#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:46:35 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229549.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_7229549
loop_
_publ_author_name
'Singh, Neetu'
'Singh, Udai P.'
'Butcher, Ray J.'
_publ_section_title
;
 Luminescent sulfonate coordination polymers: synthesis, structural
 analysis and selective sensing of nitroaromatic compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01453H
_journal_year                    2017
_chemical_formula_moiety         'C32 H17 N2 O7 S Zn'
_chemical_formula_sum            'C30 H17 N4 O7 S Zn'
_chemical_formula_weight         642.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.300(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1841(19)
_cell_length_b                   21.484(4)
_cell_length_c                   10.4012(17)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.507
_cell_measurement_theta_min      2.242
_cell_volume                     2239.1(7)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     1422
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0686
_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)+(0.0554P)²+3.3291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             5661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7229549
_shelx_shelxl_version_number     2017/1
_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Zn1 Zn 0.006(2) 0.250000 0.498(2) 0.0434(2) Uani 0.614(6) 2 d S TU P A 1
S1 S 0.4057(10) 0.2605(7) -0.0185(14) 0.0629(17) Uani 0.307(3) 1 d D U P A 1
O1 O 0.128(3) 0.250000 0.373(5) 0.0488(15) Uani 0.614(6) 2 d S TU P A 1
O2 O 0.272(3) 0.2622(12) 0.557(3) 0.051(3) Uani 0.307(3) 1 d . U P A 1
O3 O 0.7602(14) 0.2577(15) 0.5597(13) 0.043(3) Uani 0.307(3) 1 d . U P A 1
O4 O 0.833(4) 0.250000 0.367(3) 0.037(2) Uani 0.614(6) 2 d S TU P A 1
O5 O 0.4947(9) 0.2140(6) -0.0602(10) 0.070(2) Uani 0.307(3) 1 d D U P A 1
O6 O 0.2626(7) 0.250000 -0.0589(10) 0.065(2) Uani 0.614(6) 2 d DS TU P A 1
O7 O 0.4388(10) 0.3245(6) -0.0474(11) 0.075(2) Uani 0.307(3) 1 d D U P A 1
N1 N 0.028(3) 0.3334(9) 0.592(2) 0.055(2) Uani 0.614(6) 1 d . U P A 1
N2 N 0.1124(9) 0.4082(5) 0.7315(8) 0.0630(18) Uani 0.614(6) 1 d . U P A 1
C1 C 0.254(2) 0.250000 0.4430(17) 0.0496(19) Uani 0.614(6) 2 d S TU P A 1
C2 C 0.3629(16) 0.250000 0.3637(15) 0.0535(17) Uani 0.614(6) 2 d GS TU P A 1
C3 C 0.4952(19) 0.2541(18) 0.4261(12) 0.050(2) Uani 0.614(6) 2 d G TU P A 1
H3 H 0.516834 0.252298 0.516689 0.060 Uiso 0.614(6) 2 d R U P A 1
C4 C 0.5970(14) 0.253(2) 0.3533(14) 0.0477(19) Uani 0.614(6) 2 d G TU P A 1
C5 C 0.5666(11) 0.248(2) 0.2180(13) 0.051(2) Uani 0.614(6) 2 d G TU P A 1
H5 H 0.634232 0.242177 0.169396 0.061 Uiso 0.307(3) 1 d R U P A 1
C6 C 0.4343(12) 0.244(2) 0.1556(12) 0.054(2) Uani 0.307(3) 1 d G U P A 1
C7 C 0.3324(11) 0.2450(19) 0.2284(15) 0.054(2) Uani 0.307(3) 1 d G U P A 1
H7A H 0.241230 0.242169 0.185793 0.064 Uiso 0.307(3) 1 d R U P A 1
C8 C 0.7402(19) 0.250000 0.4427(14) 0.042(2) Uani 0.614(6) 2 d S TU P A 1
C9 C -0.0334(10) 0.3892(5) 0.5573(9) 0.062(2) Uani 0.614(6) 1 d . U P A 1
H9A H -0.100263 0.394857 0.484790 0.075 Uiso 0.614(6) 1 calc R U P A 1
C10 C 0.0157(9) 0.4350(5) 0.6419(8) 0.0659(19) Uani 0.614(6) 1 d . U P A 1
H10A H -0.011413 0.476346 0.639053 0.079 Uiso 0.614(6) 1 calc R U P A 1
C11 C 0.119(2) 0.3478(10) 0.701(2) 0.057(2) Uani 0.614(6) 1 d . U P A 1
H11A H 0.177415 0.319397 0.747376 0.069 Uiso 0.614(6) 1 calc R U P A 1
C13 C 0.1962(10) 0.4412(5) 0.8458(9) 0.068(2) Uani 0.614(6) 1 d . U P A 1
C14 C 0.1025(12) 0.4706(7) 0.9250(10) 0.059(2) Uani 0.614(6) 1 d . U P A 1
C15 C 0.0502(7) 0.5372(2) 0.9156(7) 0.0616(17) Uani 0.614(6) 1 d G U P A 1
C16 C 0.1093(6) 0.5733(3) 0.8307(6) 0.0704(18) Uani 0.614(6) 1 d G U P A 1
H16A H 0.169436 0.555324 0.784088 0.084 Uiso 0.614(6) 1 calc R U P A 1
