#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214546.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_7214546
loop_
_publ_author_name
'Dau, Phuong V.'
'Cohen, Seth M.'
_publ_section_title
;
 The influence of nitro groups on the topology and gas sorption property
 of extended Zn(ii)-paddlewheel MOFs
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9304
_journal_paper_doi               10.1039/c3ce41124a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C48 H0 N8 O17 Zn2'
_chemical_formula_weight         1091.30
_chemical_name_common            BMOF-1-bpdc-[NO2]2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   constr
_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                   28.0614(11)
_cell_length_b                   30.0942(19)
_cell_length_c                   30.0947(12)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      67.34
_cell_measurement_theta_min      4.16
_cell_volume                     25415(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36215
_diffrn_reflns_theta_full        82.01
_diffrn_reflns_theta_max         82.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.301
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1579
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.5962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5586
_refine_ls_wR_factor_ref         0.5968
_reflns_number_gt                4670
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41124a.txt
_cod_data_source_block           BMOF-1-bpdc-[NO2]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_original_sg_symbol_H-M      Fmmm
_cod_database_code               7214546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0000 0.93390(18) 0.28663(18) 0.0438(12) Uani 1 2 d S . .
O2 O -0.06630(19) 1.0000 0.29105(18) 0.0454(12) Uani 1 2 d S . .
O3 O 0.2371(3) 0.31501(14) 0.03772(18) 0.0770(16) Uani 1 1 d . . .
O4 O 0.31490(15) 0.2638(3) 0.03967(17) 0.0847(18) Uani 1 1 d . . .
N1 N 0.0000 1.0000 0.3753(5) 0.035(3) Uani 1 4 d S . .
N3 N 0.2500 0.2500 0.1253(5) 0.041(3) Uani 1 2 d S . .
N2 N 0.0000 1.0000 0.1255(5) 0.036(2) Uani 1 4 d S . .
C1 C 0.3330(2) 0.2628(3) 0.0000 0.0384(15) Uani 1 2 d S . .
C2 C 0.2285(4) 0.3834(3) 0.0000 0.052(2) Uani 1 2 d S . .
C3 C -0.0173(4) 0.9160(4) 0.2486(3) 0.109(3) Uiso 1 1 d . . .
C4 C 0.3849(3) 0.2695(2) 0.0000 0.0421(16) Uani 1 2 d S . .
C5 C 0.2358(2) 0.3334(2) 0.0000 0.0376(15) Uani 1 2 d S . .
C6 C -0.0232(5) 0.8688(4) 0.2510(5) 0.119(4) Uani 1 1 d . . .
C7 C -0.0834(4) 0.9843(4) 0.2524(3) 0.103(3) Uiso 1 1 d . . .
C8 C -0.1351(4) 0.9792(3) 0.2511(3) 0.089(2) Uiso 1 1 d D . .
C10 C 0.0000 0.9645(5) 0.1015(4) 0.081(3) Uiso 1 2 d S . .
C12 C 0.0000 0.8426(4) 0.2861(5) 0.078(3) Uani 1 2 d S . .
C13 C -0.0336(6) 0.7706(5) 0.2512(6) 0.140(5) Uiso 1 1 d . . .
C14 C 0.0000 0.7974(7) 0.2883(6) 0.114(5) Uiso 1 2 d S . .
C15 C -0.0527(6) 0.8015(5) 0.2171(5) 0.127(4) Uiso 1 1 d . A .
C20 C 0.0000 1.0000 0.0268(6) 0.053(5) Uani 1 4 d S . .
C18 C 0.2161(3) 0.4759(3) 0.0000 0.0502(18) Uani 1 2 d S . .
C19 C 0.0000 0.9626(4) 0.0540(3) 0.103(6) Uani 1 2 d S . .
C24 C 0.2500 0.2500 0.2223(5) 0.043(3) Uani 1 2 d S . .
C29 C 0.0000 1.0000 0.4733(5) 0.040(3) Uani 1 4 d S . .
C28 C 0.0404(5) 1.0000 0.4489(4) 0.070(3) Uiso 1 2 d S . .
C26 C -0.1587(4) 1.0000 0.2875(3) 0.080(4) Uani 1 2 d SD . .
C27 C -0.1530(4) 0.9560(4) 0.2144(3) 0.097(3) Uani 1 1 d D . .
O7 O 0.1496(4) 0.5000 -0.0666(4) 0.103(3) Uiso 1 2 d S . .
O9 O -0.1010(10) 0.7444(11) 0.1854(8) 0.279(9) Uiso 1 1 d . A .
N5 N 0.1720(6) 0.4655(6) -0.0749(5) 0.150(4) Uiso 1 1 d . . .
O8 O 0.1757(11) 0.4485(10) -0.1152(9) 0.293(10) Uiso 1 1 d . A .
C33 C 0.4749(4) 0.2790(4) 0.0000 0.071(3) Uani 1 2 d S . .
C35 C -0.2054(4) 1.0000 0.2853(4) 0.097(5) Uani 1 2 d SD . .
O10 O -0.0635(15) 0.8049(13) 0.1529(12) 0.359(17) Uiso 1 1 d . A .
N4 N -0.0839(8) 0.7847(9) 0.1793(7) 0.190(7) Uiso 1 1 d . . .
O5A O 0.0000 0.850(5) 0.113(4) 0.71(7) Uiso 1.063(14) 2 d SP A 2
O6A O -0.0310(16) 1.0000 0.1925(12) 0.38(2) Uiso 1.063(14) 2 d SP A 2
C16A C 0.2090(6) 0.4036(5) -0.0353(5) 0.078(4) Uiso 0.531(7) 1 d P A 2
C17A C 0.1994(4) 0.4488(4) -0.0347(4) 0.057(3) Uiso 0.531(7) 1 d P A 2
C22A C 0.2164(6) 0.2442(6) 0.1495(6) 0.083(4) Uiso 0.531(7) 1 d P . 2
C23A C 0.2089(5) 0.2476(4) 0.1984(4) 0.059(3) Uiso 0.531(7) 1 d P A 2
C30A C 0.4024(4) 0.2947(4) 0.0354(4) 0.060(3) Uiso 0.531(7) 1 d P A 2
C31A C 0.4495(5) 0.2967(5) 0.0360(5) 0.072(3) Uiso 0.531(7) 1 d P A 2
O5B O -0.0220(2) 0.9357(2) 0.2099(2) 0.0364(16) Uiso 0.469(7) 1 d P . 1
O6B O -0.0634(2) 0.9768(2) 0.2137(2) 0.0326(15) Uiso 0.469(7) 1 d P . 1
C16B C 0.2446(5) 0.4061(5) -0.0400(5) 0.055(3) Uiso 0.469(7) 1 d P A 1
C17B C 0.2377(5) 0.4552(5) -0.0380(5) 0.064(3) Uiso 0.469(7) 1 d P A 1
C22B C 0.2570(4) 0.2835(5) 0.1472(5) 0.055(3) Uiso 0.469(7) 1 d P . 1
C23B C 0.2316(4) 0.2129(4) 0.1978(4) 0.053(3) Uiso 0.469(7) 1 d P . 1
C30B C 0.4086(5) 0.2557(5) 0.0391(5) 0.060(3) Uiso 0.469(7) 1 d P . 1
C31B C 0.4575(10) 0.2577(10) 0.0297(9) 0.108(7) Uiso 0.469(7) 1 d P . 1
C21 C 0.0369(4) 1.0000 0.3986(4) 0.068(2) Uiso 1 2 d S . .
