#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568475.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_1568475
loop_
_publ_author_name
'Yang, Wei'
'Zhang, Dayong'
'Yu, Junsheng'
'Zhang, Qing'
_publ_section_title
;
 Carboxamide and carbamate substituted π-conjugated polymers: the effect
 of hydrogen bonding on photovoltaic properties
;
_journal_issue                   7
_journal_name_full               'Polymer Chemistry'
_journal_page_first              839
_journal_page_last               847
_journal_paper_doi               10.1039/D2PY01329K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H41 N4 O2 S2'
_chemical_formula_sum            'C30 H41 N4 O2 S2'
_chemical_formula_weight         553.78
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.251(2)
_cell_angle_beta                 89.811(2)
_cell_angle_gamma                86.607(2)
_cell_formula_units_Z            2
_cell_length_a                   5.1062(2)
_cell_length_b                   15.6416(6)
_cell_length_c                   18.7651(7)
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.89
_cell_measurement_theta_min      2.86
_cell_volume                     1482.45(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34605
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.822
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    1.884
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       niddle
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.7535
_exptl_transmission_factor_min   0.5929
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1523P)²+4.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3544
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2py01329k2.cif
_cod_data_source_block           T1a_a
_cod_depositor_comments
;

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H82 N8 O4 S4'
_cod_original_formula_weight         1107.57
_cod_original_formula_moiety         'C60 H82 N8 O4 S4'
_cod_original_formula_units_Z            1
_cod_database_code               1568475
_shelx_shelxl_version_number     2018/3
_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   0.753
_shelx_estimated_absorpt_t_max   0.806
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
C31 C 1.1134(11) 0.5734(4) -0.0207(3) 0.0458(14) Uani 1 1 d . . . . .
S1 S 0.0078(3) 0.64380(11) 0.37140(9) 0.0502(4) Uani 1 1 d . . . . .
N1 N -0.1976(9) 0.3445(4) 0.3501(3) 0.0505(13) Uani 1 1 d . . . . .
H1 H -0.355099 0.369909 0.352656 0.061 Uiso 1 1 calc R U . . .
C1 C -0.430(3) 0.1334(8) 0.6680(6) 0.123(4) Uani 1 1 d . . . . .
H1A H -0.375534 0.072090 0.669248 0.184 Uiso 1 1 calc R U . . .
H1B H -0.595320 0.138956 0.694148 0.184 Uiso 1 1 calc R U . . .
H1C H -0.294476 0.162609 0.690650 0.184 Uiso 1 1 calc R U . . .
O1 O 0.7545(7) 0.3174(3) 0.1575(2) 0.0532(11) Uani 1 1 d . . . . .
C2 C -0.468(2) 0.1740(7) 0.5916(7) 0.102(3) Uani 1 1 d . . . . .
H2A H -0.632256 0.154065 0.573282 0.122 Uiso 1 1 calc R U . . .
H2B H -0.491921 0.237352 0.590837 0.122 Uiso 1 1 calc R U . . .
H2 H 1.191(13) 0.629(4) -0.037(3) 0.051(17) Uiso 1 1 d . . . . .
N2 N 0.6238(11) 0.5684(4) 0.5164(3) 0.0641(16) Uani 1 1 d . U . . .
O2 O 0.2407(7) 0.3576(3) 0.3520(2) 0.0496(10) Uani 1 1 d . . . . .
S2 S 0.4980(3) 0.60871(11) 0.12055(8) 0.0497(4) Uani 1 1 d . . . . .
C3 C -0.256(2) 0.1560(6) 0.5424(5) 0.087(3) Uani 1 1 d . . . . .
H3A H -0.229125 0.092699 0.542778 0.104 Uiso 1 1 calc R U . . .
H3B H -0.091569 0.177426 0.559067 0.104 Uiso 1 1 calc R U . . .
N3 N 0.3176(9) 0.2995(4) 0.1581(3) 0.0513(13) Uani 1 1 d . . . . .