C17 C 0.0784(7) 0.6362(3) 0.8153(5) 0.0750(19) Uani 0.614(6) 1 d G U P A 1
H17A H 0.117887 0.660292 0.758449 0.090 Uiso 0.614(6) 1 calc R U P A 1
C18 C -0.0115(7) 0.6630(2) 0.8849(5) 0.0712(19) Uani 0.614(6) 1 d G U P A 1
H18A H -0.032185 0.705092 0.874611 0.085 Uiso 0.614(6) 1 calc R U P A 1
C19 C -0.0706(6) 0.6270(3) 0.9698(5) 0.0645(18) Uani 0.614(6) 1 d G U P A 1
H19A H -0.130709 0.644924 1.016413 0.077 Uiso 0.614(6) 1 calc R U P A 1
C20 C -0.0397(6) 0.5641(3) 0.9852(6) 0.0515(16) Uani 0.614(6) 1 d G U P A 1
Zn1A Zn 0.006(3) 0.250000 0.498(4) 0.0434(2) Uani 0.386(6) 2 d S TU P A 2
S1A S 0.4125(16) 0.2688(8) -0.013(2) 0.064(2) Uani 0.193(3) 1 d D U P A 2
O1A O 0.137(5) 0.250000 0.371(8) 0.0488(15) Uani 0.386(6) 2 d S TU P A 2
O2A O 0.283(5) 0.250000 0.561(5) 0.043(5) Uani 0.386(6) 2 d S TU P A 2
O3A O 0.744(3) 0.2778(13) 0.549(2) 0.047(3) Uani 0.193(3) 1 d . U P A 2
O4A O 0.834(7) 0.250000 0.380(5) 0.038(3) Uani 0.386(6) 2 d S TU P A 2
O5A O 0.5326(10) 0.250000 -0.0609(12) 0.062(2) Uani 0.386(6) 2 d DS TU P A 2
O6A O 0.2990(14) 0.2261(8) -0.057(2) 0.069(3) Uani 0.193(3) 1 d D U P A 2
O7A O 0.3790(14) 0.3326(7) -0.0522(16) 0.071(3) Uani 0.193(3) 1 d D U P A 2
N1A N 0.022(4) 0.3242(15) 0.603(4) 0.054(2) Uani 0.386(6) 1 d . U P A 2
N2A N 0.0784(15) 0.3924(8) 0.7550(14) 0.064(2) Uani 0.386(6) 1 d . U P A 2
C1A C 0.243(4) 0.250000 0.426(3) 0.051(2) Uani 0.386(6) 2 d S TU P A 2
C2A C 0.360(3) 0.250000 0.354(3) 0.053(2) Uani 0.386(6) 2 d GS TU P A 2
C3A C 0.487(3) 0.250(3) 0.4281(19) 0.051(2) Uani 0.386(6) 2 d G TU P A 2
H3A H 0.492134 0.230514 0.514445 0.061 Uiso 0.193(3) 1 d R U P A 2
C4A C 0.598(2) 0.249(4) 0.367(2) 0.048(2) Uani 0.386(6) 2 d G TU P A 2
C5A C 0.5821(19) 0.249(3) 0.233(2) 0.050(2) Uani 0.386(6) 2 d G TU P A 2
H5A H 0.656709 0.248222 0.191257 0.060 Uiso 0.386(6) 2 d R U P A 2
C6A C 0.455(2) 0.259(3) 0.159(2) 0.055(2) Uani 0.193(3) 1 d G U P A 2
C7A C 0.344(2) 0.260(2) 0.219(3) 0.054(2) Uani 0.193(3) 1 d G U P A 2
H7AA H 0.258504 0.272865 0.170685 0.065 Uiso 0.193(3) 1 d R U P A 2
C8A C 0.734(4) 0.2634(15) 0.423(3) 0.044(2) Uani 0.193(3) 1 d . U P A 2
C9A C -0.0672(17) 0.3723(9) 0.5812(17) 0.068(3) Uani 0.386(6) 1 d . U P A 2
H9AA H -0.141165 0.373337 0.514237 0.081 Uiso 0.386(6) 1 calc R U P A 2
C10A C -0.0338(15) 0.4175(9) 0.6687(14) 0.071(3) Uani 0.386(6) 1 d . U P A 2
H10B H -0.073943 0.456139 0.672611 0.086 Uiso 0.386(6) 1 calc R U P A 2
C11A C 0.105(4) 0.3373(15) 0.707(4) 0.058(3) Uani 0.386(6) 1 d . U P A 2
H11B H 0.174395 0.311507 0.744993 0.069 Uiso 0.386(6) 1 calc R U P A 2
C13A C 0.1620(17) 0.4233(8) 0.8736(14) 0.065(2) Uani 0.386(6) 1 d . U P A 2
C14A C 0.070(2) 0.4633(11) 0.9465(19) 0.064(2) Uani 0.386(6) 1 d . U P A 2
C15A C 0.0915(12) 0.5289(4) 0.9091(12) 0.062(2) Uani 0.386(6) 1 d G U P A 2
C16A C 0.1643(11) 0.5558(4) 0.8225(10) 0.070(2) Uani 0.386(6) 1 d G U P A 2
H16B H 0.219564 0.531228 0.781294 0.084 Uiso 0.386(6) 1 calc R U P A 2
C17A C 0.1546(11) 0.6193(5) 0.7977(8) 0.071(2) Uani 0.386(6) 1 d G U P A 2
H17B H 0.203314 0.637309 0.739786 0.085 Uiso 0.386(6) 1 calc R U P A 2
C18A C 0.0720(12) 0.6560(4) 0.8593(9) 0.066(2) Uani 0.386(6) 1 d G U P A 2
H18B H 0.065517 0.698532 0.842697 0.079 Uiso 0.386(6) 1 calc R U P A 2
C19A C -0.0008(10) 0.6291(5) 0.9459(9) 0.065(2) Uani 0.386(6) 1 d G U P A 2
H19B H -0.056030 0.653675 0.987115 0.078 Uiso 0.386(6) 1 calc R U P A 2
C20A C 0.0089(11) 0.5656(5) 0.9707(11) 0.063(2) Uani 0.386(6) 1 d G U P A 2
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
O1 Zn1 O4 97.7(19) . 1_455
O1 Zn1 N1 107.0(11) . .
O4 Zn1 N1 109.3(10) 1_455 .
O1 Zn1 N1 107.0(11) . 4_565
O4 Zn1 N1 109.3(10) 1_455 4_565
N1 Zn1 N1 123.4(16) . 4_565
S1 S1 O5 117.0(10) 4_565 4_565
S1 S1 O7 160.4(7) 4_565 .
O5 S1 O7 44.1(9) 4_565 .
S1 S1 O6 81.1(6) 4_565 .
O5 S1 O6 138.1(13) 4_565 .
O7 S1 O6 110.0(9) . .
S1 S1 O5 47.1(7) 4_565 .
O5 S1 O5 69.9(13) 4_565 .
O7 S1 O5 113.7(11) . .