C34 C -0.1980(4) 0.9513(4) 0.2156(4) 0.103(3) Uiso 1 1 d D A .
C36 C -0.2213(5) 0.9693(5) 0.2520(4) 0.129(4) Uiso 1 1 d D . .
N6 N -0.193(3) 0.917(2) 0.166(2) 0.52(3) Uiso 1 1 d . . .
C11 C -0.0496(3) 0.8478(3) 0.2148(2) 0.0694(17) Uiso 1 1 d . . .
Zn1 Zn 0.0000 1.0000 0.19800(5) 0.0333(8) Uani 1 4 d S . .
Zn3 Zn 0.0000 1.0000 0.30270(5) 0.0332(8) Uani 1 4 d S . .
Zn2 Zn 0.2500 0.2500 0.05223(5) 0.0324(8) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
C3 O1 C3 41.9(9) . 20
C3 O1 Zn3 125.9(6) . .
C3 O1 Zn3 125.9(6) 20 .
C7 O2 C7 41.2(10) 19_575 .
C7 O2 Zn3 120.8(6) 19_575 .
C7 O2 Zn3 120.8(6) . .
C5 O3 Zn2 128.2(4) . .
C1 O4 Zn2 123.5(4) . .
C21 N1 C21 111.8(15) . 2_575
C21 N1 Zn3 124.1(7) . .
C21 N1 Zn3 124.1(7) 2_575 .
C22A N3 C22A 106(2) 14 .
C22A N3 C22B 85.3(12) 14 14
C22A N3 C22B 55.2(10) . 14
C22A N3 C22B 55.2(10) 14 .
C22A N3 C22B 85.3(12) . .
C22B N3 C22B 114.7(17) 14 .
C22A N3 Zn2 127.2(10) 14 .
C22A N3 Zn2 127.2(10) . .
C22B N3 Zn2 122.6(9) 14 .
C22B N3 Zn2 122.6(9) . .
C10 N2 C10 112.0(16) . 2_575
C10 N2 Zn1 124.0(8) . .
C10 N2 Zn1 124.0(8) 2_575 .
O4 C1 O4 133.8(7) 18 .
O4 C1 C4 112.7(3) 18 .
O4 C1 C4 112.7(3) . .
C16A C2 C16A 104.9(15) . 18
C16A C2 C16B 42.1(8) . .
C16A C2 C16B 124.7(10) 18 .
C16A C2 C16B 124.7(10) . 18
C16A C2 C16B 42.1(8) 18 18
C16B C2 C16B 111.7(13) . 18
C16A C2 C5 120.3(8) . .
C16A C2 C5 120.3(8) 18 .
C16B C2 C5 115.0(6) . .
C16B C2 C5 115.0(6) 18 .
C3 C3 O5B 95.8(6) 20 .
C3 C3 O1 69.0(5) 20 .
O5B C3 O1 127.3(10) . .
C3 C3 C6 96.7(7) 20 .
O5B C3 C6 118.6(11) . .
O1 C3 C6 113.2(11) . .
C3 C3 O5B 49.9(4) 20 20
O5B C3 O5B 45.9(6) . 20
O1 C3 O5B 102.0(7) . 20
C6 C3 O5B 116.9(10) . 20
C3 C3 C6 51.4(6) 20 20
O5B C3 C6 116.7(10) . 20
O1 C3 C6 93.1(8) . 20
C6 C3 C6 45.3(10) . 20
O5B C3 C6 84.0(8) 20 20
C30A C4 C30A 99.4(11) 18 .
C30A C4 C30B 50.1(8) 18 18
C30A C4 C30B 128.9(10) . 18
C30A C4 C30B 128.9(10) 18 .
C30A C4 C30B 50.1(8) . .
C30B C4 C30B 112.6(13) 18 .
C30A C4 C1 115.0(6) 18 .
C30A C4 C1 115.0(6) . .
C30B C4 C1 115.3(7) 18 .
C30B C4 C1 115.3(7) . .
O3 C5 O3 128.0(7) 18 .
O3 C5 C2 115.9(3) 18 .
O3 C5 C2 115.9(3) . .
C6 C6 C11 120.5(6) 20 .
C6 C6 C3 83.3(7) 20 .
C11 C6 C3 116.9(13) . .
C6 C6 C12 63.7(6) 20 .
C11 C6 C12 121.8(10) . .
C3 C6 C12 121.1(11) . .
C6 C6 C3 51.4(6) 20 20
C11 C6 C3 128.7(11) . 20
C3 C6 C3 31.9(8) . 20
C12 C6 C3 99.8(9) . 20
C7 C7 O6B 100.0(6) 19_575 .
C7 C7 O2 69.4(5) 19_575 .
O6B C7 O2 132.5(10) . .
C7 C7 C8 96.1(6) 19_575 .
O6B C7 C8 112.5(9) . .
O2 C7 C8 114.6(8) . .
C7 C7 O6B 47.8(4) 19_575 19_575
O6B C7 O6B 52.1(6) . 19_575
O2 C7 O6B 103.1(7) . 19_575
C8 C7 O6B 111.9(8) . 19_575
C7 C7 C8 52.8(5) 19_575 19_575
O6B C7 C8 115.2(8) . 19_575
O2 C7 C8 95.3(7) . 19_575
C8 C7 C8 43.2(7) . 19_575
O6B C7 C8 80.6(6) 19_575 19_575
C8 C8 C27 119.9(6) 19_575 .
C8 C8 C26 63.9(4) 19_575 .
C27 C8 C26 131.2(9) . .
C8 C8 C7 83.9(6) 19_575 .
C27 C8 C7 115.6(8) . .
C26 C8 C7 113.3(9) . .
C8 C8 C7 52.8(5) 19_575 19_575
C27 C8 C7 127.2(8) . 19_575
C26 C8 C7 95.1(7) . 19_575
C7 C8 C7 31.1(8) . 19_575
N2 C10 C19 126.2(12) . .
C14 C12 C6 124.8(12) . .
C14 C12 C6 124.8(12) . 20
C6 C12 C6 52.6(11) . 20
C13 C13 C15 126(2) 8_565 .
C13 C13 C14 121.4(17) 8_565 .
C15 C13 C14 111.2(13) . .
C13 C13 C13 89.998(5) 8_565 20
C15 C13 C13 111.2(9) . 20
C14 C13 C13 55.6(7) . 20
C12 C14 C13 116.8(13) . .
C12 C14 C13 116.8(13) . 20
C13 C14 C13 68.8(14) . 20
C11 C15 C13 129.6(13) . .
C11 C15 N4 109.3(15) . .
C13 C15 N4 121.0(17) . .
C19 C20 C19 108.0(14) 2_575 .
C19 C20 C20 126.0(7) 2_575 17_575
C19 C20 C20 126.0(7) . 17_575
C17A C18 C17A 96.1(11) . 18
C17A C18 C17B 118.8(9) . 18
C17A C18 C17B 45.4(8) 18 18
C17A C18 C17B 45.4(8) . .
C17A C18 C17B 118.8(9) 18 .
C17B C18 C17B 105.6(13) 18 .
C17A C18 C18 125.4(5) . 19_565
C17A C18 C18 125.4(5) 18 19_565
C17B C18 C18 115.7(7) 18 19_565
C17B C18 C18 115.6(7) . 19_565
C20 C19 C10 123.7(11) . .
C23A C24 C23A 116.0(16) . 14
C23A C24 C23B 51.8(8) . .
C23A C24 C23B 94.3(10) 14 .
