#------------------------------------------------------------------------------
#$Date: 2017-08-09 18:13:17 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/47/2004756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004756
loop_
_publ_author_name
'Baggio, R.'
'Baggio, S.'
'Pardo, M. I.'
'Garland, M. T.'
_publ_section_title
;
 cis-Diaquabis(1,10-phenanthroline-N,N')zinc(II)
 (1,10-Phenanthroline-N,N')bis(thiosulfato-S)zincate(II)
 Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.1107/S010827019501359X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Zn(C12 H8 N2)2 (H2 O)2] [Zn(S2 O3)2 (C12 H8 N2)] , H2 O'
_chemical_formula_moiety
'[( C12 H8 N2 )2 ( H2O )2 Zn ] 2+, [ C12 H8 N2 ( S2 O3 )2 Zn] 2-, H2 O1 '
_chemical_formula_sum            'C36 H30 N6 O9 S4 Zn2'
_chemical_formula_weight         949.64
_chemical_name_systematic
;
Cis-Diaquabis(1,10-phenanthroline-N,N')Zinc(II)
Di(thiosulfate-S-)(1,10-phenanthroline-N,N'-)Zincate(II)
Hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.600(10)
_cell_angle_beta                 100.060(10)
_cell_angle_gamma                99.470(10)
_cell_formula_units_Z            2
_cell_length_a                   10.545(2)
_cell_length_b                   12.924(2)
_cell_length_c                   14.856(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1964.7(6)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'CIFTAB (Sheldrick, 1993) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω/2θ
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3787
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   'semi-empirical, \y-scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         -0.072
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0652P)²+8.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1333
_refine_ls_wR_factor_obs         0.1183
_reflns_number_observed          2868
_reflns_number_total             3663
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1082.cif
_cod_data_source_block           sb2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (113
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (220 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0652P)^2^+8.9981P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0652P)^2^+8.9981P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
Zn1 1 .23586(10) .83724(7) .31813(6) .0461(3) Uani d D . Zn 0
