#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016508.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_7016508
loop_
_publ_author_name
'Liu, Xiao-Min'
'Xie, Lin-Hua'
'Lin, Jian-Bin'
'Lin, Rui-Biao'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Flexible porous coordination polymers constructed from
 1,2-bis(4-pyridyl)hydrazine via solvothermal in situ reduction of
 4,4'-azopyridine.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8549
_journal_page_last               8554
_journal_paper_doi               10.1039/c1dt10682a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C29 H29 N4 O10.5 Zn2'
_chemical_formula_weight         732.30
_chemical_name_systematic
;
?
;
_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                110.788(12)
_cell_angle_beta                 93.326(13)
_cell_angle_gamma                90.408(12)
_cell_formula_units_Z            4
_cell_length_a                   10.877(7)
_cell_length_b                   17.619(12)
_cell_length_c                   20.499(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3665(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28005
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0544
_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)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                7436
_reflns_number_total             14215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10682a.txt
_cod_data_source_block           2a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H29 N4 O10.50 Zn2'
_cod_database_code               7016508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.81675(5) 0.56118(4) 0.77262(3) 0.02770(16) Uani 1 1 d .
Zn2 Zn 0.82175(5) 0.44178(3) 0.84484(3) 0.02797(16) Uani 1 1 d .
Zn3 Zn 0.85660(5) 0.06026(4) 0.27563(3) 0.02762(16) Uani 1 1 d .
Zn4 Zn 0.86766(5) -0.05801(4) 0.34917(3) 0.02795(16) Uani 1 1 d .
C1 C 0.8203(5) 0.6204(3) 0.9272(3) 0.0356(14) Uani 1 1 d .
C2 C 0.8198(5) 0.6876(3) 0.9965(3) 0.0344(13) Uani 1 1 d .
C3 C 0.8009(5) 0.7669(3) 1.0024(3) 0.0440(16) Uani 1 1 d .
H3A H 0.7833 0.7787 0.9622 0.053 Uiso 1 1 calc R
C4 C 0.8072(5) 0.8274(3) 1.0646(3) 0.0442(16) Uani 1 1 d .
H4B H 0.7951 0.8804 1.0669 0.053 Uiso 1 1 calc R
C5 C 0.8314(5) 0.8121(3) 1.1253(3) 0.0365(14) Uani 1 1 d .
C6 C 0.8464(5) 0.7332(3) 1.1211(3) 0.0419(15) Uani 1 1 d .
H6A H 0.8603 0.7219 1.1618 0.050 Uiso 1 1 calc R
C7 C 0.8411(5) 0.6704(3) 1.0571(3) 0.0406(15) Uani 1 1 d .
H7A H 0.8518 0.6172 1.0547 0.049 Uiso 1 1 calc R
C8 C 0.8436(5) 0.8796(3) 1.1954(3) 0.0352(14) Uani 1 1 d .
C9 C 0.5838(5) 0.5008(3) 0.8042(3) 0.0335(13) Uani 1 1 d .
C10 C 0.4457(5) 0.5023(3) 0.8055(3) 0.0368(14) Uani 1 1 d .
C11 C 0.3805(6) 0.5586(4) 0.7860(4) 0.065(2) Uani 1 1 d .
H11A H 0.4229 0.5954 0.7716 0.078 Uiso 1 1 calc R
C12 C 0.2557(5) 0.5615(4) 0.7872(4) 0.062(2) Uani 1 1 d .
H12A H 0.2138 0.6000 0.7737 0.075 Uiso 1 1 calc R
C13 C 0.1916(5) 0.5084(3) 0.8082(3) 0.0371(14) Uani 1 1 d .
C14 C 0.2546(6) 0.4543(4) 0.8289(4) 0.067(2) Uani 1 1 d .
H14A H 0.2120 0.4187 0.8444 0.081 Uiso 1 1 calc R
C15 C 0.3800(5) 0.4509(4) 0.8275(4) 0.073(3) Uani 1 1 d .
