#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104053.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_4104053
loop_
_publ_author_name
'Elinor C. Spencer'
'Ross J. Angel'
'Nancy L. Ross'
'Brian E. Hanson'
'Judith A. K. Howard'
_publ_section_title
;
 Pressure-Induced Cooperative Bond Rearrangement in a Zinc Imidazolate
 Framework: A High-Pressure Single-Crystal X-Ray Diffraction Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4022
_journal_page_last               4026
_journal_paper_doi               10.1021/ja808531m
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C12 H12 N8 Zn2'
_chemical_formula_sum            'C12 H12 N8 Zn2'
_chemical_formula_weight         399.04
_chemical_name_common
;
Zinc imidazolate 3D framework
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.7482(3)
_cell_length_b                   22.7482(3)
_cell_length_c                   13.0168(3)
_cell_measurement_pressure       Ambient
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.101
_cell_volume                     6735.9(2)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    'crystal Maker'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXs-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         Ambient
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
κ-geometry diffractometer, Gemini, Oxford Diffraction Ltd., 
;
_diffrn_measurement_device_type  'Oxford Diffraction Atlas CCD'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26566
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.11
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.20 (release 21-03-2008 CrysAlis171 .NET)
(compiled Mar 21 2008,15:12:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.1848
_exptl_crystal_size_mid          0.1337
_exptl_crystal_size_min          0.1062
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                4816
_reflns_number_total             5974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808531m_si_002_6.cif
_cod_data_source_block           PostDAC_ZnIm
_cod_depositor_comments
;
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               4104053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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
C1A C -0.0311(3) 0.3734(3) 0.2608(6) 0.046(2) Uani 1 1 d .
H1A H -0.0198 0.3831 0.3273 0.055 Uiso 1 1 calc R
C1B C 0.2731(4) 0.5043(3) -0.0841(6) 0.052(2) Uani 1 1 d .
H1B H 0.2396 0.5266 -0.0717 0.062 Uiso 1 1 calc R
C2A C -0.0277(4) 0.3484(4) 0.1076(6) 0.071(3) Uani 1 1 d .
H2A H -0.0146 0.3367 0.0431 0.085 Uiso 1 1 calc R
C2B C 0.3617(4) 0.4776(4) -0.0850(8) 0.074(3) Uani 1 1 d .
H2B H 0.4023 0.4762 -0.0759 0.088 Uiso 1 1 calc R
C3A C -0.0817(4) 0.3588(4) 0.1311(6) 0.064(2) Uani 1 1 d .
H3A H -0.1134 0.3555 0.0864 0.076 Uiso 1 1 calc R
C3B C 0.3285(4) 0.4363(4) -0.1305(7) 0.067(2) Uani 1 1 d .
H3B H 0.3426 0.4011 -0.1571 0.081 Uiso 1 1 calc R
C4A C 0.1291(3) 0.4750(4) 0.2438(7) 0.056(2) Uani 1 1 d .
H4A H 0.1123 0.4879 0.1827 0.068 Uiso 1 1 calc R
C4B C 0.1425(4) 0.5268(3) -0.2442(6) 0.056(2) Uani 1 1 d .
H4B H 0.1682 0.5324 -0.2989 0.067 Uiso 1 1 calc R
C5A C 0.1570(4) 0.4198(4) 0.3611(6) 0.062(2) Uani 1 1 d .
H5A H 0.1646 0.3872 0.4020 0.074 Uiso 1 1 calc R
C5B C 0.0767(5) 0.5417(4) -0.1382(8) 0.104(4) Uani 1 1 d .
H5B H 0.0466 0.5585 -0.0999 0.124 Uiso 1 1 calc R
C6A C 0.1725(4) 0.4763(4) 0.3840(7) 0.060(3) Uani 1 1 d .
H6A H 0.1925 0.4880 0.4428 0.072 Uiso 1 1 calc R
C6B C 0.0975(4) 0.4867(4) -0.1247(9) 0.099(4) Uani 1 1 d .