C23A C24 C23B 94.3(10) . 14
C23A C24 C23B 51.8(8) 14 14
C23B C24 C23B 118.1(14) . 14
C23A C24 C24 122.0(8) . 11
C23A C24 C24 122.0(8) 14 11
C23B C24 C24 121.0(7) . 11
C23B C24 C24 121.0(7) 14 11
C28 C29 C28 114.3(16) 2_575 .
C28 C29 C29 122.8(8) 2_575 17_576
C28 C29 C29 122.8(8) . 17_576
C29 C28 C21 119.1(12) . .
C35 C26 C8 115.1(9) . 19_575
C35 C26 C8 115.1(9) . .
C8 C26 C8 52.1(8) 19_575 .
C34 C27 C8 113.0(10) . .
N5 O7 N5 114.0(18) . 19_565
O7 N5 O8 123.3(19) . .
O7 N5 C17A 111.9(13) . .
O8 N5 C17A 124.3(19) . .
C31B C33 C31B 96(3) 18 .
C31B C33 C33 114.0(14) 18 3_655
C31B C33 C33 114.0(14) . 3_655
C31B C33 C31A 124.6(16) 18 .
C31B C33 C31A 54.7(14) . .
C33 C33 C31A 120.6(7) 3_655 .
C31B C33 C31A 54.7(14) 18 18
C31B C33 C31A 124.6(16) . 18
C33 C33 C31A 120.6(7) 3_655 18
C31A C33 C31A 101.1(14) . 18
C26 C35 C36 110.4(9) . 19_575
C26 C35 C36 110.4(9) . .
C36 C35 C36 80.2(13) 19_575 .
O10 N4 O9 140(3) . .
O10 N4 C15 93(3) . .
O9 N4 C15 114(2) . .
C2 C16A C17A 120.9(13) . .
C16A C17A C18 120.9(11) . .
C16A C17A N5 114.3(12) . .
C18 C17A N5 124.8(11) . .
N3 C22A C23A 134.3(16) . .
N3 C22A C22A 37.2(10) . 14
C23A C22A C22A 97.3(9) . 14
C24 C23A C22A 114.0(13) . .
C31A C30A C4 112.7(11) . .
C30A C31A C33 118.8(13) . .
O5B O5B C3 84.2(6) 20 .
O5B O5B C3 49.9(4) 20 20
C3 O5B C3 34.4(8) . 20
O5B O5B O6B 133.1(3) 20 .
C3 O5B O6B 109.6(7) . .
C3 O5B O6B 130.2(6) 20 .
O5B O5B Zn1 72.61(19) 20 .
C3 O5B Zn1 123.1(7) . .
C3 O5B Zn1 104.5(5) 20 .
O6B O5B Zn1 62.2(3) . .
C7 O6B O6B 80.1(6) . 19_575
C7 O6B O5B 118.6(7) . .
O6B O6B O5B 136.6(3) 19_575 .
C7 O6B C7 32.2(8) . 19_575
O6B O6B C7 47.8(4) 19_575 19_575
O5B O6B C7 138.9(6) . 19_575
C7 O6B Zn1 122.6(6) . .
O6B O6B Zn1 69.22(18) 19_575 .
O5B O6B Zn1 67.9(3) . .
C7 O6B Zn1 102.3(5) 19_575 .
C17B C16B C2 113.0(11) . .
C18 C17B C16B 121.1(12) . .
N3 C22B C23B 128.1(13) . 14
C24 C23B C22B 111.9(10) . 14
C31B C30B C4 106.4(15) . .
C33 C31B C30B 125(2) . .
C33 C31B C31B 42.1(13) . 18
C30B C31B C31B 101.6(12) . 18
N1 C21 C28 127.8(11) . .
C27 C34 C36 116.6(11) . .
C27 C34 N6 88(2) . .
C36 C34 N6 155(2) . .
C34 C36 C35 131.0(13) . .
C34 C36 C36 114.3(12) . 11_455
C35 C36 C36 111.4(10) . 11_455
C34 C36 C36 113.0(8) . 19_575
C35 C36 C36 49.9(7) . 19_575
C36 C36 C36 90.000(3) 11_455 19_575
C15 C11 C6 115.3(10) . .
O6A Zn1 O6A 158(5) . 2_575
O6A Zn1 O6B 158.8(5) . 2_575
O6A Zn1 O6B 32.6(18) 2_575 2_575
O6A Zn1 O6B 32.6(18) . 19_575
O6A Zn1 O6B 158.8(5) 2_575 19_575
O6B Zn1 O6B 129.2(4) 2_575 19_575
O6A Zn1 O6B 158.8(5) . 20
O6A Zn1 O6B 32.6(18) 2_575 20
O6B Zn1 O6B 41.6(4) 2_575 20
O6B Zn1 O6B 152.2(4) 19_575 20
O6A Zn1 O6B 32.6(18) . .
O6A Zn1 O6B 158.8(5) 2_575 .
O6B Zn1 O6B 152.2(4) 2_575 .
O6B Zn1 O6B 41.6(4) 19_575 .
O6B Zn1 O6B 129.2(4) 20 .
O6A Zn1 O5B 74.9(6) . 19_575
O6A Zn1 O5B 109.0(4) 2_575 19_575
O6B Zn1 O5B 84.0(3) 2_575 19_575
O6B Zn1 O5B 49.9(2) 19_575 19_575
O6B Zn1 O5B 124.1(3) 20 19_575
O6B Zn1 O5B 91.2(3) . 19_575
O6A Zn1 O5B 109.0(3) . 2_575
O6A Zn1 O5B 74.9(6) 2_575 2_575
O6B Zn1 O5B 49.9(2) 2_575 2_575
O6B Zn1 O5B 84.0(3) 19_575 2_575
O6B Zn1 O5B 91.2(3) 20 2_575
O6B Zn1 O5B 124.1(3) . 2_575
O5B Zn1 O5B 34.8(4) 19_575 2_575
O6A Zn1 O5B 74.9(6) . .
O6A Zn1 O5B 109.0(3) 2_575 .
O6B Zn1 O5B 124.1(3) 2_575 .
O6B Zn1 O5B 91.2(3) 19_575 .
O6B Zn1 O5B 84.0(3) 20 .
O6B Zn1 O5B 49.9(2) . .
O5B Zn1 O5B 139.6(4) 19_575 .
O5B Zn1 O5B 160.0(4) 2_575 .
O6A Zn1 O5B 109.0(3) . 20
O6A Zn1 O5B 74.9(6) 2_575 20
O6B Zn1 O5B 91.2(3) 2_575 20
O6B Zn1 O5B 124.1(3) 19_575 20
O6B Zn1 O5B 49.9(2) 20 20
O6B Zn1 O5B 84.0(3) . 20
O5B Zn1 O5B 160.0(4) 19_575 20
O5B Zn1 O5B 139.6(4) 2_575 20
O5B Zn1 O5B 34.8(4) . 20
O6A Zn1 N2 79(2) . .
O6A Zn1 N2 79(2) 2_575 .
O6B Zn1 N2 103.92(18) 2_575 .
O6B Zn1 N2 103.92(18) 19_575 .
O6B Zn1 N2 103.92(18) 20 .
O6B Zn1 N2 103.92(18) . .
O5B Zn1 N2 100.0(2) 19_575 .
O5B Zn1 N2 100.0(2) 2_575 .
O5B Zn1 N2 100.0(2) . .
O5B Zn1 N2 100.0(2) 20 .
O6A Zn1 Zn3 101(2) . .
O6A Zn1 Zn3 101(2) 2_575 .
O6B Zn1 Zn3 76.08(18) 2_575 .
O6B Zn1 Zn3 76.08(18) 19_575 .
