#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/41/2204147.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_2204147
loop_
_publ_author_name
'Gao, Shan'
'Huo, Li-Hua'
'Gu, Chang-Sheng'
'Zhao, Jing-Gui'
'Ng, Seik Weng'
_publ_section_title
;Tetrahedral and octahedral coordination for zinc in polymeric
 tris(μ₃-4-carboxyphenoxyacetato)di-μ₃-hydroxo-bis(μ₂-4,4'-bipyridine)tetrazinc(IV)
 dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1331
_journal_page_last               m1333
_journal_paper_doi               10.1107/S1600536804020859
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Zn4 (C9 H6 O5)3 (O H)2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         '2C10 H8 N2, 3C9 H6 O5, 2OH, Zn4, 2H2 O'
_chemical_formula_sum            'C47 H40 N4 O19 Zn4'
_chemical_formula_weight         1226.31
_chemical_name_systematic
;
polymeric tris(μ₃-4-carboxyphenoxyacetato)di-μ₃-hydroxo-bis(μ₂-4,4'-
pyridine)tetrazinc(IV) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                112.43(3)
_cell_angle_beta                 104.07(3)
_cell_angle_gamma                100.10(3)
_cell_formula_units_Z            1
_cell_length_a                   10.679(4)
_cell_length_b                   10.913(4)
_cell_length_c                   12.140(4)
_cell_measurement_reflns_used    12424
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1210.5(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.019
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0515P)²+3.5764P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                4737
_reflns_number_total             5503
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6423.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1210.4(8)
_cod_database_code               2204147
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 0.48181(4) 0.42010(5) 0.85313(4) 0.02280(10) Uani d . 1 . . Zn
Zn2 0.76061(4) 0.42965(5) 1.01609(4) 0.02480(10) Uani d . 1 . . Zn
O1 0.5643(3) 0.2776(3) 0.7418(3) 0.0371(7) Uani d . 1 . . O
O2 0.7537(3) 0.2723(4) 0.8656(3) 0.0401(8) Uani d . 1 . . O
O3 0.8481(3) 0.0142(3) 0.3466(3) 0.0406(8) Uani d . 1 . . O
O4 0.5605(4) -0.1598(3) 0.0645(3) 0.0424(8) Uani d . 1 . . O
