#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:08:25 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708331.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_7708331
loop_
_publ_author_name
'Li, Meng-Hua'
'You, Ming-Hua'
'Lin, Mei-Jin'
_publ_section_title
;
 Encapsulating third donors into D--A hybrid heterostructures to form
 three-component charge-transfer complexes for enhanced electrical
 properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02230J
_journal_year                    2021
_chemical_formula_moiety         'Cu3 I5, C16 H14 N4 S2, C16 H10'
_chemical_formula_sum            'C32 H24 Cu3 I5 N4 S2'
_chemical_formula_weight         1353.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4744(7)
_cell_length_b                   13.3303(5)
_cell_length_c                   17.5587(8)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.32
_cell_volume                     3622.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.320
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.6708.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.465
_refine_diff_density_min         -4.109
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0682
_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)+(0.0529P)²+118.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2944
_reflns_number_total             3343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02230j2.cif
_cod_data_source_block           liszcui-bi
_cod_database_code               7708331
_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_max   0.404
_shelx_estimated_absorpt_t_min   0.209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12, C10, C11, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C22(H22), C19(H19), C4(H4), C1(H1), C2(H2), C12(H12),
 C5(H5), C16(H16), C13(H13), C8(H8), C9(H9), C7(H7)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_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
I1 I -0.09158(4) 0.46728(6) 0.40735(4) 0.0295(2) Uani 1 1 d . . . . .
I3 I -0.13480(8) 0.750000 0.54246(7) 0.0455(3) Uani 1 2 d S T P . .
I2 I 0.05468(8) 0.750000 0.37803(8) 0.0484(4) Uani 1 2 d S T P . .
I4 I -0.21629(10) 0.750000 0.30950(10) 0.0658(5) Uani 1 2 d S T P . .
Cu1 Cu -0.1060(2) 0.65797(18) 0.40111(19) 0.1000(10) Uani 1 1 d . U . . .
S1 S 0.62850(15) 0.50067(19) 0.47065(14) 0.0189(5) Uani 1 1 d . . . . .
Cu2 Cu -0.0117(2) 0.6156(3) 0.49146(19) 0.0481(9) Uani 0.5 1 d . . P . .
N1 N 0.1660(6) 0.5048(7) 0.2854(5) 0.0252(19) Uani 1 1 d . . . . .
N2 N 0.4628(5) 0.4992(6) 0.4035(5) 0.0176(17) Uani 1 1 d . . . . .
C20 C 0.3079(6) 0.4989(7) 0.3804(5) 0.0170(19) Uani 1 1 d . . . . .
C18 C 0.1554(7) 0.5071(10) 0.3607(6) 0.034(3) Uani 1 1 d . . . . .
H18 H 0.099797 0.510857 0.380625 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0927(7) 0.5129(11) 0.2345(7) 0.036(3) Uani 1 1 d . . . . .
H17A H 0.040269 0.503394 0.262843 0.054 Uiso 1 1 calc R U . . .
H17B H 0.096940 0.462480 0.195672 0.054 Uiso 1 1 calc R U . . .
H17C H 0.092337 0.578121 0.211393 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3188(7) 0.4953(10) 0.3020(6) 0.030(3) Uani 1 1 d . . . . .
H21 H 0.373704 0.490195 0.280774 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3838(6) 0.4990(7) 0.4308(6) 0.018(2) Uani 1 1 d . . . . .
C22 C 0.2466(7) 0.4994(10) 0.2564(7) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.253658 0.498508 0.203835 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5178(6) 0.4994(8) 0.4642(6) 0.018(2) Uani 1 1 d . . . . .
C19 C 0.2248(7) 0.5039(11) 0.4096(6) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.216018 0.505200 0.461949 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6826(15) 0.250000 0.4024(13) 0.050(5) Uani 1 2 d S T P . .
C4 C 0.7291(13) 0.250000 0.4761(14) 0.048(5) Uani 1 2 d S T P . .
H4 H 0.789187 0.250000 0.477484 0.057 Uiso 1 2 calc R U P . .
C15 C 0.5872(15) 0.250000 0.4037(12) 0.047(5) Uani 1 2 d S T P . .
C1 C 0.6745(19) 0.250000 0.2692(18) 0.074(8) Uani 1 2 d S T P . .
H1 H 0.704573 0.250000 0.223294 0.089 Uiso 1 2 calc R U P . .
C6 C 0.5934(17) 0.250000 0.5443(15) 0.064(7) Uani 1 2 d S T P . .