O6 S1 O5 116.6(10) . .
S1 S1 C6 78.7(17) 4_565 .
O5 S1 C6 116.8(12) 4_565 .
O7 S1 C6 112.8(18) . .
O6 S1 C6 103.3(10) . .
O5 S1 C6 99.5(15) . .
S1 S1 O7 15.0(5) 4_565 4_565
O5 S1 O7 102.3(12) 4_565 4_565
O7 S1 O7 145.3(12) . 4_565
O6 S1 O7 90.1(8) . 4_565
O5 S1 O7 32.6(6) . 4_565
C6 S1 O7 88.2(18) . 4_565
C1 O1 Zn1 107(3) . .
O2 O2 C1 77.4(13) 4_565 .
O3 O3 C8 82.1(15) 4_565 .
C8 O4 Zn1 103(2) . 1_655
O7 O5 S1 81.3(9) 4_565 4_565
O7 O5 S1 97.1(10) 4_565 .
S1 O5 S1 16.0(11) 4_565 .
O7 O5 O5 143.7(8) 4_565 4_565
S1 O5 O5 63.0(10) 4_565 4_565
S1 O5 O5 47.0(7) . 4_565
S1 O6 S1 17.8(12) 4_565 .
O5 O7 S1 54.6(8) 4_565 .
O5 O7 S1 50.3(8) 4_565 4_565
S1 O7 S1 4.6(3) . 4_565
C11 N1 C9 103.3(15) . .
C11 N1 Zn1 126.9(16) . .
C9 N1 Zn1 129.6(15) . .
C11 N2 C10 107.7(11) . .
C11 N2 C13 126.8(11) . .
C10 N2 C13 125.5(9) . .
O2 C1 O2 25(3) . 4_565
O2 C1 O1 120(3) . .
O2 C1 O1 120(3) 4_565 .
O2 C1 C2 123(2) . .
O2 C1 C2 123(2) 4_565 .
O1 C1 C2 115(2) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.6(11) . .
C7 C2 C1 120.4(11) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.4 . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.6(12) . 4_565
C4 C3 H3 118.7(8) . 4_565
H3 C3 H3 6.0 . 4_565
C3 C4 C5 120.0 . .
C3 C4 C8 112.3(12) . .
C5 C4 C8 127.3(13) . .
C6 C5 C4 120.0 . .
C6 C5 H5 119.1 . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.0(4) . 4_565
C4 C5 H5 118.1(16) . 4_565
H5 C5 H5 20.6 . 4_565
C7 C6 C5 120.0 . .
C7 C6 S1 123.5(7) . 4_565
C5 C6 S1 116.5(7) . 4_565
C7 C6 S1 122.5(8) . .
C5 C6 S1 115.0(10) . .
S1 C6 S1 14.4(9) 4_565 .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.3 . .
C2 C7 H7A 119.7 . .
C6 C7 H7A 119.4(10) . 4_565
C2 C7 H7A 116.8(17) . 4_565
H7A C7 H7A 19.7 . 4_565
O3 C8 O3 16(3) . 4_565
O3 C8 O4 126(2) . .
O3 C8 O4 126(2) 4_565 .
O3 C8 C4 123.8(17) . .
O3 C8 C4 124.6(17) 4_565 .
O4 C8 C4 109(2) . .
C10 C9 N1 111.5(11) . .
C10 C9 H9A 124.3 . .
N1 C9 H9A 124.3 . .
C9 C10 N2 106.1(9) . .
C9 C10 H10A 127.0 . .
N2 C10 H10A 127.0 . .
N2 C11 N1 111.5(16) . .
N2 C11 H11A 124.3 . .
N1 C11 H11A 124.3 . .
C14 C13 N2 107.6(8) . .
C20 C14 C13 122.7(11) 3_567 .
C20 C14 C15 109.8(9) 3_567 .
C13 C14 C15 127.3(8) . .
C16 C15 C20 120.0 . .
C16 C15 C14 112.2(5) . .
C20 C15 C14 127.7(5) . .
C15 C16 C17 120.0 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 C14 117.5(7) . 3_567
C15 C20 C14 122.5(7) . 3_567
N1A Zn1A O1A 112(2) . .
N1A Zn1A O1A 111.8(19) 4_565 .
O4A Zn1A O1A 102(3) 1_455 .
S1A S1A O7A 160.6(10) 4_565 .
O6A S1A O7A 68.7(15) 4_565 .
S1A S1A O5A 73.9(7) 4_565 .
O6A S1A O5A 136(2) 4_565 .
O7A S1A O5A 109.6(13) . .
S1A S1A O6A 51.7(9) 4_565 .
O6A S1A O6A 43.6(16) 4_565 .
O7A S1A O6A 111.5(14) . .
O5A S1A O6A 112.3(13) . .
S1A S1A C6A 83.2(18) 4_565 .
O6A S1A C6A 116.8(18) 4_565 .
O7A S1A C6A 113(2) . .
O5A S1A C6A 103.9(15) . .
O6A S1A C6A 105.9(19) . .
C1A O1A Zn1A 110(6) . .
O3A O3A C8A 76.5(17) 4_565 .
C8A O4A C8A 27(3) 4_565 .
O6A O6A S1A 51.7(9) 4_565 .
S1A O6A S1A 32.9(15) 4_565 .
C11A N1A C9A 107(3) . .
C11A N1A Zn1A 130(3) . .
C9A N1A Zn1A 123(3) . .
C11A N2A C10A 107.1(18) . .
C11A N2A C13A 124.8(18) . .
C10A N2A C13A 127.9(14) . .
O1A C1A O2A 126(5) . .
O1A C1A C2A 121(4) . .
O2A C1A C2A 113(3) . .
C2A C2A C3A 63(10) 4_565 .
C3A C2A C3A 0(5) 4_565 .
C2A C2A C7A 95(10) 4_565 .
C3A C2A C7A 119.1(8) 4_565 .
C3A C2A C7A 119.2 . .
C2A C2A C1A 102(10) 4_565 .
C3A C2A C1A 117.6(18) 4_565 .
C3A C2A C1A 117.6(18) . .
C7A C2A C1A 122.5(18) . .