O5 0.6712(3) -0.2460(3) 0.1837(3) 0.0325(6) Uani d . 1 . . O
O6 0.6465(3) 0.5822(3) 0.8749(3) 0.0341(7) Uani d . 1 . . O
O7 0.8424(3) 0.5964(3) 1.0053(3) 0.0368(7) Uani d . 1 . . O
O8 1.0430(10) 1.1590(10) 0.9870(10) 0.039(3) Uani d P 0.50 A -1 O
O9 0.5858(2) 0.4284(3) 1.0310(2) 0.0212(5) Uani d . 1 . . O
O1w 0.5040(10) -0.1010(10) -0.1443(9) 0.187(4) Uani d U 1 . . O
N1 0.3629(3) 0.4199(3) 0.6833(3) 0.0298(7) Uani d D 1 . . N
N2 -0.1038(3) 0.4260(3) 0.1627(3) 0.0276(7) Uani d D 1 . . N
C1 0.3640(10) 0.5380(9) 0.6750(10) 0.032(2) Uani d PDU 0.50 B 1 C
C2 0.2780(8) 0.5430(10) 0.5718(8) 0.039(2) Uani d PDU 0.50 B 1 C
C3 0.1849(4) 0.4209(4) 0.4727(4) 0.0325(9) Uani d DU 1 . . C
C4 0.1890(10) 0.2990(10) 0.4833(12) 0.046(3) Uani d PDU 0.50 B 1 C
C5 0.2766(8) 0.3010(10) 0.5888(9) 0.053(3) Uani d PDU 0.50 B 1 C
C6 0.0262(7) 0.5006(8) 0.2060(10) 0.036(2) Uani d PDU 0.50 B 1 C
C7 0.1250(10) 0.5023(9) 0.3060(10) 0.041(2) Uani d PDU 0.50 B 1 C
C8 0.0864(4) 0.4219(4) 0.3640(4) 0.0303(9) Uani d DU 1 B . C
C9 -0.0480(10) 0.3450(10) 0.3190(10) 0.044(3) Uani d PDU 0.50 B 1 C
C10 -0.1400(10) 0.3491(9) 0.2190(10) 0.044(2) Uani d PDU 0.50 B 1 C
C1' 0.3930(10) 0.5177(8) 0.6458(9) 0.032(2) Uani d PDU 0.50 B 2 C
C2' 0.3082(8) 0.5230(10) 0.5421(8) 0.039(2) Uani d PDU 0.50 B 2 C
C4' 0.1500(10) 0.3180(10) 0.5100(10) 0.046(3) Uani d PDU 0.50 B 2 C
C5' 0.2422(7) 0.3230(10) 0.6150(10) 0.053(3) Uani d PDU 0.50 B 2 C
C6' 0.0085(7) 0.5320(10) 0.2340(9) 0.036(2) Uani d PDU 0.50 B 2 C
C7' 0.1040(10) 0.5320(10) 0.3340(10) 0.041(2) Uani d PDU 0.50 B 2 C
C9' -0.0300(10) 0.3120(10) 0.2880(10) 0.044(3) Uani d PDU 0.50 B 2 C
C10' -0.1220(10) 0.3180(10) 0.1890(10) 0.044(2) Uani d PDU 0.50 B 2 C
C11 0.6698(4) 0.2431(4) 0.7582(4) 0.0283(8) Uani d U 1 . . C
C12 0.7053(3) 0.1649(3) 0.6448(2) 0.0283(8) Uani d GU 1 . . C
C13 0.8298(3) 0.1389(3) 0.6621(2) 0.0380(10) Uani d GU 1 . . C
C14 0.8727(2) 0.0849(3) 0.5591(2) 0.0400(10) Uani d GU 1 . . C
C15 0.7911(3) 0.0569(3) 0.4388(2) 0.0314(9) Uani d GU 1 . . C
C16 0.6667(2) 0.0829(3) 0.4215(2) 0.0339(9) Uani d GU 1 . . C
C17 0.6238(2) 0.1369(3) 0.5245(2) 0.0324(9) Uani d GU 1 . . C
C18 0.7701(5) -0.0153(5) 0.2212(4) 0.0370(10) Uani d U 1 . . C
