#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:25:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044946.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_7044946
loop_
_publ_author_name
'Vasylevskyi, Serhii I.'
'Regeta, Khrystyna'
'Ruggi, Albert'
'Petoud, Stéphane'
'Piguet, Claude'
'Fromm, Katharina M.'
_publ_section_title
;
 cis- and trans-9,10-di(1H-imidazol-1-yl)-anthracene based coordination
 polymers of ZnII and CdII: synthesis, crystal
 structures and luminescence properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              596
_journal_page_last               607
_journal_paper_doi               10.1039/c7dt03758a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H42 N8 O6 S2 Zn,2(C H2 Cl2),2(C H4 O)'
_chemical_formula_sum            'C58 H54 Cl4 N8 O8 S2 Zn'
_chemical_formula_weight         1262.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                111.157(12)
_cell_angle_beta                 93.629(13)
_cell_angle_gamma                110.389(12)
_cell_formula_units_Z            1
_cell_length_a                   11.7749(19)
_cell_length_b                   12.2678(19)
_cell_length_c                   12.1740(19)
_cell_measurement_reflns_used    17453
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.83
_cell_volume                     1500.9(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19284
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.172
_diffrn_reflns_theta_max         25.172
_diffrn_reflns_theta_min         1.837
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.4275
_exptl_absorpt_correction_T_min  0.1359
_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            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0518
_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)+(0.0647P)²+0.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4448
_reflns_number_total             5343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_original_cell_volume        1500.9(4)
_cod_database_code               7044946
_shelx_shelxl_version_number     2014/7
_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'
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
Zn1 Zn 0.5000 0.5000 0.5000 0.04455(16) Uani 1 2 d S . P
S1 S 0.73284(7) 0.57426(7) 0.75089(6) 0.0537(2) Uani 1 1 d . . .
O1 O 0.6458(2) 0.5469(2) 0.64498(19) 0.0672(6) Uani 1 1 d . . .
O2 O 0.7706(3) 0.4718(2) 0.7384(3) 0.0798(7) Uani 1 1 d . . .
O3 O 0.6873(2) 0.6173(2) 0.85978(19) 0.0721(7) Uani 1 1 d . . .
N1 N 0.3691(2) 0.3885(2) 0.5707(2) 0.0513(6) Uani 1 1 d . . .
N2 N 0.2086(2) 0.2327(2) 0.5767(2) 0.0502(6) Uani 1 1 d . . .
N3 N 0.5296(2) 0.3345(2) 0.3929(2) 0.0520(6) Uani 1 1 d . . .
N4 N 0.5352(3) 0.1741(2) 0.2392(2) 0.0558(6) Uani 1 1 d . . .
C1 C 0.3685(3) 0.4065(3) 0.6894(3) 0.0572(8) Uani 1 1 d . . .
H1 H 0.4270 0.4742 0.7559 0.069 Uiso 1 1 calc R U .
C2 C 0.2707(3) 0.3113(3) 0.6948(3) 0.0568(8) Uani 1 1 d . . .
H2 H 0.2495 0.3009 0.7637 0.068 Uiso 1 1 calc R U .
C3 C 0.2719(3) 0.2833(3) 0.5063(3) 0.0514(7) Uani 1 1 d . . .
H3 H 0.2493 0.2479 0.4226 0.062 Uiso 1 1 calc R U .
C4 C 0.4983(3) 0.2719(3) 0.2741(2) 0.0530(7) Uani 1 1 d . . .
H4 H 0.4568 0.2923 0.2219 0.064 Uiso 1 1 calc R U .
C5 C 0.5891(4) 0.2743(3) 0.4351(3) 0.0644(9) Uani 1 1 d . . .
H5 H 0.6216 0.2981 0.5158 0.077 Uiso 1 1 calc R U .
C6 C 0.5932(4) 0.1757(3) 0.3421(3) 0.0715(10) Uani 1 1 d . . .