C7A C2A C1A 122.5(19) 4_565 .
C3A C3A C2A 89.8(9) 4_565 .
C2A C3A C2A 0.0(11) 4_565 .
C3A C3A C4A 91(2) 4_565 .
C2A C3A C4A 120.2 4_565 .
C2A C3A C4A 120.2 . .
C3A C3A H3A 115.0 4_565 .
C2A C3A H3A 113.8 4_565 .
C2A C3A H3A 113.8 . .
C4A C3A H3A 119.7 . .
C4A C3A H3A 120.5 4_565 .
C4A C4A C5A 90.40(13) 4_565 .
C5A C4A C5A 2(6) 4_565 .
C4A C4A C3A 89.41(11) 4_565 .
C5A C4A C3A 120.1(2) 4_565 .
C5A C4A C3A 120.2 . .
C4A C4A C8A 78(6) 4_565 .
C5A C4A C8A 109(3) 4_565 .
C5A C4A C8A 110(2) . .
C3A C4A C8A 128(2) . .
C3A C4A C8A 128(3) 4_565 .
C8A C4A C8A 23(3) 4_565 .
C5A C5A C4A 89.6 4_565 .
C4A C5A C4A 2(7) 4_565 .
C5A C5A C6A 80.73(18) 4_565 .
C4A C5A C6A 118.9(15) 4_565 .
C4A C5A C6A 119.2 . .
C5A C5A H5A 90.6 4_565 .
C4A C5A H5A 120.6 4_565 .
C4A C5A H5A 120.6 . .
C6A C5A H5A 119.4 . .
C6A C5A H5A 119.4 4_565 .
C6A C6A C7A 90.4 4_565 .
C6A C6A C5A 80.8 4_565 .
C7A C6A C5A 119.8 . .
C6A C6A S1A 97(3) 4_565 .
C7A C6A S1A 112.5(13) . .
C5A C6A S1A 127.7(13) . .
C5A C6A S1A 127.6(12) 4_565 .
C7A C6A S1A 113.6(15) 4_565 .
C7A C7A C6A 89.6 4_565 .
C7A C7A C2A 81.5 4_565 .
C6A C7A C2A 119.8 . .
C7A C7A H7AA 107.1 4_565 .
C6A C7A H7AA 119.7 . .
C2A C7A H7AA 119.8 . .
C2A C7A H7AA 119.8 4_565 .
C6A C7A H7AA 123.8 4_565 .
C8A C8A O4A 76.4(18) 4_565 .
C8A C8A O3A 103.5(17) 4_565 .
O4A C8A O3A 119(4) . .
C8A C8A C4A 78(4) 4_565 .
O4A C8A C4A 128(4) . .
O3A C8A C4A 110(3) . .
C4A C8A C4A 2(7) 4_565 .
C10A C9A N1A 110.8(18) . .
C10A C9A H9AA 124.6 . .
N1A C9A H9AA 124.6 . .
C9A C10A N2A 103.4(14) . .
C9A C10A H10B 128.3 . .
N2A C10A H10B 128.3 . .
N1A C11A N2A 111(3) . .
N1A C11A H11B 124.3 . .
N2A C11A H11B 124.3 . .
N2A C13A C14A 109.7(13) . .
C20A C14A C15A 134.3(16) 3_567 .
C20A C14A C13A 120.4(18) 3_567 .
C15A C14A C13A 105.3(13) . .
C16A C15A C20A 120.0 . .
C16A C15A C14A 133.1(11) . .
C20A C15A C14A 106.6(11) . .
C15A C16A C17A 120.0 . .
C15A C16A H16B 120.0 . .
C17A C16A H16B 120.0 . .
C18A C17A C16A 120.0 . .
C18A C17A H17B 120.0 . .
C16A C17A H17B 120.0 . .
C17A C18A C19A 120.0 . .
C17A C18A H18B 120.0 . .
C19A C18A H18B 120.0 . .
C20A C19A C18A 120.0 . .
C20A C19A H19B 120.0 . .
C18A C19A H19B 120.0 . .
C19A C20A C15A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.95(5) .
Zn1 O4 2.03(5) 1_455
Zn1 N1 2.03(2) .
Zn1 N1 2.03(2) 4_565
S1 S1 0.45(3) 4_565
S1 O5 1.204(14) 4_565
S1 O7 1.459(15) .
S1 O6 1.460(10) .
S1 O5 1.466(13) .
S1 C6 1.82(2) .
S1 O7 1.89(2) 4_565
O1 C1 1.35(5) .
O2 O2 0.52(5) 4_565
O2 C1 1.20(4) .
O3 O3 0.33(6) 4_565
O3 C8 1.209(19) .
O4 C8 1.33(4) .
O5 O7 1.027(17) 4_565
O5 O5 1.54(3) 4_565
N1 C11 1.36(3) .
N1 C9 1.37(2) .
N2 C11 1.34(2) .
N2 C10 1.356(11) .
N2 C13 1.511(11) .
C1 C2 1.50(3) .
C2 C3 1.3900 .
C2 C7 1.3899 .
C3 C4 1.3899 .
C3 H3 0.9289 .
C3 H3 0.938(19) 4_565
C4 C5 1.3899 .
C4 C8 1.58(2) .
C5 C6 1.3900 .
C5 H5 0.9330 .
C5 H5 0.95(3) 4_565
C6 C7 1.3899 .
C7 H7A 0.9569 .
C7 H7A 0.99(4) 4_565
C9 C10 1.354(13) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C13 C14 1.506(15) .
C14 C20 1.432(13) 3_567
C14 C15 1.524(16) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 C18 1.3900 .
C17 H17A 0.9300 .
C18 C19 1.3900 .
C18 H18A 0.9300 .
C19 C20 1.3900 .
C19 H19A 0.9300 .
Zn1A N1A 1.92(4) .
Zn1A N1A 1.92(4) 4_565
Zn1A O4A 1.95(8) 1_455
Zn1A O1A 2.04(8) .
S1A S1A 0.81(3) 4_565
S1A O6A 1.168(19) 4_565
S1A O7A 1.452(17) .
S1A O5A 1.459(16) .
S1A O6A 1.482(16) .
S1A C6A 1.77(3) .
