#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:31:39 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704871.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_7704871
loop_
_publ_author_name
'Xu, Tian-Yang'
'Nie, Hong-Jiao'
'Li, Jia-Ming'
'Shi, Zhong-Feng'
_publ_section_title
;
 Highly selective sensing of Fe³⁺/Hg²⁺ and proton
 conduction using two fluorescent Zn(ii) coordination polymers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11129
_journal_page_last               11141
_journal_paper_doi               10.1039/d0dt02327b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H14 N4 O6 S Zn, H2 O'
_chemical_formula_sum            'C19 H16 N4 O7 S Zn'
_chemical_formula_weight         509.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.226(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1989(6)
_cell_length_b                   18.1118(11)
_cell_length_c                   12.3062(8)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      30.1250
_cell_measurement_theta_min      2.6190
_cell_volume                     1958.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 117.00   1.00   13.00    --   30.00  54.00 -30.00  182
  2  ω     85.00 112.00   1.00   13.00    --   30.00  54.00-150.00   27
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286643000
_diffrn_orient_matrix_UB_12      -0.0357801000
_diffrn_orient_matrix_UB_13      -0.0180825000
_diffrn_orient_matrix_UB_21      0.0464226000
_diffrn_orient_matrix_UB_22      -0.0149201000
_diffrn_orient_matrix_UB_23      0.0519617000
_diffrn_orient_matrix_UB_31      -0.0595540000
_diffrn_orient_matrix_UB_32      0.0054969000
_diffrn_orient_matrix_UB_33      0.0248286000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0314
_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)+(0.0350P)²+0.7079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2972
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02327b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704871--7704872.cif.'
_cod_original_cell_volume        1958.3(2)
_cod_database_code               7704871
_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   0.849
_shelx_estimated_absorpt_t_min   0.719
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C9(H9), C8(H8), C5(H5), C18(H18), C15(H15), C19(H19),
 C10(H10), C16(H16), C13(H13), C4(H4), C12(H12)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn -0.14545(3) 0.61267(2) -0.02727(2) 0.02501(11) Uani 1 1 d . . . . .
S1 S 0.62377(7) 0.72421(4) 0.02184(5) 0.02801(16) Uani 1 1 d . . . . .
O1 O 0.0587(2) 0.63427(11) -0.03866(15) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.7446(2) 0.70745(10) -0.03171(16) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.5127(2) 0.52084(12) 0.71114(16) 0.0254(5) Uani 1 1 d . . . . .
O2 O -0.0800(2) 0.66478(12) -0.21266(17) 0.0451(5) Uani 1 1 d . . . . .
N4 N 0.7048(2) 0.55008(12) 0.85924(17) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.0431(2) 0.53383(12) 0.29814(16) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.6116(2) 0.66779(12) 0.10092(17) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.6412(2) 0.79795(12) 0.06638(19) 0.0495(6) Uani 1 1 d . . . . .
N1 N -0.0934(2) 0.56394(12) 0.12589(17) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.0426(2) 0.73249(15) -0.34695(17) 0.0535(6) Uani 1 1 d . . . . .
H3 H -0.025042 0.710883 -0.328783 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3964(3) 0.52509(14) 0.6036(2) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.3232(3) 0.69141(14) -0.0746(2) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.330185 0.668507 -0.005570 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4521(3) 0.72254(14) -0.0913(2) 0.0263(5) Uani 1 1 d . . . . .
C17 C 0.6182(3) 0.57262(15) 0.7587(2) 0.0276(6) Uani 1 1 d . . . . .
H17 H 0.628365 0.617678 0.725466 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1656(3) 0.53152(15) 0.4024(2) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.1836(3) 0.69345(14) -0.1581(2) 0.0258(5) Uani 1 1 d . . . . .
C9 C -0.1736(3) 0.51392(16) 0.1695(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H -0.270431 0.496309 0.131796 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0363(3) 0.57498(15) 0.2065(2) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.112513 0.607019 0.200441 0.033 Uiso 1 1 calc R U . . .
C1 C 0.0442(3) 0.66208(14) -0.1363(2) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.4422(3) 0.75608(17) -0.1954(2) 0.0373(7) Uani 1 1 d . . . . .
H5 H 0.528136 0.776866 -0.208224 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5335(3) 0.46248(15) 0.7859(2) 0.0333(6) Uani 1 1 d . . . . .
H18 H 0.477052 0.419071 0.776282 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3348(3) 0.46078(15) 0.5499(2) 0.0333(6) Uani 1 1 d . . . . .
H15 H 0.371663 0.415371 0.581561 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6519(3) 0.48107(15) 0.8757(2) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.692237 0.451665 0.939453 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0906(3) 0.49437(16) 0.2750(2) 0.0309(6) Uani 1 1 d . . . . .
