#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:02:20 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241545.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_7241545
loop_
_publ_author_name
'Chojnacki, Jarosław'
'Mońka, Michał'
'Serdiuk, Illia E.'
'Bojarski, Piotr'
'Połoński, Tadeusz'
'Olszewska, Teresa'
_publ_section_title
;
 Copper(i) halide cluster-based coordination polymers modulated by chiral
 ditopic dithiodianthranilide ligands: synthesis, crystal structure and
 photoluminescence
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              299
_journal_page_last               307
_journal_paper_doi               10.1039/D0CE01589J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 Cu2 I2 N2 S2'
_chemical_formula_sum            'C28 H22 Cu2 I2 N2 S2'
_chemical_formula_weight         831.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.655(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2485(11)
_cell_length_b                   16.5225(8)
_cell_length_c                   21.3838(11)
_cell_measurement_reflns_used    78720
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.10
_cell_volume                     6180.8(6)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.292
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.4063
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.115
_refine_diff_density_min         -3.304
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0557
_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)+(0.0937P)²+44.3932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7370
_reflns_number_total             8343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01589j2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7241541--7241550.cif.'
_cod_database_code               7241545
_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   0.554
_shelx_estimated_absorpt_t_min   0.300
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.23863(2) 0.48315(2) 0.09837(2) 0.02929(10) Uani 1 1 d . . . . .
I2 I 0.37161(2) 0.29370(2) 0.04851(2) 0.02734(10) Uani 1 1 d . . . . .
Cu1 Cu 0.31914(3) 0.35616(4) 0.13142(3) 0.02824(15) Uani 1 1 d . . . . .
Cu2 Cu 0.250000 0.30681(6) 0.500000 0.02978(19) Uani 1 2 d S T P . .
Cu3 Cu 0.250000 0.39612(6) 0.000000 0.0309(2) Uani 1 2 d S T P . .
S1 S 0.34478(8) 0.28067(8) 0.22490(6) 0.0306(3) Uani 1 1 d . . . . .
S2 S 0.20874(7) 0.37554(8) 0.39837(6) 0.0284(2) Uani 1 1 d . . . . .
N1 N 0.3860(2) 0.3079(2) 0.3573(2) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.2653(2) 0.4467(2) 0.3190(2) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.3693(3) 0.3394(3) 0.2954(2) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.3764(3) 0.4281(3) 0.2916(2) 0.0253(9) Uani 1 1 d . . . . .
C3 C 0.4322(3) 0.4611(3) 0.2728(3) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.466417 0.426408 0.263873 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4373(3) 0.5442(4) 0.2673(3) 0.0342(11) Uani 1 1 d . . . . .
H4 H 0.475851 0.566503 0.255564 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3866(3) 0.5948(3) 0.2787(3) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.390095 0.651683 0.274236 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3302(3) 0.5632(3) 0.2967(2) 0.0281(9) Uani 1 1 d . . . . .
H6 H 0.295000 0.598037 0.303874 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3264(3) 0.4795(3) 0.3041(2) 0.0271(9) Uani 1 1 d . . . . .
C8 C 0.1878(3) 0.4518(3) 0.2632(2) 0.0277(9) Uani 1 1 d . . . . .
H8A H 0.156251 0.407741 0.269216 0.033 Uiso 1 1 calc R . . . .
H8B H 0.190980 0.442940 0.218688 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1480(3) 0.5325(3) 0.2604(3) 0.0290(10) Uani 1 1 d . . . . .
C10 C 0.1034(3) 0.5649(5) 0.1965(3) 0.0462(15) Uani 1 1 d . . . . .
H10 H 0.098791 0.537651 0.155901 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0650(4) 0.6378(5) 0.1919(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.034398 0.660175 0.148057 0.069 Uiso 1 1 calc R . . . .
C12 C 0.0714(4) 0.6775(4) 0.2504(4) 0.0468(15) Uani 1 1 d . . . . .
H12 H 0.044265 0.726533 0.247009 0.056 Uiso 1 1 calc R . . . .
C13 C 0.1172(4) 0.6461(4) 0.3144(4) 0.0433(14) Uani 1 1 d . . . . .
H13 H 0.122472 0.674128 0.354903 0.052 Uiso 1 1 calc R . . . .