O6B Zn1 Zn3 76.08(18) 20 .
O6B Zn1 Zn3 76.08(18) . .
O5B Zn1 Zn3 80.0(2) 19_575 .
O5B Zn1 Zn3 80.0(2) 2_575 .
O5B Zn1 Zn3 80.0(2) . .
O5B Zn1 Zn3 80.0(2) 20 .
N2 Zn1 Zn3 180.000(1) . .
O2 Zn3 O2 158.6(4) . 2_575
O2 Zn3 O1 87.49(5) . 2_575
O2 Zn3 O1 87.49(5) 2_575 2_575
O2 Zn3 O1 87.49(5) . .
O2 Zn3 O1 87.49(5) 2_575 .
O1 Zn3 O1 152.7(3) 2_575 .
O2 Zn3 N1 100.68(18) . .
O2 Zn3 N1 100.67(18) 2_575 .
O1 Zn3 N1 103.66(16) 2_575 .
O1 Zn3 N1 103.66(16) . .
O2 Zn3 Zn1 79.32(18) . .
O2 Zn3 Zn1 79.33(18) 2_575 .
O1 Zn3 Zn1 76.34(16) 2_575 .
O1 Zn3 Zn1 76.34(16) . .
N1 Zn3 Zn1 180.000(2) . .
O4 Zn2 O4 157.1(3) 14 .
O4 Zn2 O3 85.3(3) 14 14
O4 Zn2 O3 89.8(3) . 14
O4 Zn2 O3 89.8(3) 14 .
O4 Zn2 O3 85.3(3) . .
O3 Zn2 O3 155.2(3) 14 .
O4 Zn2 N3 101.44(16) 14 .
O4 Zn2 N3 101.44(16) . .
O3 Zn2 N3 102.38(16) 14 .
O3 Zn2 N3 102.38(16) . .
O4 Zn2 Zn2 78.56(16) 14 29
O4 Zn2 Zn2 78.56(16) . 29
O3 Zn2 Zn2 77.62(16) 14 29
O3 Zn2 Zn2 77.62(16) . 29
N3 Zn2 Zn2 180.0 . 29
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.354(12) .
O1 C3 1.354(12) 20
O1 Zn3 2.047(5) .
O2 C7 1.343(11) 19_575
O2 C7 1.343(11) .
O2 Zn3 1.893(5) .
O3 C5 1.263(6) .
O3 Zn2 2.037(4) .
O4 C1 1.298(6) .
O4 Zn2 1.906(4) .
N1 C21 1.249(14) .
N1 C21 1.249(14) 2_575
N1 Zn3 2.186(15) .
N3 C22A 1.20(2) 14
N3 C22A 1.20(2) .
N3 C22B 1.218(15) 14
N3 C22B 1.218(15) .
N3 Zn2 2.200(15) .
N2 C10 1.290(16) .
N2 C10 1.290(16) 2_575
N2 Zn1 2.182(15) .
C1 O4 1.298(6) 18
C1 C4 1.468(9) .
C2 C16A 1.341(17) .
C2 C16A 1.341(17) 18
C2 C16B 1.456(16) .
C2 C16B 1.456(16) 18
C2 C5 1.519(10) .
C3 C3 0.97(2) 20
C3 O5B 1.314(13) .
C3 C6 1.432(17) .
C3 O5B 1.709(13) 20
C3 C6 1.820(16) 20
C4 C30A 1.399(13) 18
C4 C30A 1.399(13) .
C4 C30B 1.413(15) 18
C4 C30B 1.413(15) .
C5 O3 1.263(6) 18
C6 C6 1.30(3) 20
C6 C11 1.461(14) .
C6 C12 1.470(19) .
C6 C3 1.820(16) 20
C7 C7 0.94(2) 19_575
C7 O6B 1.312(11) .
C7 C8 1.458(14) .
C7 O6B 1.744(12) 19_575
C7 C8 1.819(14) 19_575
C8 C8 1.253(19) 19_575
C8 C27 1.399(11) .
C8 C26 1.427(11) .
C8 C7 1.819(14) 19_575
C10 C19 1.432(16) .
C12 C14 1.36(2) .
C12 C6 1.470(19) 20
C13 C13 1.24(3) 8_565
C13 C15 1.48(2) .
C13 C14 1.67(2) .
C13 C13 1.89(3) 20
C14 C13 1.67(2) 20
C15 C11 1.396(18) .
C15 N4 1.52(2) .
C20 C19 1.391(15) 2_575
C20 C19 1.391(15) .
C20 C20 1.61(4) 17_575
C18 C17A 1.404(13) .
C18 C17A 1.404(13) 18
C18 C17B 1.436(16) 18
C18 C17B 1.436(16) .
C18 C18 1.452(15) 19_565
C24 C23A 1.362(16) .
C24 C23A 1.362(16) 14
C24 C23B 1.434(15) .
C24 C23B 1.434(15) 14
C24 C24 1.67(3) 11
C29 C28 1.349(16) 2_575
C29 C28 1.349(16) .
C29 C29 1.61(3) 17_576
C28 C21 1.519(17) .
C26 C35 1.310(13) .
C26 C8 1.427(11) 19_575
C27 C34 1.270(16) .
O7 N5 1.239(19) .
O7 N5 1.239(19) 19_565
O9 N4 1.32(3) .
N5 O8 1.32(3) .
N5 C17A 1.518(19) .
C33 C31B 1.20(3) 18
C33 C31B 1.20(3) .
C33 C33 1.41(2) 3_655
C33 C31A 1.402(16) .
C33 C31A 1.402(16) 18
C35 C36 1.433(13) 19_575
C35 C36 1.433(13) .
O10 N4 1.15(4) .
O6A Zn1 0.88(5) .
C16A C17A 1.39(2) .
C22A C23A 1.49(2) .
C22A C22A 1.92(4) 14
C30A C31A 1.323(19) .
O5B O5B 1.233(14) 20
O5B C3 1.709(13) 20
O5B O6B 1.702(8) .
O5B Zn1 2.063(7) .
O6B O6B 1.398(13) 19_575
O6B C7 1.744(12) 19_575
O6B Zn1 1.970(6) .
C16B C17B 1.49(2) .
C22B C23B 1.561(18) 14
C23B C22B 1.561(18) 14
C30B C31B 1.40(3) .
C31B C31B 1.79(5) 18
C34 C36 1.387(13) .
C34 N6 1.83(6) .
C36 C36 1.62(3) 11_455
C36 C36 1.85(3) 19_575
Zn1 O6A 0.88(5) 2_575
Zn1 O6B 1.970(6) 2_575
Zn1 O6B 1.970(6) 19_575
Zn1 O6B 1.970(6) 20
Zn1 O5B 2.063(7) 19_575
Zn1 O5B 2.063(7) 2_575
Zn1 O5B 2.063(7) 20
Zn1 Zn3 3.151(3) .
Zn3 O2 1.893(5) 2_575
Zn3 O1 2.047(5) 2_575
Zn2 O4 1.906(4) 14
Zn2 O3 2.037(4) 14
Zn2 Zn2 3.143(3) 29
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
Zn2 O4 C1 O4 19.1(17) . 18
Zn2 O4 C1 C4 -173.0(5) . .
Zn3 O1 C3 C3 106.1(5) . 20
C3 O1 C3 O5B -81.0(11) 20 .
Zn3 O1 C3 O5B 25.1(13) . .
C3 O1 C3 C6 88.3(9) 20 .
Zn3 O1 C3 C6 -165.6(7) . .