H3 H 0.158877 0.324908 0.155196 0.062 Uiso 1 1 calc R U . . .
C4 C -0.317(2) 0.1993(6) 0.4645(7) 0.099(3) Uani 1 1 d . . . . .
H4A H -0.474169 0.173414 0.447851 0.119 Uiso 1 1 calc R U . . .
H4B H -0.365507 0.261122 0.466561 0.119 Uiso 1 1 calc R U . . .
N4 N 0.9277(9) 0.5747(3) 0.0294(3) 0.0461(12) Uani 1 1 d . . . . .
C6 C -0.022(3) 0.1006(9) 0.3965(8) 0.130(4) Uani 1 1 d . . . . .
H6A H 0.131107 0.104843 0.363840 0.155 Uiso 1 1 calc R U . . .
H6B H 0.035001 0.065103 0.442156 0.155 Uiso 1 1 calc R U . . .
C5 C -0.123(3) 0.1949(6) 0.4118(6) 0.107(3) Uani 1 1 d . . . . .
H5 H 0.033547 0.218478 0.432513 0.128 Uiso 1 1 calc R U . . .
C7 C -0.215(4) 0.0627(12) 0.3663(11) 0.192(9) Uani 1 1 d . . . . .
H7A H -0.384648 0.081383 0.385509 0.289 Uiso 1 1 calc R U . . .
H7B H -0.188117 -0.000239 0.377306 0.289 Uiso 1 1 calc R U . . .
H7C H -0.213791 0.079394 0.314040 0.289 Uiso 1 1 calc R U . . .
C8 C -0.1732(13) 0.2523(4) 0.3419(4) 0.0560(16) Uani 1 1 d . . . . .
H8A H -0.027708 0.242321 0.308472 0.067 Uiso 1 1 calc R U . . .
H8B H -0.336815 0.236291 0.320241 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0124(10) 0.3910(4) 0.3537(3) 0.0456(14) Uani 1 1 d . . . . .
C10 C -0.0399(10) 0.4856(4) 0.3568(3) 0.0428(13) Uani 1 1 d . . . . .
C12 C -0.2316(11) 0.6199(5) 0.3148(3) 0.0511(15) Uani 1 1 d . . . . .
H12 H -0.348005 0.661991 0.288243 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2354(10) 0.5341(4) 0.3124(3) 0.0475(14) Uani 1 1 d . . . . .
H11 H -0.355740 0.508929 0.284022 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1057(10) 0.5361(4) 0.3936(3) 0.0437(13) Uani 1 1 d . . . . .
C14 C 0.3134(10) 0.5157(4) 0.4487(3) 0.0429(13) Uani 1 1 d . . . . .
C15 C 0.4375(9) 0.5823(3) 0.4659(3) 0.0337(11) Uani 1 1 d . U . . .
H15 H 0.394204 0.639069 0.442616 0.040 Uiso 1 1 calc R U . . .
C16 C 0.064(3) 0.1830(8) -0.1577(7) 0.121(4) Uani 1 1 d . . . . .
H16A H -0.107842 0.194450 -0.181327 0.182 Uiso 1 1 calc R U . . .
H16B H 0.125463 0.122821 -0.159772 0.182 Uiso 1 1 calc R U . . .
H16C H 0.189473 0.221705 -0.182376 0.182 Uiso 1 1 calc R U . . .
C17 C 0.041(2) 0.1982(7) -0.0808(8) 0.115(4) Uani 1 1 d . . . . .
H17A H 0.015407 0.261323 -0.080143 0.138 Uiso 1 1 calc R U . . .
H17B H -0.120978 0.172120 -0.061209 0.138 Uiso 1 1 calc R U . . .
C18 C 0.255(2) 0.1659(7) -0.0321(5) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.420276 0.186938 -0.053844 0.119 Uiso 1 1 calc R U . . .