C19 0.6563(4) -0.1527(4) 0.1513(4) 0.0277(8) Uani d U 1 . . C
C20 0.7688(4) 0.6399(4) 0.9396(4) 0.0257(8) Uani d U 1 . . C
C21 0.8470(10) 0.7737(9) 0.9462(10) 0.024(4) Uani d PGU 0.50 A -1 C
C22 0.9840(10) 0.8310(10) 1.0150(12) 0.030(4) Uani d PGU 0.50 A -1 C
C23 1.0533(6) 0.9600(10) 1.0290(10) 0.029(3) Uani d PGU 0.50 A -1 C
C24 0.9847(6) 1.0309(9) 0.9748(13) 0.030(3) Uani d PGU 0.50 A -1 C
C25 0.7780(6) 0.8448(7) 0.8916(7) 0.034(2) Uani d PGU 0.50 A -1 C
C26 0.8470(7) 0.9734(7) 0.9059(8) 0.039(2) Uani d PGU 0.50 A -1 C
C27 1.181(2) 1.2280(10) 1.069(2) 0.028(3) Uani d PU 0.50 . -1 C
H9o 0.5458 0.3401 1.0305 0.025 Uiso calc R 1 . . H
H1w1 0.5236 -0.1155 -0.0763 0.224 Uiso d . 1 . . H
H1w2 0.4877 -0.0202 -0.1165 0.224 Uiso d . 1 . . H
H1 0.4249 0.6205 0.7411 0.039 Uiso calc PR 0.50 B 1 H
H2 0.2826 0.6270 0.5688 0.047 Uiso calc PR 0.50 B 1 H
H4 0.1305 0.2150 0.4179 0.056 Uiso calc PR 0.50 B 1 H
H5 0.2756 0.2174 0.5938 0.063 Uiso calc PR 0.50 B 1 H
H6 0.0522 0.5546 0.1676 0.043 Uiso calc PR 0.50 B 1 H
H7 0.2140 0.5560 0.3332 0.049 Uiso calc PR 0.50 B 1 H
H9 -0.0771 0.2901 0.3562 0.053 Uiso calc PR 0.50 B 1 H
H10 -0.2298 0.2964 0.1903 0.053 Uiso calc PR 0.50 B 1 H
H1' 0.4764 0.5864 0.6915 0.039 Uiso calc PR 0.50 B 2 H
H2' 0.3337 0.5933 0.5197 0.047 Uiso calc PR 0.50 B 2 H
H4' 0.0670 0.2488 0.4661 0.056 Uiso calc PR 0.50 B 2 H
H5' 0.2189 0.2539 0.6401 0.063 Uiso calc PR 0.50 B 2 H
H6' 0.0230 0.6076 0.2163 0.043 Uiso calc PR 0.50 B 2 H
H7' 0.1823 0.6068 0.3809 0.049 Uiso calc PR 0.50 B 2 H
H9' -0.0461 0.2338 0.3026 0.053 Uiso calc PR 0.50 B 2 H
H10' -0.1996 0.2428 0.1393 0.053 Uiso calc PR 0.50 B 2 H
H13 0.8843 0.1577 0.7426 0.045 Uiso calc R 1 . . H
H14 0.9559 0.0676 0.5707 0.048 Uiso calc R 1 . . H
H16 0.6121 0.0641 0.3410 0.041 Uiso calc R 1 . . H
H17 0.5405 0.1542 0.5130 0.039 Uiso calc R 1 . . H
H18a 0.8301 -0.0168 0.1725 0.044 Uiso calc R 1 . . H
H18b 0.7311 0.0595 0.2252 0.044 Uiso calc R 1 . . H
H22 1.0303 0.7838 1.0515 0.037 Uiso calc PR 0.50 A -1 H
H23 1.1454 0.9984 1.0754 0.035 Uiso calc PR 0.50 A -1 H
H26 0.8011 1.0209 0.8694 0.047 Uiso calc PR 0.50 A -1 H
H25 0.6859 0.8062 0.8455 0.040 Uiso calc PR 0.50 A -1 H