C3 O1 C3 O5B -38.1(7) 20 20
Zn3 O1 C3 O5B 68.0(8) . 20
C3 O1 C3 C6 46.4(7) 20 20
Zn3 O1 C3 C6 152.5(5) . 20
O4 C1 C4 C30A 28.0(10) 18 18
O4 C1 C4 C30A -142.5(8) . 18
O4 C1 C4 C30A 142.5(8) 18 .
O4 C1 C4 C30A -28.0(10) . .
O4 C1 C4 C30B -27.8(11) 18 18
O4 C1 C4 C30B 161.7(9) . 18
O4 C1 C4 C30B -161.7(9) 18 .
O4 C1 C4 C30B 27.8(11) . .
Zn2 O3 C5 O3 8.7(15) . 18
Zn2 O3 C5 C2 -176.0(6) . .
C16A C2 C5 O3 21.3(13) . 18
C16A C2 C5 O3 154.5(10) 18 18
C16B C2 C5 O3 -26.2(12) . 18
C16B C2 C5 O3 -158.0(8) 18 18
C16A C2 C5 O3 -154.5(10) . .
C16A C2 C5 O3 -21.3(13) 18 .
C16B C2 C5 O3 158.0(8) . .
C16B C2 C5 O3 26.2(12) 18 .
C3 C3 C6 C6 0.0 20 20
O5B C3 C6 C6 100.3(9) . 20
O1 C3 C6 C6 -70.0(7) . 20
O5B C3 C6 C6 48.1(7) 20 20
C3 C3 C6 C11 -120.9(9) 20 .
O5B C3 C6 C11 -20.6(16) . .
O1 C3 C6 C11 169.1(8) . .
O5B C3 C6 C11 -72.8(12) 20 .
C6 C3 C6 C11 -120.9(9) 20 .
C3 C3 C6 C12 53.8(11) 20 .
O5B C3 C6 C12 154.1(10) . .
O1 C3 C6 C12 -16.2(16) . .
O5B C3 C6 C12 101.8(13) 20 .
C6 C3 C6 C12 53.8(11) 20 .
O5B C3 C6 C3 100.3(9) . 20
O1 C3 C6 C3 -70.0(7) . 20
O5B C3 C6 C3 48.1(7) 20 20
C6 C3 C6 C3 0.0 20 20
Zn3 O2 C7 C7 -102.9(4) . 19_575
C7 O2 C7 O6B 84.6(12) 19_575 .
Zn3 O2 C7 O6B -18.3(14) . .
C7 O2 C7 C8 -87.3(9) 19_575 .
Zn3 O2 C7 C8 169.8(6) . .
C7 O2 C7 O6B 34.6(7) 19_575 19_575
Zn3 O2 C7 O6B -68.4(7) . 19_575
C7 O2 C7 C8 -47.0(6) 19_575 19_575
Zn3 O2 C7 C8 -149.9(4) . 19_575
C7 C7 C8 C8 0.006(1) 19_575 19_575
O6B C7 C8 C8 -103.4(8) . 19_575
O2 C7 C8 C8 70.1(8) . 19_575
O6B C7 C8 C8 -46.8(6) 19_575 19_575
C7 C7 C8 C27 120.4(9) 19_575 .
O6B C7 C8 C27 16.9(14) . .
O2 C7 C8 C27 -169.5(8) . .
O6B C7 C8 C27 73.6(11) 19_575 .
C8 C7 C8 C27 120.4(9) 19_575 .
C7 C7 C8 C26 -58.2(7) 19_575 .
O6B C7 C8 C26 -161.7(8) . .
O2 C7 C8 C26 11.9(13) . .
O6B C7 C8 C26 -105.0(8) 19_575 .
C8 C7 C8 C26 -58.2(7) 19_575 .
O6B C7 C8 C7 -103.4(8) . 19_575
O2 C7 C8 C7 70.1(8) . 19_575
O6B C7 C8 C7 -46.8(6) 19_575 19_575
C8 C7 C8 C7 -0.006(1) 19_575 19_575
C10 N2 C10 C19 -0.004(5) 2_575 .
Zn1 N2 C10 C19 180.000(3) . .
C6 C6 C12 C14 -110.1(11) 20 .
C11 C6 C12 C14 1.0(17) . .
C3 C6 C12 C14 -173.4(10) . .
C3 C6 C12 C14 -147.7(9) 20 .
C11 C6 C12 C6 111.1(9) . 20
C3 C6 C12 C6 -63.3(13) . 20
C3 C6 C12 C6 -37.7(9) 20 20
C6 C12 C14 C13 -6.6(16) . .
C6 C12 C14 C13 -71.9(10) 20 .
C6 C12 C14 C13 71.9(10) . 20
C6 C12 C14 C13 6.6(16) 20 20
C13 C13 C14 C12 175.5(15) 8_565 .
C15 C13 C14 C12 8.5(17) . .
C13 C13 C14 C12 110.2(13) 20 .
C13 C13 C14 C13 65.3(19) 8_565 20
C15 C13 C14 C13 -101.8(12) . 20
C13 C13 C15 C11 -172.3(13) 8_565 .
C14 C13 C15 C11 -6(2) . .
C13 C13 C15 C11 -65.9(16) 20 .
C13 C13 C15 N4 13(2) 8_565 .
C14 C13 C15 N4 179.1(14) . .
C13 C13 C15 N4 119.1(14) 20 .
C19 C20 C19 C10 0.003(5) 2_575 .
C20 C20 C19 C10 179.996(4) 17_575 .
N2 C10 C19 C20 0.000(6) . .
C28 C29 C28 C21 0.003(2) 2_575 .
C29 C29 C28 C21 179.997(2) 17_576 .
C8 C8 C26 C35 103.3(6) 19_575 .
C27 C8 C26 C35 -4.8(14) . .
C7 C8 C26 C35 173.5(7) . .
C7 C8 C26 C35 147.3(6) 19_575 .
C27 C8 C26 C8 -108.1(11) . 19_575
C7 C8 C26 C8 70.2(9) . 19_575
C7 C8 C26 C8 44.1(6) 19_575 19_575
C8 C8 C27 C34 -84.0(11) 19_575 .
C26 C8 C27 C34 -3.7(18) . .
C7 C8 C27 C34 178.0(11) . .
C7 C8 C27 C34 -148.0(11) 19_575 .
N5 O7 N5 O8 -81(3) 19_565 .
N5 O7 N5 C17A 92.0(17) 19_565 .
C8 C26 C35 C36 -14.4(11) 19_575 19_575
C8 C26 C35 C36 -72.4(9) . 19_575
C8 C26 C35 C36 72.4(9) 19_575 .
C8 C26 C35 C36 14.4(11) . .
C11 C15 N4 O10 50(3) . .
C13 C15 N4 O10 -134(3) . .
C11 C15 N4 O9 -161(2) . .
C13 C15 N4 O9 15(3) . .
C16A C2 C16A C17A 37(2) 18 .
C16B C2 C16A C17A -89.2(17) . .
C16B C2 C16A C17A -5(2) 18 .
C5 C2 C16A C17A 176.0(11) . .
C2 C16A C17A C18 9(2) . .
C2 C16A C17A N5 -173.0(13) . .
C17A C18 C17A C16A -50.0(15) 18 .
C17B C18 C17A C16A -8.4(16) 18 .
C17B C18 C17A C16A 75.1(14) . .
C18 C18 C17A C16A 167.7(9) 19_565 .
C17A C18 C17A N5 132.7(10) 18 .
C17B C18 C17A N5 174.4(12) 18 .
C17B C18 C17A N5 -102.1(16) . .
