#------------------------------------------------------------------------------
#$Date: 2019-09-18 15:39:44 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/03/7200310.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_7200310
loop_
_publ_author_name
'Chen, Zilu'
'Su, Yan'
'Xiong, Wei'
'Wang, Lixia'
'Liang, Fupei'
'Shao, Min'
_publ_section_title
;
 Controlling the dimensionalities and structures of homochiral Zn(ii) and
 Cd(ii) compounds of N-(p-tosyl)-S-carboxymethyl-l-cysteine via tuning the
 connecting modes of metal ions and chiral linkers by different kinds of
 ancillary ligands
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              318
_journal_page_last               328
_journal_paper_doi               10.1039/b812807c
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C44 H46 N6 O14 S4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C44 H50 N6 O16 S4 Zn2'
_chemical_formula_weight         1177.88
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.545(4)
_cell_length_b                   6.8628(10)
_cell_length_c                   17.018(3)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.42
_cell_volume                     2666.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6899
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3250
_reflns_number_total             4488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B812807C.txt
_cod_data_source_block           080318a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7200310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65450(3) 0.63715(13) 0.76920(4) 0.0483(2) Uani 1 1 d . . .
S1 S 0.52646(7) 1.1223(4) 0.20499(10) 0.0618(5) Uani 1 1 d . . .
S2 S 0.59319(7) 1.0601(3) 0.49345(11) 0.0517(5) Uani 1 1 d . . .
C1 C 0.6235(4) 0.6127(17) 0.9235(6) 0.082(3) Uani 1 1 d . . .
H1 H 0.5847 0.6041 0.8764 0.098 Uiso 1 1 calc R . .
C2 C 0.6365(6) 0.625(2) 1.0131(8) 0.114(4) Uani 1 1 d . . .
H2 H 0.6063 0.6300 1.0258 0.136 Uiso 1 1 calc R . .
C3 C 0.6941(6) 0.629(2) 1.0836(7) 0.103(3) Uani 1 1 d . . .
H3 H 0.7029 0.6283 1.1439 0.124 Uiso 1 1 calc R . .
C4 C 0.7385(4) 0.6348(16) 1.0641(4) 0.074(2) Uani 1 1 d . . .
H4 H 0.7774 0.6456 1.1104 0.088 Uiso 1 1 calc R . .
C5 C 0.7233(3) 0.6240(13) 0.9734(4) 0.0557(18) Uani 1 1 d . . .
C6 C 0.7670(3) 0.6328(14) 0.9453(3) 0.0507(15) Uani 1 1 d . . .
C7 C 0.8277(3) 0.6204(15) 1.0045(4) 0.074(2) Uani 1 1 d . . .
H7 H 0.8426 0.6045 1.0668 0.088 Uiso 1 1 calc R . .
C8 C 0.8654(3) 0.631(2) 0.9725(5) 0.080(2) Uani 1 1 d . . .
H8 H 0.9058 0.6243 1.0117 0.096 Uiso 1 1 calc R . .
C9 C 0.8415(3) 0.6529(17) 0.8809(5) 0.077(2) Uani 1 1 d . . .
H9 H 0.8660 0.6646 0.8569 0.092 Uiso 1 1 calc R . .
C10 C 0.7828(3) 0.6577(16) 0.8242(4) 0.066(2) Uani 1 1 d . . .
H10 H 0.7679 0.6676 0.7617 0.079 Uiso 1 1 calc R . .