C11 C 0.5470(15) 0.250000 0.4763(14) 0.050(5) Uani 1 2 d S TU P . .
C2 C 0.7221(16) 0.250000 0.3344(16) 0.064(6) Uani 1 2 d S T P . .
H2 H 0.782141 0.250000 0.331837 0.076 Uiso 1 2 calc R U P . .
C14 C 0.5415(14) 0.250000 0.3332(15) 0.055(6) Uani 1 2 d S T P . .
C12 C 0.4078(15) 0.250000 0.4059(13) 0.052(4) Uani 1 2 d S TU P . .
H12 H 0.347667 0.250000 0.405203 0.062 Uiso 1 2 calc R U P . .
C5 C 0.6830(19) 0.250000 0.5412(15) 0.065(7) Uani 1 2 d S T P . .
H5 H 0.713149 0.250000 0.586985 0.078 Uiso 1 2 calc R U P . .
C16 C 0.5855(19) 0.250000 0.2653(14) 0.065(7) Uani 1 2 d S T P . .
H16 H 0.556629 0.250000 0.218901 0.078 Uiso 1 2 calc R U P . .
C10 C 0.4508(15) 0.250000 0.4765(14) 0.055(5) Uani 1 2 d S TU P . .
C13 C 0.4515(17) 0.250000 0.3383(16) 0.067(6) Uani 1 2 d S TU P . .
H13 H 0.419621 0.250000 0.293346 0.081 Uiso 1 2 calc R U P . .
C8 C 0.4600(18) 0.250000 0.6141(15) 0.060(6) Uani 1 2 d S T P . .
H8 H 0.430264 0.250000 0.660108 0.072 Uiso 1 2 calc R U P . .
C9 C 0.4106(18) 0.250000 0.5437(18) 0.073(8) Uani 1 2 d S T P . .
H9 H 0.350537 0.250000 0.545504 0.088 Uiso 1 2 calc R U P . .
C7 C 0.545(2) 0.250000 0.6154(18) 0.079(9) Uani 1 2 d S T P . .
H7 H 0.573888 0.250000 0.661765 0.095 Uiso 1 2 calc 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu1 I1 Cu2 119.98(12) . 5_566 ?
Cu1 I1 Cu2 49.39(11) . . ?
Cu2 I1 Cu2 70.60(13) 5_566 . ?
Cu1 I3 Cu1 51.89(11) 7_575 . ?
Cu2 I3 Cu1 83.53(10) 7_575 . ?
Cu2 I3 Cu1 47.17(10) . . ?
Cu2 I3 Cu1 83.53(10) . 7_575 ?
Cu2 I3 Cu1 47.17(10) 7_575 7_575 ?
Cu2 I3 Cu2 80.79(17) 7_575 . ?
Cu1 I2 Cu1 51.93(11) . 7_575 ?
Cu1 I2 Cu2 46.26(9) . . ?
Cu1 I2 Cu2 81.68(9) . 7_575 ?
Cu1 I2 Cu2 81.68(10) 7_575 . ?
Cu1 I2 Cu2 46.26(9) 7_575 7_575 ?
Cu2 I2 Cu2 77.27(15) . 7_575 ?
Cu1 I4 Cu1 55.23(13) . 7_575 ?
I1 Cu1 I3 114.29(11) . . ?
I1 Cu1 I2 111.37(11) . . ?
I1 Cu1 I4 122.94(13) . . ?
I2 Cu1 I3 94.45(10) . . ?
I4 Cu1 I3 103.45(10) . . ?
I4 Cu1 I2 106.34(10) . . ?
Cu1 Cu1 I1 174.41(8) 7_575 . ?
Cu1 Cu1 I3 64.05(5) 7_575 . ?
Cu1 Cu1 I2 64.04(5) 7_575 . ?
Cu1 Cu1 I4 62.39(6) 7_575 . ?
Cu2 Cu1 I1 70.13(13) . . ?
Cu2 Cu1 I3 65.47(13) . . ?
Cu2 Cu1 I2 68.45(14) . . ?
Cu2 Cu1 I4 166.52(16) . . ?
Cu2 Cu1 Cu1 104.67(12) . 7_575 ?
C24 S1 C23 87.5(5) . 5_666 ?
I1 Cu2 I1 109.41(13) 5_566 . ?
I1 Cu2 I3 118.15(13) 5_566 . ?
