#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014166.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_2014166
loop_
_publ_author_name
'Harvey, Miguel Angel'
'Baggio, Sergio'
'Ibañez, Andrés'
'Baggio, Ricardo'
_publ_section_title
;
 Three zinc(II) complexes presenting a ZnN₆ chromophore and with
 peroxodisulfate as the counter-ion
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m375
_journal_page_last               m381
_journal_paper_doi               10.1107/S0108270104014337
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C19 H13 N5)2] (S2 O8) , 3C3 H7 N O'
_chemical_formula_moiety         'C38 H26 N10 Zn 2+ , 3C3 H7 N O , O8 S2 2-'
_chemical_formula_sum            'C47 H47 N13 O11 S2 Zn'
_chemical_formula_weight         1099.45
_chemical_name_systematic
;
bis[2,6-bis(2-benzimidazolyl)pyridine-κ²N²,N⁶]zinc(II)
hexaoxo-μ-peroxo-disulfate(VI) N,N-dimethylformamide trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.83(3)
_cell_angle_beta                 105.49(3)
_cell_angle_gamma                98.69(3)
_cell_formula_units_Z            2
_cell_length_a                   12.301(3)
_cell_length_b                   13.984(3)
_cell_length_c                   16.183(3)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.45
_cell_volume                     2549.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                3809
_reflns_number_total             8987
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1063.cif
_cod_data_source_block           III
_cod_depositor_comments
;
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.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014166
_cod_database_fobs_code          2014166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.03286(7) 0.19911(5) 0.79531(5) 0.0518(3) Uani d . 1 . . Zn
S1C 0.73584(19) 0.67031(14) 0.80941(15) 0.0750(6) Uani d . 1 . . S
S2C 0.9022(2) 0.73556(18) 0.65393(16) 0.0884(7) Uani d . 1 . . S
O1C 0.8044(5) 0.7676(3) 0.8593(3) 0.0854(17) Uani d . 1 . . O
O2C 0.6185(4) 0.6696(5) 0.7691(4) 0.110(2) Uani d . 1 . . O
O3C 0.7560(4) 0.5930(4) 0.8522(4) 0.0929(18) Uani d . 1 . . O
O4C 0.7883(5) 0.6366(4) 0.7272(4) 0.107(2) Uani d . 1 . . O
O5C 0.7777(5) 0.7027(4) 0.6725(4) 0.104(2) Uani d . 1 . . O
O6C 0.9198(8) 0.6454(5) 0.6057(5) 0.173(4) Uani d . 1 . . O
O7C 0.8710(5) 0.8028(5) 0.6014(4) 0.116(2) Uani d . 1 . . O
O8C 0.9829(5) 0.7823(5) 0.7395(4) 0.111(2) Uani d . 1 . . O
N1A -0.1214(5) 0.0814(3) 0.7693(3) 0.0513(14) Uani d . 1 . . N
N2A 0.0926(4) 0.1088(3) 0.8799(3) 0.0423(12) Uani d . 1 . . N