Zn2 1 .68777(9) 1.26371(7) .16577(6) .0429(3) Uani d . . Zn 0
S1 1 .3179(2) .6973(2) .3771(2) .0554(7) Uani d . . S 0
S2 1 .2544(2) .6843(2) .49982(15) .0483(6) Uani d . . S 0
O1 1 .3081(6) .7824(5) .5523(4) .066(2) Uani d . . O 0
O2 1 .3073(7) .5956(5) .5411(5) .079(2) Uani d . . O 0
O3 1 .1140(6) .6665(5) .4832(4) .073(2) Uani d . . O 0
S3 .317(13) .2256(10) .8475(11) .1643(5) .0413(7) Uiso d PGD 1 S 0
S4 .317(13) .4047(9) .9285(6) .1556(7) .0413(7) Uiso d PG 1 S 0
O4 .317(13) .4695(13) .8600(12) .1081(11) .051(2) Uiso d PG 1 O 0
O5 .317(13) .4734(11) .9552(15) .2484(9) .051(2) Uiso d PG 1 O 0
O6 .317(13) .3844(15) 1.0214(9) .1049(16) .051(2) Uiso d PG 1 O 0
S3x .264(12) .2527(11) .8300(10) .1649(5) .0413(7) Uiso d PGD 2 S 0
S4x .264(12) .4319(10) .9205(7) .1776(8) .0413(7) Uiso d PG 2 S 0
O4x .264(12) .4993(15) .8784(14) .1122(13) .051(2) Uiso d PG 2 O 0
O5x .264(12) .4979(13) .913(2) .2709(9) .051(2) Uiso d PG 2 O 0
O6x .264(12) .4116(17) 1.0267(7) .158(2) .051(2) Uiso d PG 2 O 0
S3y .246(12) .2268(12) .8626(18) .1615(6) .0413(7) Uiso d PGD 3 S 0
S4y .246(12) .4212(10) .9158(8) .1730(6) .0413(7) Uiso d PG 3 S 0
O4y .246(12) .4569(17) .8931(16) .0858(10) .051(2) Uiso d PG 3 O 0
O5y .246(12) .4873(15) .8602(18) .2462(13) .051(2) Uiso d PG 3 O 0
O6y .246(12) .4423(18) 1.0278(8) .1942(15) .051(2) Uiso d PG 3 O 0
S3z .172(10) .2363(15) .8758(19) .1660(7) .0413(7) Uiso d PGD 4 S 0
S4z .172(10) .4284(16) .9207(11) .1608(9) .0413(7) Uiso d PG 4 S 0
O4z .172(10) .4899(19) .974(2) .2476(12) .051(2) Uiso d PG 4 O 0
O5z .172(10) .436(2) .990(2) .0851(15) .051(2) Uiso d PG 4 O 0
O6z .172(10) .481(2) .8262(16) .146(2) .051(2) Uiso d PG 4 O 0
N1 1 .7429(7) 1.3665(6) .0560(5) .055(2) Uani d . 4 N 0
N2 1 .6076(7) 1.4022(5) .1888(5) .048(2) Uani d . 4 N 0
N1a 1 .8783(7) 1.3254(6) .2451(5) .048(2) Uani d . 4 N 0
N2a 1 .8028(7) 1.1458(5) .1415(5) .048(2) Uani d . 4 N 0
N1b 1 .0424(7) .8484(6) .3207(5) .047(2) Uani d . 4 N 0
N2b 1 .2632(7) .9814(5) .3852(4) .041(2) Uani d . 4 N 0
C1 1 .8096(11) 1.3491(8) -.0087(7) .076(3) Uani d . 4 C 0
H1 1 .8390(11) 1.2829(8) -.0119(7) .080 Uiso d R 4 H 0
C2 1 .8385(14) 1.4236(11) -.0729(7) .103(4) Uani d . 4 C 0
H2 1 .8862(14) 1.4091(11) -0.1197(7) .080 Uiso d R 4 H 0
C3 1 .7982(15) 1.5161(11) -.0672(9) .107(5) Uani d . 4 C 0
H3 1 .8185(15) 1.5678(11) -0.1108(9) .080 Uiso d R 4 H 0