H18B H 0.268133 0.102047 -0.028180 0.119 Uiso 1 1 calc R U . . .
C19 C 0.236(4) 0.1902(7) 0.0414(6) 0.152(6) Uani 1 1 d . . . . .
H19A H 0.233747 0.254148 0.033119 0.182 Uiso 1 1 calc R U . . .
H19B H 0.054701 0.176720 0.055976 0.182 Uiso 1 1 calc R U . . .
C20 C 0.366(4) 0.1706(7) 0.0993(7) 0.165(8) Uani 1 1 d . . . . .
C21 C 0.501(2) 0.0629(13) 0.1173(9) 0.168(7) Uani 1 1 d . . . . .
H21A H 0.578434 0.041939 0.073943 0.202 Uiso 1 1 calc R U . . .
H21B H 0.633659 0.055720 0.156493 0.202 Uiso 1 1 calc R U . . .
C22 C 0.287(4) 0.0266(15) 0.1369(10) 0.222(12) Uani 1 1 d . . . . .
H22A H 0.236017 0.040730 0.184474 0.332 Uiso 1 1 calc R U . . .
H22B H 0.315507 -0.036184 0.138894 0.332 Uiso 1 1 calc R U . . .
H22C H 0.147870 0.047755 0.102029 0.332 Uiso 1 1 calc R U . . .
C23 C 0.3439(13) 0.2067(5) 0.1676(4) 0.0575(17) Uani 1 1 d . . . . .
H23A H 0.189514 0.183801 0.194119 0.069 Uiso 1 1 calc R U . . .
H23B H 0.501639 0.187281 0.197322 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5247(10) 0.3492(4) 0.1533(3) 0.0440(14) Uani 1 1 d . . . . .
C25 C 0.4661(10) 0.4437(4) 0.1454(3) 0.0444(14) Uani 1 1 d . . . . .
C27 C 0.2611(10) 0.4829(5) 0.1860(3) 0.0469(14) Uani 1 1 d . . . . .
H27 H 0.140230 0.450560 0.215479 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2585(11) 0.5696(5) 0.1779(3) 0.0505(15) Uani 1 1 d . . . . .
H28 H 0.137933 0.605110 0.201259 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6054(10) 0.5077(4) 0.1053(3) 0.0439(13) Uani 1 1 d . . . . .
C30 C 0.8131(10) 0.5009(4) 0.0510(3) 0.0417(13) Uani 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'
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
N4 C31 C30 122.3(6) . 2_765 ?
N4 C31 H2 116(4) . . ?
C30 C31 H2 122(4) 2_765 . ?
C12 S1 C13 91.9(3) . . ?
C9 N1 C8 122.0(5) . . ?
C9 N1 H1 119.0 . . ?
C8 N1 H1 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 115.8(9) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C15 N2 C14 120.4(6) . 2_666 ?
C29 S2 C28 92.4(3) . . ?
C2 C3 C4 111.7(9) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C24 N3 C23 123.0(5) . . ?
C24 N3 H3 118.5 . . ?
C23 N3 H3 118.5 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
C3 C4 H4B 107.6 . . ?
H4A C4 H4B 107.0 . . ?
C31 N4 C30 117.6(5) . . ?
C7 C6 C5 109.9(13) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C4 C5 C8 116.0(10) . . ?
C4 C5 C6 116.7(10) . . ?
C8 C5 C6 109.7(9) . . ?
C4 C5 H5 104.3 . . ?
C8 C5 H5 104.3 . . ?
C6 C5 H5 104.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C5 113.0(7) . . ?
N1 C8 H8A 109.0 . . ?
C5 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O2 C9 N1 121.5(6) . . ?
O2 C9 C10 121.8(5) . . ?
N1 C9 C10 116.6(5) . . ?
C13 C10 C11 112.9(6) . . ?
C13 C10 C9 126.0(5) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C12 S1 112.0(5) . . ?
C11 C12 H12 124.0 . . ?