N3A 0.2190(5) 0.2700(4) 0.8639(3) 0.0560(14) Uani d . 1 . . N
N4A -0.1869(5) -0.0623(3) 0.7931(4) 0.0564(15) Uani d . 1 . . N
H4NA -0.1886 -0.1121 0.8162 0.068 Uiso calc R 1 . . H
N5A 0.3820(6) 0.2568(5) 0.9572(4) 0.0771(18) Uani d . 1 . . N
H5NA 0.4281 0.2349 0.9949 0.093 Uiso calc R 1 . . H
C1A -0.2350(5) 0.0488(5) 0.7184(4) 0.0541(17) Uani d . 1 . . C
C2A -0.3084(7) 0.0891(6) 0.6612(5) 0.078(2) Uani d . 1 . . C
H2AA -0.2830 0.1508 0.6521 0.094 Uiso calc R 1 . . H
C3A -0.4178(7) 0.0354(8) 0.6195(5) 0.095(3) Uani d . 1 . . C
H3AA -0.4689 0.0599 0.5802 0.114 Uiso calc R 1 . . H
C4A -0.4555(8) -0.0574(8) 0.6347(7) 0.108(3) Uani d . 1 . . C
H4AA -0.5314 -0.0918 0.6031 0.129 Uiso calc R 1 . . H
C5A -0.3934(7) -0.1004(7) 0.6897(6) 0.091(3) Uani d . 1 . . C
H5AA -0.4228 -0.1606 0.6997 0.109 Uiso calc R 1 . . H
C6A -0.2779(6) -0.0455(5) 0.7317(5) 0.068(2) Uani d . 1 . . C
C7A -0.0947(6) 0.0131(4) 0.8108(5) 0.0602(19) Uani d . 1 . . C
C8A 0.0225(6) 0.0209(5) 0.8733(4) 0.0583(18) Uani d . 1 . . C
C9A 0.0581(6) -0.0471(5) 0.9200(4) 0.064(2) Uani d . 1 . . C
H9AA 0.0076 -0.1061 0.9156 0.076 Uiso calc R 1 . . H
C10A 0.1707(6) -0.0230(6) 0.9725(5) 0.075(2) Uani d . 1 . . C
H10A 0.1983 -0.0668 1.0044 0.090 Uiso calc R 1 . . H
C11A 0.2445(7) 0.0651(6) 0.9792(4) 0.071(2) Uani d . 1 . . C
H11A 0.3206 0.0816 1.0165 0.085 Uiso calc R 1 . . H
C12A 0.2035(6) 0.1296(4) 0.9292(4) 0.0471(16) Uani d . 1 . . C
C13A 0.2676(6) 0.2222(5) 0.9195(4) 0.0566(18) Uani d . 1 . . C
C14A 0.4102(7) 0.3355(6) 0.9224(5) 0.079(2) Uani d . 1 . . C
C15A 0.5147(7) 0.4009(7) 0.9312(7) 0.113(4) Uani d . 1 . . C
H15A 0.5830 0.4004 0.9731 0.136 Uiso calc R 1 . . H
C16A 0.5158(11) 0.4633(9) 0.8797(9) 0.146(5) Uani d . 1 . . C
H16A 0.5862 0.5007 0.8817 0.175 Uiso calc R 1 . . H
C17A 0.4119(10) 0.4739(7) 0.8221(8) 0.127(4) Uani d . 1 . . C
H17A 0.4138 0.5210 0.7897 0.152 Uiso calc R 1 . . H
C18A 0.3095(7) 0.4147(5) 0.8144(5) 0.073(2) Uani d . 1 . . C
H18A 0.2410 0.4212 0.7767 0.088 Uiso calc R 1 . . H
C19A 0.3071(6) 0.3439(5) 0.8633(5) 0.068(2) Uani d . 1 . . C
N1B -0.0358(4) 0.3125(3) 0.8678(3) 0.0505(14) Uani d . 1 . . N
N2B -0.0077(5) 0.2939(4) 0.7100(3) 0.0573(15) Uani d . 1 . . N
N3B 0.0710(5) 0.1304(4) 0.6732(3) 0.0516(14) Uani d . 1 . . N
N4B -0.1246(4) 0.4396(4) 0.8670(4) 0.0545(14) Uani d . 1 . . N
H4NB -0.1524 0.4868 0.8488 0.065 Uiso calc R 1 . . H
N5B 0.1044(5) 0.1512(4) 0.5472(4) 0.0704(17) Uani d . 1 . . N
H5NB 0.1075 0.1782 0.5048 0.084 Uiso calc R 1 . . H
C1B -0.0676(6) 0.3351(5) 0.9440(4) 0.0578(18) Uani d . 1 . . C
