
_publ_section_title
;
 Synthesis and properties of fluorene or carbazole-based and
 dicyanovinyl-capped n-type organic semiconductors
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1131
_journal_paper_doi               10.1039/b715920j
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C41 H36 N4 S2'
_chemical_formula_weight         648.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.497(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.557(10)
_cell_length_b                   15.363(5)
_cell_length_c                   13.991(5)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      2.27
_cell_volume                     7134(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1593
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20281
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                2807
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715920j.txt
_cod_data_source_block           70515c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
S1 S 0.04222(3) 0.04425(6) 0.36818(8) 0.0536(3) Uani 1 1 d . . .
S2 S 0.24643(3) 0.61432(7) 0.36939(8) 0.0554(3) Uani 1 1 d . . .
N1 N -0.05410(14) 0.1209(3) 0.3806(3) 0.0958(14) Uani 1 1 d . . .
N2 N -0.11512(12) -0.1261(3) 0.3786(3) 0.0932(14) Uani 1 1 d . . .
N3 N 0.19064(12) 0.8111(3) 0.3629(3) 0.0846(13) Uani 1 1 d . . .
N4 N 0.28921(13) 0.9897(3) 0.3864(3) 0.1047(16) Uani 1 1 d . . .
C1 C -0.05099(13) 0.0478(3) 0.3772(3) 0.0627(12) Uani 1 1 d . . .
C2 C -0.04858(13) -0.0442(3) 0.3748(3) 0.0551(11) Uani 1 1 d . . .
C3 C -0.08584(15) -0.0895(3) 0.3761(3) 0.0665(13) Uani 1 1 d . . .
C4 C -0.01451(12) -0.0897(3) 0.3720(3) 0.0554(11) Uani 1 1 d . . .
H4A H -0.0181 -0.1498 0.3702 0.066 Uiso 1 1 calc R . .
C5 C 0.02606(13) -0.0623(3) 0.3712(3) 0.0507(11) Uani 1 1 d . . .
C6 C 0.05818(13) -0.1178(3) 0.3715(3) 0.0659(12) Uani 1 1 d . . .
H6A H 0.0556 -0.1780 0.3721 0.079 Uiso 1 1 calc R . .
C7 C 0.09488(13) -0.0761(3) 0.3708(3) 0.0610(12) Uani 1 1 d . . .
H7A H 0.1191 -0.1055 0.3715 0.073 Uiso 1 1 calc R . .
C8 C 0.09163(11) 0.0132(3) 0.3689(3) 0.0479(10) Uani 1 1 d . . .
C9 C 0.12361(12) 0.0769(3) 0.3661(3) 0.0464(10) Uani 1 1 d . . .
C10 C 0.16323(12) 0.0499(3) 0.3656(3) 0.0556(11) Uani 1 1 d . . .
H10A H 0.1687 -0.0093 0.3640 0.067 Uiso 1 1 calc R . .
C11 C 0.19450(12) 0.1085(3) 0.3676(3) 0.0561(11) Uani 1 1 d . . .
H11A H 0.2209 0.0891 0.3703 0.067 Uiso 1 1 calc R . .
C12 C 0.18580(11) 0.1970(2) 0.3653(3) 0.0429(10) Uani 1 1 d . . .
C13 C 0.14618(11) 0.2260(2) 0.3627(3) 0.0447(10) Uani 1 1 d . . .
C14 C 0.11553(11) 0.1667(3) 0.3642(3) 0.0491(10) Uani 1 1 d . . .
H14A H 0.0893 0.1862 0.3639 0.059 Uiso 1 1 calc R . .
C15 C 0.21229(11) 0.2709(2) 0.3686(3) 0.0437(10) Uani 1 1 d . . .
C16 C 0.25402(11) 0.2754(3) 0.3733(3) 0.0513(11) Uani 1 1 d . . .
H16A H 0.2693 0.2247 0.3743 0.062 Uiso 1 1 calc R . .
C17 C 0.27224(11) 0.3550(3) 0.3764(3) 0.0527(11) Uani 1 1 d . . .
H17A H 0.3001 0.3578 0.3797 0.063 Uiso 1 1 calc R . .
C18 C 0.25014(11) 0.4331(3) 0.3748(3) 0.0452(10) Uani 1 1 d . . .