S1 C12 H12 124.0 . . ?
C12 C11 C10 112.6(6) . . ?
C12 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C10 C13 C14 132.9(6) . . ?
C10 C13 S1 110.6(4) . . ?
C14 C13 S1 116.5(4) . . ?
C15 C14 N2 120.5(5) . 2_666 ?
C15 C14 C13 116.2(5) . . ?
N2 C14 C13 123.3(5) 2_666 . ?
C14 C15 N2 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
N2 C15 H15 120.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 118.1(11) . . ?
C18 C17 H17A 107.8 . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
C16 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C17 C18 C19 116.1(12) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 135.2(15) . . ?
C20 C19 H19A 103.4 . . ?
C18 C19 H19A 103.4 . . ?
C20 C19 H19B 103.4 . . ?
C18 C19 H19B 103.4 . . ?
H19A C19 H19B 105.2 . . ?
C19 C20 C23 130.0(14) . . ?
C19 C20 C21 116.7(10) . . ?
C23 C20 C21 108.4(9) . . ?
C22 C21 C20 97.6(16) . . ?
C22 C21 H21A 112.2 . . ?
C20 C21 H21A 112.2 . . ?
C22 C21 H21B 112.2 . . ?
C20 C21 H21B 112.2 . . ?
H21A C21 H21B 109.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C20 113.0(7) . . ?
N3 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O1 C24 N3 121.8(6) . . ?
O1 C24 C25 121.5(5) . . ?
N3 C24 C25 116.7(5) . . ?
C29 C25 C27 110.0(6) . . ?
C29 C25 C24 127.4(5) . . ?
C27 C25 C24 122.3(5) . . ?
C28 C27 C25 113.4(5) . . ?
C28 C27 H27 123.3 . . ?
C25 C27 H27 123.3 . . ?
C27 C28 S2 112.1(5) . . ?
C27 C28 H28 124.0 . . ?
S2 C28 H28 124.0 . . ?
C25 C29 C30 130.5(6) . . ?
C25 C29 S2 112.0(4) . . ?
C30 C29 S2 117.4(5) . . ?
N4 C30 C31 120.0(5) . 2_765 ?
N4 C30 C29 114.6(5) . . ?
C31 C30 C29 125.4(5) 2_765 . ?
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
C31 N4 1.334(7) . ?
C31 C30 1.393(9) 2_765 ?
C31 H2 0.99(7) . ?
S1 C12 1.712(6) . ?
S1 C13 1.725(6) . ?
N1 C9 1.338(7) . ?
N1 C8 1.469(9) . ?
N1 H1 0.8800 . ?
C1 C2 1.495(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C24 1.246(6) . ?
C2 C3 1.460(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C15 1.333(7) . ?
N2 C14 1.407(8) 2_666 ?
O2 C9 1.251(7) . ?
S2 C29 1.702(6) . ?
S2 C28 1.711(6) . ?
C3 C4 1.549(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C24 1.346(7) . ?
N3 C23 1.436(9) . ?
N3 H3 0.8800 . ?
C4 C5 1.404(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C30 1.338(8) . ?
C6 C7 1.347(19) . ?
C6 C5 1.596(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C8 1.499(13) . ?
C5 H5 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.496(9) . ?
C10 C13 1.370(8) . ?
C10 C11 1.418(8) . ?
C12 C11 1.350(9) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.473(8) . ?
C14 C15 1.327(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.452(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.481(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.268(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C23 1.471(14) . ?
C20 C21 1.77(2) . ?
C21 C22 1.291(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.477(9) . ?
C25 C29 1.398(8) . ?
C25 C27 1.449(8) . ?
C27 C28 1.343(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.477(8) . ?
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 C2 C3 C4 178.8(10) . . . . ?
C2 C3 C4 C5 174.3(10) . . . . ?
C30 C31 N4 C30 0.8(9) 2_765 . . . ?
C3 C4 C5 C8 -168.3(9) . . . . ?