C2B -0.0499(6) 0.2963(5) 1.0179(4) 0.062(2) Uani d . 1 . . C
H2BA -0.0101 0.2451 1.0212 0.074 Uiso calc R 1 . . H
C3B -0.0916(7) 0.3343(6) 1.0844(4) 0.082(3) Uani d . 1 . . C
H3BA -0.0816 0.3076 1.1330 0.098 Uiso calc R 1 . . H
C4B -0.1492(6) 0.4129(5) 1.0818(5) 0.071(2) Uani d . 1 . . C
H4BA -0.1760 0.4368 1.1293 0.085 Uiso calc R 1 . . H
C5B -0.1678(6) 0.4556(5) 1.0139(4) 0.0559(17) Uani d . 1 . . C
H5BA -0.2050 0.5088 1.0136 0.067 Uiso calc R 1 . . H
C6B -0.1273(5) 0.4145(4) 0.9434(4) 0.0485(16) Uani d . 1 . . C
C7B -0.0709(5) 0.3773(4) 0.8251(4) 0.0518(16) Uani d . 1 . . C
C8B -0.0502(6) 0.3744(5) 0.7381(4) 0.0563(18) Uani d . 1 . . C
C9B -0.0705(9) 0.4417(6) 0.6870(5) 0.107(3) Uani d . 1 . . C
H9BA -0.1003 0.4971 0.7055 0.129 Uiso calc R 1 . . H
C10B -0.0450(9) 0.4231(7) 0.6089(5) 0.109(3) Uani d . 1 . . C
H10B -0.0598 0.4663 0.5732 0.131 Uiso calc R 1 . . H
C11B 0.0013(8) 0.3439(5) 0.5805(5) 0.093(3) Uani d . 1 . . C
H11B 0.0207 0.3346 0.5280 0.112 Uiso calc R 1 . . H
C12B 0.0185(6) 0.2775(5) 0.6330(4) 0.062(2) Uani d . 1 . . C
C13B 0.0657(5) 0.1853(4) 0.6163(5) 0.0596(19) Uani d . 1 . . C
C14B 0.1378(5) 0.0647(5) 0.5589(4) 0.0539(17) Uani d . 1 . . C
C15B 0.1843(6) -0.0015(6) 0.5078(5) 0.068(2) Uani d . 1 . . C
H15B 0.2015 0.0097 0.4577 0.082 Uiso calc R 1 . . H
C16B 0.2023(6) -0.0835(6) 0.5366(5) 0.074(2) Uani d . 1 . . C
H16B 0.2324 -0.1309 0.5048 0.089 Uiso calc R 1 . . H
C17B 0.1771(7) -0.0992(6) 0.6125(5) 0.077(2) Uani d . 1 . . C
H17B 0.1888 -0.1578 0.6282 0.093 Uiso calc R 1 . . H
C18B 0.1363(6) -0.0328(5) 0.6644(5) 0.069(2) Uani d . 1 . . C
H18B 0.1225 -0.0437 0.7157 0.083 Uiso calc R 1 . . H
C19B 0.1160(5) 0.0522(5) 0.6375(4) 0.0550(18) Uani d . 1 . . C
N1L 0.5050(9) 0.1175(8) 0.8126(6) 0.187(4) Uani d . 1 . . N
O1L 0.6798(11) 0.1385(12) 0.9214(8) 0.218(6) Uani d PD 0.60 . . O
O2L 0.5235(18) 0.0064(17) 0.8987(10) 0.191(7) Uani d PD 0.40 . . O
C1L 0.6169(10) 0.1659(9) 0.8592(8) 0.197(5) Uani d D 1 . . C
H1LA 0.6486 0.2221 0.8446 0.236 Uiso calc R 1 . . H
C2L 0.4574(12) 0.0302(9) 0.8367(8) 0.196(5) Uani d D 1 . . C
H2LA 0.3818 -0.0064 0.8076 0.235 Uiso calc R 1 . . H
C3L 0.4315(10) 0.1445(10) 0.7432(7) 0.184(5) Uani d . 1 . . C
H3LA 0.3558 0.1390 0.7500 0.276 Uiso calc R 1 . . H
H3LB 0.4265 0.1005 0.6869 0.276 Uiso calc R 1 . . H
H3LC 0.4620 0.2127 0.7451 0.276 Uiso calc R 1 . . H
N1M 0.5239(11) 0.3500(7) 0.5900(9) 0.287(6) Uani d . 1 . . N
O1M 0.6704(12) 0.2871(10) 0.5481(10) 0.297(6) Uani d . 1 . . O
C1M 0.5654(13) 0.2997(9) 0.5263(10) 0.300(6) Uani d . 1 . . C