H6B H 0.0840 0.4598 -0.0764 0.119 Uiso 1 1 calc R
C7A C 0.1610(3) 0.3725(4) 0.0095(6) 0.047(2) Uani 1 1 d .
H7A H 0.1779 0.4057 0.0388 0.057 Uiso 1 1 calc R
C7B C -0.1286(3) 0.3611(3) 0.5163(6) 0.0442(19) Uani 1 1 d .
H7B H -0.0886 0.3625 0.5017 0.053 Uiso 1 1 calc R
C8A C 0.1113(5) 0.2952(4) -0.0104(7) 0.086(3) Uani 1 1 d .
H8A H 0.0864 0.2635 0.0015 0.103 Uiso 1 1 calc R
C8B C -0.2075(4) 0.3516(4) 0.5979(6) 0.066(2) Uani 1 1 d .
H8B H -0.2356 0.3440 0.6482 0.080 Uiso 1 1 calc R
C9A C -0.2187(4) 0.3680(4) 0.4995(7) 0.068(3) Uani 1 1 d .
H9A H -0.2557 0.3756 0.4722 0.082 Uiso 1 1 calc R
C9B C 0.1367(4) 0.3065(4) -0.1004(7) 0.073(3) Uani 1 1 d .
H9B H 0.1331 0.2844 -0.1601 0.087 Uiso 1 1 calc R
C10A C 0.0891(4) 0.2614(3) 0.3668(6) 0.048(2) Uani 1 1 d .
H10A H 0.0497 0.2703 0.3773 0.057 Uiso 1 1 calc R
C10B C -0.2536(3) 0.4016(3) 0.1448(6) 0.0426(17) Uani 1 1 d .
H10B H -0.2425 0.4389 0.1229 0.051 Uiso 1 1 calc R
C11A C 0.1716(3) 0.2579(3) 0.3000(7) 0.049(2) Uani 1 1 d .
H11A H 0.2028 0.2626 0.2545 0.058 Uiso 1 1 calc R
C11B C -0.2991(3) 0.3201(3) 0.1544(6) 0.050(2) Uani 1 1 d .
H11B H -0.3253 0.2895 0.1424 0.060 Uiso 1 1 calc R
C12A C -0.2568(3) 0.3211(3) 0.2274(6) 0.053(2) Uani 1 1 d .
H12A H -0.2488 0.2908 0.2733 0.064 Uiso 1 1 calc R
C12B C 0.1728(4) 0.2240(3) 0.3849(6) 0.049(2) Uani 1 1 d .
H12B H 0.2052 0.2033 0.4094 0.059 Uiso 1 1 calc R
N1A N 0.0070(3) 0.3569(3) 0.1904(5) 0.0454(16) Uani 1 1 d .
N1B N -0.0213(3) 0.3259(3) 0.6951(5) 0.0514(18) Uani 1 1 d .
N2A N -0.0851(3) 0.3753(2) 0.2310(5) 0.0405(15) Uani 1 1 d .
N2B N 0.2714(3) 0.4536(3) -0.1318(5) 0.0517(16) Uani 1 1 d .
N3A N 0.1287(3) 0.4188(3) 0.2697(5) 0.0470(18) Uani 1 1 d .
N3B N -0.1053(3) 0.4318(2) 0.7863(5) 0.0491(17) Uani 1 1 d .
N4A N 0.1545(3) 0.5124(2) 0.3086(5) 0.0432(14) Uani 1 1 d .
N4B N 0.1407(2) 0.4773(2) -0.1923(5) 0.0435(15) Uani 1 1 d .
N5A N 0.1260(3) 0.3348(3) 0.0606(5) 0.0462(16) Uani 1 1 d .
N5B N -0.1496(3) 0.3484(3) 0.6100(5) 0.0451(18) Uani 1 1 d .
N6A N -0.1682(3) 0.3712(2) 0.4488(5) 0.0449(17) Uani 1 1 d .
N6B N 0.1687(3) 0.3563(3) -0.0888(5) 0.0520(18) Uani 1 1 d .
N7A N 0.1198(3) 0.2834(3) 0.2906(5) 0.0412(16) Uani 1 1 d .