H10 H -0.118030 0.460905 0.322864 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1737(3) 0.72739(16) -0.2620(2) 0.0337(6) Uani 1 1 d . . . . .
C16 C 0.2179(3) 0.46372(15) 0.4486(2) 0.0325(6) Uani 1 1 d . . . . .
H16 H 0.175252 0.420457 0.412173 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3452(3) 0.59312(15) 0.5563(2) 0.0366(7) Uani 1 1 d . . . . .
H13 H 0.388367 0.636398 0.592408 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3042(3) 0.75816(17) -0.2791(2) 0.0411(7) Uani 1 1 d . . . . .
H4 H 0.298004 0.780515 -0.348375 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2290(3) 0.59599(16) 0.4546(2) 0.0384(7) Uani 1 1 d . . . . .
H12 H 0.194012 0.641330 0.421715 0.046 Uiso 1 1 calc R U . . .
O7 O 0.8502(5) 0.83197(17) -0.1535(3) 0.1199(14) Uani 1 1 d . . . . .
H7A H 0.820061 0.798483 -0.116821 0.180 Uiso 1 1 d R U . . .
H7B H 0.811291 0.820273 -0.222981 0.180 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O1 Zn1 O4 108.43(8) . 1_455 ?
O1 Zn1 N4 122.61(8) . 1_454 ?
O1 Zn1 N1 100.80(8) . . ?
O4 Zn1 N4 103.37(8) 1_455 1_454 ?
O4 Zn1 N1 112.60(8) 1_455 . ?
N4 Zn1 N1 109.29(9) 1_454 . ?
O4 S1 C6 104.99(11) . . ?
O6 S1 O4 111.97(12) . . ?
O6 S1 C6 106.88(12) . . ?
O5 S1 O4 110.32(13) . . ?
O5 S1 O6 115.16(14) . . ?
O5 S1 C6 106.81(12) . . ?
C1 O1 Zn1 108.15(16) . . ?
S1 O4 Zn1 127.46(12) . 1_655 ?
C17 N3 C14 127.2(2) . . ?
C17 N3 C18 107.7(2) . . ?
C18 N3 C14 125.1(2) . . ?
C17 N4 Zn1 125.35(18) . 1_656 ?
C17 N4 C19 106.0(2) . . ?
C19 N4 Zn1 127.76(17) . 1_656 ?
C8 N2 C11 126.7(2) . . ?
C8 N2 C10 107.4(2) . . ?
C10 N2 C11 125.9(2) . . ?
C9 N1 Zn1 130.56(17) . . ?
C8 N1 Zn1 123.38(18) . . ?
C8 N1 C9 106.0(2) . . ?
C3 O3 H3 109.5 . . ?
C15 C14 N3 119.0(2) . . ?
C15 C14 C13 120.8(2) . . ?
C13 C14 N3 120.2(2) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C2 121.7(2) . . ?
C2 C7 H7 119.1 . . ?
C7 C6 S1 119.67(19) . . ?
C7 C6 C5 119.2(2) . . ?
C5 C6 S1 121.0(2) . . ?
N3 C17 H17 124.8 . . ?
N4 C17 N3 110.3(2) . . ?
N4 C17 H17 124.8 . . ?
C16 C11 N2 118.7(2) . . ?
C12 C11 N2 120.3(2) . . ?
C12 C11 C16 121.0(2) . . ?
C7 C2 C1 120.7(2) . . ?
C7 C2 C3 119.0(2) . . ?
C3 C2 C1 120.2(2) . . ?
N1 C9 H9 125.3 . . ?
C10 C9 N1 109.5(2) . . ?
C10 C9 H9 125.3 . . ?
N2 C8 H8 124.6 . . ?
N1 C8 N2 110.8(2) . . ?
N1 C8 H8 124.6 . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 O1 122.9(2) . . ?
O2 C1 C2 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
N3 C18 H18 127.0 . . ?
C19 C18 N3 106.0(2) . . ?
C19 C18 H18 127.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
N4 C19 H19 125.0 . . ?
C18 C19 N4 110.0(2) . . ?
C18 C19 H19 125.0 . . ?
N2 C10 H10 126.9 . . ?
C9 C10 N2 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
O3 C3 C2 122.8(2) . . ?
O3 C3 C4 118.0(2) . . ?
C4 C3 C2 119.2(2) . . ?
C11 C16 C15 119.2(2) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
H7A O7 H7B 104.5 . . ?
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
Zn1 O1 1.9635(18) . ?
Zn1 O4 1.9852(19) 1_455 ?
Zn1 N4 1.998(2) 1_454 ?
