#------------------------------------------------------------------------------
#$Date: 2020-08-14 01:39:05 +0300 (Fri, 14 Aug 2020) $
#$Revision: 255296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135155.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_4135155
loop_
_publ_author_name
'Han, Haixiang'
'Yao, Yuan'
'Bhargava, Anuj'
'Wei, Zheng'
'Tang, Zhichu'
'Suntivich, Jin'
'Voznyy, Oleksandr'
'Robinson, Richard D.'
_publ_section_title
;
 Tertiary Hierarchical Complexity in Assemblies of Sulfur-Bridged Metal
 Chiral Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c04764
_journal_year                    2020
_chemical_formula_moiety         '(C84 H48 Cu13 N12 O12 S12), 1(C2 H3 N)'
_chemical_formula_sum            'C86 H51 Cu13 N13 O12 S12'
_chemical_formula_weight         2669.14
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.8513(2)
_cell_length_b                   18.8513(2)
_cell_length_c                   49.4010(6)
_cell_measurement_reflns_used    17456
_cell_measurement_temperature    253(1)
_cell_measurement_theta_max      63.5240
_cell_measurement_theta_min      3.2260
_cell_volume                     15203.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      253(1)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  HyPix
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            68399
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        63.572
_diffrn_reflns_theta_max         63.572
_diffrn_reflns_theta_min         3.245
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.699
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             7938
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.1021
_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)+(0.1692P)²+230.9269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.2953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2501
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04764_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        15203.7(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4135155
_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   0.715
_shelx_estimated_absorpt_t_min   0.486
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
2.b Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C2), C14(C9,C10,C11,C12,C13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Cu1 Cu 0.666667 0.333333 0.70955(5) 0.0684(7) Uani 1 3 d S T P . .
Cu2 Cu 0.54112(9) 0.25125(9) 0.67356(3) 0.0692(5) Uani 1 1 d . . . . .
Cu3 Cu 0.666667 0.333333 0.62659(5) 0.0689(7) Uani 1 3 d S T P . .
Cu4 Cu 0.57788(11) 0.333333 0.583333 0.0753(7) Uani 1 2 d S T P . .
S1 S 0.62921(15) 0.42992(15) 0.71212(5) 0.0694(7) Uani 1 1 d . . . . .
S2 S 0.56211(14) 0.19937(13) 0.63565(4) 0.0600(6) Uani 1 1 d . . . . .
O1 O 0.4974(4) 0.4346(4) 0.69720(15) 0.0752(18) Uani 1 1 d . . . . .
O2 O 0.4096(4) 0.1153(4) 0.61787(12) 0.0650(15) Uani 1 1 d . . . . .
N1 N 0.4983(5) 0.3257(5) 0.68025(14) 0.0626(18) Uani 1 1 d . . . . .
N2 N 0.4789(4) 0.2384(5) 0.59818(15) 0.0622(18) Uani 1 1 d . . . . .
C1 C 0.5374(5) 0.3905(5) 0.69553(18) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.3668(5) 0.4090(4) 0.67591(17) 0.105(4) Uani 1 1 d . . . . .
H3 H 0.366819 0.454873 0.683342 0.125 Uiso 1 1 calc R . . . .
C4 C 0.3038(4) 0.3565(5) 0.65878(18) 0.104(4) Uani 1 1 d G . . . .
H4 H 0.261130 0.366843 0.654630 0.125 Uiso 1 1 calc R . . . .
C5 C 0.3037(4) 0.2886(5) 0.64779(14) 0.091(3) Uani 1 1 d G . . . .
H5 H 0.261110 0.253059 0.636202 0.109 Uiso 1 1 calc R . . . .
C6 C 0.3668(4) 0.2732(4) 0.65392(13) 0.078(3) Uani 1 1 d G . . . .
H6 H 0.366778 0.227305 0.646485 0.094 Uiso 1 1 calc R . . . .
C7 C 0.4298(3) 0.3257(4) 0.67105(14) 0.070(2) Uani 1 1 d G . . . .
C2 C 0.4298(4) 0.3936(4) 0.68204(13) 0.076(3) Uani 1 1 d G . . . .
C8 C 0.4832(5) 0.1892(5) 0.61615(16) 0.0559(19) Uani 1 1 d . . . . .
C14 C 0.4002(3) 0.1984(3) 0.58788(13) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.3591(3) 0.1214(4) 0.59985(11) 0.065(2) Uani 1 1 d G . . . .
C10 C 0.2784(4) 0.0667(3) 0.59279(14) 0.092(4) Uani 1 1 d G . . . .
H10 H 0.250568 0.014639 0.600883 0.111 Uiso 1 1 calc R . . . .
C11 C 0.2387(3) 0.0890(5) 0.57375(15) 0.104(4) Uani 1 1 d G . . . .
H11 H 0.184124 0.051950 0.568978 0.125 Uiso 1 1 calc R . . . .
C12 C 0.2798(4) 0.1660(5) 0.56178(14) 0.101(4) Uani 1 1 d G . . . .
H12 H 0.253003 0.181007 0.548909 0.121 Uiso 1 1 calc R . . . .