S1A C6A 1.86(3) 4_565
O1A C1A 1.13(8) .
O2A C1A 1.39(6) .
O3A O3A 1.20(6) 4_565
O3A C8A 1.34(4) .
O3A C8A 1.57(4) 4_565
O4A C8A 1.22(8) 4_565
O4A C8A 1.22(8) .
O6A O6A 1.03(3) 4_565
O6A O7A 1.50(3) 4_565
N1A C11A 1.28(4) .
N1A C9A 1.37(4) .
N2A C11A 1.33(4) .
N2A C10A 1.426(19) .
N2A C13A 1.520(18) .
C1A C2A 1.51(4) .
C1A C2A 1.51(4) 4_565
C2A C2A 0.0001 4_565
C2A C3A 1.3817 4_565
C2A C3A 1.3817 .
C2A C7A 1.3981 .
C2A C7A 1.398(13) 4_565
C3A C3A 0.01(12) 4_565
C3A C4A 1.3900 .
C3A C4A 1.390(4) 4_565
C3A H3A 0.9818 .
C4A C4A 0.04(18) 4_565
C4A C5A 1.382(5) 4_565
C4A C5A 1.3813 .
C4A C8A 1.42(5) 4_565
C4A C8A 1.43(5) .
C5A C5A 0.06(15) 4_565
C5A C6A 1.3990 .
C5A C6A 1.391(13) 4_565
C5A H5A 0.9389 .
C6A C6A 0.39(11) 4_565
C6A C7A 1.3900 .
C6A C7A 1.45(2) 4_565
C7A C7A 0.41(9) 4_565
C7A H7AA 0.9693 .
C8A C8A 0.57(6) 4_565
C9A C10A 1.33(2) .
C9A H9AA 0.9300 .
C10A H10B 0.9300 .
C11A H11B 0.9300 .
C13A C14A 1.56(2) .
C14A C20A 1.42(2) 3_567
C14A C15A 1.49(3) .
C15A C16A 1.3900 .
C15A C20A 1.3900 .
C16A C17A 1.3900 .
C16A H16B 0.9300 .
C17A C18A 1.3900 .
C17A H17B 0.9300 .
C18A C19A 1.3900 .
C18A H18B 0.9300 .
C19A C20A 1.3900 .
C19A H19B 0.9300 .
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
C11 H11A O6 0.93 2.53 3.39(2) 154.2 1_556 yes
C11A H11B O6A 0.93 2.36 3.17(4) 145.2 4_566 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_4
S1 S1 O5 O7 6.5(8) 4_565 4_565
O5 S1 O5 O7 -173.5(8) 4_565 4_565
O7 S1 O5 O7 -168.5(14) . 4_565
O6 S1 O5 O7 -38.8(15) . 4_565
C6 S1 O5 O7 71.3(16) . 4_565
O5 S1 O5 S1 -179.994(5) 4_565 4_565
O7 S1 O5 S1 -175.0(6) . 4_565
O6 S1 O5 S1 -45.3(14) . 4_565
C6 S1 O5 S1 64.8(14) . 4_565
O7 S1 O5 S1 -6.5(8) 4_565 4_565
S1 S1 O5 O5 179.994(4) 4_565 4_565
O7 S1 O5 O5 5.0(6) . 4_565
O6 S1 O5 O5 134.7(14) . 4_565
C6 S1 O5 O5 -115.2(14) . 4_565
O7 S1 O5 O5 173.5(8) 4_565 4_565
O5 S1 O6 S1 121(2) 4_565 4_565
O7 S1 O6 S1 163.2(8) . 4_565
O5 S1 O6 S1 31.8(11) . 4_565
C6 S1 O6 S1 -76.1(18) . 4_565
O7 S1 O6 S1 12.1(6) 4_565 4_565
S1 S1 O7 O5 -18(2) 4_565 4_565
O6 S1 O7 O5 -139.6(13) . 4_565
O5 S1 O7 O5 -6.7(8) . 4_565
C6 S1 O7 O5 105.6(12) . 4_565
O7 S1 O7 O5 -18(2) 4_565 4_565
O5 S1 O7 S1 18(2) 4_565 4_565
O6 S1 O7 S1 -122(2) . 4_565
O5 S1 O7 S1 10.9(13) . 4_565
C6 S1 O7 S1 123(2) . 4_565
O7 S1 O7 S1 0.01(3) 4_565 4_565
O2 O2 C1 O1 97.4(13) 4_565 .
O2 O2 C1 C2 -98.4(11) 4_565 .
Zn1 O1 C1 O2 -14.6(16) . .
Zn1 O1 C1 O2 14.6(16) . 4_565
Zn1 O1 C1 C2 180.000(4) . .
O2 C1 C2 C3 11(2) . .
O2 C1 C2 C3 -19(2) 4_565 .
O1 C1 C2 C3 175.8(19) . .
O2 C1 C2 C7 -170(2) . .
O2 C1 C2 C7 160(2) 4_565 .
O1 C1 C2 C7 -5.2(19) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 179.0(12) . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C8 -173(4) . .
C3 C4 C5 C6 0.0 . .
C8 C4 C5 C6 172(4) . .
C4 C5 C6 C7 0.0 . .
C4 C5 C6 S1 179(4) . 4_565
C4 C5 C6 S1 163(3) . .
S1 S1 C6 C7 -98(2) 4_565 .
O5 S1 C6 C7 147.0(18) 4_565 .
O7 S1 C6 C7 98(2) . .
O6 S1 C6 C7 -20(3) . .
O5 S1 C6 C7 -140.8(19) . .
O7 S1 C6 C7 -110(2) 4_565 .
S1 S1 C6 C5 99(2) 4_565 .
O5 S1 C6 C5 -15(3) 4_565 .
O7 S1 C6 C5 -64(2) . .
O6 S1 C6 C5 177(2) . .
O5 S1 C6 C5 57(2) . .
O7 S1 C6 C5 88(2) 4_565 .
O5 S1 C6 S1 -114.7(15) 4_565 4_565
O7 S1 C6 S1 -163.3(7) . 4_565
O6 S1 C6 S1 77.9(8) . 4_565
O5 S1 C6 S1 -42.5(8) . 4_565
O7 S1 C6 S1 -11.8(5) 4_565 4_565
C5 C6 C7 C2 0.0 . .