H15A H 0.4211 0.4128 0.8418 0.087 Uiso 1 1 calc R
C16 C 0.0546(5) 0.5117(4) 0.8098(3) 0.0414(15) Uani 1 1 d .
C17 C 0.8287(5) 0.3802(3) 0.6942(3) 0.0338(13) Uani 1 1 d .
C18 C 0.8429(5) 0.3140(3) 0.6266(3) 0.0368(14) Uani 1 1 d .
C19 C 0.8511(6) 0.3301(3) 0.5656(3) 0.0498(17) Uani 1 1 d .
H19A H 0.8469 0.3834 0.5674 0.060 Uiso 1 1 calc R
C20 C 0.8652(6) 0.2688(4) 0.5023(3) 0.0508(17) Uani 1 1 d .
H20A H 0.8739 0.2812 0.4623 0.061 Uiso 1 1 calc R
C21 C 0.8662(5) 0.1888(3) 0.4986(3) 0.0398(14) Uani 1 1 d .
C22 C 0.8608(5) 0.1721(3) 0.5600(3) 0.0416(15) Uani 1 1 d .
H22A H 0.8649 0.1188 0.5584 0.050 Uiso 1 1 calc R
C23 C 0.8494(5) 0.2334(3) 0.6222(3) 0.0403(15) Uani 1 1 d .
H23A H 0.8459 0.2212 0.6627 0.048 Uiso 1 1 calc R
C24 C 0.8723(5) 0.1212(4) 0.4292(3) 0.0383(14) Uani 1 1 d .
C25 C 0.8432(5) 0.3944(3) 0.9697(3) 0.0412(15) Uani 1 1 d .
H25A H 0.8401 0.4501 0.9934 0.049 Uiso 1 1 calc R
C26 C 0.8595(5) 0.3462(4) 1.0082(3) 0.0472(16) Uani 1 1 d .
H26A H 0.8672 0.3686 1.0568 0.057 Uiso 1 1 calc R
C27 C 0.8645(5) 0.2633(4) 0.9742(3) 0.0454(16) Uani 1 1 d .
C28 C 0.8487(6) 0.2324(3) 0.9015(3) 0.0497(17) Uani 1 1 d .
H28A H 0.8490 0.1767 0.8772 0.060 Uiso 1 1 calc R
C29 C 0.8328(5) 0.2853(4) 0.8662(3) 0.0440(15) Uani 1 1 d .
H29A H 0.8227 0.2643 0.8177 0.053 Uiso 1 1 calc R
C30 C 0.9060(6) 0.2056(4) 1.1216(3) 0.0513(18) Uani 1 1 d .
C31 C 0.8167(6) 0.1477(4) 1.1088(3) 0.0541(19) Uani 1 1 d .
H31A H 0.7667 0.1326 1.0676 0.065 Uiso 1 1 calc R
C32 C 0.8001(6) 0.1118(4) 1.1561(3) 0.057(2) Uani 1 1 d .
H32A H 0.7392 0.0711 1.1451 0.068 Uiso 1 1 calc R
C33 C 0.9481(6) 0.1909(4) 1.2316(3) 0.059(2) Uani 1 1 d .
H33A H 0.9934 0.2069 1.2744 0.071 Uiso 1 1 calc R
C34 C 0.9698(6) 0.2294(4) 1.1874(3) 0.064(2) Uani 1 1 d .
H34A H 1.0275 0.2721 1.2004 0.077 Uiso 1 1 calc R
C35 C 0.6271(5) 0.0065(4) 0.3075(3) 0.0432(16) Uani 1 1 d .
C36 C 0.4886(5) 0.0052(4) 0.3082(3) 0.0425(16) Uani 1 1 d .
C37 C 0.4181(5) 0.0548(4) 0.2844(3) 0.058(2) Uani 1 1 d .
H37A H 0.4564 0.0901 0.2668 0.070 Uiso 1 1 calc R
C38 C 0.2897(5) 0.0540(4) 0.2858(4) 0.063(2) Uani 1 1 d .
