#------------------------------------------------------------------------------
#$Date: 2022-10-06 09:37:32 +0300 (Thu, 06 Oct 2022) $
#$Revision: 278378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061954.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_7061954
loop_
_publ_author_name
'Han, Li-Jun'
'Liu, Jia'
'Shao, Ting'
'Jia, Qiang-Qiang'
'Su, Chang-Yuan'
'Fu, Da-Wei'
'Lu, Hai-Feng'
_publ_section_title
;
 A Cd-based perovskite with optical-electrical multifunctional response
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17928
_journal_page_last               17933
_journal_paper_doi               10.1039/D2NJ03330E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C10 H16 Cd Cl4 N2 S2'
_chemical_formula_weight         482.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.459(4)
_cell_length_b                   7.598(3)
_cell_length_c                   31.724(13)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    430(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      3.85
_cell_volume                     1797.9(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      430(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.480
_diffrn_reflns_theta_max         24.480
_diffrn_reflns_theta_min         2.568
_exptl_absorpt_coefficient_mu    2.029
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_refine_diff_density_max         3.161
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       0.0060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         448
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      42.332
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+800.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.3469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                441
_reflns_number_total             448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03330e2.cif
_cod_data_source_block           fmmm
_cod_original_cell_volume        1797.8(14)
_cod_database_code               7061954
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
N1 N 1.000000 1.000000 0.069060 0.218(4) Uani 1 4 d DS TU P . .
H1A H 1.000000 1.087560 0.050420 0.261 Uiso 0.125 1 d R U P A -1
H1B H 1.097430 0.934140 0.065380 0.261 Uiso 0.5 1 d R U P A -1
H1C H 0.902570 0.934140 0.065380 0.261 Uiso 0.5 1 d R U P A -1
C1 C 1.000000 1.075668 0.113410 0.243(5) Uani 0.5 2 d DS TU P . .
H1D H 1.106190 1.149380 0.113450 0.292 Uiso 0.25 1 d R U P . .
H1E H 0.893810 1.149380 0.113450 0.292 Uiso 0.25 1 d R U P . .
C2 C 1.000000 1.000000 0.15707(2) 0.239(5) Uani 1 4 d DS TU P . .
Cd1 Cd 0.000000 0.500000 0.000000 0.0471(6) Uani 1 8 d S TU P . .
Cl2 Cl 0.250000 0.250000 0.000000 0.101(3) Uani 1 4 d S TU P . .
Cl1 Cl 0.000000 0.500000 0.0788(3) 0.134(4) Uani 1 4 d S TU P . .
S1 S 1.000000 1.162371 0.192801 0.263(5) Uani 0.5 2 d DS TU P . .
C4 C 1.000000 0.85439(5) 0.22849(2) 0.245(5) Uani 0.5 2 d DS TU P . .
H4 H 1.000000 0.768175 0.249297 0.294 Uiso 0.25 2 d R U P . .
C3 C 1.000000 1.05067(6) 0.23365(2) 0.244(5) Uani 0.5 2 d DS TU P . .
H3 H 1.000000 1.168960 0.242841 0.293 Uiso 0.25 2 d DR U P . .
C5 C 1.000000 0.830980 0.181530 0.248(5) Uani 0.5 2 d DS TU P . .
H5 H 1.000000 0.721030 0.168680 0.297 Uiso 0.25 2 d R U P . .
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'
Cd Cd -0.8075 1.2024 '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'
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
N1 N1 N1 0.0 2_775 19_575 ?
N1 N1 N1 0.0 2_775 20_755 ?
N1 N1 N1 0.0 19_575 20_755 ?
N1 N1 C1 0.0 2_775 . ?
N1 N1 C1 0.0 19_575 . ?
N1 N1 C1 0.0 20_755 . ?
N1 N1 C1 0.0 2_775 2_775 ?
N1 N1 C1 0.0 19_575 2_775 ?
N1 N1 C1 0.0 20_755 2_775 ?
C1 N1 C1 44.45(2) . 2_775 ?
N1 N1 H1A 0.0 2_775 . ?
N1 N1 H1A 0.0 19_575 . ?
N1 N1 H1A 0.0 20_755 . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1A 153.9 2_775 . ?
N1 N1 H1B 0.0 2_775 . ?
N1 N1 H1B 0.0 19_575 . ?
N1 N1 H1B 0.0 20_755 . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1B 84.8 2_775 . ?