S1 C6 C7 C2 -179(4) 4_565 .
S1 C6 C7 C2 -161(4) . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 -179.0(12) . .
O3 O3 C8 O4 -95.7(12) 4_565 .
O3 O3 C8 C4 98(3) 4_565 .
Zn1 O4 C8 O3 9.8(19) 1_655 .
Zn1 O4 C8 O3 -9.8(19) 1_655 4_565
Zn1 O4 C8 C4 177(2) 1_655 .
C3 C4 C8 O3 -11(3) . .
C5 C4 C8 O3 176(3) . .
C3 C4 C8 O3 8(3) . 4_565
C5 C4 C8 O3 -165(3) . 4_565
C3 C4 C8 O4 -179.2(12) . .
C5 C4 C8 O4 8(4) . .
C11 N1 C9 C10 -1.1(17) . .
Zn1 N1 C9 C10 -175.6(17) . .
N1 C9 C10 N2 1.1(14) . .
C11 N2 C10 C9 -0.6(13) . .
C13 N2 C10 C9 179.8(8) . .
C10 N2 C11 N1 -0.1(17) . .
C13 N2 C11 N1 179.5(12) . .
C9 N1 C11 N2 0.7(18) . .
Zn1 N1 C11 N2 175.4(18) . .
C11 N2 C13 C14 -123.1(14) . .
C10 N2 C13 C14 56.4(11) . .
N2 C13 C14 C20 79.2(12) . 3_567
N2 C13 C14 C15 -94.9(12) . .
C20 C14 C15 C16 179.3(9) 3_567 .
C13 C14 C15 C16 -5.9(12) . .
C20 C14 C15 C20 2.9(11) 3_567 .
C13 C14 C15 C20 177.7(7) . .
C20 C15 C16 C17 0.0 . .
C14 C15 C16 C17 -176.7(7) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C15 0.0 . .
C18 C19 C20 C14 179.4(7) . 3_567
C16 C15 C20 C19 0.0 . .
C14 C15 C20 C19 176.2(9) . .
C16 C15 C20 C14 -179.4(7) . 3_567
C14 C15 C20 C14 -3.2(12) . 3_567
O6A S1A O5A S1A -81(3) 4_565 4_565
O7A S1A O5A S1A -159.9(12) . 4_565
O6A S1A O5A S1A -35.4(17) . 4_565
C6A S1A O5A S1A 78.6(19) . 4_565
C6A S1A O5A S1A 67.0(18) 4_565 4_565
S1A S1A O6A O6A 180.003(2) 4_565 4_565
O7A S1A O6A O6A -11.4(10) . 4_565
O5A S1A O6A O6A -135(2) . 4_565
C6A S1A O6A O6A 112(2) . 4_565
C6A S1A O6A O6A 121.3(19) 4_565 4_565
O6A S1A O6A S1A 179.997(1) 4_565 4_565
O7A S1A O6A S1A 168.6(10) . 4_565
O5A S1A O6A S1A 45(2) . 4_565
C6A S1A O6A S1A -68(2) . 4_565
C6A S1A O6A S1A -58.7(19) 4_565 4_565
S1A S1A O6A O7A -10.4(9) 4_565 4_565
O6A S1A O6A O7A 169.6(9) 4_565 4_565
O7A S1A O6A O7A 158.2(19) . 4_565
O5A S1A O6A O7A 34.8(19) . 4_565
C6A S1A O6A O7A -78(2) . 4_565
C6A S1A O6A O7A -69.1(18) 4_565 4_565
S1A S1A O7A O6A 36(3) 4_565 4_565
O5A S1A O7A O6A 133(2) . 4_565
O6A S1A O7A O6A 8.4(8) . 4_565
C6A S1A O7A O6A -111.0(19) . 4_565
C6A S1A O7A O6A -108(2) 4_565 4_565
Zn1A O1A C1A O2A 0.000(15) . .
Zn1A O1A C1A C2A 180.000(6) . .
Zn1A O1A C1A C2A 180.003(7) . 4_565
O1A C1A C2A C2A 114(3) . 4_565
O2A C1A C2A C2A -66(3) . 4_565
O1A C1A C2A C3A 180(3) . 4_565
O2A C1A C2A C3A 0(3) . 4_565
C2A C1A C2A C3A 66(35) 4_565 4_565
O1A C1A C2A C3A -180(3) . .
O2A C1A C2A C3A 0(3) . .
C2A C1A C2A C3A 66(35) 4_565 .
O1A C1A C2A C7A 10(2) . .
O2A C1A C2A C7A -170(2) . .
C2A C1A C2A C7A -104(35) 4_565 .
O1A C1A C2A C7A -10(2) . 4_565
O2A C1A C2A C7A 170(2) . 4_565
C2A C1A C2A C7A -124(35) 4_565 4_565
C2A C2A C3A C3A 0(4) 4_565 4_565
C7A C2A C3A C3A 80.3(17) . 4_565
C7A C2A C3A C3A 100(5) 4_565 4_565
C1A C2A C3A C3A -90.2(13) . 4_565
C3A C2A C3A C2A 0(50) 4_565 4_565
C7A C2A C3A C2A 80(52) . 4_565
C7A C2A C3A C2A 100(53) 4_565 4_565
C1A C2A C3A C2A -90(51) . 4_565
C2A C2A C3A C4A -90(3) 4_565 .
C3A C2A C3A C4A -90.5(7) 4_565 .
C7A C2A C3A C4A -10.2 . .
C7A C2A C3A C4A 9(4) 4_565 .
C1A C2A C3A C4A 179.3(17) . .
C2A C2A C3A C4A -88(10) 4_565 4_565
C3A C2A C3A C4A -89(8) 4_565 4_565
C7A C2A C3A C4A -8(8) . 4_565
C7A C2A C3A C4A 11(11) 4_565 4_565
C1A C2A C3A C4A -179(7) . 4_565
C3A C3A C4A C4A 0(2) 4_565 4_565
C2A C3A C4A C4A 90.1(2) 4_565 4_565
C2A C3A C4A C4A 90.1(2) . 4_565
C3A C3A C4A C5A -87(6) 4_565 4_565
C2A C3A C4A C5A 3(7) 4_565 4_565
C2A C3A C4A C5A 3(7) . 4_565
C4A C3A C4A C5A -87(7) 4_565 4_565
C3A C3A C4A C5A -90.1(17) 4_565 .