C3 C4 C5 C6 60.0(16) . . . . ?
C7 C6 C5 C4 67.4(17) . . . . ?
C7 C6 C5 C8 -67.1(16) . . . . ?
C9 N1 C8 C5 82.4(9) . . . . ?
C4 C5 C8 N1 60.7(12) . . . . ?
C6 C5 C8 N1 -164.5(8) . . . . ?
C8 N1 C9 O2 -1.7(9) . . . . ?
C8 N1 C9 C10 175.8(5) . . . . ?
O2 C9 C10 C13 -36.7(9) . . . . ?
N1 C9 C10 C13 145.9(6) . . . . ?
O2 C9 C10 C11 135.2(6) . . . . ?
N1 C9 C10 C11 -42.2(8) . . . . ?
C13 S1 C12 C11 -0.6(5) . . . . ?
S1 C12 C11 C10 -0.4(7) . . . . ?
C13 C10 C11 C12 1.4(7) . . . . ?
C9 C10 C11 C12 -171.5(5) . . . . ?
C11 C10 C13 C14 175.2(6) . . . . ?
C9 C10 C13 C14 -12.4(10) . . . . ?
C11 C10 C13 S1 -1.8(6) . . . . ?
C9 C10 C13 S1 170.6(4) . . . . ?
C12 S1 C13 C10 1.4(4) . . . . ?
C12 S1 C13 C14 -176.2(4) . . . . ?
C10 C13 C14 C15 171.2(6) . . . . ?
S1 C13 C14 C15 -12.0(7) . . . . ?
C10 C13 C14 N2 -10.7(10) . . . 2_666 ?
S1 C13 C14 N2 166.2(5) . . . 2_666 ?
N2 C14 C15 N2 0.4(9) 2_666 . . . ?
C13 C14 C15 N2 178.6(5) . . . . ?
C14 N2 C15 C14 -0.4(9) 2_666 . . . ?
C16 C17 C18 C19 173.9(12) . . . . ?
C17 C18 C19 C20 173.6(19) . . . . ?
C18 C19 C20 C23 172.4(16) . . . . ?
C18 C19 C20 C21 -35(3) . . . . ?
C19 C20 C21 C22 -76(2) . . . . ?
C23 C20 C21 C22 82.1(17) . . . . ?
C24 N3 C23 C20 -87.9(11) . . . . ?
C19 C20 C23 N3 -45(2) . . . . ?
C21 C20 C23 N3 161.3(9) . . . . ?
C23 N3 C24 O1 -0.6(9) . . . . ?
C23 N3 C24 C25 -178.5(5) . . . . ?
O1 C24 C25 C29 37.5(9) . . . . ?
N3 C24 C25 C29 -144.6(6) . . . . ?
O1 C24 C25 C27 -136.2(6) . . . . ?
N3 C24 C25 C27 41.7(8) . . . . ?
C29 C25 C27 C28 -2.2(7) . . . . ?
C24 C25 C27 C28 172.4(5) . . . . ?
C25 C27 C28 S2 0.8(6) . . . . ?
C29 S2 C28 C27 0.7(5) . . . . ?
C27 C25 C29 C30 -173.7(5) . . . . ?
C24 C25 C29 C30 12.0(10) . . . . ?
C27 C25 C29 S2 2.7(6) . . . . ?
C24 C25 C29 S2 -171.6(5) . . . . ?
C28 S2 C29 C25 -2.0(5) . . . . ?
C28 S2 C29 C30 174.9(4) . . . . ?
C31 N4 C30 C31 -0.8(9) . . . 2_765 ?
C31 N4 C30 C29 -178.7(5) . . . . ?
C25 C29 C30 N4 -172.0(6) . . . . ?
S2 C29 C30 N4 11.8(6) . . . . ?
C25 C29 C30 C31 10.3(9) . . . 2_765 ?
S2 C29 C30 C31 -165.9(5) . . . 2_765 ?