C111 C 0.7772(11) 0.839(8) 0.431(3) 0.20(3) Uani 0.51(3) 1 d P A 1
H11A H 0.7759 0.7001 0.4347 0.304 Uiso 0.51(3) 1 calc PR A 1
H11B H 0.7968 0.8934 0.4917 0.304 Uiso 0.51(3) 1 calc PR A 1
H11C H 0.7981 0.8746 0.4010 0.304 Uiso 0.51(3) 1 calc PR A 1
C121 C 0.7177(10) 0.916(7) 0.380(3) 0.16(2) Uani 0.51(3) 1 d PG A 1
C131 C 0.6750(16) 0.784(5) 0.322(3) 0.18(3) Uani 0.51(3) 1 d PG A 1
H131 H 0.6852 0.6561 0.3187 0.211 Uiso 0.51(3) 1 calc PR A 1
C141 C 0.6172(15) 0.845(4) 0.268(3) 0.18(2) Uani 0.51(3) 1 d PG A 1
H141 H 0.5886 0.7569 0.2292 0.212 Uiso 0.51(3) 1 calc PR A 1
C151 C 0.6020(8) 1.037(4) 0.2726(15) 0.14(2) Uani 0.51(3) 1 d PG A 1
C161 C 0.6447(6) 1.168(5) 0.3307(14) 0.129(14) Uani 0.51(3) 1 d PG A 1
H161 H 0.6346 1.2965 0.3337 0.154 Uiso 0.51(3) 1 calc PR A 1
C171 C 0.7026(5) 1.108(6) 0.384(2) 0.142(17) Uani 0.51(3) 1 d PG A 1
H171 H 0.7311 1.1957 0.4231 0.170 Uiso 0.51(3) 1 calc PR A 1
C112 C 0.7607(12) 0.703(6) 0.3675(18) 0.131(16) Uani 0.49(3) 1 d P A 2
H11D H 0.7619 0.5847 0.3986 0.197 Uiso 0.49(3) 1 calc PR A 2
H11E H 0.7920 0.7871 0.4087 0.197 Uiso 0.49(3) 1 calc PR A 2
H11F H 0.7649 0.6729 0.3161 0.197 Uiso 0.49(3) 1 calc PR A 2
C122 C 0.7025(5) 0.804(4) 0.3347(12) 0.067(8) Uani 0.49(3) 1 d PG A 2
C132 C 0.6513(7) 0.713(2) 0.2699(13) 0.103(11) Uani 0.49(3) 1 d PG A 2
H132 H 0.6525 0.5856 0.2521 0.124 Uiso 0.49(3) 1 calc PR A 2
C142 C 0.5981(5) 0.811(2) 0.2319(11) 0.044(5) Uani 0.49(3) 1 d PG A 2
H142 H 0.5638 0.7495 0.1886 0.053 Uiso 0.49(3) 1 calc PR A 2
C152 C 0.5962(5) 1.001(2) 0.2586(10) 0.049(8) Uani 0.49(3) 1 d PG A 2
C162 C 0.6475(7) 1.093(2) 0.3233(12) 0.123(17) Uani 0.49(3) 1 d PG A 2
H162 H 0.6462 1.2198 0.3411 0.147 Uiso 0.49(3) 1 calc PR A 2
C172 C 0.7006(5) 0.994(4) 0.3614(12) 0.072(10) Uani 0.49(3) 1 d PG A 2
H172 H 0.7349 1.0558 0.4047 0.087 Uiso 0.49(3) 1 calc PR A 2
C18 C 0.4979(3) 0.9722(9) 0.3185(4) 0.0382(15) Uani 1 1 d . . .
H18 H 0.5209 0.8652 0.3143 0.046 Uiso 1 1 calc R A .
C19 C 0.4327(3) 0.9079(11) 0.2692(4) 0.0430(16) Uani 1 1 d . A .
C20 C 0.5177(3) 1.0020(11) 0.4189(4) 0.0434(17) Uani 1 1 d . A .
H20A H 0.5091 0.8841 0.4413 0.052 Uiso 1 1 calc R . .
H20B H 0.4944 1.1059 0.4230 0.052 Uiso 1 1 calc R . .
C21 C 0.6281(3) 0.8250(11) 0.5094(4) 0.0529(18) Uani 1 1 d . . .
H21A H 0.6089 0.7551 0.4518 0.063 Uiso 1 1 calc R . .
H21B H 0.6686 0.8447 0.5267 0.063 Uiso 1 1 calc R . .