H27a 1.2361 1.1683 1.0439 0.033 Uiso calc PR 0.50 . -1 H
H27b 1.1872 1.2488 1.1551 0.033 Uiso calc PR 0.50 . -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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O5 . 2_656 86.40(10) yes
O1 Zn1 O6 . . 87.00(10) yes
O1 Zn1 O9 . . 97.20(10) yes
O1 Zn1 O9 . 2_667 175.80(10) yes
O1 Zn1 N1 . . 88.40(10) yes
O5 Zn1 O6 2_656 . 173.30(10) yes
O5 Zn1 O9 2_656 . 90.00(10) yes
O5 Zn1 O9 2_656 2_667 97.60(10) yes
O5 Zn1 N1 2_656 . 88.40(10) yes
O6 Zn1 O9 . . 91.90(10) yes
O6 Zn1 O9 . 2_667 89.10(10) yes
O9 Zn1 O9 . 2_667 81.50(10) yes
O9 Zn1 N1 . . 174.10(10) yes
O9 Zn1 N1 2_667 . 93.10(10) yes
N1 Zn1 O6 . . 90.40(10) yes
O2 Zn2 O7 . . 106.9(2) yes
O2 Zn2 O9 . . 112.90(10) yes
O2 Zn2 N2 . 1_656 105.30(10) yes
O7 Zn2 O9 . . 110.50(10) yes
O7 Zn2 N2 . 1_656 105.80(10) yes
O9 Zn2 N2 . 1_656 114.90(10) yes
C11 O1 Zn1 . . 137.0(3) no
C11 O2 Zn2 . . 119.6(3) no
C15 O3 C18 . . 117.7(3) no
C19 O5 Zn1 . 2_656 126.3(3) no
C20 O6 Zn1 . . 138.5(3) no
C20 O7 Zn2 . . 118.9(3) no
C24 O8 C27 . . 117.3(9) no
Zn1 O9 Zn1 2_667 . 98.50(10) no
Zn1 O9 Zn2 . . 100.00(10) no
Zn1 O9 Zn2 2_667 . 132.02(14) no
C1 N1 C5 . . 119.3(8) no
C1' N1 C5 . . 112.8(8) no
C1 N1 C5' . . 112.0(8) no
C1' N1 C5' . . 116.4(8) no
C1 N1 Zn1 . . 120.9(5) no
C1' N1 Zn1 . . 124.7(5) no
C5 N1 Zn1 . . 119.4(6) no
C5' N1 Zn1 . . 118.6(6) no
C6' N2 C10' . . 118.0(9) no
C6' N2 C10 . . 114.2(9) no
C10' N2 C6 . . 112.7(8) no
C10 N2 C6 . . 117.4(9) no
C6' N2 Zn2 . 1_454 120.2(6) no
C10' N2 Zn2 . 1_454 121.8(6) no
C10 N2 Zn2 . 1_454 121.6(6) no
C6 N2 Zn2 . 1_454 121.0(7) no
N1 C1 C2 . . 122.0(10) no
C3 C2 C1 . . 120.0(10) no
C4 C3 C2 . . 115.9(8) no
C2' C3 C4' . . 118.9(8) no
C2' C3 C8 . . 122.2(6) no
C4 C3 C8 . . 122.1(6) no
C2 C3 C8 . . 121.9(6) no
C4' C3 C8 . . 118.8(6) no
C3 C4 C5 . . 122.0(10) no
N1 C5 C4 . . 121.0(10) no
N2 C6 C7 . . 124.0(10) no
C6 C7 C8 . . 118.0(10) no
C7' C8 C9' . . 116.5(9) no
C7 C8 C9 . . 117.8(9) no
C7' C8 C3 . . 122.3(7) no
C9' C8 C3 . . 121.2(7) no
C7 C8 C3 . . 121.3(7) no
C9 C8 C3 . . 120.9(7) no
C10 C9 C8 . . 120.0(10) no
N2 C10 C9 . . 122.0(10) no
N1 C1' C2' . . 124.0(10) no
C3 C2' C1' . . 119.0(10) no
C3 C4' C5' . . 118.0(10) no
N1 C5' C4' . . 125.0(10) no