H1A N1 H1B 109.5 . . ?
N1 N1 H1C 0.0 2_775 . ?
N1 N1 H1C 0.0 19_575 . ?
N1 N1 H1C 0.0 20_755 . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1C 84.8 2_775 . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C1 C2 0(5) 20_755 . ?
C1 C1 N1 0.0 20_755 2_775 ?
C2 C1 N1 135.23(2) . 2_775 ?
C1 C1 N1 0.0 20_755 20_755 ?
C2 C1 N1 135.23(2) . 20_755 ?
N1 C1 N1 0.0 2_775 20_755 ?
C1 C1 N1 0.0 20_755 . ?
C2 C1 N1 135.23(2) . . ?
N1 C1 N1 0.0 2_775 . ?
N1 C1 N1 0.0 20_755 . ?
C1 C1 N1 0.0 20_755 19_575 ?
C2 C1 N1 135.23(2) . 19_575 ?
N1 C1 N1 0.0 2_775 19_575 ?
N1 C1 N1 0.0 20_755 19_575 ?
N1 C1 N1 0.0 . 19_575 ?
C1 C1 H1D 0.0 20_755 . ?
C2 C1 H1D 102.7 . . ?
N1 C1 H1D 102.7 2_775 . ?
N1 C1 H1D 102.7 20_755 . ?
N1 C1 H1D 102.7 . . ?
N1 C1 H1D 102.7 19_575 . ?
C1 C1 H1E 0.0 20_755 . ?
C2 C1 H1E 102.7 . . ?
N1 C1 H1E 102.7 2_775 . ?
N1 C1 H1E 102.7 20_755 . ?
N1 C1 H1E 102.7 . . ?
N1 C1 H1E 102.7 19_575 . ?
H1D C1 H1E 109.5 . . ?
C1 C2 C1 0.0 19_575 2_775 ?
C1 C2 C1 45.08(3) 19_575 . ?
C1 C2 C1 45.08(3) 2_775 . ?
C1 C2 C1 45.08(3) 19_575 20_755 ?
C1 C2 C1 45.08(3) 2_775 20_755 ?
C1 C2 C1 0.0 . 20_755 ?
C1 C2 C5 143.678(18) 19_575 19_575 ?
C1 C2 C5 143.678(18) 2_775 19_575 ?
C1 C2 C5 98.59(3) . 19_575 ?
C1 C2 C5 98.59(3) 20_755 19_575 ?
C1 C2 C5 143.678(18) 19_575 2_775 ?
C1 C2 C5 143.678(18) 2_775 2_775 ?
C1 C2 C5 98.59(3) . 2_775 ?
C1 C2 C5 98.59(3) 20_755 2_775 ?
C5 C2 C5 0.0 19_575 2_775 ?
C1 C2 C5 98.59(3) 19_575 . ?
C1 C2 C5 98.59(3) 2_775 . ?
C1 C2 C5 143.678(18) . . ?
C1 C2 C5 143.678(18) 20_755 . ?
C5 C2 C5 117.73(4) 19_575 . ?
C5 C2 C5 117.73(4) 2_775 . ?
C1 C2 S1 155.114(15) 19_575 . ?
C1 C2 S1 155.114(15) 2_775 . ?
C1 C2 S1 110.03(3) . . ?
C1 C2 S1 110.03(3) 20_755 . ?
C5 C2 S1 11.436(4) 19_575 . ?
C5 C2 S1 11.436(4) 2_775 . ?
C5 C2 S1 106.29(4) . . ?
C1 C2 S1 110.03(3) 19_575 19_575 ?
C1 C2 S1 110.03(3) 2_775 19_575 ?
C1 C2 S1 155.114(15) . 19_575 ?
C1 C2 S1 155.114(15) 20_755 19_575 ?
C5 C2 S1 106.29(4) 19_575 19_575 ?
C5 C2 S1 106.29(4) 2_775 19_575 ?
C5 C2 S1 11.436(3) . 19_575 ?
S1 C2 S1 94.86(4) . 19_575 ?
C1 C2 S1 110.03(3) 19_575 2_775 ?
C1 C2 S1 110.03(3) 2_775 2_775 ?
C1 C2 S1 155.114(15) . 2_775 ?
C1 C2 S1 155.114(15) 20_755 2_775 ?