I1 Cu2 I3 109.20(12) . . ?
I1 Cu2 I2 120.89(13) 5_566 . ?
I1 Cu2 I2 103.66(11) . . ?
I3 Cu2 I2 93.84(11) . . ?
Cu1 Cu2 I1 169.8(2) . 5_566 ?
Cu1 Cu2 I1 60.48(11) . . ?
Cu1 Cu2 I3 67.35(12) . . ?
Cu1 Cu2 I2 65.29(12) . . ?
C18 N1 C17 120.9(9) . . ?
C18 N1 C22 119.2(9) . . ?
C22 N1 C17 119.8(9) . . ?
C23 N2 C24 107.2(8) . . ?
C21 C20 C23 120.0(9) . . ?
C19 C20 C21 118.8(9) . . ?
C19 C20 C23 121.2(9) . . ?
N1 C18 H18 119.3 . . ?
N1 C18 C19 121.5(10) . . ?
C19 C18 H18 119.3 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(10) . . ?
C22 C21 H21 120.7 . . ?
N2 C23 S1 117.7(7) . 5_666 ?
N2 C23 C20 121.5(9) . . ?
C20 C23 S1 120.8(7) . 5_666 ?
N1 C22 C21 122.3(10) . . ?
N1 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N2 C24 S1 132.3(7) . . ?
N2 C24 C24 117.8(10) . 5_666 ?
C24 C24 S1 109.9(9) 5_666 . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(10) . . ?
C18 C19 H19 120.2 . . ?
C15 C3 C4 118.2(18) . . ?
C2 C3 C4 124(2) . . ?
C2 C3 C15 118(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119(2) . . ?
C5 C4 H4 120.5 . . ?
C11 C15 C3 116.9(19) . . ?
C11 C15 C14 124(2) . . ?
C14 C15 C3 119(2) . . ?
C2 C1 H1 117.2 . . ?
C2 C1 C16 126(3) . . ?
C16 C1 H1 117.2 . . ?
C11 C6 C7 118(3) . . ?
C5 C6 C11 119(2) . . ?
C5 C6 C7 123(3) . . ?
C15 C11 C10 116(2) . . ?
C6 C11 C15 123(2) . . ?
C6 C11 C10 121(2) . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C16 C14 C15 121(2) . . ?
C16 C14 C13 123(2) . . ?
C13 C14 C15 116(2) . . ?
C10 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C13 C12 C10 122(2) . . ?
C4 C5 C6 124(3) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C16 H16 121.5 . . ?
C14 C16 C1 117(3) . . ?
C14 C16 H16 121.5 . . ?
C12 C10 C11 118(2) . . ?
C9 C10 C11 118(2) . . ?
C9 C10 C12 124(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 C14 123(3) . . ?
C12 C13 H13 118.3 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 123(3) . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120(3) . . ?
C8 C7 H7 120.0 . . ?
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
I1 Cu1 2.554(3) . ?
I1 Cu2 2.633(3) 5_566 ?
I1 Cu2 2.761(4) . ?
I3 Cu1 2.804(3) . ?
I3 Cu1 2.804(3) 7_575 ?
I3 Cu2 2.764(4) 7_575 ?
I3 Cu2 2.764(4) . ?
I2 Cu1 2.802(4) 7_575 ?
I2 Cu1 2.802(4) . ?
I2 Cu2 2.869(4) . ?
I2 Cu2 2.869(4) 7_575 ?
I4 Cu1 2.647(3) 7_575 ?
I4 Cu1 2.647(3) . ?
Cu1 Cu1 2.454(5) 7_575 ?
Cu1 Cu2 2.228(5) . ?
S1 C23 1.741(10) 5_666 ?
S1 C24 1.717(9) . ?
N1 C18 1.333(14) . ?
N1 C17 1.447(14) . ?
N1 C22 1.350(14) . ?
N2 C23 1.313(13) . ?
N2 C24 1.365(12) . ?
C20 C21 1.387(14) . ?
C20 C23 1.470(13) . ?
C20 C19 1.386(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(16) . ?
C22 H22 0.9300 . ?
C24 C24 1.371(19) 5_666 ?
C19 H19 0.9300 . ?
C3 C4 1.48(3) . ?
C3 C15 1.48(3) . ?
C3 C2 1.34(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(3) . ?
C15 C11 1.42(3) . ?
C15 C14 1.43(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(4) . ?
C1 C16 1.38(4) . ?
C6 C11 1.39(4) . ?