N2 C6' C7' . . 122.0(10) no
C8 C7' C6' . . 121.0(10) no
C10' C9' C8 . . 120.0(10) no
N2 C10' C9' . . 123.0(10) no
O1 C11 O2 . . 125.0(4) no
O1 C11 C12 . . 118.7(3) no
O2 C11 C12 . . 116.2(3) no
C13 C12 C17 . . 120.0 no
C13 C12 C11 . . 119.4(2) no
C17 C12 C11 . . 119.9(2) no
C14 C13 C12 . . 120.0 no
C13 C14 C15 . . 120.0 no
O3 C15 C16 . . 125.0(2) no
O3 C15 C14 . . 114.8(2) no
C16 C15 C14 . . 120.0 no
C17 C16 C15 . . 120.0 no
C16 C17 C12 . . 120.0 no
O3 C18 C19 . . 114.5(4) no
O4 C19 O5 . . 127.3(4) no
O4 C19 C18 . . 115.5(4) no
O5 C19 C18 . . 117.2(4) no
O6 C20 O7 . . 125.8(4) no
O6 C20 C27 . 2_777 110.9(8) no
O7 C20 C27 . 2_777 123.2(8) no
O6 C20 C21 . . 122.1(5) no
O7 C20 C21 . . 112.0(5) no
C22 C21 C25 . . 120.0 no
C22 C21 C20 . . 120.2(6) no
C25 C21 C20 . . 119.6(6) no
C23 C22 C21 . . 120.0 no
C22 C23 C24 . . 120.0 no
O8 C24 C26 . . 115.8(8) no
O8 C24 C23 . . 124.2(8) no
C26 C24 C23 . . 120.0 no
C24 C26 C25 . . 120.0 no
C26 C25 C21 . . 120.0 no
O8 C27 C20 . 2_777 110.0(10) no
Zn2 O9 H9o . . 107.8 no
Zn1 O9 H9o 2_667 . 107.8 no
Zn1 O9 H9o . . 107.8 no
H1w1 O1w H1w2 . . 103.0 no
N1 C1 H1 . . 118.8 no
C2 C1 H1 . . 118.8 no
C3 C2 H2 . . 119.9 no
C1 C2 H2 . . 119.9 no
C3 C4 H4 . . 119.2 no
C5 C4 H4 . . 119.2 no
N1 C5 H5 . . 119.7 no
C4 C5 H5 . . 119.7 no
N2 C6 H6 . . 118.0 no
C7 C6 H6 . . 118.0 no
C6 C7 H7 . . 120.9 no
C8 C7 H7 . . 120.9 no
C10 C9 H9 . . 119.8 no
C8 C9 H9 . . 119.8 no
N2 C10 H10 . . 118.9 no
C9 C10 H10 . . 118.9 no
N1 C1' H1' . . 118.2 no
C2' C1' H1' . . 118.2 no
C3 C2' H2' . . 120.5 no
C1' C2' H2' . . 120.5 no
C3 C4' H4' . . 121.2 no
C5' C4' H4' . . 121.2 no
N1 C5' H5' . . 117.7 no
C4' C5' H5' . . 117.7 no
N2 C6' H6' . . 119.1 no
C7' C6' H6' . . 119.1 no
C8 C7' H7' . . 119.5 no
C6' C7' H7' . . 119.5 no
C10' C9' H9' . . 120.1 no
C8 C9' H9' . . 120.1 no
N2 C10' H10' . . 118.5 no
C9' C10' H10' . . 118.5 no
C14 C13 H13 . . 120.0 no
C12 C13 H13 . . 120.0 no
C13 C14 H14 . . 120.0 no
C15 C14 H14 . . 120.0 no
C17 C16 H16 . . 120.0 no
C15 C16 H16 . . 120.0 no
C16 C17 H17 . . 120.0 no
C12 C17 H17 . . 120.0 no
O3 C18 H18a . . 108.6 no
C19 C18 H18a . . 108.6 no
O3 C18 H18b . . 108.6 no
C19 C18 H18b . . 108.6 no
H18a C18 H18b . . 107.6 no