C5 C2 S1 106.29(4) 19_575 2_775 ?
C5 C2 S1 106.29(4) 2_775 2_775 ?
C5 C2 S1 11.436(3) . 2_775 ?
S1 C2 S1 94.86(4) . 2_775 ?
S1 C2 S1 0.0 19_575 2_775 ?
Cl1 Cd1 Cl1 180.0 . 17_565 ?
Cl1 Cd1 Cl2 90.0 . 15 ?
Cl1 Cd1 Cl2 90.0 17_565 15 ?
Cl1 Cd1 Cl2 90.0 . 3 ?
Cl1 Cd1 Cl2 90.0 17_565 3 ?
Cl2 Cd1 Cl2 180.0 15 3 ?
Cl1 Cd1 Cl2 90.0 . . ?
Cl1 Cd1 Cl2 90.0 17_565 . ?
Cl2 Cd1 Cl2 91.06(4) 15 . ?
Cl2 Cd1 Cl2 88.94(4) 3 . ?
Cl1 Cd1 Cl2 90.0 . 13_455 ?
Cl1 Cd1 Cl2 90.0 17_565 13_455 ?
Cl2 Cd1 Cl2 88.94(4) 15 13_455 ?
Cl2 Cd1 Cl2 91.06(4) 3 13_455 ?
Cl2 Cd1 Cl2 180.0 . 13_455 ?
Cd1 Cl2 Cd1 180.0 13_545 . ?
C3 S1 C3 0.00(3) 20_755 . ?
C3 S1 C2 99.35(4) 20_755 . ?
C3 S1 C2 99.35(4) . . ?
C3 S1 H3 35.0 20_755 . ?
C3 S1 H3 35.0 . . ?
C2 S1 H3 134.4 . . ?
C3 S1 H5 164.039(15) 20_755 19_575 ?
C3 S1 H5 164.039(15) . 19_575 ?
C2 S1 H5 96.61(4) . 19_575 ?
H3 S1 H5 129.0 . 19_575 ?
H4 C4 S1 128.8 . 19_575 ?
H4 C4 S1 128.8 . 2_775 ?
S1 C4 S1 0.0 19_575 2_775 ?
H4 C4 C5 128.4 . . ?
S1 C4 C5 0.391(5) 19_575 . ?
S1 C4 C5 0.391(5) 2_775 . ?
H4 C4 C3 128.5 . . ?
S1 C4 C3 102.69(3) 19_575 . ?
S1 C4 C3 102.69(3) 2_775 . ?
C5 C4 C3 103.08(3) . . ?
H4 C4 H4 0.0 . . ?
S1 C4 H4 128.8 19_575 . ?
S1 C4 H4 128.8 2_775 . ?
C5 C4 H4 128.4 . . ?
C3 C4 H4 128.5 . . ?
H4 C4 H3 23.5 . 2_775 ?
S1 C4 H3 152.30(9) 19_575 2_775 ?
S1 C4 H3 152.30(9) 2_775 2_775 ?
C5 C4 H3 151.91(9) . 2_775 ?
C3 C4 H3 105.01(9) . 2_775 ?
H4 C4 H3 23.5 . 2_775 ?
H4 C4 H4 8.1 . 8_565 ?
S1 C4 H4 120.70(6) 19_575 8_565 ?
S1 C4 H4 120.70(6) 2_775 8_565 ?
C5 C4 H4 120.31(6) . 8_565 ?
C3 C4 H4 136.61(7) . 8_565 ?
H4 C4 H4 8.1 . 8_565 ?
H3 C4 H4 31.6 2_775 8_565 ?
C3 C3 C4 0(10) 20_755 19_575 ?
C3 C3 C4 0(10) 20_755 2_775 ?
C4 C3 C4 0.00(7) 19_575 2_775 ?
C3 C3 H3 0.0 20_755 . ?
C4 C3 H3 30.8 19_575 . ?
C4 C3 H3 30.8 2_775 . ?
C3 C3 C4 0(10) 20_755 . ?
C4 C3 C4 160.94(8) 19_575 . ?
C4 C3 C4 160.94(8) 2_775 . ?
H3 C3 C4 168.3 . . ?
C3 C3 S1 0.000(15) 20_755 . ?
C4 C3 S1 43.98(5) 19_575 . ?
C4 C3 S1 43.98(5) 2_775 . ?
H3 C3 S1 74.7 . . ?