C19 C 0.20821(11) 0.4269(3) 0.3697(3) 0.0473(10) Uani 1 1 d . . .
H19A H 0.1928 0.4773 0.3689 0.057 Uiso 1 1 calc R . .
C20 C 0.18959(10) 0.3468(3) 0.3659(3) 0.0435(10) Uani 1 1 d . . .
C21 C 0.27156(11) 0.5161(2) 0.3795(3) 0.0469(10) Uani 1 1 d . . .
C22 C 0.31211(12) 0.5300(3) 0.3929(3) 0.0658(13) Uani 1 1 d . . .
H22A H 0.3309 0.4852 0.4003 0.079 Uiso 1 1 calc R . .
C23 C 0.32265(12) 0.6173(3) 0.3945(3) 0.0665(13) Uani 1 1 d . . .
H23A H 0.3492 0.6363 0.4023 0.080 Uiso 1 1 calc R . .
C24 C 0.29048(11) 0.6729(3) 0.3837(3) 0.0501(10) Uani 1 1 d . . .
C25 C 0.29493(12) 0.7645(3) 0.3867(3) 0.0566(11) Uani 1 1 d . . .
H25A H 0.3215 0.7837 0.3947 0.068 Uiso 1 1 calc R . .
C26 C 0.26722(13) 0.8287(3) 0.3798(3) 0.0567(11) Uani 1 1 d . . .
C27 C 0.22456(15) 0.8162(3) 0.3690(3) 0.0597(12) Uani 1 1 d . . .
C28 C 0.27985(14) 0.9185(4) 0.3840(3) 0.0721(14) Uani 1 1 d . . .
C29 C 0.14448(10) 0.3259(2) 0.3578(3) 0.0421(9) Uani 1 1 d . . .
C30 C 0.12357(10) 0.3570(2) 0.2572(3) 0.0537(11) Uani 1 1 d . . .
H30A H 0.1299 0.4181 0.2508 0.064 Uiso 1 1 calc R . .
H30B H 0.1357 0.3257 0.2084 0.064 Uiso 1 1 calc R . .
C31 C 0.07824(11) 0.3468(3) 0.2336(3) 0.0663(12) Uani 1 1 d . A .
H31A H 0.0709 0.2884 0.2509 0.080 Uiso 1 1 calc R . .
H31B H 0.0654 0.3874 0.2725 0.080 Uiso 1 1 calc R . .
C32 C 0.06233(12) 0.3624(3) 0.1279(3) 0.0828(16) Uani 1 1 d . . .
C33 C 0.01600(16) 0.3498(4) 0.1086(4) 0.121(2) Uani 0.290(11) 1 d PDU A 1
H33A H 0.0100 0.2881 0.1035 0.145 Uiso 0.290(11) 1 calc PR A 1
H33B H 0.0044 0.3726 0.1631 0.145 Uiso 0.290(11) 1 calc PR A 1
C34 C -0.0037(5) 0.3960(10) 0.0151(8) 0.085(7) Uani 0.290(11) 1 d PDU A 1
H34A H -0.0321 0.4074 0.0160 0.102 Uiso 0.290(11) 1 calc PR A 1
H34B H 0.0099 0.4501 0.0045 0.102 Uiso 0.290(11) 1 calc PR A 1
C35 C 0.0026(8) 0.3270(14) -0.0606(17) 0.092(8) Uani 0.290(11) 1 d PDU A 1
H35A H -0.0074 0.3486 -0.1240 0.138 Uiso 0.290(11) 1 calc PR A 1
H35B H -0.0117 0.2749 -0.0487 0.138 Uiso 0.290(11) 1 calc PR A 1
H35C H 0.0308 0.3144 -0.0565 0.138 Uiso 0.290(11) 1 calc PR A 1
C33' C 0.01600(16) 0.3498(4) 0.1086(4) 0.121(2) Uani 0.710(11) 1 d PDU A 2
H33C H 0.0033 0.4061 0.1134 0.145 Uiso 0.710(11) 1 calc PR A 2
H33D H 0.0082 0.3130 0.1591 0.145 Uiso 0.710(11) 1 calc PR A 2
C34' C -0.0009(3) 0.3084(6) 0.0074(6) 0.133(4) Uani 0.710(11) 1 d PDU A 2
H34C H 0.0136 0.2556 -0.0035 0.159 Uiso 0.710(11) 1 calc PR A 2
H34D H -0.0293 0.2949 0.0035 0.159 Uiso 0.710(11) 1 calc PR A 2
C35' C 0.0061(4) 0.3794(9) -0.0664(9) 0.186(6) Uani 0.710(11) 1 d PDU A 2
H35D H -0.0033 0.3589 -0.1306 0.279 Uiso 0.710(11) 1 calc PR A 2
H35E H 0.0343 0.3925 -0.0603 0.279 Uiso 0.710(11) 1 calc PR A 2
H35F H -0.0085 0.4310 -0.0542 0.279 Uiso 0.710(11) 1 calc PR A 2
C36 C 0.12447(10) 0.3652(2) 0.4389(3) 0.0484(10) Uani 1 1 d . . .