H6 H 0.6283 0.1197 0.3462 0.086 Uiso 1 1 calc R U .
C7 C 0.6134(3) 0.1090(3) 0.0560(3) 0.0545(7) Uani 1 1 d . . .
C8 C 0.5162(3) 0.0856(3) 0.1162(2) 0.0537(7) Uani 1 1 d . . .
C9 C 0.4040(3) -0.0188(3) 0.0655(3) 0.0542(7) Uani 1 1 d . . .
C10 C 0.3053(3) -0.0438(3) 0.1272(3) 0.0662(9) Uani 1 1 d . . .
H10 H 0.3156 0.0127 0.2062 0.079 Uiso 1 1 calc R U .
C11 C 0.1976(4) -0.1469(4) 0.0741(3) 0.0737(10) Uani 1 1 d . . .
H11 H 0.1346 -0.1603 0.1162 0.088 Uiso 1 1 calc R U .
C12 C 0.1802(4) -0.2350(4) -0.0459(3) 0.0741(10) Uani 1 1 d . . .
H12 H 0.1057 -0.3061 -0.0819 0.089 Uiso 1 1 calc R U .
C13 C 0.2709(3) -0.2169(3) -0.1085(3) 0.0656(8) Uani 1 1 d . . .
H13 H 0.2576 -0.2757 -0.1871 0.079 Uiso 1 1 calc R U .
C14 C 0.1176(3) 0.0012(3) 0.4801(2) 0.0482(6) Uani 1 1 d . . .
C15 C 0.1017(3) 0.1141(3) 0.5366(2) 0.0477(6) Uani 1 1 d . . .
C16 C -0.0122(3) 0.1178(3) 0.5577(2) 0.0484(6) Uani 1 1 d . . .
C17 C -0.0294(3) 0.2328(3) 0.6127(3) 0.0609(8) Uani 1 1 d . . .
H17 H 0.0382 0.3104 0.6378 0.073 Uiso 1 1 calc R U .
C18 C -0.1423(4) 0.2318(3) 0.6292(3) 0.0711(9) Uani 1 1 d . . .
H18 H -0.1513 0.3083 0.6661 0.085 Uiso 1 1 calc R U .
C19 C -0.2463(3) 0.1151(4) 0.5905(3) 0.0697(9) Uani 1 1 d . . .
H19 H -0.3236 0.1157 0.6015 0.084 Uiso 1 1 calc R U .
C20 C -0.2357(3) 0.0026(3) 0.5379(3) 0.0591(8) Uani 1 1 d . . .
H20 H -0.3055 -0.0731 0.5131 0.071 Uiso 1 1 calc R U .
C21 C 1.1854(4) 1.0218(5) 0.7838(5) 0.1118(17) Uani 1 1 d . . .
H21A H 1.1665 1.0952 0.7983 0.168 Uiso 1 1 calc R U .
H21B H 1.2166 1.0018 0.7113 0.168 Uiso 1 1 calc R U .
H21C H 1.2471 1.0396 0.8506 0.168 Uiso 1 1 calc R U .
C22 C 1.0699(3) 0.9104(4) 0.7701(4) 0.0756(10) Uani 1 1 d . . .
C23 C 0.9837(4) 0.9289(4) 0.8384(4) 0.0773(10) Uani 1 1 d . . .
H23 H 0.9942 1.0114 0.8877 0.093 Uiso 1 1 calc R U .
C24 C 0.8820(3) 0.8270(3) 0.8349(3) 0.0658(8) Uani 1 1 d . . .
H24 H 0.8257 0.8410 0.8828 0.079 Uiso 1 1 calc R U .
C25 C 0.8644(3) 0.7050(3) 0.7603(2) 0.0544(7) Uani 1 1 d . . .
C26 C 0.9485(3) 0.6852(4) 0.6876(3) 0.0696(9) Uani 1 1 d . . .
H26 H 0.9364 0.6030 0.6355 0.083 Uiso 1 1 calc R U .