C23 C22 H22 . . 120.0 no
C21 C22 H22 . . 120.0 no
C22 C23 H23 . . 120.0 no
C24 C23 H23 . . 120.0 no
C24 C26 H26 . . 120.0 no
C25 C26 H26 . . 120.0 no
C26 C25 H25 . . 120.0 no
C21 C25 H25 . . 120.0 no
O8 C27 H27a . . 109.7 no
C20 C27 H27a 2_777 . 109.7 no
O8 C27 H27b . . 109.7 no
C20 C27 H27b 2_777 . 109.7 no
H27a C27 H27b . . 108.2 no
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 O1 . 2.116(3) yes
Zn1 O5 2_656 2.094(3) yes
Zn1 O6 . 2.149(3) yes
Zn1 O9 . 2.134(3) yes
Zn1 O9 2_667 2.091(3) yes
Zn1 N1 . 2.141(3) yes
Zn1 Zn2 . 3.1080(10) no
Zn2 O2 . 1.946(3) yes
Zn2 O7 . 1.941(3) yes
Zn2 O9 . 1.917(3) yes
Zn2 N2 1_656 2.022(3) yes
O1 C11 . 1.243(5) no
O2 C11 . 1.273(5) no
O3 C15 . 1.368(4) no
O3 C18 . 1.424(6) no
O4 C19 . 1.244(5) no
O5 C19 . 1.245(5) no
O6 C20 . 1.246(5) no
O7 C20 . 1.263(5) no
O8 C24 . 1.365(8) no
O8 C27 . 1.432(17) no
N1 C1 . 1.328(7) no
N1 C1' . 1.333(7) no
N1 C5 . 1.337(7) no
N1 C5' . 1.342(7) no
N2 C6' . 1.328(7) no
N2 C10' . 1.334(7) no
N2 C10 . 1.333(7) no
N2 C6 . 1.337(7) no
C1 C2 . 1.388(8) no
C2 C3 . 1.391(8) no
C3 C2' . 1.382(8) no
C3 C4 . 1.386(8) no
C3 C4' . 1.387(8) no
C3 C8 . 1.479(5) no
C4 C5 . 1.388(9) no
C6 C7 . 1.389(9) no
C7 C8 . 1.385(8) no
C8 C7' . 1.378(8) no
C8 C9' . 1.383(9) no
C8 C9 . 1.380(10) no
C9 C10 . 1.383(9) no
C1' C2' . 1.388(8) no
C4' C5' . 1.389(9) no
C6' C7' . 1.382(9) no
C9' C10' . 1.381(9) no
C11 C12 . 1.497(4) no
C12 C13 . 1.39 no
C12 C17 . 1.39 no
C13 C14 . 1.39 no
C14 C15 . 1.39 no
C15 C16 . 1.39 no
C16 C17 . 1.39 no
C18 C19 . 1.528(6) no
C20 C27 2_777 1.490(10) no
C20 C21 . 1.510(9) no
C21 C22 . 1.39 no
C21 C25 . 1.39 no
C22 C23 . 1.39 no
C23 C24 . 1.39 no
C24 C26 . 1.39 no
C26 C25 . 1.39 no
C27 C20 2_777 1.490(10) no
O9 H9o . 0.98 no
O1w H1w1 . 0.88 no
O1w H1w2 . 0.88 no
C1 H1 . 0.93 no
C2 H2 . 0.93 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C1' H1' . 0.93 no
C2' H2' . 0.93 no
C4' H4' . 0.93 no
C5' H5' . 0.93 no
C6' H6' . 0.93 no
C7' H7' . 0.93 no
C9' H9' . 0.93 no
C10' H10' . 0.93 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
C16 H16 . 0.93 no
C17 H17 . 0.93 no
C18 H18a . 0.97 no
C18 H18b . 0.97 no
C22 H22 . 0.93 no
C23 H23 . 0.93 no
C26 H26 . 0.93 no
C25 H25 . 0.93 no