H36A H 0.1248 0.4281 0.4325 0.058 Uiso 1 1 calc R . .
H36B H 0.0965 0.3470 0.4299 0.058 Uiso 1 1 calc R . .
C37 C 0.14316(11) 0.3419(2) 0.5407(3) 0.0522(11) Uani 1 1 d . . .
H37A H 0.1699 0.3670 0.5536 0.063 Uiso 1 1 calc R . .
H37B H 0.1459 0.2792 0.5458 0.063 Uiso 1 1 calc R . .
C38 C 0.11850(12) 0.3739(3) 0.6168(3) 0.0680(12) Uani 1 1 d . . .
H38A H 0.1154 0.4365 0.6101 0.082 Uiso 1 1 calc R . .
H38B H 0.0918 0.3484 0.6031 0.082 Uiso 1 1 calc R . .
C39 C 0.13532(13) 0.3541(3) 0.7194(3) 0.0697(13) Uani 1 1 d . . .
H39A H 0.1600 0.3871 0.7367 0.084 Uiso 1 1 calc R . .
H39B H 0.1423 0.2928 0.7245 0.084 Uiso 1 1 calc R . .
C40 C 0.10700(16) 0.3746(4) 0.7915(4) 0.1029(18) Uani 1 1 d . . .
H40A H 0.0992 0.4354 0.7846 0.124 Uiso 1 1 calc R . .
H40B H 0.0828 0.3400 0.7755 0.124 Uiso 1 1 calc R . .
C41 C 0.12434(16) 0.3579(4) 0.8961(4) 0.1146(19) Uani 1 1 d . . .
H41A H 0.1046 0.3720 0.9367 0.172 Uiso 1 1 calc R . .
H41B H 0.1478 0.3934 0.9135 0.172 Uiso 1 1 calc R . .
H41C H 0.1316 0.2976 0.9042 0.172 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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_
_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
C8 S1 C5 92.4(2) . . ?
C24 S2 C21 92.67(19) . . ?
N1 C1 C2 177.6(5) . . ?
C4 C2 C1 124.9(4) . . ?
C4 C2 C3 119.6(4) . . ?
C1 C2 C3 115.5(4) . . ?
N2 C3 C2 178.8(5) . . ?
C2 C4 C5 131.5(4) . . ?
C2 C4 H4A 114.3 . . ?
C5 C4 H4A 114.3 . . ?
C6 C5 C4 124.5(4) . . ?
C6 C5 S1 109.8(3) . . ?
C4 C5 S1 125.7(3) . . ?
C5 C6 C7 114.2(4) . . ?
C5 C6 H6A 122.9 . . ?
C7 C6 H6A 122.9 . . ?
C8 C7 C6 113.1(4) . . ?
C8 C7 H7A 123.5 . . ?
C6 C7 H7A 123.5 . . ?
C7 C8 C9 127.9(4) . . ?
C7 C8 S1 110.5(3) . . ?
C9 C8 S1 121.7(3) . . ?
C10 C9 C14 118.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C14 C9 C8 121.3(3) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 C15 130.1(3) . . ?
C13 C12 C15 109.3(3) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 C29 129.7(3) . . ?
C12 C13 C29 110.4(3) . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
C20 C15 C16 120.2(4) . . ?
C20 C15 C12 109.1(3) . . ?
C16 C15 C12 130.7(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 C21 123.1(4) . . ?
C17 C18 C21 119.2(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 C29 128.7(3) . . ?
C15 C20 C29 111.0(3) . . ?
C22 C21 C18 128.2(4) . . ?