C18 C18 C17A N5 -9.6(15) 19_565 .
O7 N5 C17A C16A 155.6(14) . .
O8 N5 C17A C16A -32(2) . .
O7 N5 C17A C18 -27.0(19) . .
O8 N5 C17A C18 146(2) . .
C22A N3 C22A C23A 7.4(13) 14 .
C22B N3 C22A C23A 80(2) 14 .
C22B N3 C22A C23A -44.4(19) . .
Zn2 N3 C22A C23A -172.5(13) . .
C22B N3 C22A C22A 72.8(11) 14 14
C22B N3 C22A C22A -51.9(9) . 14
Zn2 N3 C22A C22A -179.994(1) . 14
C23A C24 C23A C22A 4.8(8) 14 .
C23B C24 C23A C22A -68.9(12) . .
C23B C24 C23A C22A 53.9(12) 14 .
C24 C24 C23A C22A -175.2(8) 11 .
N3 C22A C23A C24 -14(2) . .
C22A C22A C23A C24 -9.5(16) 14 .
C30A C4 C30A C31A -61.9(15) 18 .
C30B C4 C30A C31A -16.4(17) 18 .
C30B C4 C30A C31A 71.8(13) . .
C1 C4 C30A C31A 174.8(10) . .
C4 C30A C31A C33 7.4(18) . .
C31B C33 C31A C30A -8(3) 18 .
C31B C33 C31A C30A -78(2) . .
C33 C33 C31A C30A -177.7(10) 3_655 .
C31A C33 C31A C30A 46(2) 18 .
C3 C3 O5B O5B -0.002(3) 20 20
O1 C3 O5B O5B 68.0(10) . 20
C6 C3 O5B O5B -100.8(10) . 20
C6 C3 O5B O5B -49.4(8) 20 20
O1 C3 O5B C3 68.0(10) . 20
C6 C3 O5B C3 -100.8(10) . 20
O5B C3 O5B C3 0.002(2) 20 20
C6 C3 O5B C3 -49.4(8) 20 20
C3 C3 O5B O6B -133.9(4) 20 .
O1 C3 O5B O6B -65.9(12) . .
C6 C3 O5B O6B 125.3(10) . .
O5B C3 O5B O6B -133.9(4) 20 .
C6 C3 O5B O6B 176.7(7) 20 .
C3 C3 O5B Zn1 -64.9(6) 20 .
O1 C3 O5B Zn1 3.1(14) . .
C6 C3 O5B Zn1 -165.7(8) . .
O5B C3 O5B Zn1 -64.9(6) 20 .
C6 C3 O5B Zn1 -114.3(9) 20 .
C7 C7 O6B O6B -0.003(6) 19_575 19_575
O2 C7 O6B O6B -71.1(11) . 19_575
C8 C7 O6B O6B 100.9(9) . 19_575
C8 C7 O6B O6B 53.5(7) 19_575 19_575
C7 C7 O6B O5B 138.1(5) 19_575 .
O2 C7 O6B O5B 67.0(14) . .
C8 C7 O6B O5B -121.0(9) . .
O6B C7 O6B O5B 138.1(5) 19_575 .
C8 C7 O6B O5B -168.4(6) 19_575 .
O2 C7 O6B C7 -71.1(11) . 19_575
C8 C7 O6B C7 100.9(9) . 19_575
O6B C7 O6B C7 0.003(5) 19_575 19_575
C8 C7 O6B C7 53.5(7) 19_575 19_575
C7 C7 O6B Zn1 57.3(5) 19_575 .
O2 C7 O6B Zn1 -13.8(15) . .
C8 C7 O6B Zn1 158.2(7) . .
O6B C7 O6B Zn1 57.3(5) 19_575 .
C8 C7 O6B Zn1 110.8(7) 19_575 .
O5B O5B O6B C7 -99.0(8) 20 .
C3 O5B O6B C7 1.8(11) . .
C3 O5B O6B C7 -30.4(12) 20 .
Zn1 O5B O6B C7 -116.1(8) . .
O5B O5B O6B O6B 7.8(6) 20 19_575
C3 O5B O6B O6B 108.6(7) . 19_575
C3 O5B O6B O6B 76.5(9) 20 19_575
Zn1 O5B O6B O6B -9.3(4) . 19_575
O5B O5B O6B C7 -66.2(10) 20 19_575
C3 O5B O6B C7 34.6(12) . 19_575
C3 O5B O6B C7 2.4(13) 20 19_575
Zn1 O5B O6B C7 -83.4(8) . 19_575
O5B O5B O6B Zn1 17.1(3) 20 .
C3 O5B O6B Zn1 117.9(7) . .
C3 O5B O6B Zn1 85.8(8) 20 .
C16A C2 C16B C17B 73.1(14) . .
C16A C2 C16B C17B 0.6(18) 18 .
C16B C2 C16B C17B -45.3(16) 18 .
C5 C2 C16B C17B -178.6(9) . .
C17A C18 C17B C16B -71.0(13) . .
C17A C18 C17B C16B -2.8(16) 18 .
C17B C18 C17B C16B 44.4(18) 18 .
C18 C18 C17B C16B 173.6(9) 19_565 .
C2 C16B C17B C18 -1.5(17) . .
C22A N3 C22B C23B -50.6(14) 14 14
C22A N3 C22B C23B 62.0(14) . 14
C22B N3 C22B C23B 13.9(9) 14 14
Zn2 N3 C22B C23B -166.1(9) . 14
C23A C24 C23B C22B 81.5(11) . 14
C23A C24 C23B C22B -38.6(11) 14 14
C23B C24 C23B C22B 9.8(6) 14 14
C24 C24 C23B C22B -170.2(6) 11 14
C30A C4 C30B C31B -21.1(19) 18 .
C30A C4 C30B C31B -87.4(16) . .
C30B C4 C30B C31B 35(2) 18 .
C1 C4 C30B C31B 170.2(14) . .
C31B C33 C31B C30B -66(3) 18 .
C33 C33 C31B C30B 174.2(18) 3_655 .
C31A C33 C31B C30B 63(2) . .
C31A C33 C31B C30B -16(4) 18 .
C33 C33 C31B C31B -120(2) 3_655 18
C31A C33 C31B C31B 128.9(15) . 18
C31A C33 C31B C31B 50.5(14) 18 18
C4 C30B C31B C33 20(3) . .
C4 C30B C31B C31B -19.0(11) . 18
C21 N1 C21 C28 -0.003(2) 2_575 .
Zn3 N1 C21 C28 180.000(1) . .
C29 C28 C21 N1 0.000(2) . .
C8 C27 C34 C36 -0.1(18) . .
C8 C27 C34 N6 -175(2) . .
C27 C34 C36 C35 14(2) . .
N6 C34 C36 C35 -179(5) . .
C27 C34 C36 C36 170.7(10) . 11_455
N6 C34 C36 C36 -22(6) . 11_455
C27 C34 C36 C36 69.7(13) . 19_575
N6 C34 C36 C36 -123(5) . 19_575
C26 C35 C36 C34 -21.3(19) . .
C36 C35 C36 C34 86.9(17) 19_575 .
C26 C35 C36 C36 -179.0(9) . 11_455
C36 C35 C36 C36 -70.8(12) 19_575 11_455
C26 C35 C36 C36 -108.2(10) . 19_575
C13 C15 C11 C6 1(2) . .
N4 C15 C11 C6 176.1(13) . .
C6 C6 C11 C15 78.6(10) 20 .
C3 C6 C11 C15 177.1(11) . .
C12 C6 C11 C15 2.5(16) . .