Zn1 N1 2.007(2) . ?
S1 O4 1.4815(19) . ?
S1 O6 1.438(2) . ?
S1 O5 1.435(2) . ?
S1 C6 1.769(3) . ?
O1 C1 1.273(3) . ?
N3 C14 1.437(3) . ?
N3 C17 1.352(3) . ?
N3 C18 1.377(3) . ?
O2 C1 1.247(3) . ?
N4 C17 1.322(3) . ?
N4 C19 1.378(3) . ?
N2 C11 1.436(3) . ?
N2 C8 1.337(3) . ?
N2 C10 1.377(3) . ?
N1 C9 1.374(3) . ?
N1 C8 1.322(3) . ?
O3 H3 0.8200 . ?
O3 C3 1.345(3) . ?
C14 C15 1.375(4) . ?
C14 C13 1.384(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C7 C2 1.387(3) . ?
C6 C5 1.397(4) . ?
C17 H17 0.9300 . ?
C11 C16 1.379(4) . ?
C11 C12 1.376(4) . ?
C2 C1 1.497(3) . ?
C2 C3 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(4) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.395(4) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.385(4) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.82 1.85 2.574(3) 146.2 . yes
O7 H7A O4 0.85 2.18 3.026(3) 175.5 . yes
O7 H7B O6 0.85 2.41 3.168(4) 149.6 4_575 yes
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 O1 C1 O2 -8.2(3) . . . . ?
Zn1 O1 C1 C2 171.06(18) . . . . ?
Zn1 N4 C17 N3 -169.89(17) 1_656 . . . ?
Zn1 N4 C19 C18 169.2(2) 1_656 . . . ?
Zn1 N1 C9 C10 177.62(19) . . . . ?
Zn1 N1 C8 N2 -177.94(16) . . . . ?
S1 C6 C5 C4 -175.6(2) . . . . ?
O4 S1 C6 C7 140.1(2) . . . . ?
O4 S1 C6 C5 -43.7(3) . . . . ?
N3 C14 C15 C16 177.2(2) . . . . ?
N3 C14 C13 C12 -177.6(3) . . . . ?
N3 C18 C19 N4 0.6(3) . . . . ?
N2 C11 C16 C15 -179.2(2) . . . . ?
N2 C11 C12 C13 178.8(3) . . . . ?
O6 S1 O4 Zn1 12.15(19) . . . 1_655 ?
O6 S1 C6 C7 21.0(2) . . . . ?
O6 S1 C6 C5 -162.8(2) . . . . ?
O5 S1 O4 Zn1 141.82(14) . . . 1_655 ?
O5 S1 C6 C7 -102.7(2) . . . . ?
O5 S1 C6 C5 73.5(3) . . . . ?
N1 C9 C10 N2 0.8(3) . . . . ?
O3 C3 C4 C5 179.0(3) . . . . ?
C14 N3 C17 N4 178.9(2) . . . . ?
C14 N3 C18 C19 -179.2(2) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C7 C2 C1 O1 0.5(4) . . . . ?
C7 C2 C1 O2 179.8(3) . . . . ?
C7 C2 C3 O3 -179.2(3) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C6 S1 O4 Zn1 -103.45(15) . . . 1_655 ?
C6 C7 C2 C1 -177.5(2) . . . . ?
C6 C7 C2 C3 0.5(4) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C17 N3 C14 C15 157.3(3) . . . . ?
C17 N3 C14 C13 -24.1(4) . . . . ?
C17 N3 C18 C19 -0.5(3) . . . . ?
C17 N4 C19 C18 -0.5(3) . . . . ?
C11 N2 C8 N1 -179.6(2) . . . . ?
C11 N2 C10 C9 178.9(2) . . . . ?
C2 C7 C6 S1 175.4(2) . . . . ?
C2 C7 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C9 N1 C8 N2 0.9(3) . . . . ?
C8 N2 C11 C16 -133.1(3) . . . . ?
C8 N2 C11 C12 46.9(4) . . . . ?
C8 N2 C10 C9 -0.3(3) . . . . ?
C8 N1 C9 C10 -1.1(3) . . . . ?
C1 C2 C3 O3 -1.3(4) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C18 N3 C14 C15 -24.3(4) . . . . ?
C18 N3 C14 C13 154.4(3) . . . . ?
C18 N3 C17 N4 0.2(3) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C19 N4 C17 N3 0.1(3) . . . . ?
C10 N2 C11 C16 47.8(4) . . . . ?
C10 N2 C11 C12 -132.2(3) . . . . ?
C10 N2 C8 N1 -0.4(3) . . . . ?
C3 C2 C1 O1 -177.4(2) . . . . ?
C3 C2 C1 O2 1.8(4) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
