#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:39:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704927.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_7704927
loop_
_publ_author_name
'Hu, Fei-Long'
'Qin, Zhen'
'Wang, Meng-Fan'
'Kang, Xue Wan'
'Qin, Yong-Li'
'Wang, Yong'
'Chen, Shu-Li'
'Young, David James'
'Mi, Yan'
_publ_section_title
;
 Modulating the regioselectivity of solid-state photodimerization in
 coordination polymer crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10858
_journal_page_last               10865
_journal_paper_doi               10.1039/d0dt02038a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H22 N4 O6 S Zn'
_chemical_formula_sum            'C28 H22 N4 O6 S Zn'
_chemical_formula_weight         607.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-26
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.202(2)
_cell_angle_beta                 103.688(2)
_cell_angle_gamma                92.437(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7349(4)
_cell_length_b                   9.9047(4)
_cell_length_c                   14.6223(5)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.40
_cell_volume                     1209.06(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    1.158
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+2.2139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3646
_reflns_number_total             4248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_database_code               7704927
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C7'-C6'
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C7')
Uanis(C6) = Uanis(C6')
4. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C6'(H6'), C7'(H7')
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C2(H2), C4(H4A), C5(H5), C6(H6), C7(H7), C9(H9),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
  C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O -0.6660(5) 0.0615(3) 1.0031(2) 0.0629(10) Uani 1 1 d . . . . .
Zn1 Zn -0.31361(5) 0.10719(4) 1.09093(3) 0.02074(14) Uani 1 1 d . . . . .
N1 N 0.5254(3) 0.7008(3) 0.19725(19) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.565431 0.734736 0.156637 0.026 Uiso 1 1 calc R U . . .
N2 N -0.2173(3) 0.2173(3) 1.00085(19) 0.0217(6) Uani 1 1 d . . . . .
N3 N -0.0771(3) 0.1181(3) 1.1834(2) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.0753(3) 0.1510(3) 1.1854(2) 0.0236(7) Uani 1 1 d . . . . .
H4 H 0.106130 0.182995 1.140770 0.028 Uiso 1 1 calc R U . . .
O1 O -0.4803(3) 0.2426(3) 1.09469(19) 0.0332(6) Uani 1 1 d . . . . .
O2 O -0.6500(4) 0.2773(3) 0.9479(2) 0.0464(8) Uani 1 1 d . . . . .
O3 O -0.7541(3) 0.2606(3) 1.08279(19) 0.0339(6) Uani 1 1 d . . . . .
O6 O -0.3535(3) 0.0371(3) 1.20759(17) 0.0258(6) Uani 1 1 d . . . . .
O5 O -0.2424(3) -0.0027(3) 1.35471(18) 0.0315(6) Uani 1 1 d . . . . .
S1 S -0.63899(10) 0.21170(8) 1.03009(6) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.5231(4) 0.5662(4) 0.1966(2) 0.0223(7) Uani 1 1 d . . . . .
H1A H 0.561909 0.510454 0.151252 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4644(4) 0.5089(3) 0.2616(2) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.464259 0.414850 0.260944 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4045(4) 0.5929(3) 0.3291(2) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.4062(4) 0.7333(4) 0.3252(2) 0.0234(8) Uani 1 1 d . . . . .
H4A H 0.365075 0.791868 0.368068 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4672(4) 0.7847(4) 0.2595(3) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.468485 0.878173 0.257699 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3432(4) 0.5312(4) 0.3983(2) 0.0192(8) Uani 0.934(5) 1 d . . P A 1
H6 H 0.350380 0.437364 0.395938 0.023 Uiso 0.934(5) 1 calc R U P A 1
C7 C 0.2777(4) 0.5957(4) 0.4649(2) 0.0182(8) Uani 0.934(5) 1 d . . P A 1
H7 H 0.267090 0.688981 0.466272 0.022 Uiso 0.934(5) 1 calc R U P A 1
C6' C 0.427(7) 0.483(5) 0.427(3) 0.0192(8) Uani 0.066(5) 1 d D . P A 2
H6' H 0.351851 0.400852 0.404901 0.023 Uiso 0.066(5) 1 calc R U P A 2
C7' C 0.409(6) 0.557(5) 0.522(3) 0.0182(8) Uani 0.066(5) 1 d D . P A 2
H7' H 0.424711 0.654913 0.519411 0.022 Uiso 0.066(5) 1 calc R U P A 2
C8 C 0.2209(4) 0.5325(4) 0.5362(2) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.2150(4) 0.3908(3) 0.5367(2) 0.0197(7) Uani 1 1 d . . . . .