C4 1 .7291(11) 1.5401(9) -.0011(8) .072(3) Uani d . 4 C 0
C5 1 .6827(14) 1.6367(9) .0072(9) .093(4) Uani d . 4 C 0
H5 1 .6988(14) 1.6905(9) -.0354(9) .080 Uiso d R 4 H 0
C6 1 .6163(12) 1.6530(9) .0734(10) .091(4) Uani d . 4 C 0
H6 1 .5878(12) 1.7193(9) .0780(10) .080 Uiso d R 4 H 0
C7 1 .5872(10) 1.5767(7) .1369(8) .065(3) Uani d . 4 C 0
C8 1 .5192(10) 1.5892(9) .2077(10) .081(3) Uani d . 4 C 0
H8 1 .4870(10) 1.6535(9) .2147(10) .080 Uiso d R 4 H 0
C9 1 .4984(9) 1.5138(9) .2657(8) .073(3) Uani d . 4 C 0
H9 1 .4522(9) 1.5237(9) .3145(8) .080 Uiso d R 4 H 0
C10 1 .5439(9) 1.4203(7) .2549(7) .060(3) Uani d . 4 C 0
H10 1 .5286(9) 1.3663(7) .2976(7) .080 Uiso d R 4 H 0
C11 1 .6311(8) 1.4800(7) .1308(7) .052(2) Uani d . 4 C 0
C12 1 .7026(9) 1.4603(7) .0602(6) .053(2) Uani d . 4 C 0
C1a 1 .9156(10) 1.4129(8) .2967(6) .063(3) Uani d . 4 C 0
H1a 1 .8497(10) 1.4511(8) .3097(6) .080 Uiso d R 4 H 0
C2a 1 1.0457(12) 1.4517(9) .3334(7) .080(3) Uani d . 4 C 0
H2a 1 1.0682(12) 1.5156(9) .3705(7) .080 Uiso d R 4 H 0
C3a 1 1.1407(11) 1.3990(10) .3160(7) .077(3) Uani d . 4 C 0
H3a 1 1.2308(11) 1.4255(10) .3405(7) .080 Uiso d R 4 H 0
C4a 1 1.1062(9) 1.3061(8) .2620(6) .059(3) Uani d . 4 C 0
C5a 1 1.1983(10) 1.2437(11) .2409(8) .076(3) Uani d . 4 C 0
H5a 1 1.2901(10) 1.2680(11) .2612(8) .080 Uiso d R 4 H 0
C6a 1 1.1578(11) 1.1512(10) .1922(8) .076(3) Uani d . 4 C 0
H6a 1 1.2219(11) 1.1102(10) .1806(8) .080 Uiso d R 4 H 0
C7a 1 1.0247(10) 1.1132(9) .1585(6) .058(3) Uani d . 4 C 0
C8a 1 .9754(13) 1.0156(9) .1102(7) .075(3) Uani d . 4 C 0
H8a 1 1.0341(13) .9698(9) .0984(7) .080 Uiso d R 4 H 0
C9a 1 .8453(13) .9863(8) .0807(7) .076(3) Uani d . 4 C 0
H9a 1 .8114(13) .9199(8) .0488(7) .080 Uiso d R 4 H 0
C10a 1 .7612(10) 1.0536(8) .0965(6) .059(3) Uani d . 4 C 0
H10a 1 .6693(10) 1.0330(8) .0740(6) .080 Uiso d R 4 H 0
C11a 1 .9324(9) 1.1739(7) .1740(6) .045(2) Uani d . 4 C 0
C12a 1 .9718(9) 1.2714(7) .2276(6) .048(2) Uani d . 4 C 0
C1b 1 -.0657(12) .7805(8) .2887(7) .072(3) Uani d . 4 C 0
H1b 1 -.0581(12) .7113(8) .2684(7) .080 Uiso d R 4 H 0
C2b 1 -0.1904(11) .8058(12) .2870(8) .094(4) Uani d . 4 C 0
H2b 1 -0.2683(11) .7573(12) .2625(8) .080 Uiso d R 4 H 0
C3b 1 -0.2014(11) .9002(13) .3204(8) .085(4) Uani d . 4 C 0
H3b 1 -0.2876(11) .9169(13) .3167(8) .080 Uiso d R 4 H 0
C4b 1 -.0925(10) .9729(9) .3556(6) .059(3) Uani d . 4 C 0
C5b 1 -.0917(13) 1.0747(11) .3965(7) .075(3) Uani d . 4 C 0