C4 C3 S1 116.95(4) . . ?
C3 C3 C5 0.000(13) 20_755 19_575 ?
C4 C3 C5 48.67(5) 19_575 19_575 ?
C4 C3 C5 48.67(5) 2_775 19_575 ?
H3 C3 C5 79.4 . 19_575 ?
C4 C3 C5 112.27(4) . 19_575 ?
S1 C3 C5 4.682(3) . 19_575 ?
C3 C3 C5 0.000(13) 20_755 2_775 ?
C4 C3 C5 48.67(5) 19_575 2_775 ?
C4 C3 C5 48.67(5) 2_775 2_775 ?
H3 C3 C5 79.4 . 2_775 ?
C4 C3 C5 112.27(4) . 2_775 ?
S1 C3 C5 4.682(3) . 2_775 ?
C5 C3 C5 0.0 19_575 2_775 ?
C3 C3 S1 0.000(13) 20_755 2_775 ?
C4 C3 S1 128.53(6) 19_575 2_775 ?
C4 C3 S1 128.53(6) 2_775 2_775 ?
H3 C3 S1 159.3 . 2_775 ?
C4 C3 S1 32.41(2) . 2_775 ?
S1 C3 S1 84.54(4) . 2_775 ?
C5 C3 S1 79.86(4) 19_575 2_775 ?
C5 C3 S1 79.86(4) 2_775 2_775 ?
C3 C3 S1 0.000(13) 20_755 19_575 ?
C4 C3 S1 128.53(6) 19_575 19_575 ?
C4 C3 S1 128.53(6) 2_775 19_575 ?
H3 C3 S1 159.3 . 19_575 ?
C4 C3 S1 32.41(2) . 19_575 ?
S1 C3 S1 84.54(4) . 19_575 ?
C5 C3 S1 79.86(4) 19_575 19_575 ?
C5 C3 S1 79.86(4) 2_775 19_575 ?
S1 C3 S1 0.0 2_775 19_575 ?
C3 C3 H3 0.0 20_755 . ?
C4 C3 H3 30.8 19_575 . ?
C4 C3 H3 30.8 2_775 . ?
H3 C3 H3 0.0 . . ?
C4 C3 H3 168.3 . . ?
S1 C3 H3 74.7 . . ?
C5 C3 H3 79.4 19_575 . ?
C5 C3 H3 79.4 2_775 . ?
S1 C3 H3 159.3 2_775 . ?
S1 C3 H3 159.3 19_575 . ?
C3 C3 H4 0(10) 20_755 19_575 ?
C4 C3 H4 32.62(4) 19_575 19_575 ?
C4 C3 H4 32.62(4) 2_775 19_575 ?
H3 C3 H4 1.9 . 19_575 ?
C4 C3 H4 166.44(5) . 19_575 ?
S1 C3 H4 76.61(4) . 19_575 ?
C5 C3 H4 81.29(4) 19_575 19_575 ?
C5 C3 H4 81.29(4) 2_775 19_575 ?
S1 C3 H4 161.15(4) 2_775 19_575 ?
S1 C3 H4 161.15(4) 19_575 19_575 ?
H3 C3 H4 1.9 . 19_575 ?
S1 C5 S1 0.0 19_575 2_775 ?
S1 C5 C4 1.235(15) 19_575 . ?
S1 C5 C4 1.235(15) 2_775 . ?
S1 C5 C2 113.09(2) 19_575 . ?
S1 C5 C2 113.09(2) 2_775 . ?
C4 C5 C2 114.33(3) . . ?
S1 C5 H5 124.1 19_575 . ?
S1 C5 H5 124.1 2_775 . ?
C4 C5 H5 122.8 . . ?
C2 C5 H5 122.9 . . ?
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
N1 N1 0.0000 2_775 ?
N1 N1 0.0000 19_575 ?
N1 N1 0.0000 20_755 ?
N1 C1 1.5199(6) . ?
N1 C1 1.5199(6) 2_775 ?
N1 H1A 0.8901 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C1 0.0000 20_755 ?
C1 C2 1.4998(6) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C5 1.5004(6) 19_575 ?
C2 C5 1.5004(6) 2_775 ?
C2 C5 1.5004(6) . ?
C2 S1 1.6753(6) . ?
C2 S1 1.6753(6) 19_575 ?
C2 S1 1.6753(6) 2_775 ?