C2A C3A C4A C5A 0.0 4_565 .
C2A C3A C4A C5A 0.0 . .
C4A C3A C4A C5A -90.12(19) 4_565 .
C2A C3A C4A C3A 90.1(10) 4_565 4_565
C2A C3A C4A C3A 90.1(10) . 4_565
C4A C3A C4A C3A -0.1(13) 4_565 4_565
C3A C3A C4A C8A 104(8) 4_565 4_565
C2A C3A C4A C8A -166(8) 4_565 4_565
C2A C3A C4A C8A -166(8) . 4_565
C4A C3A C4A C8A 103(8) 4_565 4_565
C3A C3A C4A C8A 74(8) 4_565 .
C2A C3A C4A C8A 164(7) 4_565 .
C2A C3A C4A C8A 164(7) . .
C4A C3A C4A C8A 74(7) 4_565 .
C4A C4A C5A C5A 0.0(3) 4_565 4_565
C3A C4A C5A C5A 89.51(18) . 4_565
C3A C4A C5A C5A 89(6) 4_565 4_565
C8A C4A C5A C5A -102(6) 4_565 4_565
C8A C4A C5A C5A -77(6) . 4_565
C5A C4A C5A C4A 0.0(8) 4_565 4_565
C3A C4A C5A C4A 89.6(3) . 4_565
C3A C4A C5A C4A 89(6) 4_565 4_565
C8A C4A C5A C4A -102(6) 4_565 4_565
C8A C4A C5A C4A -77(6) . 4_565
C4A C4A C5A C6A -79.2(2) 4_565 .
C5A C4A C5A C6A -79.2(2) 4_565 .
C3A C4A C5A C6A 10.4 . .
C3A C4A C5A C6A 10(6) 4_565 .
C8A C4A C5A C6A 179(6) 4_565 .
C8A C4A C5A C6A -156(6) . .
C4A C4A C5A C6A -98(5) 4_565 4_565
C5A C4A C5A C6A -98(5) 4_565 4_565
C3A C4A C5A C6A -8(5) . 4_565
C3A C4A C5A C6A -9(8) 4_565 4_565
C8A C4A C5A C6A 161(8) 4_565 4_565
C8A C4A C5A C6A -175(8) . 4_565
C5A C5A C6A C6A -180(100) 4_565 4_565
C4A C5A C6A C6A -97(8) 4_565 4_565
C4A C5A C6A C6A -95.7 . 4_565
C5A C5A C6A C7A -94.82(11) 4_565 .
C4A C5A C6A C7A -12(8) 4_565 .
C4A C5A C6A C7A -10.5 . .
C6A C5A C6A C7A 85.2 4_565 .
C4A C5A C6A C5A 83(8) 4_565 4_565
C4A C5A C6A C5A 84.33(11) . 4_565
C6A C5A C6A C5A 180(100) 4_565 4_565
C5A C5A C6A C7A -113(3) 4_565 4_565
C4A C5A C6A C7A -30(11) 4_565 4_565
C4A C5A C6A C7A -29(3) . 4_565
C6A C5A C6A C7A 67(3) 4_565 4_565
C5A C5A C6A S1A 89(4) 4_565 .
C4A C5A C6A S1A 171(8) 4_565 .
C4A C5A C6A S1A 173(4) . .
C6A C5A C6A S1A -91(4) 4_565 .
C5A C5A C6A S1A 119(3) 4_565 4_565
C4A C5A C6A S1A -159(8) 4_565 4_565
C4A C5A C6A S1A -157(3) . 4_565
C6A C5A C6A S1A -61(3) 4_565 4_565
S1A S1A C6A C6A 0(2) 4_565 4_565
O6A S1A C6A C6A 93(3) 4_565 4_565
O7A S1A C6A C6A 170(2) . 4_565
O5A S1A C6A C6A -71(2) . 4_565
O6A S1A C6A C6A 47(2) . 4_565
S1A S1A C6A C7A -93(2) 4_565 .
O6A S1A C6A C7A -1(3) 4_565 .
O7A S1A C6A C7A 76(3) . .
O5A S1A C6A C7A -165(2) . .
O6A S1A C6A C7A -46(3) . .
C6A S1A C6A C7A -93.3(14) 4_565 .
S1A S1A C6A C5A 84(4) 4_565 .
O6A S1A C6A C5A 176(3) 4_565 .
O7A S1A C6A C5A -107(4) . .
O5A S1A C6A C5A 12(4) . .
O6A S1A C6A C5A 130(4) . .
C6A S1A C6A C5A 84(3) 4_565 .
S1A S1A C6A C5A 86(7) 4_565 4_565
O6A S1A C6A C5A 179(6) 4_565 4_565
O7A S1A C6A C5A -104(7) . 4_565
O5A S1A C6A C5A 15(8) . 4_565
O6A S1A C6A C5A 133(7) . 4_565
C6A S1A C6A C5A 86(9) 4_565 4_565
S1A S1A C6A C7A -75(5) 4_565 4_565
O6A S1A C6A C7A 17(6) 4_565 4_565
O7A S1A C6A C7A 94(5) . 4_565
O5A S1A C6A C7A -147(4) . 4_565
O6A S1A C6A C7A -28(5) . 4_565
C6A S1A C6A C7A -75(5) 4_565 4_565
O6A S1A C6A S1A 92.6(19) 4_565 4_565
O7A S1A C6A S1A 169.6(10) . 4_565
O5A S1A C6A S1A -71.5(9) . 4_565
O6A S1A C6A S1A 47.0(12) . 4_565
C6A S1A C6A S1A 0(2) 4_565 4_565
C6A C6A C7A C7A 0.0 4_565 4_565
C5A C6A C7A C7A -79.6 . 4_565
C5A C6A C7A C7A -82(7) 4_565 4_565
S1A C6A C7A C7A 98(4) . 4_565
S1A C6A C7A C7A 70(3) 4_565 4_565
C6A C6A C7A C2A 79.9 4_565 .