C6 C5 1.39(4) . ?
C6 C7 1.46(4) . ?
C11 C10 1.49(3) . ?
C2 H2 0.9300 . ?
C14 C16 1.37(3) . ?
C14 C13 1.40(3) . ?
C12 H12 0.9300 . ?
C12 C10 1.41(3) . ?
C12 C13 1.37(3) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C10 C9 1.33(4) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.45(4) . ?
C8 C7 1.31(4) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
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 C18 C19 C20 0(2) . . . . ?
C20 C21 C22 N1 -1(2) . . . . ?
C18 N1 C22 C21 0.6(19) . . . . ?
C17 N1 C18 C19 -177.1(12) . . . . ?
C17 N1 C22 C21 177.6(12) . . . . ?
C21 C20 C23 S1 -177.9(9) . . . 5_666 ?
C21 C20 C23 N2 2.3(16) . . . . ?
C21 C20 C19 C18 -1.2(19) . . . . ?
C23 S1 C24 N2 179.5(11) 5_666 . . . ?
C23 S1 C24 C24 0.7(11) 5_666 . . 5_666 ?
C23 N2 C24 S1 -179.4(9) . . . . ?
C23 N2 C24 C24 -0.7(15) . . . 5_666 ?
C23 C20 C21 C22 -177.4(11) . . . . ?
C23 C20 C19 C18 177.8(11) . . . . ?
C22 N1 C18 C19 -0.1(19) . . . . ?
C24 N2 C23 S1 0.1(11) . . . 5_666 ?
C24 N2 C23 C20 179.9(9) . . . . ?
C19 C20 C21 C22 1.6(18) . . . . ?
C19 C20 C23 S1 3.2(14) . . . 5_666 ?
C19 C20 C23 N2 -176.6(11) . . . . ?
C3 C4 C5 C6 0.000(7) . . . . ?
C3 C15 C11 C6 0.000(5) . . . . ?
C3 C15 C11 C10 180.000(3) . . . . ?
C3 C15 C14 C16 0.000(3) . . . . ?
C3 C15 C14 C13 180.000(3) . . . . ?
C4 C3 C15 C11 0.000(4) . . . . ?
C4 C3 C15 C14 180.000(3) . . . . ?
C4 C3 C2 C1 180.000(3) . . . . ?
C15 C3 C4 C5 0.000(5) . . . . ?
C15 C3 C2 C1 0.000(4) . . . . ?
C15 C11 C10 C12 0.000(4) . . . . ?
C15 C11 C10 C9 180.000(5) . . . . ?
C15 C14 C16 C1 0.000(3) . . . . ?
C15 C14 C13 C12 0.000(4) . . . . ?
C6 C11 C10 C12 180.000(4) . . . . ?
C6 C11 C10 C9 0.000(6) . . . . ?
C11 C15 C14 C16 180.000(3) . . . . ?
C11 C15 C14 C13 0.000(4) . . . . ?
C11 C6 C5 C4 0.000(7) . . . . ?
C11 C6 C7 C8 0.000(7) . . . . ?
C11 C10 C9 C8 0.000(6) . . . . ?
C2 C3 C4 C5 180.000(4) . . . . ?
C2 C3 C15 C11 180.000(3) . . . . ?
C2 C3 C15 C14 0.000(4) . . . . ?
C2 C1 C16 C14 0.000(3) . . . . ?
C14 C15 C11 C6 180.000(5) . . . . ?
C14 C15 C11 C10 0.000(4) . . . . ?
C12 C10 C9 C8 180.000(5) . . . . ?
C5 C6 C11 C15 0.000(5) . . . . ?
C5 C6 C11 C10 180.000(5) . . . . ?
C5 C6 C7 C8 180.000(6) . . . . ?
C16 C1 C2 C3 0.000(4) . . . . ?
C16 C14 C13 C12 180.000(3) . . . . ?
C10 C12 C13 C14 0.000(4) . . . . ?
C13 C14 C16 C1 180.000(3) . . . . ?
C13 C12 C10 C11 0.000(4) . . . . ?
C13 C12 C10 C9 180.000(5) . . . . ?
C9 C8 C7 C6 0.000(9) . . . . ?
C7 C6 C11 C15 180.000(5) . . . . ?
C7 C6 C11 C10 0.000(6) . . . . ?
C7 C6 C5 C4 180.000(6) . . . . ?
C7 C8 C9 C10 0.000(7) . . . . ?