C27 C 1.0494(4) 0.7881(4) 0.6936(4) 0.0787(10) Uani 1 1 d . . .
H27 H 1.1051 0.7746 0.6447 0.094 Uiso 1 1 calc R U .
O4 O 0.8680(3) 0.6870(3) 1.0726(3) 0.1055(10) Uani 1 1 d . . .
H4A H 0.8070 0.6704 1.0233 0.158 Uiso 1 1 calc R U .
C28 C 0.8841(5) 0.5753(5) 1.0566(4) 0.1108(16) Uani 1 1 d . . .
H28A H 0.8894 0.5341 0.9746 0.166 Uiso 1 1 calc R U .
H28B H 0.8148 0.5193 1.0742 0.166 Uiso 1 1 calc R U .
H28C H 0.9591 0.5956 1.1099 0.166 Uiso 1 1 calc R U .
Cl1 Cl 0.51605(13) 0.67680(13) 1.03113(11) 0.1078(4) Uani 1 1 d . . .
Cl2 Cl 0.50767(11) 0.82848(12) 1.27293(11) 0.1017(4) Uani 1 1 d . . .
C29 C 0.4245(4) 0.6990(4) 1.1368(4) 0.0942(13) Uani 1 1 d . . .
H29A H 0.3905 0.6225 1.1514 0.113 Uiso 1 1 calc R U .
H29B H 0.3556 0.7126 1.1044 0.113 Uiso 1 1 calc R U .
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'
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 N1 180.00(10) . 2_666
N1 Zn1 N3 90.42(9) . 2_666
N1 Zn1 N3 89.58(9) 2_666 2_666
N1 Zn1 N3 89.58(9) . .
N1 Zn1 N3 90.42(9) 2_666 .
N3 Zn1 N3 180.0 2_666 .
N1 Zn1 O1 90.20(9) . .
N1 Zn1 O1 89.80(9) 2_666 .
N3 Zn1 O1 89.26(10) 2_666 .
N3 Zn1 O1 90.74(10) . .
N1 Zn1 O1 89.80(9) . 2_666
N1 Zn1 O1 90.20(9) 2_666 2_666
N3 Zn1 O1 90.74(10) 2_666 2_666
N3 Zn1 O1 89.26(10) . 2_666
O1 Zn1 O1 180.0 . 2_666
O2 S1 O3 113.55(16) . .
O2 S1 O1 112.92(16) . .
O3 S1 O1 111.22(15) . .
O2 S1 C25 107.55(16) . .
O3 S1 C25 106.69(14) . .
O1 S1 C25 104.18(14) . .
S1 O1 Zn1 173.07(15) . .
C3 N1 C1 105.5(2) . .
C3 N1 Zn1 125.43(19) . .
C1 N1 Zn1 129.08(19) . .
C3 N2 C2 107.2(2) . .
C3 N2 C15 126.7(2) . .
C2 N2 C15 126.0(2) . .
C4 N3 C5 106.2(2) . .
C4 N3 Zn1 127.6(2) . .
C5 N3 Zn1 126.14(19) . .
C4 N4 C6 107.3(2) . .
C4 N4 C8 125.5(3) . .
C6 N4 C8 127.2(3) . .
C2 C1 N1 110.1(3) . .
C2 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
C1 C2 N2 105.7(3) . .
C1 C2 H2 127.2 . .
N2 C2 H2 127.2 . .
N1 C3 N2 111.6(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
N3 C4 N4 110.4(3) . .
N3 C4 H4 124.8 . .
N4 C4 H4 124.8 . .
C6 C5 N3 109.7(3) . .
C6 C5 H5 125.1 . .
N3 C5 H5 125.1 . .
C5 C6 N4 106.4(3) . .
C5 C6 H6 126.8 . .
N4 C6 H6 126.8 . .
C8 C7 C13 123.7(3) . 2_655
C8 C7 C9 118.2(3) . 2_655
C13 C7 C9 118.2(3) 2_655 2_655
C9 C8 C7 123.8(3) . .