C5A C6A C7A C2A 0.3 . .
C5A C6A C7A C2A -2(7) 4_565 .
C7A C6A C7A C2A 79.9 4_565 .
S1A C6A C7A C2A 177(4) . .
S1A C6A C7A C2A 150(3) 4_565 .
C6A C6A C7A C2A 79.9 4_565 4_565
C5A C6A C7A C2A 0.3 . 4_565
C5A C6A C7A C2A -2(7) 4_565 4_565
C7A C6A C7A C2A 79.9 4_565 4_565
S1A C6A C7A C2A 177(4) . 4_565
S1A C6A C7A C2A 150(3) 4_565 4_565
C5A C6A C7A C6A -79.6 . 4_565
C5A C6A C7A C6A -82(7) 4_565 4_565
C7A C6A C7A C6A 0.0 4_565 4_565
S1A C6A C7A C6A 97(4) . 4_565
S1A C6A C7A C6A 70(3) 4_565 4_565
C2A C2A C7A C7A 157(10) 4_565 4_565
C3A C2A C7A C7A 95(6) 4_565 4_565
C3A C2A C7A C7A 94.5 . 4_565
C1A C2A C7A C7A -95.5(18) . 4_565
C2A C2A C7A C6A 72(10) 4_565 .
C3A C2A C7A C6A 10(6) 4_565 .
C3A C2A C7A C6A 10.0 . .
C7A C2A C7A C6A -84.6 4_565 .
C1A C2A C7A C6A 180.0(18) . .
C3A C2A C7A C2A -62(76) 4_565 4_565
C3A C2A C7A C2A -62(73) . 4_565
C7A C2A C7A C2A -157(61) 4_565 4_565
C1A C2A C7A C2A 108(54) . 4_565
C2A C2A C7A C6A 89(11) 4_565 4_565
C3A C2A C7A C6A 28(8) 4_565 4_565
C3A C2A C7A C6A 27(4) . 4_565
C7A C2A C7A C6A -67(4) 4_565 4_565
C1A C2A C7A C6A -163(4) . 4_565
C8A O4A C8A O3A 98(3) 4_565 .
C8A O4A C8A C4A -64(5) 4_565 4_565
C8A O4A C8A C4A -62(5) 4_565 .
C8A O4A C8A O3A 49(2) 4_565 4_565
O3A O3A C8A C8A 0.001(19) 4_565 4_565
O3A O3A C8A O4A -82(3) 4_565 .
C8A O3A C8A O4A -82(3) 4_565 .
O3A O3A C8A C4A 83(4) 4_565 4_565
C8A O3A C8A C4A 83(4) 4_565 4_565
O3A O3A C8A C4A 82(4) 4_565 .
C8A O3A C8A C4A 82(4) 4_565 .
C8A O3A C8A O3A 0.00(2) 4_565 4_565
C4A C4A C8A C8A 180(100) 4_565 4_565
C5A C4A C8A C8A -97(8) 4_565 4_565
C5A C4A C8A C8A -94(3) . 4_565
C3A C4A C8A C8A 101(4) . 4_565
C3A C4A C8A C8A 101(10) 4_565 4_565
C4A C4A C8A O4A -118(4) 4_565 .
C5A C4A C8A O4A -35(11) 4_565 .
C5A C4A C8A O4A -33(6) . .
C3A C4A C8A O4A 162(3) . .
C3A C4A C8A O4A 163(8) 4_565 .
C8A C4A C8A O4A 62(4) 4_565 .
C4A C4A C8A O3A 80(3) 4_565 .
C5A C4A C8A O3A 163(7) 4_565 .
C5A C4A C8A O3A 166(3) . .
C3A C4A C8A O3A 1(6) . .
C3A C4A C8A O3A 1(11) 4_565 .
C8A C4A C8A O3A -100(2) 4_565 .
C5A C4A C8A C4A 83(8) 4_565 4_565
C5A C4A C8A C4A 86(2) . 4_565
C3A C4A C8A C4A -79(4) . 4_565
C3A C4A C8A C4A -79(10) 4_565 4_565
C8A C4A C8A C4A -180(100) 4_565 4_565
C4A C4A C8A O3A 128(3) 4_565 4_565
C5A C4A C8A O3A -149(8) 4_565 4_565
C5A C4A C8A O3A -146(3) . 4_565
C3A C4A C8A O3A 48(5) . 4_565
C3A C4A C8A O3A 49(11) 4_565 4_565
C8A C4A C8A O3A -52(2) 4_565 4_565
C11A N1A C9A C10A 4(3) . .
Zn1A N1A C9A C10A 179(2) . .
N1A C9A C10A N2A -4(2) . .
C11A N2A C10A C9A 3(2) . .
C13A N2A C10A C9A 178.6(13) . .
C9A N1A C11A N2A -2(3) . .
Zn1A N1A C11A N2A -177(3) . .
C10A N2A C11A N1A -1(3) . .
C13A N2A C11A N1A -177(2) . .
C11A N2A C13A C14A -148(2) . .
C10A N2A C13A C14A 37(2) . .
N2A C13A C14A C20A 78(2) . 3_567
N2A C13A C14A C15A -102.7(15) . .
C20A C14A C15A C16A -176(2) 3_567 .
C13A C14A C15A C16A 5(2) . .
C20A C14A C15A C20A -2(2) 3_567 .
C13A C14A C15A C20A 178.9(9) . .
C20A C15A C16A C17A 0.0 . .
C14A C15A C16A C17A 173.3(17) . .
C15A C16A C17A C18A 0.0 . .
C16A C17A C18A C19A 0.0 . .
C17A C18A C19A C20A 0.0 . .
C18A C19A C20A C15A 0.0 . .
C18A C19A C20A C14A -176.7(13) . 3_567
C16A C15A C20A C19A 0.0 . .
C14A C15A C20A C19A -174.9(13) . .
C16A C15A C20A C14A 176.7(13) . 3_567
C14A C15A C20A C14A 1.8(19) . 3_567