C22 C21 S2 109.9(3) . . ?
C18 C21 S2 121.9(3) . . ?
C21 C22 C23 113.7(4) . . ?
C21 C22 H22A 123.2 . . ?
C23 C22 H22A 123.2 . . ?
C24 C23 C22 114.0(4) . . ?
C24 C23 H23A 123.0 . . ?
C22 C23 H23A 123.0 . . ?
C23 C24 C25 122.7(4) . . ?
C23 C24 S2 109.7(3) . . ?
C25 C24 S2 127.6(3) . . ?
C26 C25 C24 131.0(4) . . ?
C26 C25 H25A 114.5 . . ?
C24 C25 H25A 114.5 . . ?
C25 C26 C27 125.3(4) . . ?
C25 C26 C28 120.1(4) . . ?
C27 C26 C28 114.6(4) . . ?
N3 C27 C26 175.9(5) . . ?
N4 C28 C26 178.9(6) . . ?
C36 C29 C20 113.6(3) . . ?
C36 C29 C13 112.4(3) . . ?
C20 C29 C13 100.1(3) . . ?
C36 C29 C30 111.3(3) . . ?
C20 C29 C30 108.1(3) . . ?
C13 C29 C30 110.8(3) . . ?
C31 C30 C29 118.0(3) . . ?
C31 C30 H30A 107.8 . . ?
C29 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C29 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C30 113.2(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 110.5(4) . . ?
C34 C33 C32 112.5(8) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 100.4(13) . . ?
C35 C34 H34A 111.7 . . ?
C33 C34 H34A 111.7 . . ?
C35 C34 H34B 111.7 . . ?
C33 C34 H34B 111.7 . . ?
H34A C34 H34B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35' C34' H34C 110.9 . . ?
C35' C34' H34D 110.9 . . ?
H34C C34' H34D 108.9 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C37 C36 C29 116.1(3) . . ?
C37 C36 H36A 108.3 . . ?
C29 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C29 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 C38 112.9(3) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 116.0(3) . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 114.3(4) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 114.7(4) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 C8 1.724(4) . ?
S1 C5 1.727(4) . ?
S2 C24 1.717(4) . ?
S2 C21 1.724(4) . ?
N1 C1 1.130(5) . ?
N2 C3 1.137(5) . ?
N3 C27 1.131(5) . ?
N4 C28 1.136(5) . ?
C1 C2 1.415(6) . ?
C2 C4 1.346(5) . ?
C2 C3 1.433(6) . ?
C4 C5 1.427(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(5) . ?
C6 C7 1.390(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.458(5) . ?
C9 C10 1.394(5) . ?
C9 C14 1.404(5) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(5) . ?
C12 C15 1.438(5) . ?
C13 C14 1.377(4) . ?
C13 C29 1.537(5) . ?
C14 H14A 0.9300 . ?
C15 C20 1.390(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.366(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.409(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.402(5) . ?
C18 C21 1.460(5) . ?
C19 C20 1.378(5) . ?
C19 H19A 0.9300 . ?
C20 C29 1.535(5) . ?
C21 C22 1.363(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.416(5) . ?
C25 C26 1.350(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.430(6) . ?
C26 C28 1.442(6) . ?
C29 C36 1.525(5) . ?
C29 C30 1.553(5) . ?
C30 C31 1.516(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.515(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.550(6) . ?
C33 C34 1.548(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.536(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34' C35' 1.544(9) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36 C37 1.512(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.523(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.494(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.518(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.515(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
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
N1 C1 C2 C4 -157(14) . . . . ?
N1 C1 C2 C3 23(14) . . . . ?
C4 C2 C3 N2 57(28) . . . . ?
C1 C2 C3 N2 -123(28) . . . . ?
C1 C2 C4 C5 0.4(7) . . . . ?
C3 C2 C4 C5 -179.2(4) . . . . ?
C2 C4 C5 C6 177.6(4) . . . . ?
C2 C4 C5 S1 -3.2(6) . . . . ?
C8 S1 C5 C6 -0.7(3) . . . . ?
C8 S1 C5 C4 -179.9(3) . . . . ?
C4 C5 C6 C7 -179.9(4) . . . . ?
S1 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C6 C7 C8 S1 0.0(5) . . . . ?
C5 S1 C8 C7 0.4(3) . . . . ?