C22 C 0.6260(3) 0.7016(11) 0.5814(5) 0.054(2) Uani 1 1 d . . .
N1 N 0.6667(3) 0.6134(11) 0.9040(4) 0.0614(17) Uani 1 1 d . . .
N2 N 0.7449(2) 0.6488(12) 0.8549(3) 0.0487(13) Uani 1 1 d . . .
N3 N 0.50771(19) 1.1441(11) 0.2790(3) 0.0455(12) Uani 1 1 d . A .
H3A H 0.5033 1.2580 0.2958 0.055 Uiso 1 1 calc R . .
O1 O 0.6616(2) 0.7447(8) 0.6638(3) 0.0606(14) Uani 1 1 d . . .
O2 O 0.5906(2) 0.5643(9) 0.5575(3) 0.0781(18) Uani 1 1 d . . .
O3 O 0.5312(3) 1.3115(11) 0.1754(4) 0.102(2) Uani 1 1 d . A .
O4 O 0.4877(2) 0.9838(11) 0.1384(3) 0.086(2) Uani 1 1 d . A .
O5 O 0.42621(19) 0.7284(7) 0.2780(3) 0.0553(12) Uani 1 1 d . . .
O6 O 0.39318(18) 1.0275(7) 0.2302(3) 0.0518(12) Uani 1 1 d . . .
O1W O 0.6363(2) 0.3619(7) 0.7171(3) 0.0633(15) Uani 1 1 d . . .
H101 H 0.6188 0.2978 0.7390 0.095 Uiso 1 1 d R . .
H102 H 0.6157 0.3666 0.6595 0.095 Uiso 1 1 d R . .
O2W O 0.5219(3) 0.4786(8) 0.3756(4) 0.098(2) Uani 1 1 d . . .
H201 H 0.4864 0.5150 0.3431 0.147 Uiso 1 1 d R . .
H202 H 0.5350 0.5012 0.4320 0.147 Uiso 1 1 d 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'
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
O5 Zn1 O1 95.5(2) 2_656 . ?
O5 Zn1 O1W 98.6(2) 2_656 . ?
O1 Zn1 O1W 93.5(2) . . ?
O5 Zn1 N2 154.3(2) 2_656 . ?
O1 Zn1 N2 90.7(2) . . ?
O1W Zn1 N2 105.9(3) . . ?
O5 Zn1 N1 90.0(2) 2_656 . ?
O1 Zn1 N1 159.3(2) . . ?
O1W Zn1 N1 105.5(2) . . ?
N2 Zn1 N1 76.3(2) . . ?
O3 S1 O4 118.9(4) . . ?
O3 S1 N3 108.4(5) . . ?
O4 S1 N3 107.6(4) . . ?
O3 S1 C152 110.4(7) . . ?
O4 S1 C152 103.4(5) . . ?
N3 S1 C152 107.6(6) . . ?
O3 S1 C151 104.5(9) . . ?
O4 S1 C151 113.5(10) . . ?
N3 S1 C151 102.7(8) . . ?
C152 S1 C151 10.1(10) . . ?
C20 S2 C21 102.1(3) . . ?
N1 C1 C2 120.5(9) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.0(9) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 117.9(8) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C6 C7 119.9(6) . . ?
N2 C6 C5 115.0(5) . . ?
C7 C6 C5 125.2(6) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 117.2(7) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 N2 122.6(6) . . ?
C9 C10 H10 118.7 . . ?
N2 C10 H10 118.7 . . ?
C131 C121 C171 120.0 . . ?
C131 C121 C111 116(3) . . ?
C171 C121 C111 124(3) . . ?
C121 C131 C141 120.0 . . ?
C121 C131 H131 120.0 . . ?
C141 C131 H131 120.0 . . ?
C131 C141 C151 120.0 . . ?
C131 C141 H141 120.0 . . ?
C151 C141 H141 120.0 . . ?
C161 C151 C141 120.0 . . ?
C161 C151 S1 118.3(11) . . ?