H5b 1 -0.1746(13) 1.0962(11) .3969(7) .080 Uiso d R 4 H 0
C6b 1 .0169(14) 1.1384(9) .4338(7) .072(3) Uani d . 4 C 0
H6b 1 .0090(14) 1.2044(9) .4607(7) .080 Uiso d R 4 H 0
C7b 1 .1418(10) 1.1107(8) .4317(6) .054(2) Uani d . 4 C 0
C8b 1 .2595(14) 1.1744(8) .4676(6) .074(3) Uani d . 4 C 0
H8b 1 .2607(14) 1.2411(8) .4969(6) .080 Uiso d R 4 H 0
C9b 1 .3744(12) 1.1416(9) .4620(7) .078(3) Uani d . 4 C 0
H9b 1 .4553(12) 1.1849(9) .4891(7) .080 Uiso d R 4 H 0
C10b 1 .3721(10) 1.0451(8) .4194(6) .059(3) Uani d . 4 C 0
H10b 1 .4541(10) 1.0259(8) .4124(6) .080 Uiso d R 4 H 0
C11b 1 .1492(9) 1.0135(7) .3914(5) .040(2) Uani d . 4 C 0
C12b 1 .0308(8) .9433(7) .3547(5) .043(2) Uani d . 4 C 0
O1w 1 .5254(7) 1.1887(4) .0715(4) .056(2) Uani d G 4 O 0
H1wa 1 .493(8) 1.141(3) .093(4) .050 Uiso d G 4 H 0
H1wb 1 .526(8) 1.171(5) .0227(19) .050 Uiso d G 4 H 0
O2w 1 .6022(7) 1.1865(5) .2677(4) .065(2) Uani d G 4 O 0
H2wa 1 .568(7) 1.130(2) .261(4) .050 Uiso d G 4 H 0
H2wb 1 .628(8) 1.195(5) .3188(11) .050 Uiso d G 4 H 0
O3wx .298(12) .4251(14) .4257(12) .4568(11) .035(6) Uani d PU 4 O 2
O3wy .702(12) -0.1657(8) .6037(6) .4235(6) .056(3) Uani d PU 4 O 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'
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'
N N 0.0061 0.0033 '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_publ_flag
N2b Zn1 N1b 80.7(3) y
N2b Zn1 S1 124.4(2) y
N1b Zn1 S1 119.7(2) y
S1 Zn1 S3 113.8(4) y
S1 Zn1 S3x 104.8(4) y
N2b Zn1 S3z 104.5(6) y
N1b Zn1 S3z 97.9(5) y
S1 Zn1 S3z 120.5(6) y
S1 Zn1 S3Y 118.0(6) y
O2w Zn2 O1w 87.4(3) y
O2w Zn2 N2 91.6(3) y
O1w Zn2 N2 96.0(2) y
O2w Zn2 N2a 96.4(3) y
O1w Zn2 N2a 92.1(3) y
N2 Zn2 N2a 168.9(3) y
O2w Zn2 N1a 99.2(3) y
O1w Zn2 N1a 167.9(3) y
N2 Zn2 N1a 93.9(3) y
N2a Zn2 N1a 77.2(3) y
O2w Zn2 N1 167.1(3) y
O1w Zn2 N1 88.5(2) y
N2 Zn2 N1 76.7(3) y
N2a Zn2 N1 95.9(3) y
N1a Zn2 N1 87.1(3) y
S2 S1 Zn1 102.64(11) n
O3 S2 O2 112.3(4) n
O3 S2 O1 111.3(4) n
O2 S2 O1 112.3(4) n
O3 S2 S1 109.0(3) n
O2 S2 S1 104.5(3) n
O1 S2 S1 107.0(3) n
S4 S3 Zn1 102.3(4) n
O5 S4 O6 111.7 n
O5 S4 O4 111.7 n
O6 S4 O4 111.7 n
O5 S4 S3 107.1 n
O6 S4 S3 107.1 n
O4 S4 S3 107.1 n
S4x S3x Zn1 96.9(4) n
O4x S4x O6x 111.7 n
O4x S4x O5x 111.7 n
O6x S4x O5x 111.7 n
O4x S4x S3x 107.1 n
O6x S4x S3x 107.1 n
O5x S4x S3x 107.1 n
S4y S3y Zn1 94.7(4) n
O5y S4y O6y 111.7 n
O5y S4y O4y 111.7 n
O6y S4y O4y 111.7 n