N7B N -0.2965(3) 0.3717(3) 0.1015(4) 0.0460(17) Uani 1 1 d .
N8A N -0.2274(2) 0.3738(3) 0.2233(5) 0.0403(16) Uani 1 1 d .
N8B N 0.1192(3) 0.2252(3) 0.4283(5) 0.0454(18) Uani 1 1 d .
Zn1A Zn 0.09469(4) 0.34892(4) 0.20077(5) 0.0430(2) Uani 1 1 d .
Zn1B Zn -0.10120(4) 0.34920(4) 0.74000(6) 0.0439(2) Uani 1 1 d .
Zn2A Zn -0.15843(4) 0.40058(4) 0.30468(5) 0.0428(2) Uani 1 1 d .
Zn2B Zn 0.19996(4) 0.41336(3) -0.18893(7) 0.0476(2) Uani 1 1 d .
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'
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
N2A C1A N1A 115.3(7) . .
N2A C1A H1A 122.3 . .
N1A C1A H1A 122.3 . .
N2B C1B N1B 115.0(7) . 8_453
N2B C1B H1B 122.5 . .
N1B C1B H1B 122.5 8_453 .
C3A C2A N1A 110.0(8) . .
C3A C2A H2A 125.0 . .
N1A C2A H2A 125.0 . .
C3B C2B N1B 107.7(8) . 8_453
C3B C2B H2B 126.2 . .
N1B C2B H2B 126.2 8_453 .
C2A C3A N2A 109.5(8) . .
C2A C3A H3A 125.2 . .
N2A C3A H3A 125.2 . .
C2B C3B N2B 110.0(8) . .
C2B C3B H3B 125.0 . .
N2B C3B H3B 125.0 . .
N3A C4A N4A 117.3(8) . .
N3A C4A H4A 121.3 . .
N4A C4A H4A 121.3 . .
N4B C4B N3B 115.8(7) . 6_453
N4B C4B H4B 122.1 . .
N3B C4B H4B 122.1 6_453 .
N3A C5A C6A 109.3(7) . .
N3A C5A H5A 125.3 . .
C6A C5A H5A 125.3 . .
N3B C5B C6B 110.4(8) 6_453 .
N3B C5B H5B 124.8 6_453 .
C6B C5B H5B 124.8 . .
N4A C6A C5A 109.7(8) . .
N4A C6A H6A 125.2 . .
C5A C6A H6A 125.2 . .
N4B C6B C5B 108.7(8) . .
N4B C6B H6B 125.7 . .
C5B C6B H6B 125.7 . .
N6B C7A N5A 111.9(7) . .
N6B C7A H7A 124.0 . .
N5A C7A H7A 124.0 . .
N6A C7B N5B 114.3(7) . .
N6A C7B H7B 122.8 . .
N5B C7B H7B 122.8 . .
C9B C8A N5A 111.8(8) . .
C9B C8A H8A 124.1 . .
N5A C8A H8A 124.1 . .
N5B C8B C9A 108.2(7) . .
N5B C8B H8B 125.9 . .
C9A C8B H8B 125.9 . .
N6A C9A C8B 108.8(8) . .
N6A C9A H9A 125.6 . .
C8B C9A H9A 125.6 . .
C8A C9B N6B 107.3(8) . .
C8A C9B H9B 126.3 . .
N6B C9B H9B 126.3 . .
N7A C10A N8B 114.6(7) . .
N7A C10A H10A 122.7 . .
N8B C10A H10A 122.7 . .
N7B C10B N8A 114.3(7) . .
N7B C10B H10B 122.8 . .
N8A C10B H10B 122.8 . .
N7A C11A C12B 110.2(7) . .
N7A C11A H11A 124.9 . .
C12B C11A H11A 124.9 . .
C12A C11B N7B 108.1(7) . .
C12A C11B H11B 125.9 . .
N7B C11B H11B 125.9 . .
C11B C12A N8A 109.5(7) . .
C11B C12A H12A 125.3 . .
N8A C12A H12A 125.3 . .