C141 C151 S1 121.7(11) . . ?
C151 C161 C171 120.0 . . ?
C151 C161 H161 120.0 . . ?
C171 C161 H161 120.0 . . ?
C161 C171 C121 120.0 . . ?
C161 C171 H171 120.0 . . ?
C121 C171 H171 120.0 . . ?
C122 C112 H11D 109.5 . . ?
C122 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C122 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C132 C122 C172 120.0 . . ?
C132 C122 C112 119.0(17) . . ?
C172 C122 C112 120.7(18) . . ?
C122 C132 C142 120.0 . . ?
C122 C132 H132 120.0 . . ?
C142 C132 H132 120.0 . . ?
C152 C142 C132 120.0 . . ?
C152 C142 H142 120.0 . . ?
C132 C142 H142 120.0 . . ?
C162 C152 C142 120.0 . . ?
C162 C152 S1 122.1(8) . . ?
C142 C152 S1 117.9(8) . . ?
C172 C162 C152 120.0 . . ?
C172 C162 H162 120.0 . . ?
C152 C162 H162 120.0 . . ?
C162 C172 C122 120.0 . . ?
C162 C172 H172 120.0 . . ?
C122 C172 H172 120.0 . . ?
N3 C18 C20 111.7(5) . . ?
N3 C18 C19 113.3(5) . . ?
C20 C18 C19 107.3(5) . . ?
N3 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
O6 C19 O5 125.8(6) . . ?
O6 C19 C18 120.8(6) . . ?
O5 C19 C18 113.3(5) . . ?
C18 C20 S2 116.6(4) . . ?
C18 C20 H20A 108.2 . . ?
S2 C20 H20A 108.2 . . ?
C18 C20 H20B 108.2 . . ?
S2 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 S2 113.2(5) . . ?
C22 C21 H21A 108.9 . . ?
S2 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
S2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
O2 C22 O1 123.6(7) . . ?
O2 C22 C21 119.5(6) . . ?
O1 C22 C21 116.9(7) . . ?
C1 N1 C5 119.2(7) . . ?
C1 N1 Zn1 125.4(5) . . ?
C5 N1 Zn1 114.9(5) . . ?
C6 N2 C10 118.1(5) . . ?
C6 N2 Zn1 118.3(4) . . ?
C10 N2 Zn1 123.5(4) . . ?
C18 N3 S1 119.9(6) . . ?
C18 N3 H3A 120.1 . . ?
S1 N3 H3A 120.1 . . ?
C22 O1 Zn1 122.7(5) . . ?
C19 O5 Zn1 116.6(4) . 2_656 ?
Zn1 O1W H101 110.5 . . ?
Zn1 O1W H102 109.8 . . ?
H101 O1W H102 110.5 . . ?
H201 O2W H202 111.1 . . ?
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 O5 1.967(5) 2_656 ?
Zn1 O1 2.036(5) . ?
Zn1 O1W 2.037(5) . ?
Zn1 N2 2.078(5) . ?
Zn1 N1 2.153(6) . ?
S1 O3 1.421(7) . ?
S1 O4 1.434(7) . ?
S1 N3 1.581(5) . ?
S1 C152 1.798(10) . ?
S1 C151 1.827(17) . ?
S2 C20 1.785(6) . ?
S2 C21 1.811(8) . ?
C1 N1 1.346(9) . ?
C1 C2 1.384(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(8) . ?
C5 C6 1.464(10) . ?
C6 N2 1.343(7) . ?
C6 C7 1.402(9) . ?
C7 C8 1.364(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.352(8) . ?
C10 H10 0.9300 . ?
C111 C121 1.46(3) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C121 C131 1.3900 . ?
C121 C171 1.3900 . ?
C131 C141 1.3900 . ?
C131 H131 0.9300 . ?
C141 C151 1.3900 . ?
C141 H141 0.9300 . ?
C151 C161 1.3900 . ?
C161 C171 1.3900 . ?
C161 H161 0.9300 . ?