O5y S4y S3y 107.1 n
O6y S4y S3y 107.1 n
O4y S4y S3y 107.1 n
S4z S3z Zn1 103.8(6) n
O5z S4z O6z 111.7 n
O5z S4z O4z 111.7 n
O6z S4z O4z 111.7 n
O5z S4z S3z 107.1 n
O6z S4z S3z 107.1 n
O4z S4z S3z 107.1 n
C1 N1 C12 118.5(8) n
C1 N1 Zn2 129.2(7) n
C12 N1 Zn2 112.2(6) n
C10 N2 C11 117.6(8) n
C10 N2 Zn2 127.2(7) n
C11 N2 Zn2 115.1(6) n
C1a N1a C12a 118.1(8) n
C1a N1a Zn2 128.9(7) n
C12a N1a Zn2 112.4(5) n
C10a N2a C11a 118.4(8) n
C10a N2a Zn2 127.6(6) n
C11a N2a Zn2 114.0(6) n
C1b N1b C12b 118.7(8) n
C1b N1b Zn1 129.4(7) n
C12b N1b Zn1 111.7(5) n
C10b N2b C11b 117.5(7) n
C10b N2b Zn1 129.9(6) n
C11b N2b Zn1 112.5(5) n
N1 C1 C2 122.3(10) n
C3 C2 C1 118.1(11) n
C2 C3 C4 122.7(12) n
C3 C4 C12 115.6(11) n
C3 C4 C5 124.9(12) n
C12 C4 C5 119.6(12) n
C6 C5 C4 120.7(11) n
C5 C6 C7 122.5(11) n
C8 C7 C6 125.2(11) n
C8 C7 C11 116.3(10) n
C6 C7 C11 118.5(11) n
C9 C8 C7 121.2(10) n
C8 C9 C10 119.3(10) n
N2 C10 C9 123.1(10) n
N2 C11 C7 122.6(10) n
N2 C11 C12 117.2(8) n
C7 C11 C12 120.2(10) n
N1 C12 C4 122.7(10) n
N1 C12 C11 118.7(8) n
C4 C12 C11 118.5(10) n
N1a C1a C2a 123.1(10) n
C3a C2a C1a 119.6(10) n
C2a C3a C4a 119.4(10) n
C3a C4a C12a 117.6(10) n
C3a C4a C5a 123.8(10) n
C12a C4a C5a 118.6(10) n
C6a C5a C4a 120.9(10) n
C5a C6a C7a 122.0(10) n
C11a C7a C6a 118.8(10) n
C11a C7a C8a 116.3(9) n
C6a C7a C8a 124.9(10) n
C9a C8a C7a 120.3(9) n
C8a C9a C10a 119.3(10) n
N2a C10a C9a 122.6(9) n
N2a C11a C7a 123.0(8) n
N2a C11a C12a 116.3(8) n
C7a C11a C12a 120.6(9) n
N1a C12a C4a 122.2(9) n
N1a C12a C11a 118.8(8) n
C4a C12a C11a 119.0(9) n
N1b C1b C2b 121.7(10) n
C3b C2b C1b 119.3(11) n
C2b C3b C4b 121.2(11) n
C3b C4b C12b 116.9(10) n
C3b C4b C5b 126.3(11) n
C12b C4b C5b 116.7(10) n
C6b C5b C4b 123.2(10) n
C5b C6b C7b 120.8(10) n
C8b C7b C11b 116.7(9) n
C8b C7b C6b 123.9(11) n
C11b C7b C6b 119.4(10) n
C9b C8b C7b 119.9(9) n
C8b C9b C10b 119.4(10) n
N2b C10b C9b 123.1(9) n
N2b C11b C7b 123.4(8) n
N2b C11b C12b 117.3(8) n
C7b C11b C12b 119.3(9) n
N1b C12b C4b 122.1(9) n
N1b C12b C11b 117.3(8) n
C4b C12b C11b 120.6(9) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2b 2.057(7) y
Zn1 N1b 2.076(7) y
Zn1 S1 2.252(2) y
Zn1 S3 2.275(8) y
Zn1 S3x 2.316(7) y
Zn1 S3z 2.320(10) y
Zn1 S3y 2.340(9) y
Zn2 O2w 2.077(6) y
Zn2 O1w 2.102(6) y
Zn2 N2 2.150(7) y
Zn2 N2a 2.162(7) y
Zn2 N1a 2.165(7) y
Zn2 N1 2.210(7) y
S1 S2 2.048(3) y
S2 O3 1.437(6) y
S2 O2 1.451(6) y