N8B C12B C11A 108.3(6) . .
N8B C12B H12B 125.9 . .
C11A C12B H12B 125.9 . .
C1A N1A C2A 102.2(6) . .
C1A N1A Zn1A 129.3(5) . .
C2A N1A Zn1A 128.4(6) . .
C1B N1B C2B 104.6(7) 7_545 7_545
C1B N1B Zn1B 126.8(5) 7_545 .
C2B N1B Zn1B 127.0(6) 7_545 .
C1A N2A C3A 103.0(7) . .
C1A N2A Zn2A 131.1(5) . .
C3A N2A Zn2A 125.8(6) . .
C1B N2B C3B 102.7(7) . .
C1B N2B Zn2B 126.9(6) . .
C3B N2B Zn2B 130.4(6) . .
C4A N3A C5A 101.8(7) . .
C4A N3A Zn1A 131.5(6) . .
C5A N3A Zn1A 126.7(6) . .
C5B N3B C4B 102.2(6) 6_455 6_455
C5B N3B Zn1B 129.6(6) 6_455 .
C4B N3B Zn1B 127.8(5) 6_455 .
C4A N4A C6A 101.9(6) . .
C4A N4A Zn2A 129.9(6) . 6_454
C6A N4A Zn2A 128.0(6) . 6_454
C4B N4B C6B 103.0(6) . .
C4B N4B Zn2B 128.3(5) . .
C6B N4B Zn2B 127.1(6) . .
C8A N5A C7A 103.6(6) . .
C8A N5A Zn1A 131.1(5) . .
C7A N5A Zn1A 124.3(5) . .
C8B N5B C7B 103.5(6) . .
C8B N5B Zn1B 129.8(6) . .
C7B N5B Zn1B 124.4(5) . .
C7B N6A C9A 105.0(7) . .
C7B N6A Zn2A 128.7(6) . .
C9A N6A Zn2A 125.4(6) . .
C7A N6B C9B 105.3(6) . .
C7A N6B Zn2B 119.8(5) . .
C9B N6B Zn2B 132.1(6) . .
C10A N7A C11A 103.8(7) . .
C10A N7A Zn1A 125.5(5) . .
C11A N7A Zn1A 130.0(5) . .
C10B N7B C11B 105.1(6) . .
C10B N7B Zn1B 126.9(5) . 3_554
C11B N7B Zn1B 127.8(5) . 3_554
C10B N8A C12A 102.9(6) . .
C10B N8A Zn2A 127.8(6) . .
C12A N8A Zn2A 129.1(5) . .
C10A N8B C12B 103.1(6) . .
C10A N8B Zn2B 120.9(5) . 7_545
C12B N8B Zn2B 134.7(5) . 7_545
N7A Zn1A N3A 102.9(2) . .
N7A Zn1A N5A 108.5(3) . .
N3A Zn1A N5A 114.0(3) . .
N7A Zn1A N1A 113.2(3) . .
N3A Zn1A N1A 110.2(3) . .
N5A Zn1A N1A 108.0(3) . .
N3B Zn1B N7B 109.7(2) . 4_455
N3B Zn1B N1B 112.8(3) . .
N7B Zn1B N1B 109.9(3) 4_455 .
N3B Zn1B N5B 103.8(3) . .
N7B Zn1B N5B 116.0(3) 4_455 .
N1B Zn1B N5B 104.5(3) . .
N4A Zn2A N8A 110.8(2) 6_454 .
N4A Zn2A N6A 108.3(3) 6_454 .
N8A Zn2A N6A 108.0(3) . .
N4A Zn2A N2A 105.1(2) 6_454 .
N8A Zn2A N2A 108.2(2) . .
N6A Zn2A N2A 116.3(3) . .
N8B Zn2B N6B 116.0(3) 8_453 .
N8B Zn2B N4B 117.1(3) 8_453 .
N6B Zn2B N4B 104.6(3) . .
N8B Zn2B N2B 105.1(3) 8_453 .
N6B Zn2B N2B 110.3(3) . .
N4B Zn2B N2B 102.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N2A 1.290(9) .