H9 H 0.250019 0.332560 0.490845 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1581(4) 0.3375(4) 0.6042(2) 0.0228(8) Uani 1 1 d . . . . .
H10 H 0.155057 0.243304 0.603112 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1044(4) 0.4210(4) 0.6746(2) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.1106(4) 0.5620(4) 0.6741(2) 0.0231(8) Uani 1 1 d . . . . .
H12 H 0.076036 0.620187 0.720247 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1670(4) 0.6158(4) 0.6063(2) 0.0245(8) Uani 1 1 d . . . . .
H13 H 0.169344 0.709981 0.607251 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0460(4) 0.3569(4) 0.7444(2) 0.0237(8) Uani 1 1 d . . . . .
H14 H 0.057465 0.263557 0.742043 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0218(4) 0.4168(4) 0.8110(2) 0.0209(7) Uani 1 1 d . . . . .
H15 H -0.030796 0.510694 0.815708 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0835(4) 0.3471(3) 0.8775(2) 0.0183(7) Uani 1 1 d . . . . .
C17 C -0.0661(5) 0.2102(4) 0.8846(3) 0.0275(8) Uani 1 1 d . . . . .
H17 H -0.008875 0.158609 0.847598 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1328(5) 0.1509(4) 0.9456(3) 0.0301(9) Uani 1 1 d . . . . .
H18 H -0.118494 0.059103 0.948926 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2310(4) 0.3505(4) 0.9971(2) 0.0208(7) Uani 1 1 d . . . . .
H19 H -0.286293 0.399801 1.036473 0.025 Uiso 1 1 calc R U . . .
C20 C -0.1668(4) 0.4182(3) 0.9375(2) 0.0190(7) Uani 1 1 d . . . . .
H20 H -0.179117 0.510960 0.937475 0.023 Uiso 1 1 calc R U . . .
C21 C -0.2365(4) 0.0317(3) 1.2779(2) 0.0229(8) Uani 1 1 d . . . . .
C22 C -0.0791(4) 0.0732(3) 1.2644(2) 0.0214(7) Uani 1 1 d . . . . .
C23 C 0.0766(4) 0.0763(3) 1.3215(2) 0.0194(7) Uani 1 1 d . . . . .
C24 C 0.1476(4) 0.0434(3) 1.4115(2) 0.0236(8) Uani 1 1 d . . . . .
H24 H 0.086717 0.009729 1.448493 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3084(4) 0.0624(4) 1.4427(3) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.356738 0.043126 1.502477 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4047(4) 0.1110(4) 1.3862(3) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.513999 0.122251 1.409736 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3382(4) 0.1413(4) 1.2977(3) 0.0246(8) Uani 1 1 d . . . . .
H27 H 0.400264 0.170319 1.259741 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1741(4) 0.1269(3) 1.2674(2) 0.0206(7) Uani 1 1 d . . . . .
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'
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'
Zn Zn 0.2839 1.4301 '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
S1 O4 Zn1 150.9(2) . 2_457 ?
O4 Zn1 N2 89.82(13) 2_457 . ?
O4 Zn1 N3 105.62(15) 2_457 . ?
O4 Zn1 O1 125.65(15) 2_457 . ?
O4 Zn1 O6 102.92(12) 2_457 . ?
N2 Zn1 N3 88.29(11) . . ?
O1 Zn1 N2 90.08(11) . . ?
O1 Zn1 N3 128.70(11) . . ?
O1 Zn1 O6 91.67(11) . . ?
O6 Zn1 N2 162.84(11) . . ?
O6 Zn1 N3 77.32(10) . . ?
C1 N1 H1 119.2 . . ?
C1 N1 C5 121.7(3) . . ?
C5 N1 H1 119.2 . . ?
C18 N2 Zn1 118.3(2) . . ?
C18 N2 C19 116.8(3) . . ?
C19 N2 Zn1 124.9(2) . . ?
N4 N3 Zn1 141.0(2) . . ?
C22 N3 Zn1 111.4(2) . . ?
C22 N3 N4 107.5(3) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C28 111.1(3) . . ?