H1MA 0.5180 0.2746 0.4674 0.360 Uiso calc R 1 . . H
C2M 0.6051(14) 0.3865(15) 0.6803(10) 0.301(7) Uani d . 1 . . C
H2MA 0.6155 0.4581 0.7011 0.452 Uiso calc R 1 . . H
H2MB 0.6782 0.3703 0.6802 0.452 Uiso calc R 1 . . H
H2MC 0.5750 0.3550 0.7191 0.452 Uiso calc R 1 . . H
C3M 0.4127(12) 0.3699(13) 0.5777(12) 0.295(7) Uani d . 1 . . C
H3MA 0.3889 0.3654 0.6289 0.442 Uiso calc R 1 . . H
H3MB 0.3589 0.3216 0.5255 0.442 Uiso calc R 1 . . H
H3MC 0.4144 0.4364 0.5705 0.442 Uiso calc R 1 . . H
N1P 0.3393(10) -0.2542(8) 0.7901(7) 0.254(5) Uani d . 1 . . N
O1P 0.4567(9) -0.1866(8) 0.9377(7) 0.234(5) Uani d . 1 . . O
C1P 0.4376(11) -0.2433(9) 0.8591(9) 0.249(5) Uani d . 1 . . C
H1PA 0.4929 -0.2786 0.8483 0.298 Uiso calc R 1 . . H
C2P 0.2527(13) -0.1995(13) 0.8059(10) 0.262(7) Uani d . 1 . . C
H2PA 0.1786 -0.2455 0.7865 0.393 Uiso calc R 1 . . H
H2PB 0.2491 -0.1499 0.7733 0.393 Uiso calc R 1 . . H
H2PC 0.2728 -0.1669 0.8685 0.393 Uiso calc R 1 . . H
C3P 0.3131(14) -0.3173(11) 0.7004(9) 0.264(6) Uani d . 1 . . C
H3PA 0.2400 -0.3638 0.6841 0.396 Uiso calc R 1 . . H
H3PB 0.3726 -0.3539 0.6975 0.396 Uiso calc R 1 . . H
H3PC 0.3092 -0.2761 0.6600 0.396 Uiso calc R 1 . . H
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_publ_flag
N2A Zn1 N2B 173.6(2) y
N2A Zn1 N1B 108.04(17) y
N2B Zn1 N1B 75.26(19) y
N2A Zn1 N1A 76.52(19) y
N2B Zn1 N1A 109.1(2) y
N1B Zn1 N1A 92.18(18) y
N2A Zn1 N3B 102.29(18) y
N2B Zn1 N3B 74.6(2) y
N1B Zn1 N3B 149.67(18) y
N1A Zn1 N3B 94.68(18) y
N2A Zn1 N3A 74.86(19) y
N2B Zn1 N3A 99.4(2) y
N1B Zn1 N3A 97.14(19) y
N1A Zn1 N3A 151.37(19) y
N3B Zn1 N3A 90.81(19) y
O2C S1C O1C 113.6(4) ?
O2C S1C O3C 115.9(3) ?
O1C S1C O3C 114.6(3) ?
O2C S1C O4C 105.8(4) ?
O1C S1C O4C 104.9(3) ?
O3C S1C O4C 100.0(3) ?
O6C S2C O8C 116.7(5) ?
O6C S2C O7C 113.9(4) ?
O8C S2C O7C 114.7(4) ?
O6C S2C O5C 104.8(4) ?
O8C S2C O5C 104.8(3) ?
O7C S2C O5C 99.1(3) ?
O5C O4C S1C 111.4(4) ?
O4C O5C S2C 109.7(4) ?
C7A N1A C1A 107.5(5) ?
C7A N1A Zn1 110.4(4) ?
C1A N1A Zn1 141.7(4) ?
C12A N2A C8A 119.2(5) ?
C12A N2A Zn1 120.4(4) ?
C8A N2A Zn1 119.6(4) ?
C13A N3A C19A 106.2(6) ?
C13A N3A Zn1 111.9(4) ?
C19A N3A Zn1 141.6(5) ?
C7A N4A C6A 107.8(5) ?
C7A N4A H4NA 126.1 ?
C6A N4A H4NA 126.1 ?
C13A N5A C14A 105.2(6) ?
C13A N5A H5NA 127.4 ?
C14A N5A H5NA 127.4 ?
N1A C1A C2A 132.9(6) ?
N1A C1A C6A 107.6(5) ?
C2A C1A C6A 119.5(6) ?
C3A C2A C1A 117.5(7) ?
C3A C2A H2AA 121.2 ?
C1A C2A H2AA 121.2 ?
C2A C3A C4A 120.6(8) ?
C2A C3A H3AA 119.7 ?
C4A C3A H3AA 119.7 ?
C5A C4A C3A 126.3(9) ?
C5A C4A H4AA 116.9 ?
C3A C4A H4AA 116.9 ?
C4A C5A C6A 113.1(8) ?