Cd1 Cl1 2.499(8) . ?
Cd1 Cl1 2.499(8) 17_565 ?
Cd1 Cl2 2.6618(9) 15 ?
Cd1 Cl2 2.6618(9) 3 ?
Cd1 Cl2 2.6618(9) . ?
Cd1 Cl2 2.6618(9) 13_455 ?
S1 C3 1.5491(7) 20_755 ?
S1 C3 1.5491(7) . ?
S1 H3 1.5883 . ?
S1 H5 1.1706 19_575 ?
C4 H4 0.9300 . ?
C4 C5 1.5002(8) . ?
C4 C3 1.5004(9) . ?
C4 H4 0.9300 . ?
C4 H3 0.4887 2_775 ?
C4 H4 1.1679 8_565 ?
C3 C3 0.0000(12) 20_755 ?
C3 H3 0.9449 . ?
C3 C5 1.8822(8) 19_575 ?
C3 C5 1.8822(8) 2_775 ?
C3 H3 0.9449 . ?
C5 H5 0.9296 . ?
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 N1 C1 C1 0.0 2_775 . . 20_755 ?
N1 N1 C1 C1 0.0 19_575 . . 20_755 ?
N1 N1 C1 C1 0.0 20_755 . . 20_755 ?
C1 N1 C1 C1 0.0 2_775 . . 20_755 ?
N1 N1 C1 C2 0.0 2_775 . . . ?
N1 N1 C1 C2 0.0 19_575 . . . ?
N1 N1 C1 C2 0.0 20_755 . . . ?
C1 N1 C1 C2 0.0 2_775 . . . ?
N1 N1 C1 N1 0.0 19_575 . . 2_775 ?
N1 N1 C1 N1 0.0 20_755 . . 2_775 ?
C1 N1 C1 N1 0.0 2_775 . . 2_775 ?
N1 N1 C1 N1 0.0 2_775 . . 20_755 ?
N1 N1 C1 N1 0.0 19_575 . . 20_755 ?
C1 N1 C1 N1 0.0 2_775 . . 20_755 ?
N1 N1 C1 N1 0.0 2_775 . . 19_575 ?
N1 N1 C1 N1 0.0 20_755 . . 19_575 ?
C1 N1 C1 N1 0.0 2_775 . . 19_575 ?
C1 C1 C2 C1 0.0 20_755 . . 19_575 ?
N1 C1 C2 C1 0.0 2_775 . . 19_575 ?
N1 C1 C2 C1 0.0 20_755 . . 19_575 ?
N1 C1 C2 C1 0.0 . . . 19_575 ?
N1 C1 C2 C1 0.0 19_575 . . 19_575 ?
C1 C1 C2 C1 0.0 20_755 . . 2_775 ?
N1 C1 C2 C1 0.0 2_775 . . 2_775 ?
N1 C1 C2 C1 0.0 20_755 . . 2_775 ?
N1 C1 C2 C1 0.0 . . . 2_775 ?
N1 C1 C2 C1 0.0 19_575 . . 2_775 ?
N1 C1 C2 C1 0(5) 2_775 . . 20_755 ?
N1 C1 C2 C1 0(5) 20_755 . . 20_755 ?
N1 C1 C2 C1 0(5) . . . 20_755 ?
N1 C1 C2 C1 0(5) 19_575 . . 20_755 ?
C1 C1 C2 C5 0.0 20_755 . . 19_575 ?
N1 C1 C2 C5 180.0 2_775 . . 19_575 ?
N1 C1 C2 C5 180.0 20_755 . . 19_575 ?
N1 C1 C2 C5 180.0 . . . 19_575 ?
N1 C1 C2 C5 180.0 19_575 . . 19_575 ?
C1 C1 C2 C5 0.0 20_755 . . 2_775 ?
N1 C1 C2 C5 180.0 2_775 . . 2_775 ?
N1 C1 C2 C5 180.0 20_755 . . 2_775 ?
N1 C1 C2 C5 180.0 . . . 2_775 ?
N1 C1 C2 C5 180.0 19_575 . . 2_775 ?
C1 C1 C2 C5 0.0 20_755 . . . ?
N1 C1 C2 C5 0.0 2_775 . . . ?
N1 C1 C2 C5 0.0 20_755 . . . ?
N1 C1 C2 C5 0.0 . . . . ?
N1 C1 C2 C5 0.0 19_575 . . . ?