C13 C 0.3605(4) 0.2207(4) 0.56884(14) 0.084(3) Uani 1 1 d G . . . .
H13 H 0.388327 0.272753 0.560745 0.101 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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
Cu2 Cu1 Cu2 82.38(7) 2_655 . ?
Cu2 Cu1 Cu2 82.38(7) 3_665 . ?
Cu2 Cu1 Cu2 82.38(7) 2_655 3_665 ?
S1 Cu1 Cu2 54.52(7) 3_665 2_655 ?
S1 Cu1 Cu2 136.74(11) 2_655 3_665 ?
S1 Cu1 Cu2 136.74(11) 3_665 . ?
S1 Cu1 Cu2 87.82(8) 2_655 2_655 ?
S1 Cu1 Cu2 54.52(7) . 3_665 ?
S1 Cu1 Cu2 136.74(11) . 2_655 ?
S1 Cu1 Cu2 87.82(8) . . ?
S1 Cu1 Cu2 87.82(8) 3_665 3_665 ?
S1 Cu1 Cu2 54.52(7) 2_655 . ?
S1 Cu1 S1 119.682(17) 3_665 2_655 ?
S1 Cu1 S1 119.687(18) 3_665 . ?
S1 Cu1 S1 119.688(17) 2_655 . ?
S1 Cu2 Cu1 52.28(7) 2_655 . ?
S2 Cu2 Cu1 119.92(9) . . ?
S2 Cu2 S1 111.78(11) . 2_655 ?
N1 Cu2 Cu1 92.0(2) . . ?
N1 Cu2 S1 115.4(2) . 2_655 ?
N1 Cu2 S2 132.7(2) . . ?
Cu4 Cu3 Cu4 64.56(8) 3_665 . ?
Cu4 Cu3 Cu4 64.56(8) 2_655 . ?
Cu4 Cu3 Cu4 64.55(8) 2_655 3_665 ?
S2 Cu3 Cu4 137.94(11) . 3_665 ?
S2 Cu3 Cu4 87.94(7) . . ?
S2 Cu3 Cu4 137.94(11) 3_665 2_655 ?
S2 Cu3 Cu4 87.94(7) 3_665 3_665 ?
S2 Cu3 Cu4 75.23(7) 3_665 . ?
S2 Cu3 Cu4 87.94(7) 2_655 2_655 ?
S2 Cu3 Cu4 75.23(7) 2_655 3_665 ?
S2 Cu3 Cu4 137.94(11) 2_655 . ?
S2 Cu3 Cu4 75.23(7) . 2_655 ?
S2 Cu3 S2 116.43(5) 2_655 3_665 ?
S2 Cu3 S2 116.43(5) 2_655 . ?
S2 Cu3 S2 116.44(5) . 3_665 ?
Cu3 Cu4 Cu3 103.86(10) 16_545 . ?
Cu3 Cu4 Cu4 57.72(4) 16_545 2_655 ?
Cu3 Cu4 Cu4 57.72(4) . 3_665 ?
Cu3 Cu4 Cu4 57.72(4) 16_545 3_665 ?
Cu3 Cu4 Cu4 57.72(4) . 2_655 ?
Cu4 Cu4 Cu4 59.999(1) 3_665 2_655 ?
N2 Cu4 Cu3 90.6(2) 17 16_545 ?
N2 Cu4 Cu3 126.7(2) 17 . ?
N2 Cu4 Cu3 126.7(2) . 16_545 ?
N2 Cu4 Cu3 90.7(2) . . ?
N2 Cu4 Cu4 145.1(2) 17 2_655 ?
N2 Cu4 Cu4 92.0(2) . 2_655 ?
N2 Cu4 Cu4 145.1(2) . 3_665 ?
N2 Cu4 Cu4 92.0(2) 17 3_665 ?
N2 Cu4 N2 120.9(4) . 17 ?
Cu1 S1 Cu2 73.20(9) . 3_665 ?
C1 S1 Cu1 106.1(3) . . ?
C1 S1 Cu2 96.4(3) . 3_665 ?
Cu2 S2 Cu3 85.76(10) . . ?
C8 S2 Cu2 100.8(3) . . ?
C8 S2 Cu3 103.3(3) . . ?
C2 O1 C1 105.6(6) . . ?
C9 O2 C8 105.5(6) . . ?
C1 N1 Cu2 121.6(6) . . ?
C1 N1 C7 106.4(7) . . ?
C7 N1 Cu2 132.0(6) . . ?
C8 N2 Cu4 121.7(6) . . ?
C8 N2 C14 107.0(7) . . ?
C14 N2 Cu4 129.0(5) . . ?
O1 C1 S1 116.7(7) . . ?
N1 C1 S1 131.1(7) . . ?
N1 C1 O1 112.1(8) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
N1 C7 C6 132.2(5) . . ?
N1 C7 C2 107.8(5) . . ?
C6 C7 C2 120.0 . . ?
O1 C2 C3 131.8(5) . . ?
O1 C2 C7 108.2(5) . . ?