C28 N4 H4 124.5 . . ?
S1 O1 Zn1 120.58(16) . . ?
C21 O6 Zn1 119.1(2) . . ?
O1 S1 O4 107.2(2) . . ?
O2 S1 O4 111.9(2) . . ?
O2 S1 O1 110.18(18) . . ?
O2 S1 O3 110.61(16) . . ?
O3 S1 O4 108.55(19) . . ?
O3 S1 O1 108.29(16) . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 120.9(3) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 119.1(3) . . ?
C2 C3 C6' 100.4(13) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C6 123.5(3) . . ?
C4 C3 C6' 136.4(13) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 H6 116.7 . . ?
C7 C6 C3 126.5(3) . . ?
C7 C6 H6 116.7 . . ?
C6 C7 H7 117.1 . . ?
C6 C7 C8 125.8(3) . . ?
C8 C7 H7 117.1 . . ?
C3 C6' H6' 110.0 . . ?
C7' C6' C3 114(3) . . ?
C7' C6' C3 122(3) 2_666 . ?
C7' C6' H6' 110.0 . . ?
C7' C6' H6' 110.0 2_666 . ?
C7' C6' C7' 89(4) . 2_666 ?
C6' C7' H7' 105.4 . . ?
C6' C7' H7' 105.4 2_666 . ?
C6' C7' C8 134(4) 2_666 . ?
C6' C7' C8 112(3) . . ?
C8 C7' H7' 105.4 . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 C7' 99.1(16) . . ?
C13 C8 C7 119.0(3) . . ?
C13 C8 C7' 122.2(14) . . ?
C13 C8 C9 117.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C14 118.6(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 123.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C11 C14 H14 116.3 . . ?
C15 C14 C11 127.4(3) . . ?
C15 C14 H14 116.3 . . ?
C14 C15 H15 117.3 . . ?
C14 C15 C16 125.5(3) . . ?
C16 C15 H15 117.3 . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 C20 116.3(3) . . ?
C20 C16 C15 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.7(3) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N2 C19 H19 118.5 . . ?
N2 C19 C20 123.1(3) . . ?
C20 C19 H19 118.5 . . ?
C16 C20 H20 120.1 . . ?
C19 C20 C16 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
O6 C21 C22 115.3(3) . . ?
O5 C21 O6 126.6(3) . . ?
O5 C21 C22 118.1(3) . . ?
N3 C22 C21 116.8(3) . . ?
N3 C22 C23 110.2(3) . . ?
C23 C22 C21 133.0(3) . . ?
C22 C23 C28 104.6(3) . . ?
C24 C23 C22 136.2(3) . . ?
C24 C23 C28 119.1(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.1(3) . . ?
C28 C27 H27 121.4 . . ?
N4 C28 C23 106.6(3) . . ?
N4 C28 C27 130.7(3) . . ?
C27 C28 C23 122.7(3) . . ?
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
O4 Zn1 1.959(3) 2_457 ?
O4 S1 1.471(3) . ?
Zn1 N2 2.131(3) . ?
Zn1 N3 2.173(3) . ?
Zn1 O1 2.025(3) . ?
Zn1 O6 2.038(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.330(5) . ?
N1 C5 1.338(5) . ?
N2 C18 1.336(5) . ?
N2 C19 1.338(4) . ?
N3 N4 1.350(4) . ?
N3 C22 1.334(4) . ?
N4 H4 0.8600 . ?
N4 C28 1.363(4) . ?
O1 S1 1.470(3) . ?
O2 S1 1.440(3) . ?
O3 S1 1.459(3) . ?
O6 C21 1.277(4) . ?
O5 C21 1.236(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.366(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(5) . ?
C3 C4 1.400(5) . ?
C3 C6 1.453(5) . ?
C3 C6' 1.91(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.358(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.334(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.466(5) . ?
C6' H6' 0.9800 . ?
C6' C7' 1.55(7) 2_666 ?
C6' C7' 1.51(2) . ?
C7' H7' 0.9800 . ?
C7' C8 1.72(5) . ?
C8 C9 1.404(5) . ?
C8 C13 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(5) . ?
C11 C12 1.396(5) . ?
C11 C14 1.461(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.330(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.464(5) . ?
C16 C17 1.389(5) . ?
C16 C20 1.393(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.484(5) . ?
C22 C23 1.414(5) . ?