C1 C1 C2 S1 0.0 20_755 . . . ?
N1 C1 C2 S1 180.0 2_775 . . . ?
N1 C1 C2 S1 180.0 20_755 . . . ?
N1 C1 C2 S1 180.0 . . . . ?
N1 C1 C2 S1 180.0 19_575 . . . ?
C1 C1 C2 S1 0.0 20_755 . . 19_575 ?
N1 C1 C2 S1 0.0 2_775 . . 19_575 ?
N1 C1 C2 S1 0.0 20_755 . . 19_575 ?
N1 C1 C2 S1 0.0 . . . 19_575 ?
N1 C1 C2 S1 0.0 19_575 . . 19_575 ?
C1 C1 C2 S1 0.0 20_755 . . 2_775 ?
N1 C1 C2 S1 0.0 2_775 . . 2_775 ?
N1 C1 C2 S1 0.0 20_755 . . 2_775 ?
N1 C1 C2 S1 0.0 . . . 2_775 ?
N1 C1 C2 S1 0.0 19_575 . . 2_775 ?
C1 C2 S1 C3 180.000(0) 19_575 . . 20_755 ?
C1 C2 S1 C3 180.000(0) 2_775 . . 20_755 ?
C1 C2 S1 C3 180.000(0) . . . 20_755 ?
C1 C2 S1 C3 180.000(0) 20_755 . . 20_755 ?
C5 C2 S1 C3 180.000(0) 19_575 . . 20_755 ?
C5 C2 S1 C3 180.000(0) 2_775 . . 20_755 ?
C5 C2 S1 C3 0.000(0) . . . 20_755 ?
S1 C2 S1 C3 0.000(0) 19_575 . . 20_755 ?
S1 C2 S1 C3 0.000(0) 2_775 . . 20_755 ?
C1 C2 S1 C3 180.000(0) 19_575 . . . ?
C1 C2 S1 C3 180.000(0) 2_775 . . . ?
C1 C2 S1 C3 180.000(0) . . . . ?
C1 C2 S1 C3 180.000(0) 20_755 . . . ?
C5 C2 S1 C3 180.000(0) 19_575 . . . ?
C5 C2 S1 C3 180.000(0) 2_775 . . . ?
C5 C2 S1 C3 0.000(0) . . . . ?
S1 C2 S1 C3 0.000(0) 19_575 . . . ?
S1 C2 S1 C3 0.000(0) 2_775 . . . ?
H4 C4 C3 C3 0.0 . . . 20_755 ?
S1 C4 C3 C3 0.0(9) 19_575 . . 20_755 ?
S1 C4 C3 C3 0.0(9) 2_775 . . 20_755 ?
C5 C4 C3 C3 0.0(9) . . . 20_755 ?
H4 C4 C3 C4 180.0 . . . 19_575 ?
S1 C4 C3 C4 0.000(1) 19_575 . . 19_575 ?
S1 C4 C3 C4 0.000(1) 2_775 . . 19_575 ?
C5 C4 C3 C4 0.000(1) . . . 19_575 ?
H4 C4 C3 C4 180.0 . . . 2_775 ?
S1 C4 C3 C4 0.000(1) 19_575 . . 2_775 ?
S1 C4 C3 C4 0.000(1) 2_775 . . 2_775 ?
C5 C4 C3 C4 0.000(1) . . . 2_775 ?
H4 C4 C3 H3 0.0 . . . . ?
S1 C4 C3 H3 180.0 19_575 . . . ?
S1 C4 C3 H3 180.0 2_775 . . . ?
C5 C4 C3 H3 180.0 . . . . ?
H4 C4 C3 S1 180.0 . . . . ?
S1 C4 C3 S1 0.000(0) 19_575 . . . ?
S1 C4 C3 S1 0.000(0) 2_775 . . . ?
C5 C4 C3 S1 0.000(0) . . . . ?
H4 C4 C3 C5 180.0 . . . 19_575 ?
S1 C4 C3 C5 0.000(0) 19_575 . . 19_575 ?
S1 C4 C3 C5 0.000(0) 2_775 . . 19_575 ?
C5 C4 C3 C5 0.000(0) . . . 19_575 ?
H4 C4 C3 C5 180.0 . . . 2_775 ?
S1 C4 C3 C5 0.000(0) 19_575 . . 2_775 ?