C1A N1A 1.315(9) .
C1A H1A 0.9300 .
C1B N2B 1.311(9) .
C1B N1B 1.317(9) 8_453
C1B H1B 0.9300 .
C2A C3A 1.288(11) .
C2A N1A 1.350(10) .
C2A H2A 0.9300 .
C2B C3B 1.343(10) .
C2B N1B 1.345(10) 8_453
C2B H2B 0.9300 .
C3A N2A 1.355(10) .
C3A H3A 0.9300 .
C3B N2B 1.358(9) .
C3B H3B 0.9300 .
C4A N3A 1.323(9) .
C4A N4A 1.329(10) .
C4A H4A 0.9300 .
C4B N4B 1.313(9) .
C4B N3B 1.329(9) 6_453
C4B H4B 0.9300 .
C5A N3A 1.352(9) .
C5A C6A 1.365(10) .
C5A H5A 0.9300 .
C5B N3B 1.323(10) 6_453
C5B C6B 1.348(11) .
C5B H5B 0.9300 .
C6A N4A 1.343(9) .
C6A H6A 0.9300 .
C6B N4B 1.337(10) .
C6B H6B 0.9300 .
C7A N6B 1.343(9) .
C7A N5A 1.347(8) .
C7A H7A 0.9300 .
C7B N6A 1.280(9) .
C7B N5B 1.341(8) .
C7B H7B 0.9300 .
C8A C9B 1.330(11) .
C8A N5A 1.333(10) .
C8A H8A 0.9300 .
C8B N5B 1.330(10) .
C8B C9A 1.357(11) .
C8B H8B 0.9300 .
C9A N6A 1.328(9) .
C9A H9A 0.9300 .
C9B N6B 1.355(10) .
C9B H9B 0.9300 .
C10A N7A 1.311(9) .
C10A N8B 1.336(8) .
C10A H10A 0.9300 .
C10B N7B 1.317(8) .
C10B N8A 1.342(9) .
C10B H10B 0.9300 .
C11A N7A 1.320(8) .
C11A C12B 1.349(10) .
C11A H11A 0.9300 .
C11B C12A 1.352(10) .
C11B N7B 1.362(9) .
C11B H11B 0.9300 .
C12A N8A 1.375(9) .
C12A H12A 0.9300 .
C12B N8B 1.345(9) .
C12B H12B 0.9300 .
N1A Zn1A 2.008(6) .
N1B C1B 1.317(9) 7_545
N1B C2B 1.345(10) 7_545
N1B Zn1B 1.981(6) .
N2A Zn2A 2.008(6) .
N2B Zn2B 2.007(6) .
N3A Zn1A 1.983(6) .
N3B C5B 1.323(11) 6_455
N3B C4B 1.329(9) 6_455
N3B Zn1B 1.975(5) .
N4A Zn2A 1.983(6) 6_454
N4B Zn2B 1.984(5) .
N5A Zn1A 1.984(7) .
N5B Zn1B 2.019(6) .
N6A Zn2A 2.004(6) .
N6B Zn2B 1.971(6) .
N7A Zn1A 1.979(6) .
N7B Zn1B 1.980(6) 3_554
N8A Zn2A 1.988(6) .
N8B Zn2B 1.966(6) 7_545
Zn1B N7B 1.980(6) 4_455
Zn2A N4A 1.983(6) 6_454
Zn2B N8B 1.966(6) 8_453
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
N1A C2A C3A N2A 0.5(12) . .
N1B C2B C3B N2B 1.1(10) 8_453 .
N3A C5A C6A N4A 0.3(10) . .
N3B C5B C6B N4B 0.4(13) 6_453 .
N5B C8B C9A N6A 4.0(12) . .
N5A C8A C9B N6B -1.0(12) . .
N7B C11B C12A N8A 1.1(9) . .
N7A C11A C12B N8B 3.4(9) . .
N2A C1A N1A C2A 0.8(9) . .
N2A C1A N1A Zn1A 178.9(5) . .
C3A C2A N1A C1A -0.8(10) . .