C14 C 0.1555(3) 0.5732(4) 0.3192(3) 0.0356(11) Uani 1 1 d . . . . .
H14 H 0.186950 0.551563 0.363174 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2787(3) 0.4116(3) 0.3792(2) 0.0252(9) Uani 1 1 d . . . . .
C16 C 0.3596(3) 0.4057(3) 0.4308(2) 0.0256(9) Uani 1 1 d . . . . .
C17 C 0.3829(3) 0.4469(3) 0.4935(3) 0.0310(10) Uani 1 1 d . . . . .
H17 H 0.347733 0.480339 0.502206 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4577(3) 0.4387(4) 0.5431(3) 0.0363(11) Uani 1 1 d . . . . .
H18 H 0.473560 0.466721 0.585593 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5082(3) 0.3904(4) 0.5307(3) 0.0365(11) Uani 1 1 d . . . . .
H19 H 0.559094 0.385345 0.564757 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4863(3) 0.3484(3) 0.4689(3) 0.0312(10) Uani 1 1 d . . . . .
H20 H 0.521727 0.314696 0.460727 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4114(3) 0.3567(3) 0.4191(2) 0.0249(9) Uani 1 1 d . . . . .
C22 C 0.3791(3) 0.2195(3) 0.3683(2) 0.0242(8) Uani 1 1 d . . . . .
H22A H 0.340620 0.195644 0.325347 0.029 Uiso 1 1 calc R . . . .
H22B H 0.360566 0.212413 0.404673 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4542(3) 0.1740(3) 0.3888(2) 0.0252(9) Uani 1 1 d . . . . .
C24 C 0.5058(3) 0.1935(4) 0.3615(3) 0.0370(12) Uani 1 1 d . . . . .
H24 H 0.494805 0.236206 0.329020 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5742(3) 0.1500(4) 0.3817(3) 0.0351(11) Uani 1 1 d . . . . .
H25 H 0.609363 0.162697 0.362551 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5904(4) 0.0889(4) 0.4295(4) 0.0472(15) Uani 1 1 d . . . . .
H26 H 0.636531 0.058973 0.442905 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5402(4) 0.0710(5) 0.4579(5) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.551930 0.029386 0.491360 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4716(3) 0.1141(4) 0.4376(4) 0.0469(16) Uani 1 1 d . . . . .
H28 H 0.437033 0.101768 0.457477 0.056 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'
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 Cu3 61.58(2) . . ?
Cu1 I2 Cu2 89.134(19) . 7 ?
Cu1 I2 Cu3 59.617(15) . . ?
Cu2 I2 Cu3 76.45(3) 7 . ?
I1 Cu1 I2 120.50(2) . . ?
I1 Cu1 Cu3 61.14(2) . . ?
I2 Cu1 Cu3 62.570(19) . . ?
S1 Cu1 I1 126.55(4) . . ?
S1 Cu1 I2 112.75(4) . . ?
S1 Cu1 Cu3 156.64(5) . . ?
I2 Cu2 I2 104.07(4) 7 8 ?
S2 Cu2 I2 125.01(3) . 8 ?
S2 Cu2 I2 92.22(3) 2_556 8 ?
S2 Cu2 I2 125.01(3) 2_556 7 ?
S2 Cu2 I2 92.22(3) . 7 ?
S2 Cu2 S2 120.29(8) . 2_556 ?
I1 Cu3 I1 113.76(4) . 2 ?
I1 Cu3 I2 112.368(10) . . ?
I1 Cu3 I2 112.367(10) 2 2 ?
I1 Cu3 I2 107.431(11) 2 . ?
I1 Cu3 I2 107.430(10) . 2 ?
I1 Cu3 Cu1 57.276(16) . . ?
I1 Cu3 Cu1 144.45(3) 2 . ?
I1 Cu3 Cu1 144.45(3) . 2 ?
I1 Cu3 Cu1 57.272(16) 2 2 ?
I2 Cu3 I2 103.03(4) . 2 ?
Cu1 Cu3 I2 57.814(19) . . ?
Cu1 Cu3 I2 102.81(3) 2 . ?
Cu1 Cu3 I2 102.81(3) . 2 ?