S1 C4 C3 C5 0.000(0) 2_775 . . 2_775 ?
C5 C4 C3 C5 0.000(0) . . . 2_775 ?
H4 C4 C3 S1 180.0 . . . 2_775 ?
S1 C4 C3 S1 0.000(0) 19_575 . . 2_775 ?
C5 C4 C3 S1 0.000(0) . . . 2_775 ?
H4 C4 C3 S1 180.0 . . . 19_575 ?
S1 C4 C3 S1 0.000(0) 2_775 . . 19_575 ?
C5 C4 C3 S1 0.000(0) . . . 19_575 ?
C2 S1 C3 C3 0(84) . . . 20_755 ?
C3 S1 C3 C4 0.00(11) 20_755 . . 19_575 ?
C2 S1 C3 C4 180.000(0) . . . 19_575 ?
C3 S1 C3 C4 0.00(11) 20_755 . . 2_775 ?
C2 S1 C3 C4 180.000(0) . . . 2_775 ?
C3 S1 C3 H3 0.0 20_755 . . . ?
C2 S1 C3 H3 180.0 . . . . ?
C3 S1 C3 C4 0(84) 20_755 . . . ?
C2 S1 C3 C4 0.000(0) . . . . ?
C3 S1 C3 C5 0(84) 20_755 . . 19_575 ?
C2 S1 C3 C5 0.000(1) . . . 19_575 ?
C3 S1 C3 C5 0(84) 20_755 . . 2_775 ?
C2 S1 C3 C5 0.000(1) . . . 2_775 ?
C3 S1 C3 S1 0(84) 20_755 . . 2_775 ?
C2 S1 C3 S1 0.0 . . . 2_775 ?
C3 S1 C3 S1 0(84) 20_755 . . 19_575 ?
C2 S1 C3 S1 0.0 . . . 19_575 ?
H4 C4 C5 S1 180.0 . . . 19_575 ?
S1 C4 C5 S1 0.000(18) 2_775 . . 19_575 ?
C3 C4 C5 S1 -0.001(0) . . . 19_575 ?
H4 C4 C5 S1 180.0 . . . 2_775 ?
S1 C4 C5 S1 0.000(18) 19_575 . . 2_775 ?
C3 C4 C5 S1 -0.001(0) . . . 2_775 ?
H4 C4 C5 C2 180.0 . . . . ?
S1 C4 C5 C2 0.001(18) 19_575 . . . ?
S1 C4 C5 C2 0.001(18) 2_775 . . . ?
C3 C4 C5 C2 0.000(0) . . . . ?
C1 C2 C5 S1 180.0 19_575 . . 19_575 ?
C1 C2 C5 S1 180.0 2_775 . . 19_575 ?
C1 C2 C5 S1 180.0 . . . 19_575 ?
C1 C2 C5 S1 180.0 20_755 . . 19_575 ?
C5 C2 C5 S1 0.0 19_575 . . 19_575 ?
C5 C2 C5 S1 0.0 2_775 . . 19_575 ?
S1 C2 C5 S1 0.0 . . . 19_575 ?
S1 C2 C5 S1 0.0 2_775 . . 19_575 ?
C1 C2 C5 S1 180.0 19_575 . . 2_775 ?
C1 C2 C5 S1 180.0 2_775 . . 2_775 ?
C1 C2 C5 S1 180.0 . . . 2_775 ?
C1 C2 C5 S1 180.0 20_755 . . 2_775 ?
C5 C2 C5 S1 0.0 19_575 . . 2_775 ?
C5 C2 C5 S1 0.0 2_775 . . 2_775 ?
S1 C2 C5 S1 0.0 . . . 2_775 ?
S1 C2 C5 S1 0.0 19_575 . . 2_775 ?
C1 C2 C5 C4 180.000(0) 19_575 . . . ?
C1 C2 C5 C4 180.000(0) 2_775 . . . ?
C1 C2 C5 C4 180.000(0) . . . . ?
C1 C2 C5 C4 180.000(0) 20_755 . . . ?
C5 C2 C5 C4 0.000(0) 19_575 . . . ?
C5 C2 C5 C4 0.000(0) 2_775 . . . ?
S1 C2 C5 C4 0.000(0) . . . . ?
S1 C2 C5 C4 0.000(0) 19_575 . . . ?
S1 C2 C5 C4 0.000(0) 2_775 . . . ?