C9 C8 N4 118.1(3) . .
C7 C8 N4 118.1(3) . .
C8 C9 C10 123.9(3) . .
C8 C9 C7 118.1(3) . 2_655
C10 C9 C7 118.0(3) . 2_655
C11 C10 C9 121.8(3) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C7 121.2(3) . 2_655
C12 C13 H13 119.4 . .
C7 C13 H13 119.4 2_655 .
C15 C14 C20 123.2(3) . 2_556
C15 C14 C16 118.8(3) . 2_556
C20 C14 C16 118.0(3) 2_556 2_556
C14 C15 C16 123.2(2) . .
C14 C15 N2 118.3(3) . .
C16 C15 N2 118.5(2) . .
C15 C16 C17 123.4(3) . .
C15 C16 C14 118.0(3) . 2_556
C17 C16 C14 118.6(3) . 2_556
C18 C17 C16 121.4(3) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 121.2(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C14 120.7(3) . 2_556
C19 C20 H20 119.7 . .
C14 C20 H20 119.7 2_556 .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 118.4(3) . .
C27 C22 C21 121.4(4) . .
C23 C22 C21 120.2(4) . .
C22 C23 C24 121.2(4) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 119.7(3) . .
C24 C25 S1 120.4(3) . .
C26 C25 S1 119.9(2) . .
C27 C26 C25 119.4(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C22 121.5(4) . .
C26 C27 H27 119.2 . .
C22 C27 H27 119.2 . .
C28 O4 H4A 109.5 . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Cl1 C29 Cl2 112.2(2) . .
Cl1 C29 H29A 109.2 . .
Cl2 C29 H29A 109.2 . .
Cl1 C29 H29B 109.2 . .
Cl2 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.129(2) .
Zn1 N1 2.129(2) 2_666
Zn1 N3 2.141(2) 2_666
Zn1 N3 2.141(2) .
Zn1 O1 2.142(2) .
Zn1 O1 2.142(2) 2_666
S1 O2 1.435(3) .
S1 O3 1.451(2) .
S1 O1 1.451(2) .
S1 C25 1.760(3) .
N1 C3 1.311(3) .
N1 C1 1.382(4) .
N2 C3 1.347(3) .
N2 C2 1.381(4) .
N2 C15 1.440(3) .
N3 C4 1.324(3) .
N3 C5 1.374(4) .
N4 C4 1.350(4) .
N4 C6 1.378(4) .
N4 C8 1.445(3) .
C1 C2 1.349(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.344(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.400(4) .
C7 C13 1.428(4) 2_655
C7 C9 1.441(4) 2_655
C8 C9 1.383(4) .
C9 C10 1.427(4) .
C9 C7 1.441(4) 2_655
C10 C11 1.347(5) .
C10 H10 0.9300 .
C11 C12 1.419(5) .
C11 H11 0.9300 .
C12 C13 1.353(5) .
C12 H12 0.9300 .
C13 C7 1.428(4) 2_655
C13 H13 0.9300 .
C14 C15 1.391(4) .
C14 C20 1.435(4) 2_556
C14 C16 1.437(4) 2_556
C15 C16 1.394(4) .
C16 C17 1.419(4) .
C16 C14 1.437(4) 2_556
C17 C18 1.353(5) .
C17 H17 0.9300 .
C18 C19 1.411(5) .
C18 H18 0.9300 .
C19 C20 1.350(5) .
C19 H19 0.9300 .
C20 C14 1.435(4) 2_556
C20 H20 0.9300 .
C21 C22 1.502(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C27 1.375(6) .
C22 C23 1.380(5) .
C23 C24 1.381(5) .
C23 H23 0.9300 .
C24 C25 1.374(4) .
C24 H24 0.9300 .
C25 C26 1.395(5) .
C26 C27 1.374(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
O4 C28 1.395(6) .