C27 H27a . 0.97 no
C27 H27b . 0.97 no
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
_geom_hbond_publ_flag
O9 H9o O4 2_656 0.98 1.83 2.701(4) 147 yes
O1w H1w1 O4 . 0.88 1.92 2.798(9) 176 yes
O1w H1w2 O4 2_655 0.88 2.02 2.902(9) 176 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Zn1 O1 C11 2_656 . -116.3(5) no
O9 Zn1 O1 C11 . . -26.8(5) no
N1 Zn1 O1 C11 . . 155.3(5) no
O6 Zn1 O1 C11 . . 64.8(5) no
O9 Zn2 O2 C11 . . 49.7(4) no
O7 Zn2 O2 C11 . . -72.0(4) no
N2 Zn2 O2 C11 1_656 . 175.8(3) no
O9 Zn1 O6 C20 2_667 . 99.0(4) no
O1 Zn1 O6 C20 . . -79.5(4) no
O9 Zn1 O6 C20 . . 17.5(4) no
N1 Zn1 O6 C20 . . -167.9(4) no
O9 Zn2 O7 C20 . . -40.4(3) no
O2 Zn2 O7 C20 . . 82.8(3) no
N2 Zn2 O7 C20 1_656 . -165.3(3) no
O7 Zn2 O9 Zn1 . 2_667 -47.5(2) no
O2 Zn2 O9 Zn1 . 2_667 -167.1(2) no
N2 Zn2 O9 Zn1 1_656 2_667 72.1(2) no
O7 Zn2 O9 Zn1 . . 63.8(2) no
O2 Zn2 O9 Zn1 . . -55.8(2) no
N2 Zn2 O9 Zn1 1_656 . -176.60(10) no
O9 Zn1 O9 Zn2 2_667 . -135.6(2) no
O5 Zn1 O9 Zn2 2_656 . 126.80(10) no
O1 Zn1 O9 Zn2 . . 40.50(10) no
O6 Zn1 O9 Zn2 . . -46.80(10) no
O9 Zn1 O9 Zn1 2_667 2_667 0.0 no
O5 Zn1 O9 Zn1 2_656 2_667 -97.70(10) no
O1 Zn1 O9 Zn1 . 2_667 176.00(10) no
O6 Zn1 O9 Zn1 . 2_667 88.80(10) no
O9 Zn1 N1 C1 2_667 . 48.7(4) no
O5 Zn1 N1 C1 2_656 . 146.2(4) no
O1 Zn1 N1 C1 . . -127.4(4) no
O6 Zn1 N1 C1 . . -40.4(4) no
O9 Zn1 N1 C1' 2_667 . 76.4(4) no
O5 Zn1 N1 C1' 2_656 . 173.9(4) no
O1 Zn1 N1 C1' . . -99.7(4) no
O6 Zn1 N1 C1' . . -12.7(4) no
O9 Zn1 N1 C5 2_667 . -124.9(4) no
O5 Zn1 N1 C5 2_656 . -27.4(4) no
O1 Zn1 N1 C5 . . 59.0(4) no
O6 Zn1 N1 C5 . . 146.0(4) no
O9 Zn1 N1 C5' 2_667 . -96.7(4) no
O5 Zn1 N1 C5' 2_656 . 0.8(4) no
O1 Zn1 N1 C5' . . 87.2(4) no
O6 Zn1 N1 C5' . . 174.2(4) no
C1' N1 C1 C2 . . 80(2) no
C5 N1 C1 C2 . . 0.4(3) no
C5' N1 C1 C2 . . -25.7(6) no
Zn1 N1 C1 C2 . . -173.2(3) no
N1 C1 C2 C3 . . 0.9(3) no
C1 C2 C3 C4 . . -2.2(6) no
C1 C2 C3 C8 . . 176.7(4) no
C2 C3 C4 C5 . . 2.3(8) no
C8 C3 C4 C5 . . -176.6(5) no
C1 N1 C5 C4 . . -0.3(7) no
Zn1 N1 C5 C4 . . 173.4(5) no
C3 C4 C5 N1 . . -1.1(9) no
C10 N2 C6 C7 . . 0.0(3) no
Zn2 N2 C6 C7 1_454 . -179.6(3) no
N2 C6 C7 C8 . . 0.1(3) no
C6 C7 C8 C9 . . -0.2(6) no
C6 C7 C8 C3 . . -178.5(4) no