S2 O1 1.458(6) y
S3 S4 2.03 y
S4 O5 1.45 y
S4 O6 1.45 y
S4 O4 1.45 y
S3x S4x 2.03 n
S4x O4x 1.45 n
S4x O6x 1.45 n
S4x O5x 1.45 n
S3y S4y 2.03 n
S4y O5y 1.45 n
S4y O6y 1.45 n
S4y O4y 1.45 n
S3z S4z 2.03 n
S4z O5z 1.45 n
S4z O6z 1.45 n
S4z O4z 1.45 n
N1 C1 1.324(11) n
N1 C12 1.353(11) n
N2 C10 1.322(11) n
N2 C11 1.352(11) n
N1a C1a 1.323(10) n
N1a C12a 1.356(10) n
N2a C10a 1.329(11) n
N2a C11a 1.355(10) n
N1b C1b 1.331(12) n
N1b C12b 1.353(10) n
N2b C10b 1.315(11) n
N2b C11b 1.352(10) n
C1 C2 1.399(14) n
C2 C3 1.34(2) n
C3 C4 1.38(2) n
C4 C12 1.408(13) n
C4 C5 1.43(2) n
C5 C6 1.34(2) n
C6 C7 1.41(2) n
C7 C8 1.394(15) n
C7 C11 1.410(13) n
C8 C9 1.323(14) n
C9 C10 1.389(13) n
C11 C12 1.437(13) n
C1a C2a 1.392(14) n
C2a C3a 1.359(14) n
C3a C4a 1.398(14) n
C4a C12a 1.416(12) n
C4a C5a 1.432(14) n
C5a C6a 1.358(14) n
C6a C7a 1.409(14) n
C7a C11a 1.394(12) n
C7a C8a 1.418(14) n
C8a C9a 1.354(14) n
C9a C10a 1.385(13) n
C11a C12a 1.444(12) n
C1b C2b 1.40(2) n
C2b C3b 1.34(2) n
C3b C4b 1.378(15) n
C4b C12b 1.417(12) n
C4b C5b 1.442(14) n
C5b C6b 1.325(14) n
C6b C7b 1.426(14) n
C7b C8b 1.388(14) n
C7b C11b 1.405(12) n
C8b C9b 1.362(14) n
C9b C10b 1.388(13) n
C11b C12b 1.435(11) n
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_publ_flag
N2b Zn1 S1 S2 53.1(3) n
N1b Zn1 S1 S2 -46.5(3) n
S3 Zn1 S1 S2 -160.9(2) n
S3x Zn1 S1 S2 -164.8(2) n
S3z Zn1 S1 S2 -167.7(5) n
S3y Zn1 S1 S2 -163.4(3) n
Zn1 S1 S2 O3 60.8(3) n
Zn1 S1 S2 O2 -179.0(3) n
Zn1 S1 S2 O1 -59.8(3) n
N2b Zn1 S3 S4 62.0(7) n
N1b Zn1 S3 S4 145.0(6) n
S1 Zn1 S3 S4 -87.9(6) n
S3x Zn1 S3 S4 -65.(2) n
S3z Zn1 S3 S4 52.(4) n
S3y Zn1 S3 S4 65.(6) n
Zn1 S3 S4 O5 -2.5(11) n
Zn1 S3 S4 O6 -122.5(11) n
Zn1 S3 S4 O4 117.5(11) n
N2b Zn1 S3x S4x 53.3(7) n
N1b Zn1 S3x S4x 141.3(5) n
S1 Zn1 S3x S4x -91.4(5) n
S3 Zn1 S3x S4x 110.(3) n
S3z Zn1 S3x S4x 79.4(17) n
S3y Zn1 S3x S4x 94.1(19) n
Zn1 S3x S4x O4x 144.6(11) n
Zn1 S3x S4x O6x -95.4(11) n
Zn1 S3x S4x O5x 24.6(11) n
N2b Zn1 S3y S4y 73.6(8) n
N1b Zn1 S3y S4y 156.0(7) n
S1 Zn1 S3y S4y -75.3(8) n
S3 Zn1 S3y S4y -104.(6) n
S3x Zn1 S3y S4y -69.3(17) n
S3z Zn1 S3y S4y 50.(10) n
Zn1 S3y S4y O5y 33.9(9) n
Zn1 S3y S4y O6y -86.1(9) n
Zn1 S3y S4y O4y 153.9(9) n
N2b Zn1 S3z S4z 77.7(10) n
N1b Zn1 S3z S4z 160.1(9) n
S1 Zn1 S3z S4z -68.5(11) n
S3 Zn1 S3z S4z -112.(4) n
S3x Zn1 S3z S4z -78.9(17) n
S3y Zn1 S3z S4z -125.(11) n
Zn1 S3z S4z O5z -153.9(15) n