Cu1 Cu3 I2 57.817(19) 2 2 ?
Cu1 Cu3 Cu1 151.06(5) . 2 ?
C1 S1 Cu1 110.76(18) . . ?
C15 S2 Cu2 114.49(17) . . ?
C1 N1 C21 122.6(4) . . ?
C1 N1 C22 122.6(4) . . ?
C21 N1 C22 114.8(4) . . ?
C7 N2 C8 116.2(4) . . ?
C15 N2 C7 121.9(4) . . ?
C15 N2 C8 121.8(4) . . ?
N1 C1 S1 121.7(4) . . ?
N1 C1 C2 117.0(4) . . ?
C2 C1 S1 121.3(3) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 120.5(4) . . ?
C7 C2 C3 119.5(5) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 120.2(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 C6 C7 119.1(5) . . ?
C2 C7 N2 120.3(4) . . ?
C2 C7 C6 120.6(5) . . ?
C6 C7 N2 118.9(4) . . ?
N2 C8 C9 113.8(4) . . ?
C10 C9 C8 118.2(5) . . ?
C14 C9 C8 122.0(5) . . ?
C14 C9 C10 119.8(5) . . ?
C9 C10 C11 119.8(6) . . ?
C12 C11 C10 120.3(6) . . ?
C11 C12 C13 120.0(6) . . ?
C12 C13 C14 119.9(6) . . ?
C9 C14 C13 120.2(6) . . ?
N2 C15 S2 122.7(4) . . ?
N2 C15 C16 117.6(4) . . ?
C16 C15 S2 119.7(3) . . ?
C17 C16 C15 119.7(4) . . ?
C21 C16 C15 120.9(4) . . ?
C21 C16 C17 119.3(4) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C20 121.2(5) . . ?
C19 C20 C21 118.7(5) . . ?
C16 C21 N1 119.7(4) . . ?
C16 C21 C20 120.8(4) . . ?
C20 C21 N1 119.2(4) . . ?
N1 C22 C23 113.1(4) . . ?
C24 C23 C22 121.7(4) . . ?
C28 C23 C22 118.5(4) . . ?
C28 C23 C24 119.8(5) . . ?
C23 C24 C25 119.9(5) . . ?
C26 C25 C24 119.9(5) . . ?
C27 C26 C25 120.2(5) . . ?
C26 C27 C28 120.1(6) . . ?
C23 C28 C27 120.1(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
I1 Cu1 2.5278(7) . ?
I1 Cu3 2.6315(6) . ?
I2 Cu1 2.5926(7) . ?
I2 Cu2 2.6997(7) 7 ?
I2 Cu3 2.7190(7) . ?
Cu1 Cu3 2.6427(6) . ?
Cu1 S1 2.2298(13) . ?
Cu2 S2 2.2811(13) 2_556 ?
Cu2 S2 2.2810(13) . ?
S1 C1 1.686(5) . ?
S2 C15 1.671(5) . ?
N1 C1 1.330(6) . ?
N1 C21 1.449(6) . ?
N1 C22 1.494(6) . ?
N2 C7 1.445(6) . ?
N2 C8 1.473(6) . ?
N2 C15 1.337(6) . ?
C1 C2 1.477(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.390(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.383(8) . ?
C5 C6 1.395(7) . ?
C6 C7 1.397(7) . ?
C8 C9 1.526(7) . ?
C9 C10 1.383(8) . ?
C9 C14 1.381(7) . ?
C10 C11 1.394(10) . ?
C11 C12 1.372(11) . ?
C12 C13 1.382(10) . ?
C13 C14 1.393(8) . ?
C15 C16 1.489(6) . ?
C16 C17 1.399(7) . ?
C16 C21 1.387(7) . ?
C17 C18 1.394(8) . ?
C18 C19 1.368(9) . ?
C19 C20 1.393(7) . ?
C20 C21 1.397(7) . ?
C22 C23 1.522(7) . ?
C23 C24 1.384(7) . ?
C23 C28 1.374(7) . ?
C24 C25 1.400(7) . ?
C25 C26 1.377(8) . ?
C26 C27 1.370(9) . ?
C27 C28 1.399(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
Cu1 S1 C1 N1 179.0(3) . . . . ?