C5 S1 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
S1 C8 C9 C10 -179.2(3) . . . . ?
C7 C8 C9 C14 179.8(4) . . . . ?
S1 C8 C9 C14 1.0(5) . . . . ?
C14 C9 C10 C11 2.9(6) . . . . ?
C8 C9 C10 C11 -176.9(3) . . . . ?
C9 C10 C11 C12 -3.1(6) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C10 C11 C12 C15 178.5(4) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C15 C12 C13 C14 -176.7(3) . . . . ?
C11 C12 C13 C29 -178.5(3) . . . . ?
C15 C12 C13 C29 3.5(4) . . . . ?
C12 C13 C14 C9 -1.5(5) . . . . ?
C29 C13 C14 C9 178.3(4) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C8 C9 C14 C13 179.3(3) . . . . ?
C11 C12 C15 C20 -179.0(4) . . . . ?
C13 C12 C15 C20 -1.3(4) . . . . ?
C11 C12 C15 C16 1.2(7) . . . . ?
C13 C12 C15 C16 179.0(4) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
C12 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C16 C17 C18 C21 179.3(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C21 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
C18 C19 C20 C29 -178.4(4) . . . . ?
C16 C15 C20 C19 -1.1(5) . . . . ?
C12 C15 C20 C19 179.1(3) . . . . ?
C16 C15 C20 C29 178.3(3) . . . . ?
C12 C15 C20 C29 -1.5(4) . . . . ?
C19 C18 C21 C22 173.8(4) . . . . ?
C17 C18 C21 C22 -5.5(6) . . . . ?
C19 C18 C21 S2 -5.3(5) . . . . ?
C17 C18 C21 S2 175.4(3) . . . . ?
C24 S2 C21 C22 -0.2(3) . . . . ?
C24 S2 C21 C18 179.1(3) . . . . ?
C18 C21 C22 C23 -179.5(4) . . . . ?
S2 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 177.8(4) . . . . ?
C22 C23 C24 S2 -0.9(5) . . . . ?
C21 S2 C24 C23 0.6(3) . . . . ?
C21 S2 C24 C25 -178.0(4) . . . . ?
C23 C24 C25 C26 -178.2(4) . . . . ?
S2 C24 C25 C26 0.3(7) . . . . ?
C24 C25 C26 C27 1.2(7) . . . . ?
C24 C25 C26 C28 -179.3(4) . . . . ?
C25 C26 C27 N3 155(7) . . . . ?
C28 C26 C27 N3 -24(7) . . . . ?
C25 C26 C28 N4 154(33) . . . . ?
C27 C26 C28 N4 -26(33) . . . . ?
C19 C20 C29 C36 -57.4(5) . . . . ?
C15 C20 C29 C36 123.2(3) . . . . ?
C19 C20 C29 C13 -177.3(4) . . . . ?
C15 C20 C29 C13 3.3(4) . . . . ?
C19 C20 C29 C30 66.7(5) . . . . ?
C15 C20 C29 C30 -112.7(3) . . . . ?
C14 C13 C29 C36 55.4(5) . . . . ?
C12 C13 C29 C36 -124.9(3) . . . . ?
C14 C13 C29 C20 176.2(4) . . . . ?
C12 C13 C29 C20 -4.0(4) . . . . ?
C14 C13 C29 C30 -69.8(5) . . . . ?
C12 C13 C29 C30 109.9(3) . . . . ?
C36 C29 C30 C31 -52.1(4) . . . . ?
C20 C29 C30 C31 -177.5(3) . . . . ?
C13 C29 C30 C31 73.7(4) . . . . ?
C29 C30 C31 C32 -168.7(4) . . . . ?
C30 C31 C32 C33 179.3(4) . . . . ?
C31 C32 C33 C34 159.1(7) . . . . ?
C32 C33 C34 C35 83.6(14) . . . . ?
C20 C29 C36 C37 -55.7(4) . . . . ?
C13 C29 C36 C37 57.0(4) . . . . ?
C30 C29 C36 C37 -178.1(3) . . . . ?
C29 C36 C37 C38 -172.7(3) . . . . ?
C36 C37 C38 C39 -179.4(3) . . . . ?
C37 C38 C39 C40 -171.1(4) . . . . ?
C38 C39 C40 C41 -177.9(4) . . . . ?