O4 H4A 0.8200 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Cl1 C29 1.737(4) .
Cl2 C29 1.744(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
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_4
C3 N1 C1 C2 0.1(4) . .
Zn1 N1 C1 C2 -178.0(2) . .
N1 C1 C2 N2 -0.3(4) . .
C3 N2 C2 C1 0.4(4) . .
C15 N2 C2 C1 176.2(3) . .
C1 N1 C3 N2 0.2(4) . .
Zn1 N1 C3 N2 178.3(2) . .
C2 N2 C3 N1 -0.3(4) . .
C15 N2 C3 N1 -176.2(3) . .
C5 N3 C4 N4 0.2(3) . .
Zn1 N3 C4 N4 178.48(19) . .
C6 N4 C4 N3 -0.2(4) . .
C8 N4 C4 N3 179.9(3) . .
C4 N3 C5 C6 -0.1(4) . .
Zn1 N3 C5 C6 -178.5(2) . .
N3 C5 C6 N4 0.0(4) . .
C4 N4 C6 C5 0.1(4) . .
C8 N4 C6 C5 -180.0(3) . .
C13 C7 C8 C9 180.0(3) 2_655 .
C9 C7 C8 C9 -0.5(5) 2_655 .
C13 C7 C8 N4 -1.3(5) 2_655 .
C9 C7 C8 N4 178.3(3) 2_655 .
C4 N4 C8 C9 -84.6(4) . .
C6 N4 C8 C9 95.5(4) . .
C4 N4 C8 C7 96.6(4) . .
C6 N4 C8 C7 -83.3(4) . .
C7 C8 C9 C10 179.3(3) . .
N4 C8 C9 C10 0.6(5) . .
C7 C8 C9 C7 0.5(5) . 2_655
N4 C8 C9 C7 -178.3(3) . 2_655
C8 C9 C10 C11 -179.9(3) . .
C7 C9 C10 C11 -1.1(5) 2_655 .
C9 C10 C11 C12 0.6(6) . .
C10 C11 C12 C13 -0.1(6) . .
C11 C12 C13 C7 0.1(6) . 2_655
C20 C14 C15 C16 -177.8(3) 2_556 .
C16 C14 C15 C16 -0.6(5) 2_556 .
C20 C14 C15 N2 1.3(4) 2_556 .
C16 C14 C15 N2 178.5(2) 2_556 .
C3 N2 C15 C14 68.5(4) . .
C2 N2 C15 C14 -106.6(4) . .
C3 N2 C15 C16 -112.4(3) . .
C2 N2 C15 C16 72.5(4) . .
C14 C15 C16 C17 -178.4(3) . .
N2 C15 C16 C17 2.5(4) . .
C14 C15 C16 C14 0.6(5) . 2_556
N2 C15 C16 C14 -178.5(2) . 2_556
C15 C16 C17 C18 178.7(3) . .
C14 C16 C17 C18 -0.3(5) 2_556 .
C16 C17 C18 C19 -0.6(6) . .
C17 C18 C19 C20 0.8(6) . .
C18 C19 C20 C14 0.0(5) . 2_556
C27 C22 C23 C24 3.1(6) . .
C21 C22 C23 C24 -174.5(4) . .
C22 C23 C24 C25 -1.4(6) . .
C23 C24 C25 C26 -0.9(5) . .
C23 C24 C25 S1 -178.0(3) . .
O2 S1 C25 C24 -143.1(3) . .
O3 S1 C25 C24 -21.0(3) . .
O1 S1 C25 C24 96.8(3) . .
O2 S1 C25 C26 39.8(3) . .
O3 S1 C25 C26 161.9(3) . .
O1 S1 C25 C26 -80.3(3) . .
C24 C25 C26 C27 1.4(5) . .
S1 C25 C26 C27 178.5(3) . .
C25 C26 C27 C22 0.3(6) . .
C23 C22 C27 C26 -2.5(6) . .
C21 C22 C27 C26 175.0(4) . .