C4A C5A H5AA 123.5 ?
C6A C5A H5AA 123.5 ?
N4A C6A C5A 131.8(7) ?
N4A C6A C1A 105.2(6) ?
C5A C6A C1A 122.9(7) ?
N1A C7A N4A 111.7(6) ?
N1A C7A C8A 124.0(5) ?
N4A C7A C8A 124.3(5) ?
N2A C8A C9A 123.4(6) ?
N2A C8A C7A 108.8(5) ?
C9A C8A C7A 127.8(6) ?
C10A C9A C8A 116.6(6) ?
C10A C9A H9AA 121.7 ?
C8A C9A H9AA 121.7 ?
C9A C10A C11A 121.2(6) ?
C9A C10A H10A 119.4 ?
C11A C10A H10A 119.4 ?
C10A C11A C12A 119.3(6) ?
C10A C11A H11A 120.4 ?
C12A C11A H11A 120.4 ?
N2A C12A C11A 120.2(6) ?
N2A C12A C13A 110.7(5) ?
C11A C12A C13A 129.0(6) ?
N3A C13A N5A 114.3(6) ?
N3A C13A C12A 121.9(6) ?
N5A C13A C12A 123.2(6) ?
N5A C14A C15A 134.5(9) ?
N5A C14A C19A 107.3(6) ?
C15A C14A C19A 118.1(8) ?
C16A C15A C14A 120.3(10) ?
C16A C15A H15A 119.8 ?
C14A C15A H15A 119.8 ?
C15A C16A C17A 121.4(11) ?
C15A C16A H16A 119.3 ?
C17A C16A H16A 119.3 ?
C18A C17A C16A 119.5(10) ?
C18A C17A H17A 120.2 ?
C16A C17A H17A 120.2 ?
C17A C18A C19A 120.0(9) ?
C17A C18A H18A 120.0 ?
C19A C18A H18A 120.0 ?
N3A C19A C18A 132.6(7) ?
N3A C19A C14A 107.0(6) ?
C18A C19A C14A 120.3(7) ?
C7B N1B C1B 104.5(5) ?
C7B N1B Zn1 114.9(4) ?
C1B N1B Zn1 140.2(4) ?
C7B N4B C6B 107.9(5) ?
C7B N4B H4NB 126.1 ?
C6B N4B H4NB 126.1 ?
C12B N2B C8B 121.2(5) ?
C12B N2B Zn1 119.6(4) ?
C8B N2B Zn1 119.0(4) ?
C13B N5B C14B 105.5(5) ?
C13B N5B H5NB 127.2 ?
C14B N5B H5NB 127.2 ?
C13B N3B C19B 103.2(5) ?
C13B N3B Zn1 114.6(4) ?
C19B N3B Zn1 141.4(4) ?
N1B C1B C2B 132.2(6) ?
N1B C1B C6B 109.9(5) ?
C2B C1B C6B 117.9(6) ?
C3B C2B C1B 119.0(6) ?
C3B C2B H2BA 120.5 ?
C1B C2B H2BA 120.5 ?
C2B C3B C4B 121.4(7) ?
C2B C3B H3BA 119.3 ?
C4B C3B H3BA 119.3 ?
C5B C4B C3B 123.2(7) ?
C5B C4B H4BA 118.4 ?
C3B C4B H4BA 118.4 ?
C4B C5B C6B 115.6(6) ?
C4B C5B H5BA 122.2 ?
C6B C5B H5BA 122.2 ?
N4B C6B C5B 132.9(5) ?
N4B C6B C1B 104.1(5) ?
C5B C6B C1B 122.8(6) ?
N1B C7B N4B 113.6(6) ?
N1B C7B C8B 119.0(6) ?
N4B C7B C8B 127.3(6) ?
N2B C8B C9B 120.7(6) ?
N2B C8B C7B 111.5(5) ?
C9B C8B C7B 127.8(6) ?
C10B C9B C8B 117.3(8) ?
C10B C9B H9BA 121.4 ?
C8B C9B H9BA 121.4 ?
C9B C10B C11B 123.1(7) ?
C9B C10B H10B 118.5 ?
C11B C10B H10B 118.5 ?
C10B C11B C12B 117.6(6) ?
C10B C11B H11B 121.2 ?
C12B C11B H11B 121.2 ?
N2B C12B C11B 120.1(6) ?