C3A C2A N1A Zn1A -178.9(6) . .
N1A C1A N2A C3A -0.6(9) . .
N1A C1A N2A Zn2A -176.9(5) . .
C2A C3A N2A C1A 0.0(10) . .
C2A C3A N2A Zn2A 176.6(6) . .
N1B C1B N2B C3B 1.5(9) 8_453 .
N1B C1B N2B Zn2B -179.3(5) 8_453 .
C2B C3B N2B C1B -1.6(9) . .
C2B C3B N2B Zn2B 179.3(6) . .
N4A C4A N3A C5A -0.1(9) . .
N4A C4A N3A Zn1A 178.0(5) . .
C6A C5A N3A C4A -0.1(9) . .
C6A C5A N3A Zn1A -178.3(5) . .
N3A C4A N4A C6A 0.2(10) . .
N3A C4A N4A Zn2A -174.2(5) . 6_454
C5A C6A N4A C4A -0.3(9) . .
C5A C6A N4A Zn2A 174.3(6) . 6_454
N3B C4B N4B C6B 2.1(11) 6_453 .
N3B C4B N4B Zn2B -163.5(6) 6_453 .
C5B C6B N4B C4B -1.5(12) . .
C5B C6B N4B Zn2B 164.4(7) . .
C9B C8A N5A C7A 1.3(11) . .
C9B C8A N5A Zn1A 170.0(6) . .
N6B C7A N5A C8A -1.2(10) . .
N6B C7A N5A Zn1A -170.8(5) . .
C9A C8B N5B C7B -2.1(11) . .
C9A C8B N5B Zn1B 161.0(6) . .
N6A C7B N5B C8B -0.6(10) . .
N6A C7B N5B Zn1B -164.9(5) . .
N5B C7B N6A C9A 3.0(9) . .
N5B C7B N6A Zn2A 172.3(5) . .
C8B C9A N6A C7B -4.2(10) . .
C8B C9A N6A Zn2A -173.9(6) . .
N5A C7A N6B C9B 0.6(9) . .
N5A C7A N6B Zn2B 163.9(5) . .
C8A C9B N6B C7A 0.2(10) . .
C8A C9B N6B Zn2B -160.1(7) . .
N8B C10A N7A C11A 3.2(9) . .
N8B C10A N7A Zn1A -168.0(5) . .
C12B C11A N7A C10A -3.9(9) . .
C12B C11A N7A Zn1A 166.7(5) . .
N8A C10B N7B C11B -0.2(9) . .
N8A C10B N7B Zn1B 175.9(5) . 3_554
C12A C11B N7B C10B -0.6(9) . .
C12A C11B N7B Zn1B -176.6(5) . 3_554
N7B C10B N8A C12A 0.8(8) . .
N7B C10B N8A Zn2A 176.3(5) . .
C11B C12A N8A C10B -1.1(8) . .
C11B C12A N8A Zn2A -176.5(5) . .
N7A C10A N8B C12B -1.2(8) . .
N7A C10A N8B Zn2B 167.9(5) . 7_545
C11A C12B N8B C10A -1.3(8) . .
C11A C12B N8B Zn2B -168.1(6) . 7_545
C10A N7A Zn1A N3A 92.9(6) . .
C11A N7A Zn1A N3A -75.8(8) . .
C10A N7A Zn1A N5A -146.0(6) . .
C11A N7A Zn1A N5A 45.3(8) . .
C10A N7A Zn1A N1A -26.1(7) . .
C11A N7A Zn1A N1A 165.2(7) . .
C4A N3A Zn1A N7A 176.7(7) . .
C5A N3A Zn1A N7A -5.6(7) . .
C4A N3A Zn1A N5A 59.4(7) . .
C5A N3A Zn1A N5A -123.0(6) . .
C4A N3A Zn1A N1A -62.3(7) . .
C5A N3A Zn1A N1A 115.4(6) . .
C8A N5A Zn1A N7A 70.7(8) . .
C7A N5A Zn1A N7A -122.6(6) . .
C8A N5A Zn1A N3A -175.2(8) . .