Zn1 S3z S4z O6z 86.2(15) n
Zn1 S3z S4z O4z -33.8(15) n
O2w Zn2 N1 C1 -155.0(11) n
O1w Zn2 N1 C1 -83.8(8) n
N2 Zn2 N1 C1 179.7(8) n
N2a Zn2 N1 C1 8.2(8) n
N1a Zn2 N1 C1 85.0(8) n
O2w Zn2 N1 C12 26.6(14) n
O1w Zn2 N1 C12 97.8(6) n
N2 Zn2 N1 C12 1.3(5) n
N2a Zn2 N1 C12 -170.3(6) n
N1a Zn2 N1 C12 -93.5(6) n
O2w Zn2 N2 C10 7.0(7) n
O1w Zn2 N2 C10 94.6(7) n
N2a Zn2 N2 C10 -129.1(13) n
N1a Zn2 N2 C10 -92.4(7) n
N1 Zn2 N2 C10 -178.5(7) n
O2w Zn2 N2 C11 -176.1(6) n
O1w Zn2 N2 C11 -88.5(6) n
N2a Zn2 N2 C11 47.8(16) n
N1a Zn2 N2 C11 84.5(6) n
N1 Zn2 N2 C11 -1.6(5) n
O2w Zn2 N1a C1a -84.8(8) n
O1w Zn2 N1a C1a 152.6(11) n
N2 Zn2 N1a C1a 7.5(8) n
N2a Zn2 N1a C1a -179.3(8) n
N1 Zn2 N1a C1a 84.0(8) n
O2w Zn2 N1a C12a 104.6(5) n
O1w Zn2 N1a C12a -18.0(15) n
N2 Zn2 N1a C12a -163.1(6) n
N2a Zn2 N1a C12a 10.0(5) n
N1 Zn2 N1a C12a -86.7(6) n
O2w Zn2 N2a C10a 75.8(7) n
O1w Zn2 N2a C10a -11.8(7) n
N2 Zn2 N2a C10a -148.5(13) n
N1a Zn2 N2a C10a 173.8(8) n
N1 Zn2 N2a C10a -100.5(7) n
O2w Zn2 N2a C11a -107.0(5) n
O1w Zn2 N2a C11a 165.4(5) n
N2 Zn2 N2a C11a 28.8(16) n
N1a Zn2 N2a C11a -8.9(5) n
N1 Zn2 N2a C11a 76.7(6) n
N2b Zn1 N1b C1b -179.4(8) n
S1 Zn1 N1b C1b -54.9(8) n
S3 Zn1 N1b C1b 68.0(8) n
S3x Zn1 N1b C1b 62.9(8) n
S3z Zn1 N1b C1b 77.1(10) n
S3y Zn1 N1b C1b 72.7(9) n
N2b Zn1 N1b C12b 5.9(5) n
S1 Zn1 N1b C12b 130.4(5) n
S3 Zn1 N1b C12b -106.7(6) n
S3x Zn1 N1b C12b -111.8(6) n
S3z Zn1 N1b C12b -97.6(8) n
S3y Zn1 N1b C12b -102.1(7) n
N1b Zn1 N2b C10b 177.6(7) n
S1 Zn1 N2b C10b 57.8(8) n
S3 Zn1 N2b C10b -88.3(8) n
S3x Zn1 N2b C10b -79.5(8) n
S3z Zn1 N2b C10b -86.6(8) n
S3y Zn1 N2b C10b -88.5(8) n
N1b Zn1 N2b C11b -4.3(5) n
S1 Zn1 N2b C11b -124.0(5) n
S3 Zn1 N2b C11b 89.8(6) n
S3x Zn1 N2b C11b 98.7(6) n
S3z Zn1 N2b C11b 91.5(6) n
S3y Zn1 N2b C11b 89.6(6) n
C12 N1 C1 C2 -0.6(15) n
Zn2 N1 C1 C2 -179.0(8) n
N1 C1 C2 C3 0.9(18) n
C1 C2 C3 C4 -0.(2) n
C2 C3 C4 C12 -0.4(18) n
C2 C3 C4 C5 -179.2(12) n
C3 C4 C5 C6 179.9(12) n
C12 C4 C5 C6 1.1(17) n
C4 C5 C6 C7 -0.9(19) n
C5 C6 C7 C8 179.5(11) n
C5 C6 C7 C11 0.7(16) n
C6 C7 C8 C9 -178.6(10) n
C11 C7 C8 C9 0.3(15) n
C7 C8 C9 C10 -0.7(16) n
C11 N2 C10 C9 1.4(12) n
Zn2 N2 C10 C9 178.3(7) n
C8 C9 C10 N2 -0.1(15) n
C10 N2 C11 C7 -1.9(12) n
Zn2 N2 C11 C7 -179.1(6) n
C10 N2 C11 C12 178.9(7) n
Zn2 N2 C11 C12 1.6(9) n
C8 C7 C11 N2 1.1(13) n
C6 C7 C11 N2 -179.9(8) n
C8 C7 C11 C12 -179.7(8) n
C6 C7 C11 C12 -0.7(13) n