C3 C6 C11 C15 141.5(12) 20 .
C7 O6B Zn1 O6A -116(3) . .
O6B O6B Zn1 O6A -54(3) 19_575 .
O5B O6B Zn1 O6A 133(3) . .
C7 O6B Zn1 O6A -89(3) 19_575 .
C7 O6B Zn1 O6A 106(7) . 2_575
O6B O6B Zn1 O6A 168(7) 19_575 2_575
O5B O6B Zn1 O6A -5(7) . 2_575
C7 O6B Zn1 O6A 133(7) 19_575 2_575
C7 O6B Zn1 O6B 22.1(7) . 2_575
O6B O6B Zn1 O6B 84.61(8) 19_575 2_575
O5B O6B Zn1 O6B -88.6(3) . 2_575
C7 O6B Zn1 O6B 49.5(4) 19_575 2_575
C7 O6B Zn1 O6B -62.5(7) . 19_575
O5B O6B Zn1 O6B -173.2(3) . 19_575
C7 O6B Zn1 O6B -35.1(5) 19_575 19_575
C7 O6B Zn1 O6B 80.6(9) . 20
O6B O6B Zn1 O6B 143.1(4) 19_575 20
O5B O6B Zn1 O6B -30.1(6) . 20
C7 O6B Zn1 O6B 108.0(5) 19_575 20
C7 O6B Zn1 O5B -57.3(8) . 19_575
O6B O6B Zn1 O5B 5.2(2) 19_575 19_575
O5B O6B Zn1 O5B -168.0(5) . 19_575
C7 O6B Zn1 O5B -29.9(5) 19_575 19_575
C7 O6B Zn1 O5B -45.3(8) . 2_575
O6B O6B Zn1 O5B 17.2(2) 19_575 2_575
O5B O6B Zn1 O5B -156.0(5) . 2_575
C7 O6B Zn1 O5B -17.9(5) 19_575 2_575
C7 O6B Zn1 O5B 110.7(8) . .
O6B O6B Zn1 O5B 173.2(3) 19_575 .
C7 O6B Zn1 O5B 138.1(6) 19_575 .
C7 O6B Zn1 O5B 103.3(8) . 20
O6B O6B Zn1 O5B 165.8(2) 19_575 20
O5B O6B Zn1 O5B -7.42(17) . 20
C7 O6B Zn1 O5B 130.6(5) 19_575 20
C7 O6B Zn1 N2 -157.9(7) . .
O6B O6B Zn1 N2 -95.39(8) 19_575 .
O5B O6B Zn1 N2 91.4(3) . .
C7 O6B Zn1 N2 -130.5(4) 19_575 .
C7 O6B Zn1 Zn3 22.1(7) . .
O6B O6B Zn1 Zn3 84.61(8) 19_575 .
O5B O6B Zn1 Zn3 -88.6(3) . .
C7 O6B Zn1 Zn3 49.5(4) 19_575 .
O5B O5B Zn1 O6A 169(2) 20 .
C3 O5B Zn1 O6A -120(3) . .
C3 O5B Zn1 O6A -152(2) 20 .
O6B O5B Zn1 O6A -24(2) . .
O5B O5B Zn1 O6A 11(3) 20 2_575
C3 O5B Zn1 O6A 82(3) . 2_575
C3 O5B Zn1 O6A 50(3) 20 2_575
O6B O5B Zn1 O6A 178(3) . 2_575
O5B O5B Zn1 O6B -21.3(2) 20 2_575
C3 O5B Zn1 O6B 49.4(8) . 2_575
C3 O5B Zn1 O6B 17.5(6) 20 2_575
O6B O5B Zn1 O6B 145.7(4) . 2_575
O5B O5B Zn1 O6B -162.5(2) 20 19_575
C3 O5B Zn1 O6B -91.7(8) . 19_575
C3 O5B Zn1 O6B -123.6(5) 20 19_575
O6B O5B Zn1 O6B 4.51(18) . 19_575
O5B O5B Zn1 O6B -10.0(2) 20 20
C3 O5B Zn1 O6B 60.8(8) . 20
C3 O5B Zn1 O6B 28.9(5) 20 20
O6B O5B Zn1 O6B 157.0(5) . 20
O5B O5B Zn1 O6B -167.0(3) 20 .
C3 O5B Zn1 O6B -96.3(8) . .
C3 O5B Zn1 O6B -128.1(6) 20 .
O5B O5B Zn1 O5B -148.3(6) 20 19_575
C3 O5B Zn1 O5B -77.5(10) . 19_575
C3 O5B Zn1 O5B -109.4(6) 20 19_575
O6B O5B Zn1 O5B 18.7(7) . 19_575
O5B O5B Zn1 O5B -86.83(7) 20 2_575
C3 O5B Zn1 O5B -16.1(7) . 2_575
C3 O5B Zn1 O5B -48.0(4) 20 2_575
O6B O5B Zn1 O5B 80.2(3) . 2_575
C3 O5B Zn1 O5B 70.7(8) . 20
C3 O5B Zn1 O5B 38.9(5) 20 20
O6B O5B Zn1 O5B 167.0(3) . 20
O5B O5B Zn1 N2 93.16(7) 20 .
C3 O5B Zn1 N2 163.9(7) . .
C3 O5B Zn1 N2 132.0(4) 20 .
O6B O5B Zn1 N2 -99.9(3) . .
O5B O5B Zn1 Zn3 -86.84(7) 20 .
C3 O5B Zn1 Zn3 -16.1(7) . .
C3 O5B Zn1 Zn3 -48.0(4) 20 .
O6B O5B Zn1 Zn3 80.1(3) . .
C10 N2 Zn1 O6A -90.000(4) . .
C10 N2 Zn1 O6A 90.004(4) 2_575 .
C10 N2 Zn1 O6A 89.995(4) . 2_575
C10 N2 Zn1 O6A -90.000(4) 2_575 2_575
C10 N2 Zn1 O6B 111.44(19) . 2_575
C10 N2 Zn1 O6B -68.56(19) 2_575 2_575
C10 N2 Zn1 O6B -111.44(19) . 19_575
C10 N2 Zn1 O6B 68.57(19) 2_575 19_575
C10 N2 Zn1 O6B 68.56(19) . 20
C10 N2 Zn1 O6B -111.44(19) 2_575 20
C10 N2 Zn1 O6B -68.56(19) . .
C10 N2 Zn1 O6B 111.44(19) 2_575 .
C10 N2 Zn1 O5B -162.3(2) . 19_575
C10 N2 Zn1 O5B 17.7(2) 2_575 19_575
C10 N2 Zn1 O5B 162.3(2) . 2_575
C10 N2 Zn1 O5B -17.7(2) 2_575 2_575
C10 N2 Zn1 O5B -17.7(2) . .
C10 N2 Zn1 O5B 162.3(2) 2_575 .
C10 N2 Zn1 O5B 17.7(2) . 20
C10 N2 Zn1 O5B -162.3(2) 2_575 20
C10 N2 Zn1 Zn3 0(38) . .
C10 N2 Zn1 Zn3 180(69) 2_575 .
C7 O2 Zn3 O2 -24.2(6) 19_575 2_575
C7 O2 Zn3 O2 24.2(6) . 2_575
C7 O2 Zn3 O1 52.4(6) 19_575 2_575
C7 O2 Zn3 O1 100.7(6) . 2_575
C7 O2 Zn3 O1 -100.7(6) 19_575 .
C7 O2 Zn3 O1 -52.4(6) . .
C7 O2 Zn3 N1 155.8(6) 19_575 .