C23 C24 1.411(5) . ?
C23 C28 1.418(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.430(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(5) . ?
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
Zn1 O4 S1 O1 -107.5(6) 2_457 . . . ?
Zn1 O4 S1 O2 13.4(6) 2_457 . . . ?
Zn1 O4 S1 O3 135.8(5) 2_457 . . . ?
Zn1 N2 C18 C17 179.5(3) . . . . ?
Zn1 N2 C19 C20 -179.9(2) . . . . ?
Zn1 N3 N4 C28 -176.3(3) . . . . ?
Zn1 N3 C22 C21 -2.6(4) . . . . ?
Zn1 N3 C22 C23 177.7(2) . . . . ?
Zn1 O1 S1 O4 24.2(2) . . . . ?
Zn1 O1 S1 O2 -97.8(2) . . . . ?
Zn1 O1 S1 O3 141.12(17) . . . . ?
Zn1 O6 C21 O5 176.7(3) . . . . ?
Zn1 O6 C21 C22 -2.4(4) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N2 C19 C20 C16 0.1(5) . . . . ?
N3 N4 C28 C23 -0.6(4) . . . . ?
N3 N4 C28 C27 177.6(3) . . . . ?
N3 C22 C23 C24 179.6(4) . . . . ?
N3 C22 C23 C28 -0.3(4) . . . . ?
N4 N3 C22 C21 179.6(3) . . . . ?
N4 N3 C22 C23 -0.1(4) . . . . ?
O6 C21 C22 N3 3.4(5) . . . . ?
O6 C21 C22 C23 -177.0(3) . . . . ?
O5 C21 C22 N3 -175.8(3) . . . . ?
O5 C21 C22 C23 3.8(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C6 -179.7(3) . . . . ?
C1 C2 C3 C6' -156.5(17) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C2 C3 C6 C7 -177.6(4) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C6 C7 C8 -178.0(3) . . . . ?
C3 C6' C7' C6' -125(4) . . . 2_666 ?
C3 C6' C7' C8 96(4) . . . . ?
C4 C3 C6 C7 1.7(6) . . . . ?
C5 N1 C1 C2 -1.8(5) . . . . ?
C6 C3 C4 C5 179.1(3) . . . . ?
C6 C7 C8 C9 -6.5(6) . . . . ?
C6 C7 C8 C13 174.7(4) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C7 C8 C13 C12 179.1(3) . . . . ?
C6' C3 C4 C5 145(2) . . . . ?
C6' C7' C8 C9 65(4) . . . . ?
C6' C7' C8 C9 -51(5) 2_666 . . . ?
C6' C7' C8 C13 81(5) 2_666 . . . ?
C6' C7' C8 C13 -164(3) . . . . ?
C7' C6' C7' C6' -0.001(4) 2_666 . . 2_666 ?
C7' C6' C7' C8 -139(4) 2_666 . . . ?
C7' C8 C9 C10 133.9(14) . . . . ?
C7' C8 C13 C12 -122.5(19) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C8 C13 C12 0.3(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C10 C11 C14 -179.8(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C14 C15 -173.8(4) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C11 C14 C15 C16 177.8(3) . . . . ?
C12 C11 C14 C15 6.5(6) . . . . ?
C13 C8 C9 C10 0.0(5) . . . . ?
C14 C11 C12 C13 180.0(3) . . . . ?
C14 C15 C16 C17 5.8(6) . . . . ?
C14 C15 C16 C20 -173.3(3) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C15 C16 C20 C19 177.1(3) . . . . ?
C16 C17 C18 N2 0.3(6) . . . . ?
C17 C16 C20 C19 -2.1(5) . . . . ?
C18 N2 C19 C20 2.1(5) . . . . ?
C19 N2 C18 C17 -2.3(6) . . . . ?
C20 C16 C17 C18 1.9(5) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C28 -179.9(4) . . . . ?
C22 N3 N4 C28 0.4(4) . . . . ?
C22 C23 C24 C25 -179.6(4) . . . . ?
C22 C23 C28 N4 0.5(4) . . . . ?
C22 C23 C28 C27 -177.9(3) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C23 C28 N4 -179.4(3) . . . . ?
C24 C23 C28 C27 2.2(5) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C26 C27 C28 N4 178.7(3) . . . . ?
C26 C27 C28 C23 -3.3(5) . . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