C1 N1 C12 C4 -0.2(13) n
Zn2 N1 C12 C4 178.4(7) n
C1 N1 C12 C11 -179.5(8) n
Zn2 N1 C12 C11 -0.9(9) n
C3 C4 C12 N1 0.7(14) n
C5 C4 C12 N1 179.6(9) n
C3 C4 C12 C11 180.0(9) n
C5 C4 C12 C11 -1.1(14) n
N2 C11 C12 N1 -0.5(11) n
C7 C11 C12 N1 -179.7(8) n
N2 C11 C12 C4 -179.8(8) n
C7 C11 C12 C4 1.0(12) n
C12a N1a C1a C2a 0.1(13) n
Zn2 N1a C1a C2a -170.1(7) n
N1a C1a C2a C3a 0.4(16) n
C1a C2a C3a C4a -0.5(16) n
C2a C3a C4a C12a 0.1(14) n
C2a C3a C4a C5a -178.9(9) n
C3a C4a C5a C6a 176.4(10) n
C12a C4a C5a C6a -2.6(14) n
C4a C5a C6a C7a 1.3(15) n
C5a C6a C7a C11a 1.6(14) n
C5a C6a C7a C8a -177.5(9) n
C11a C7a C8a C9a 0.9(14) n
C6a C7a C8a C9a -180.0(9) n
C7a C8a C9a C10a 1.3(15) n
C11a N2a C10a C9a -0.9(13) n
Zn2 N2a C10a C9a 176.3(7) n
C8a C9a C10a N2a -1.4(15) n
C10a N2a C11a C7a 3.2(12) n
Zn2 N2a C11a C7a -174.3(6) n
C10a N2a C11a C12a -175.9(7) n
Zn2 N2a C11a C12a 6.5(9) n
C6a C7a C11a N2a 177.6(8) n
C8a C7a C11a N2a -3.2(12) n
C6a C7a C11a C12a -3.3(12) n
C8a C7a C11a C12a 175.9(8) n
C1a N1a C12a C4a -0.5(12) n
Zn2 N1a C12a C4a 171.2(6) n
C1a N1a C12a C11a 178.0(8) n
Zn2 N1a C12a C11a -10.2(9) n
C3a C4a C12a N1a 0.4(12) n
C5a C4a C12a N1a 179.5(8) n
C3a C4a C12a C11a -178.1(8) n
C5a C4a C12a C11a 0.9(12) n
N2a C11a C12a N1a 2.6(11) n
C7a C11a C12a N1a -176.6(7) n
N2a C11a C12a C4a -178.8(7) n
C7a C11a C12a C4a 2.0(12) n
C12b N1b C1b C2b 1.8(13) n
Zn1 N1b C1b C2b -172.7(7) n
N1b C1b C2b C3b -1.5(17) n
C1b C2b C3b C4b 0.6(18) n
C2b C3b C4b C12b 0.0(15) n
C2b C3b C4b C5b -177.4(10) n
C3b C4b C5b C6b 176.0(10) n
C12b C4b C5b C6b -1.5(14) n
C4b C5b C6b C7b 2.9(15) n
C5b C6b C7b C8b 178.6(9) n
C5b C6b C7b C11b -1.5(14) n
C11b C7b C8b C9b 0.5(13) n
C6b C7b C8b C9b -179.7(9) n
C7b C8b C9b C10b 0.8(15) n
C11b N2b C10b C9b 1.0(12) n
Zn1 N2b C10b C9b 179.0(7) n
C8b C9b C10b N2b -1.6(15) n
C10b N2b C11b C7b 0.4(11) n
Zn1 N2b C11b C7b -178.0(6) n
C10b N2b C11b C12b -179.5(7) n
Zn1 N2b C11b C12b 2.1(8) n
C8b C7b C11b N2b -1.1(12) n
C6b C7b C11b N2b 179.0(7) n
C8b C7b C11b C12b 178.8(8) n
C6b C7b C11b C12b -1.1(11) n
C1b N1b C12b C4b -1.1(12) n
Zn1 N1b C12b C4b 174.2(6) n
C1b N1b C12b C11b 178.0(7) n
Zn1 N1b C12b C11b -6.6(8) n
C3b C4b C12b N1b 0.2(12) n
C5b C4b C12b N1b 177.9(7) n
C3b C4b C12b C11b -178.9(8) n
C5b C4b C12b C11b -1.2(11) n
N2b C11b C12b N1b 3.2(10) n
C7b C11b C12b N1b -176.7(7) n
N2b C11b C12b C4b -177.7(7) n
C7b C11b C12b C4b 2.4(11) n