C7 C2 C3 120.0 . . ?
O2 C8 S2 117.1(6) . . ?
N2 C8 S2 131.5(7) . . ?
N2 C8 O2 111.3(7) . . ?
N2 C14 C9 107.4(5) . . ?
N2 C14 C13 132.6(5) . . ?
C9 C14 C13 120.0 . . ?
O2 C9 C14 108.7(5) . . ?
O2 C9 C10 131.2(5) . . ?
C14 C9 C10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 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
Cu1 Cu2 2.737(2) 3_665 ?
Cu1 Cu2 2.737(2) . ?
Cu1 Cu2 2.737(2) 2_655 ?
Cu1 S1 2.262(3) 3_665 ?
Cu1 S1 2.262(3) . ?
Cu1 S1 2.262(3) 2_655 ?
Cu2 S1 2.328(3) 2_655 ?
Cu2 S2 2.238(3) . ?
Cu2 N1 1.964(8) . ?
Cu3 Cu4 2.714(2) . ?
Cu3 Cu4 2.714(2) 3_665 ?
Cu3 Cu4 2.714(2) 2_655 ?
Cu3 S2 2.342(2) . ?
Cu3 S2 2.342(2) 2_655 ?
Cu3 S2 2.342(2) 3_665 ?
Cu4 Cu4 2.899(4) 3_665 ?
Cu4 Cu4 2.899(4) 2_655 ?
Cu4 N2 1.970(7) . ?
Cu4 N2 1.970(7) 17 ?
S1 C1 1.712(9) . ?
S2 C8 1.700(9) . ?
O1 C1 1.376(11) . ?
O1 C2 1.340(9) . ?
O2 C8 1.394(11) . ?
O2 C9 1.349(8) . ?
N1 C1 1.306(12) . ?
N1 C7 1.370(9) . ?
N2 C8 1.316(11) . ?
N2 C14 1.382(9) . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C3 C2 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 H5 0.9400 . ?
C5 C6 1.3900 . ?
C6 H6 0.9400 . ?
C6 C7 1.3900 . ?
C7 C2 1.3900 . ?
C14 C9 1.3900 . ?
C14 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9400 . ?
C10 C11 1.3900 . ?
C11 H11 0.9400 . ?
C11 C12 1.3900 . ?
C12 H12 0.9400 . ?
C12 C13 1.3900 . ?
C13 H13 0.9400 . ?
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
Cu1 S1 C1 O1 172.5(6) . . . . ?
Cu1 S1 C1 N1 -10.5(9) . . . . ?
Cu2 S1 C1 O1 -113.2(6) 3_665 . . . ?
Cu2 S1 C1 N1 63.8(9) 3_665 . . . ?
Cu2 S2 C8 O2 -89.7(6) . . . . ?
Cu2 S2 C8 N2 93.5(8) . . . . ?
Cu2 N1 C1 S1 2.0(12) . . . . ?
Cu2 N1 C1 O1 179.1(6) . . . . ?
Cu2 N1 C7 C6 0.3(11) . . . . ?
Cu2 N1 C7 C2 -179.4(5) . . . . ?
Cu3 S2 C8 O2 -177.8(6) . . . . ?
Cu3 S2 C8 N2 5.3(9) . . . . ?
Cu4 N2 C8 S2 14.1(12) . . . . ?
Cu4 N2 C8 O2 -162.9(5) . . . . ?
Cu4 N2 C14 C9 160.4(5) . . . . ?
Cu4 N2 C14 C13 -18.1(11) . . . . ?
O2 C9 C10 C11 178.3(7) . . . . ?
N1 C7 C2 O1 1.0(6) . . . . ?
N1 C7 C2 C3 179.7(6) . . . . ?
N2 C14 C9 O2 2.6(6) . . . . ?
N2 C14 C9 C10 -178.7(6) . . . . ?
N2 C14 C13 C12 178.4(8) . . . . ?
C1 O1 C2 C3 -179.3(6) . . . . ?
C1 O1 C2 C7 -0.7(7) . . . . ?
C1 N1 C7 C6 178.8(6) . . . . ?
C1 N1 C7 C2 -0.8(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C2 O1 178.4(8) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 N1 -179.7(8) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C7 C2 O1 -178.7(6) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C7 N1 C1 S1 -176.8(7) . . . . ?
C7 N1 C1 O1 0.4(10) . . . . ?
C2 O1 C1 S1 177.8(6) . . . . ?
C2 O1 C1 N1 0.2(10) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 O2 C9 C14 -1.6(7) . . . . ?
C8 O2 C9 C10 179.9(6) . . . . ?
C8 N2 C14 C9 -2.5(7) . . . . ?
C8 N2 C14 C13 179.0(6) . . . . ?
C14 N2 C8 S2 178.5(7) . . . . ?
C14 N2 C8 O2 1.5(9) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 O2 C8 S2 -177.4(5) . . . . ?
C9 O2 C8 N2 0.1(9) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C13 C14 C9 O2 -178.7(6) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.530 -0.762 -0.489 3133.5 128.0 6(C2H3N)