C7A N5A Zn1A N3A -8.6(7) . .
C8A N5A Zn1A N1A -52.4(8) . .
C7A N5A Zn1A N1A 114.3(6) . .
C1A N1A Zn1A N7A 68.9(7) . .
C2A N1A Zn1A N7A -113.5(7) . .
C1A N1A Zn1A N3A -45.8(7) . .
C2A N1A Zn1A N3A 131.8(7) . .
C1A N1A Zn1A N5A -170.9(7) . .
C2A N1A Zn1A N5A 6.7(8) . .
C5B N3B Zn1B N7B 62.9(9) 6_455 4_455
C4B N3B Zn1B N7B -109.1(7) 6_455 4_455
C5B N3B Zn1B N1B -59.9(9) 6_455 .
C4B N3B Zn1B N1B 128.1(7) 6_455 .
C5B N3B Zn1B N5B -172.5(8) 6_455 .
C4B N3B Zn1B N5B 15.5(7) 6_455 .
C1B N1B Zn1B N3B 175.8(6) 7_545 .
C2B N1B Zn1B N3B -21.0(9) 7_545 .
C1B N1B Zn1B N7B 53.1(7) 7_545 4_455
C2B N1B Zn1B N7B -143.8(8) 7_545 4_455
C1B N1B Zn1B N5B -72.1(7) 7_545 .
C2B N1B Zn1B N5B 91.0(8) 7_545 .
C8B N5B Zn1B N3B -73.3(8) . .
C7B N5B Zn1B N3B 86.7(7) . .
C8B N5B Zn1B N7B 47.2(9) . 4_455
C7B N5B Zn1B N7B -152.8(6) . 4_455
C8B N5B Zn1B N1B 168.3(8) . .
C7B N5B Zn1B N1B -31.7(7) . .
C10B N8A Zn2A N4A 28.6(7) . 6_454
C12A N8A Zn2A N4A -157.1(6) . 6_454
C10B N8A Zn2A N6A 147.1(6) . .
C12A N8A Zn2A N6A -38.6(7) . .
C10B N8A Zn2A N2A -86.2(6) . .
C12A N8A Zn2A N2A 88.1(7) . .
C7B N6A Zn2A N4A -84.8(7) . 6_454
C9A N6A Zn2A N4A 82.5(7) . 6_454
C7B N6A Zn2A N8A 155.1(7) . .
C9A N6A Zn2A N8A -37.6(7) . .
C7B N6A Zn2A N2A 33.3(7) . .
C9A N6A Zn2A N2A -159.4(7) . .
C1A N2A Zn2A N4A 74.9(7) . 6_454
C3A N2A Zn2A N4A -100.7(7) . 6_454
C1A N2A Zn2A N8A -166.7(6) . .
C3A N2A Zn2A N8A 17.8(7) . .
C1A N2A Zn2A N6A -44.9(7) . .
C3A N2A Zn2A N6A 139.5(6) . .
C7A N6B Zn2B N8B 167.4(5) . 8_453
C9B N6B Zn2B N8B -34.6(8) . 8_453
C7A N6B Zn2B N4B -62.0(7) . .
C9B N6B Zn2B N4B 96.1(8) . .
C7A N6B Zn2B N2B 48.0(7) . .
C9B N6B Zn2B N2B -153.9(7) . .
C4B N4B Zn2B N8B -53.0(8) . 8_453
C6B N4B Zn2B N8B 144.6(8) . 8_453
C4B N4B Zn2B N6B 177.0(7) . .
C6B N4B Zn2B N6B 14.6(8) . .
C4B N4B Zn2B N2B 61.7(8) . .
C6B N4B Zn2B N2B -100.7(8) . .
C1B N2B Zn2B N8B 139.0(6) . 8_453
C3B N2B Zn2B N8B -42.1(7) . 8_453
C1B N2B Zn2B N6B -95.2(6) . .
C3B N2B Zn2B N6B 83.7(7) . .
C1B N2B Zn2B N4B 15.9(6) . .
C3B N2B Zn2B N4B -165.1(7) . .