N2B C12B C13B 111.8(5) ?
C11B C12B C13B 128.1(6) ?
N3B C13B N5B 115.5(5) ?
N3B C13B C12B 118.4(6) ?
N5B C13B C12B 126.1(6) ?
N5B C14B C15B 130.4(6) ?
N5B C14B C19B 105.8(5) ?
C15B C14B C19B 123.8(6) ?
C16B C15B C14B 114.9(7) ?
C16B C15B H15B 122.6 ?
C14B C15B H15B 122.6 ?
C15B C16B C17B 122.2(7) ?
C15B C16B H16B 118.9 ?
C17B C16B H16B 118.9 ?
C18B C17B C16B 123.0(7) ?
C18B C17B H17B 118.5 ?
C16B C17B H17B 118.5 ?
C17B C18B C19B 117.0(7) ?
C17B C18B H18B 121.5 ?
C19B C18B H18B 121.5 ?
N3B C19B C18B 130.8(6) ?
N3B C19B C14B 110.1(6) ?
C18B C19B C14B 119.1(6) ?
C3L N1L C1L 125.8(10) ?
C3L N1L C2L 117.0(9) ?
C1L N1L C2L 117.2(8) ?
O1L C1L N1L 123.5(11) ?
O1L C1L H1LA 118.3 ?
N1L C1L H1LA 118.3 ?
O2L C2L N1L 116.7(18) ?
O2L C2L H2LA 121.7 ?
N1L C2L H2LA 121.7 ?
N1L C3L H3LA 109.5 ?
N1L C3L H3LB 109.5 ?
H3LA C3L H3LB 109.5 ?
N1L C3L H3LC 109.5 ?
H3LA C3L H3LC 109.5 ?
H3LB C3L H3LC 109.5 ?
C3M N1M C2M 116.9(10) ?
C3M N1M C1M 127.4(11) ?
C2M N1M C1M 115.7(9) ?
O1M C1M N1M 120.2(11) ?
O1M C1M H1MA 119.9 ?
N1M C1M H1MA 119.9 ?
N1M C2M H2MA 109.5 ?
N1M C2M H2MB 109.5 ?
H2MA C2M H2MB 109.5 ?
N1M C2M H2MC 109.5 ?
H2MA C2M H2MC 109.5 ?
H2MB C2M H2MC 109.5 ?
N1M C3M H3MA 109.5 ?
N1M C3M H3MB 109.5 ?
H3MA C3M H3MB 109.5 ?
N1M C3M H3MC 109.5 ?
H3MA C3M H3MC 109.5 ?
H3MB C3M H3MC 109.5 ?
C2P N1P C3P 115.6(9) ?
C2P N1P C1P 119.1(9) ?
C3P N1P C1P 125.3(10) ?
O1P C1P N1P 123.0(11) ?
O1P C1P H1PA 118.5 ?
N1P C1P H1PA 118.5 ?
N1P C2P H2PA 109.5 ?
N1P C2P H2PB 109.5 ?
H2PA C2P H2PB 109.5 ?
N1P C2P H2PC 109.5 ?
H2PA C2P H2PC 109.5 ?
H2PB C2P H2PC 109.5 ?
N1P C3P H3PA 109.5 ?
N1P C3P H3PB 109.5 ?
H3PA C3P H3PB 109.5 ?
N1P C3P H3PC 109.5 ?
H3PA C3P H3PC 109.5 ?
H3PB C3P H3PC 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2A . 2.127(5) y
Zn1 N2B . 2.134(5) y
Zn1 N1B . 2.170(5) y
Zn1 N1A . 2.193(5) y
Zn1 N3B . 2.199(5) y
Zn1 N3A . 2.219(6) y
S1C O2C . 1.414(5) ?
S1C O1C . 1.420(5) ?
S1C O3C . 1.425(4) ?
S1C O4C . 1.637(5) ?
S2C O6C . 1.407(5) ?
S2C O8C . 1.414(5) ?
S2C O7C . 1.430(5) ?
S2C O5C . 1.656(5) ?
O4C O5C . 1.412(6) ?
N1A C7A . 1.317(7) ?
N1A C1A . 1.366(7) ?
N2A C12A . 1.333(7) ?
N2A C8A . 1.355(7) ?
N3A C13A . 1.310(7) ?
N3A C19A . 1.384(7) ?