C171 H171 0.9300 . ?
C112 C122 1.52(3) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C122 C132 1.3900 . ?
C122 C172 1.3900 . ?
C132 C142 1.3900 . ?
C132 H132 0.9300 . ?
C142 C152 1.3900 . ?
C142 H142 0.9300 . ?
C152 C162 1.3900 . ?
C162 C172 1.3900 . ?
C162 H162 0.9300 . ?
C172 H172 0.9300 . ?
C18 N3 1.446(8) . ?
C18 C20 1.523(8) . ?
C18 C19 1.552(8) . ?
C18 H18 0.9800 . ?
C19 O6 1.227(7) . ?
C19 O5 1.264(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.513(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O2 1.243(8) . ?
C22 O1 1.262(8) . ?
N3 H3A 0.8600 . ?
O5 Zn1 1.967(5) 2_656 ?
O1W H101 0.8514 . ?
O1W H102 0.8447 . ?
O2W H201 0.8516 . ?
O2W H202 0.8510 . ?
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
N3 H3A O2W 0.86 1.92 2.735(9) 157.0 1_565
O1W H101 O6 0.85 2.00 2.720(7) 142.3 2_646
O1W H102 O2 0.84 2.03 2.724(7) 138.9 .
O2W H201 O5 0.85 2.03 2.801(7) 150.3 .
O2W H202 O2 0.85 1.93 2.737(7) 158.8 .
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
N1 C1 C2 C3 -3(2) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -3.8(19) . . . . ?
C3 C4 C5 N1 1.8(16) . . . . ?
C3 C4 C5 C6 178.7(10) . . . . ?
N1 C5 C6 N2 6.3(12) . . . . ?
C4 C5 C6 N2 -170.8(9) . . . . ?
N1 C5 C6 C7 -171.8(8) . . . . ?
C4 C5 C6 C7 11.1(15) . . . . ?
N2 C6 C7 C8 2.4(15) . . . . ?
C5 C6 C7 C8 -179.5(11) . . . . ?
C6 C7 C8 C9 -0.6(17) . . . . ?
C7 C8 C9 C10 -1.8(19) . . . . ?
C8 C9 C10 N2 2.5(19) . . . . ?
C171 C121 C131 C141 0.0 . . . . ?
C111 C121 C131 C141 -178(2) . . . . ?
C121 C131 C141 C151 0.0 . . . . ?
C131 C141 C151 C161 0.0 . . . . ?
C131 C141 C151 S1 -179.0(18) . . . . ?
O3 S1 C151 C161 40.6(14) . . . . ?
O4 S1 C151 C161 171.7(10) . . . . ?
N3 S1 C151 C161 -72.5(13) . . . . ?
C152 S1 C151 C161 168(8) . . . . ?
O3 S1 C151 C141 -140.4(13) . . . . ?
O4 S1 C151 C141 -9.3(15) . . . . ?
N3 S1 C151 C141 106.5(12) . . . . ?
C152 S1 C151 C141 -13(7) . . . . ?
C141 C151 C161 C171 0.0 . . . . ?
S1 C151 C161 C171 179.0(17) . . . . ?
C151 C161 C171 C121 0.0 . . . . ?
C131 C121 C171 C161 0.0 . . . . ?
C111 C121 C171 C161 178(2) . . . . ?
C172 C122 C132 C142 0.0 . . . . ?
C112 C122 C132 C142 -173(2) . . . . ?
C122 C132 C142 C152 0.0 . . . . ?
C132 C142 C152 C162 0.0 . . . . ?
C132 C142 C152 S1 178.6(14) . . . . ?
O3 S1 C152 C162 46.6(11) . . . . ?
O4 S1 C152 C162 174.8(9) . . . . ?
N3 S1 C152 C162 -71.5(11) . . . . ?
C151 S1 C152 C162 -9(7) . . . . ?
O3 S1 C152 C142 -132.0(10) . . . . ?
O4 S1 C152 C142 -3.8(12) . . . . ?