C4 C3 C8 C7' . . -161.5(6) no
C2 C3 C8 C7' . . 19.7(7) no
C4' C3 C8 C7' . . 169.5(6) no
C2' C3 C8 C9' . . 173.1(6) no
C4' C3 C8 C9' . . -10.1(8) no
C4 C3 C8 C7 . . -137.4(6) no
C2 C3 C8 C7 . . 43.7(7) no
C4 C3 C8 C9 . . 44.3(8) no
C2 C3 C8 C9 . . -134.5(6) no
C7 C8 C9 C10 . . 0.2(8) no
C3 C8 C9 C10 . . 178.6(5) no
C6 N2 C10 C9 . . 0.0(7) no
Zn2 N2 C10 C9 1_454 . 179.6(5) no
C8 C9 C10 N2 . . -0.1(9) no
C5' N1 C1' C2' . . -0.2(3) no
Zn1 N1 C1' C2' . . -173.4(3) no
C4' C3 C2' C1' . . 0.8(6) no
C8 C3 C2' C1' . . 177.7(4) no
N1 C1' C2' C3 . . -0.3(3) no
C2' C3 C4' C5' . . -0.8(8) no
C1' N1 C5' C4' . . 0.2(7) no
Zn1 N1 C5' C4' . . 173.8(5) no
C3 C4' C5' N1 . . 0.2(9) no
C10' N2 C6' C7' . . -0.5(3) no
Zn2 N2 C6' C7' 1_454 . -178.9(3) no
C9' C8 C7' C6' . . 1.8(6) no
C3 C8 C7' C6' . . -177.9(4) no
N2 C6' C7' C8 . . -0.7(3) no
C7' C8 C9' C10' . . -1.6(8) no
C3 C8 C9' C10' . . 178.0(5) no
C6' N2 C10' C9' . . 0.7(7) no
Zn2 N2 C10' C9' 1_454 . 179.1(5) no
C8 C9' C10' N2 . . 0.4(9) no
Zn1 O1 C11 O2 . . 15.2(7) no
Zn1 O1 C11 C12 . . -162.8(3) no
Zn2 O2 C11 O1 . . -22.5(6) no
Zn2 O2 C11 C12 . . 155.5(3) no
O1 C11 C12 C13 . . 172.9(3) no
O2 C11 C12 C13 . . -5.2(5) no
O1 C11 C12 C17 . . 2.4(5) no
O2 C11 C12 C17 . . -175.8(3) no
C11 C12 C13 C14 . . -170.5(3) no
C18 O3 C15 C16 . . -4.6(5) no
C18 O3 C15 C14 . . -179.6(3) no
C13 C14 C15 O3 . . 175.2(3) no
O3 C15 C16 C17 . . -174.7(3) no
C11 C12 C17 C16 . . 170.5(3) no
C15 O3 C18 C19 . . -75.3(5) no
Zn1 O5 C19 O4 2_656 . -21.3(6) no
Zn1 O5 C19 C18 2_656 . 161.4(3) no
O3 C18 C19 O4 . . 155.8(4) no
O3 C18 C19 O5 . . -26.6(6) no
Zn1 O6 C20 O7 . . 13.4(7) no
Zn1 O6 C20 C27 . 2_777 -165.8(7) no
Zn1 O6 C20 C21 . . -167.1(6) no
Zn2 O7 C20 O6 . . -3.1(6) no
Zn2 O7 C20 C27 . 2_777 176.0(8) no
Zn2 O7 C20 C21 . . 177.4(5) no
O6 C20 C21 C22 . . -177.2(5) no
O7 C20 C21 C22 . . 2.4(8) no
C27 C20 C21 C22 2_777 . 176(5) no
O6 C20 C21 C25 . . 8.0(9) no
O7 C20 C21 C25 . . -172.5(5) no
C27 C20 C21 C25 2_777 . 1(5) no
C20 C21 C22 C23 . . -174.8(9) no
C27 O8 C24 C26 . . 173.0(10) no
C27 O8 C24 C23 . . -5.0(10) no
C22 C23 C24 O8 . . 178.0(10) no
O8 C24 C26 C25 . . -178.0(10) no
C20 C21 C25 C26 . . 174.9(9) no
C24 O8 C27 C20 . 2_777 175.0(10) no