C7 O2 Zn3 N1 -155.8(6) . .
C7 O2 Zn3 Zn1 -24.2(6) 19_575 .
C7 O2 Zn3 Zn1 24.2(6) . .
C3 O1 Zn3 O2 53.4(6) . .
C3 O1 Zn3 O2 105.8(6) 20 .
C3 O1 Zn3 O2 -105.8(6) . 2_575
C3 O1 Zn3 O2 -53.4(6) 20 2_575
C3 O1 Zn3 O1 -26.2(6) . 2_575
C3 O1 Zn3 O1 26.2(6) 20 2_575
C3 O1 Zn3 N1 153.8(6) . .
C3 O1 Zn3 N1 -153.8(6) 20 .
C3 O1 Zn3 Zn1 -26.2(6) . .
C3 O1 Zn3 Zn1 26.2(6) 20 .
C21 N1 Zn3 O2 180.000(1) . .
C21 N1 Zn3 O2 0.004(1) 2_575 .
C21 N1 Zn3 O2 0.002(1) . 2_575
C21 N1 Zn3 O2 -179.994(1) 2_575 2_575
C21 N1 Zn3 O1 -89.998(1) . 2_575
C21 N1 Zn3 O1 90.006(2) 2_575 2_575
C21 N1 Zn3 O1 90.000(1) . .
C21 N1 Zn3 O1 -89.996(1) 2_575 .
C21 N1 Zn3 Zn1 0(38) . .
C21 N1 Zn3 Zn1 0(36) 2_575 .
O6A Zn1 Zn3 O2 0.0 . .
O6A Zn1 Zn3 O2 180.0 2_575 .
O6B Zn1 Zn3 O2 158.56(19) 2_575 .
O6B Zn1 Zn3 O2 21.44(19) 19_575 .
O6B Zn1 Zn3 O2 -158.56(19) 20 .
O6B Zn1 Zn3 O2 -21.44(19) . .
O5B Zn1 Zn3 O2 72.3(2) 19_575 .
O5B Zn1 Zn3 O2 107.7(2) 2_575 .
O5B Zn1 Zn3 O2 -72.3(2) . .
O5B Zn1 Zn3 O2 -107.7(2) 20 .
N2 Zn1 Zn3 O2 -90(100) . .
O6A Zn1 Zn3 O2 180.0 . 2_575
O6A Zn1 Zn3 O2 0.0 2_575 2_575
O6B Zn1 Zn3 O2 -21.44(19) 2_575 2_575
O6B Zn1 Zn3 O2 -158.56(19) 19_575 2_575
O6B Zn1 Zn3 O2 21.44(19) 20 2_575
O6B Zn1 Zn3 O2 158.56(19) . 2_575
O5B Zn1 Zn3 O2 -107.7(2) 19_575 2_575
O5B Zn1 Zn3 O2 -72.3(2) 2_575 2_575
O5B Zn1 Zn3 O2 107.7(2) . 2_575
O5B Zn1 Zn3 O2 72.3(2) 20 2_575
N2 Zn1 Zn3 O2 90(100) . 2_575
O6A Zn1 Zn3 O1 -90.002(1) . 2_575
O6A Zn1 Zn3 O1 90.002(1) 2_575 2_575
O6B Zn1 Zn3 O1 68.56(19) 2_575 2_575
O6B Zn1 Zn3 O1 -68.56(19) 19_575 2_575
O6B Zn1 Zn3 O1 111.44(19) 20 2_575
O6B Zn1 Zn3 O1 -111.44(19) . 2_575
O5B Zn1 Zn3 O1 -17.7(2) 19_575 2_575
O5B Zn1 Zn3 O1 17.7(2) 2_575 2_575
O5B Zn1 Zn3 O1 -162.3(2) . 2_575
O5B Zn1 Zn3 O1 162.3(2) 20 2_575
N2 Zn1 Zn3 O1 180(100) . 2_575
O6A Zn1 Zn3 O1 90.0 . .
O6A Zn1 Zn3 O1 -90.0 2_575 .
O6B Zn1 Zn3 O1 -111.44(19) 2_575 .
O6B Zn1 Zn3 O1 111.44(19) 19_575 .
O6B Zn1 Zn3 O1 -68.56(19) 20 .
O6B Zn1 Zn3 O1 68.56(19) . .
O5B Zn1 Zn3 O1 162.3(2) 19_575 .
O5B Zn1 Zn3 O1 -162.3(2) 2_575 .
O5B Zn1 Zn3 O1 17.7(2) . .
O5B Zn1 Zn3 O1 -17.7(2) 20 .
N2 Zn1 Zn3 O1 0(100) . .
O6A Zn1 Zn3 N1 0(100) . .
O6A Zn1 Zn3 N1 0(53) 2_575 .
O6B Zn1 Zn3 N1 0(36) 2_575 .
O6B Zn1 Zn3 N1 0(100) 19_575 .
O6B Zn1 Zn3 N1 0(84) 20 .
O6B Zn1 Zn3 N1 0(100) . .
O5B Zn1 Zn3 N1 0(100) 19_575 .
O5B Zn1 Zn3 N1 0(100) 2_575 .
O5B Zn1 Zn3 N1 0(100) . .
O5B Zn1 Zn3 N1 0(100) 20 .
N2 Zn1 Zn3 N1 0(100) . .
C1 O4 Zn2 O4 -7.5(7) . 14
C1 O4 Zn2 O3 69.9(7) . 14
C1 O4 Zn2 O3 -85.8(7) . .
C1 O4 Zn2 N3 172.5(7) . .
C1 O4 Zn2 Zn2 -7.5(7) . 29
C5 O3 Zn2 O4 -82.2(7) . 14
C5 O3 Zn2 O4 75.4(7) . .
C5 O3 Zn2 O3 -3.9(7) . 14
C5 O3 Zn2 N3 176.1(7) . .
C5 O3 Zn2 Zn2 -3.9(7) . 29
C22A N3 Zn2 O4 177.6(11) 14 14
C22A N3 Zn2 O4 -2.4(11) . 14
C22B N3 Zn2 O4 66.2(7) 14 14
C22B N3 Zn2 O4 -113.8(7) . 14
C22A N3 Zn2 O4 -2.4(11) 14 .
C22A N3 Zn2 O4 177.6(11) . .
C22B N3 Zn2 O4 -113.8(7) 14 .
C22B N3 Zn2 O4 66.2(7) . .
C22A N3 Zn2 O3 89.9(10) 14 14
C22A N3 Zn2 O3 -90.1(10) . 14
C22B N3 Zn2 O3 -21.5(7) 14 14
C22B N3 Zn2 O3 158.5(7) . 14
C22A N3 Zn2 O3 -90.1(10) 14 .
C22A N3 Zn2 O3 89.9(10) . .
C22B N3 Zn2 O3 158.5(7) 14 .
C22B N3 Zn2 O3 -21.5(7) . .
C22A N3 Zn2 Zn2 52.3(19) 14 29
C22A N3 Zn2 Zn2 -127.7(19) . 29
C22B N3 Zn2 Zn2 -59.1(18) 14 29
C22B N3 Zn2 Zn2 120.9(18) . 29
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1004 407 ' '
2 0.500 0.000 0.500 1004 407 ' '
3 0.432 0.137 -0.005 1625 767 ' '
4 -0.006 0.363 0.082 1626 756 ' '
5 0.500 0.500 0.000 1004 407 ' '
6 0.000 0.500 0.500 1004 407 ' '
7 0.067 0.637 -0.005 1625 767 ' '
8 0.494 0.863 0.082 1625 756 ' '