Cu1 S1 C1 C2 -3.7(4) . . . . ?
Cu2 S2 C15 N2 173.6(3) . . . . ?
Cu2 S2 C15 C16 -7.0(4) . . . . ?
S1 C1 C2 C3 -63.6(6) . . . . ?
S1 C1 C2 C7 114.1(4) . . . . ?
S2 C15 C16 C17 -63.4(6) . . . . ?
S2 C15 C16 C21 113.4(5) . . . . ?
N1 C1 C2 C3 113.9(5) . . . . ?
N1 C1 C2 C7 -68.4(6) . . . . ?
N1 C22 C23 C24 -36.9(6) . . . . ?
N1 C22 C23 C28 140.9(5) . . . . ?
N2 C8 C9 C10 141.7(5) . . . . ?
N2 C8 C9 C14 -38.2(7) . . . . ?
N2 C15 C16 C17 116.1(5) . . . . ?
N2 C15 C16 C21 -67.1(6) . . . . ?
C1 N1 C21 C16 73.3(6) . . . . ?
C1 N1 C21 C20 -112.2(5) . . . . ?
C1 N1 C22 C23 95.6(5) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C1 C2 C7 N2 -1.8(7) . . . . ?
C1 C2 C7 C6 -176.4(4) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C3 C2 C7 N2 175.9(4) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C6 C7 N2 -176.6(4) . . . . ?
C5 C6 C7 C2 -1.9(7) . . . . ?
C7 N2 C8 C9 -84.8(5) . . . . ?
C7 N2 C15 S2 178.3(4) . . . . ?
C7 N2 C15 C16 -1.2(7) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C8 N2 C7 C2 -105.4(5) . . . . ?
C8 N2 C7 C6 69.3(6) . . . . ?
C8 N2 C15 S2 -3.7(7) . . . . ?
C8 N2 C15 C16 176.9(4) . . . . ?
C8 C9 C10 C11 178.9(6) . . . . ?
C8 C9 C14 C13 -178.9(5) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C12 C13 C14 -1.4(10) . . . . ?
C12 C13 C14 C9 0.1(9) . . . . ?
C14 C9 C10 C11 -1.2(9) . . . . ?
C15 N2 C7 C2 72.8(6) . . . . ?
C15 N2 C7 C6 -112.5(5) . . . . ?
C15 N2 C8 C9 97.0(5) . . . . ?
C15 C16 C17 C18 177.2(5) . . . . ?
C15 C16 C21 N1 -2.7(7) . . . . ?
C15 C16 C21 C20 -177.0(5) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C16 C21 N1 174.1(4) . . . . ?
C17 C16 C21 C20 -0.2(7) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 N1 -174.5(5) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C21 N1 C1 S1 176.4(3) . . . . ?
C21 N1 C1 C2 -1.0(7) . . . . ?
C21 N1 C22 C23 -85.1(5) . . . . ?
C21 C16 C17 C18 0.4(8) . . . . ?
C22 N1 C1 S1 -4.4(6) . . . . ?
C22 N1 C1 C2 178.1(4) . . . . ?
C22 N1 C21 C16 -105.9(5) . . . . ?
C22 N1 C21 C20 68.5(6) . . . . ?
C22 C23 C24 C25 -179.9(5) . . . . ?
C22 C23 C28 C27 -179.9(7) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C24 C23 C28 C27 -2.0(11) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
C25 C26 C27 C28 1.0(14) . . . . ?
C26 C27 C28 C23 0.4(14) . . . . ?
C28 C23 C24 C25 2.3(9) . . . . ?
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 0.046 0.177 0.817 7.3 0.4 ?
2 -0.250 0.250 -0.022 495.4 78.0 'C2 H3 N'
3 0.046 0.323 0.317 7.3 0.0 ?
4 -0.046 0.677 0.683 7.3 0.4 ?
5 0.250 0.750 -0.693 495.4 78.0 'C2 H3 N'
6 -0.046 0.823 0.183 7.3 0.4 ?
7 0.454 0.177 0.183 7.3 0.4 ?
8 0.454 0.323 0.683 7.3 0.4 ?
9 0.546 0.677 0.317 7.3 0.4 ?
10 0.546 0.823 0.817 7.3 0.0 ?