N4A C7A . 1.346(7) ?
N4A C6A . 1.374(7) ?
N4A H4NA . 0.8600 ?
N5A C13A . 1.339(7) ?
N5A C14A . 1.382(8) ?
N5A H5NA . 0.8600 ?
C1A C2A . 1.388(8) ?
C1A C6A . 1.429(8) ?
C2A C3A . 1.347(9) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.409(10) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.322(10) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.411(9) ?
C5A H5AA . 0.9300 ?
C7A C8A . 1.495(8) ?
C8A C9A . 1.392(7) ?
C9A C10A . 1.362(8) ?
C9A H9AA . 0.9300 ?
C10A C11A . 1.381(8) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.402(7) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.473(8) ?
C14A C15A . 1.414(9) ?
C14A C19A . 1.410(9) ?
C15A C16A . 1.335(11) ?
C15A H15A . 0.9300 ?
C16A C17A . 1.417(11) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.357(10) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.399(8) ?
C18A H18A . 0.9300 ?
N1B C7B . 1.313(7) ?
N1B C1B . 1.378(7) ?
N4B H4NB . 0.8600 ?
N2B C12B . 1.349(7) ?
N2B C8B . 1.350(7) ?
N3B C13B . 1.319(7) ?
N3B C19B . 1.382(7) ?
N4B C7B . 1.344(7) ?
N4B C6B . 1.366(7) ?
N5B C13B . 1.349(7) ?
N5B C14B . 1.371(7) ?
N5B H5NB . 0.8600 ?
C1B C2B . 1.399(7) ?
C1B C6B . 1.421(8) ?
C2B C3B . 1.352(8) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.396(9) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.349(8) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.406(8) ?
C5B H5BA . 0.9300 ?
C7B C8B . 1.490(8) ?
C8B C9B . 1.392(8) ?
C9B C10B . 1.362(9) ?
C9B H9BA . 0.9300 ?
C10B C11B . 1.367(9) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.393(8) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.494(8) ?
C14B C15B . 1.393(8) ?
C14B C19B . 1.409(7) ?
C15B C16B . 1.357(8) ?
C15B H15B . 0.9300 ?
C16B C17B . 1.399(9) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.355(8) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.388(8) ?
C18B H18B . 0.9300 ?
N1L C3L . 1.404(18) ?
N1L C1L . 1.364(19) ?
N1L C2L . 1.449(19) ?
O1L C1L . 1.267(18) ?
O2L C2L . 1.254(19) ?
C1L H1LA . 0.9300 ?
C2L H2LA . 0.9300 ?
C3L H3LA . 0.9600 ?
C3L H3LB . 0.9600 ?
C3L H3LC . 0.9600 ?
N1M C3M . 1.408(19) ?
N1M C2M . 1.460(18) ?
N1M C1M . 1.373(18) ?
O1M C1M . 1.294(18) ?
C1M H1MA . 0.9300 ?
C2M H2MA . 0.9600 ?
C2M H2MB . 0.9600 ?
C2M H2MC . 0.9600 ?
C3M H3MA . 0.9600 ?
C3M H3MB . 0.9600 ?
C3M H3MC . 0.9600 ?
N1P C2P . 1.446(19) ?
N1P C3P . 1.444(19) ?
N1P C1P . 1.370(17) ?
O1P C1P . 1.280(18) ?
C1P H1PA . 0.9300 ?
C2P H2PA . 0.9600 ?
C2P H2PB . 0.9600 ?
C2P H2PC . 0.9600 ?
C3P H3PA . 0.9600 ?
C3P H3PB . 0.9600 ?
C3P H3PC . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4A H4NA O1C 1_445 0.86 1.96 2.817(6) 176
N5A H5NA O1P 2_657 0.86 1.86 2.706(12) 170
N4B H4NB O3C 1_455 0.86 1.99 2.794(7) 154
N5B H5NB O7C 2_666 0.86 1.88 2.703(7) 161
C10A H10A O1L 2_657 0.93 2.17 3.063(15) 160
C16A H16A O3C . 0.93 2.50 3.414(12) 168
C10B H10B O6C 1_455 0.93 2.51 3.213(10) 133
C11B H11B O6C 2_666 0.93 2.52 3.430(10) 166
C1P H1PA O2C 1_545 0.93 2.35 3.213(15) 154