N3 S1 C152 C142 109.9(10) . . . . ?
C151 S1 C152 C142 173(8) . . . . ?
C142 C152 C162 C172 0.0 . . . . ?
S1 C152 C162 C172 -178.5(14) . . . . ?
C152 C162 C172 C122 0.0 . . . . ?
C132 C122 C172 C162 0.0 . . . . ?
C112 C122 C172 C162 173(2) . . . . ?
N3 C18 C19 O6 -28.5(8) . . . . ?
C20 C18 C19 O6 95.3(7) . . . . ?
N3 C18 C19 O5 154.7(6) . . . . ?
C20 C18 C19 O5 -81.5(7) . . . . ?
N3 C18 C20 S2 -59.6(6) . . . . ?
C19 C18 C20 S2 175.6(5) . . . . ?
C21 S2 C20 C18 -77.6(5) . . . . ?
C20 S2 C21 C22 -82.1(5) . . . . ?
S2 C21 C22 O2 103.7(7) . . . . ?
S2 C21 C22 O1 -76.9(7) . . . . ?
C2 C1 N1 C5 0.7(16) . . . . ?
C2 C1 N1 Zn1 -170.7(9) . . . . ?
C4 C5 N1 C1 -0.2(14) . . . . ?
C6 C5 N1 C1 -177.3(9) . . . . ?
C4 C5 N1 Zn1 172.1(8) . . . . ?
C6 C5 N1 Zn1 -5.0(10) . . . . ?
O5 Zn1 N1 C1 15.8(9) 2_656 . . . ?
O1 Zn1 N1 C1 121.4(9) . . . . ?
O1W Zn1 N1 C1 -83.2(9) . . . . ?
N2 Zn1 N1 C1 173.8(9) . . . . ?
O5 Zn1 N1 C5 -156.0(6) 2_656 . . . ?
O1 Zn1 N1 C5 -50.4(10) . . . . ?
O1W Zn1 N1 C5 105.1(6) . . . . ?
N2 Zn1 N1 C5 2.1(6) . . . . ?
C7 C6 N2 C10 -1.8(13) . . . . ?
C5 C6 N2 C10 180.0(9) . . . . ?
C7 C6 N2 Zn1 173.6(7) . . . . ?
C5 C6 N2 Zn1 -4.6(11) . . . . ?
C9 C10 N2 C6 -0.6(16) . . . . ?
C9 C10 N2 Zn1 -175.8(9) . . . . ?
O5 Zn1 N2 C6 61.0(10) 2_656 . . . ?
O1 Zn1 N2 C6 165.2(7) . . . . ?
O1W Zn1 N2 C6 -101.0(7) . . . . ?
N1 Zn1 N2 C6 1.5(6) . . . . ?
O5 Zn1 N2 C10 -123.8(8) 2_656 . . . ?
O1 Zn1 N2 C10 -19.6(8) . . . . ?
O1W Zn1 N2 C10 74.2(8) . . . . ?
N1 Zn1 N2 C10 176.7(9) . . . . ?
C20 C18 N3 S1 144.2(4) . . . . ?
C19 C18 N3 S1 -94.5(5) . . . . ?
O3 S1 N3 C18 178.0(5) . . . . ?
O4 S1 N3 C18 48.2(5) . . . . ?
C152 S1 N3 C18 -62.6(7) . . . . ?
C151 S1 N3 C18 -71.8(10) . . . . ?
O2 C22 O1 Zn1 -14.1(10) . . . . ?
C21 C22 O1 Zn1 166.6(5) . . . . ?
O5 Zn1 O1 C22 -55.7(6) 2_656 . . . ?
O1W Zn1 O1 C22 43.3(6) . . . . ?
N2 Zn1 O1 C22 149.3(6) . . . . ?
N1 Zn1 O1 C22 -160.3(6) . . . . ?
O6 C19 O5 Zn1 -3.6(9) . . . 2_656 ?
C18 C19 O5 Zn1 172.9(4) . . . 2_656 ?