H38A H 0.2434 0.0894 0.2706 0.076 Uiso 1 1 calc R
C39 C 0.2333(5) 0.0007(4) 0.3098(3) 0.0399(15) Uani 1 1 d .
C40 C 0.3016(6) -0.0493(4) 0.3323(4) 0.072(2) Uani 1 1 d .
H40A H 0.2630 -0.0858 0.3486 0.087 Uiso 1 1 calc R
C41 C 0.4298(6) -0.0474(4) 0.3315(4) 0.074(2) Uani 1 1 d .
H41A H 0.4756 -0.0827 0.3472 0.088 Uiso 1 1 calc R
C42 C 0.0976(6) 0.0005(4) 0.3116(3) 0.0433(15) Uani 1 1 d .
C43 C 0.8375(5) -0.1088(4) 0.4694(3) 0.0428(15) Uani 1 1 d .
H43A H 0.8462 -0.0533 0.4945 0.051 Uiso 1 1 calc R
C44 C 0.8143(6) -0.1588(4) 0.5058(3) 0.0597(19) Uani 1 1 d .
H44A H 0.8095 -0.1380 0.5540 0.072 Uiso 1 1 calc R
C45 C 0.7984(7) -0.2400(4) 0.4692(4) 0.062(2) Uani 1 1 d .
C46 C 0.8151(7) -0.2699(4) 0.3957(4) 0.071(2) Uani 1 1 d .
H46A H 0.8102 -0.3253 0.3700 0.085 Uiso 1 1 calc R
C47 C 0.8382(6) -0.2156(4) 0.3644(3) 0.0505(17) Uani 1 1 d .
H47A H 0.8473 -0.2348 0.3165 0.061 Uiso 1 1 calc R
C48 C 0.7502(7) -0.3036(5) 0.6109(4) 0.065(2) Uani 1 1 d .
C49 C 0.6757(7) -0.2874(5) 0.6676(4) 0.081(3) Uani 1 1 d .
H49A H 0.6090 -0.2536 0.6721 0.097 Uiso 1 1 calc R
C50 C 0.7041(7) -0.3231(4) 0.7170(4) 0.074(2) Uani 1 1 d .
H50A H 0.6549 -0.3131 0.7547 0.088 Uiso 1 1 calc R
C51 C 0.8672(6) -0.3824(4) 0.6584(3) 0.0498(17) Uani 1 1 d .
H51A H 0.9338 -0.4162 0.6544 0.060 Uiso 1 1 calc R
C52 C 0.8484(6) -0.3491(4) 0.6084(3) 0.0579(19) Uani 1 1 d .
H52A H 0.9027 -0.3578 0.5732 0.070 Uiso 1 1 calc R
N1 N 0.8313(4) 0.3670(3) 0.8994(2) 0.0332(11) Uani 1 1 d .
N2 N 0.8878(5) 0.2110(3) 1.0091(3) 0.0567(15) Uani 1 1 d .
H2A H 0.8739 0.1596 0.9888 0.068 Uiso 1 1 calc R
N3 N 0.9340(5) 0.2430(3) 1.0773(3) 0.0689(19) Uani 1 1 d .
H3B H 0.9801 0.2863 1.0914 0.083 Uiso 1 1 calc R
N4 N 0.8638(4) 0.1301(3) 1.2165(2) 0.0360(12) Uani 1 1 d .
N5 N 0.8485(4) -0.1345(3) 0.4001(2) 0.0364(11) Uani 1 1 d .
N6 N 0.7691(7) -0.2976(4) 0.4993(4) 0.098(2) Uani 1 1 d .
H6B H 0.7834 -0.3483 0.4794 0.118 Uiso 1 1 calc R
N7 N 0.7162(6) -0.2682(4) 0.5625(4) 0.091(2) Uani 1 1 d .
H7B H 0.6644 -0.2297 0.5714 0.109 Uiso 1 1 calc R
N8 N 0.7994(4) -0.3710(3) 0.7119(2) 0.0377(12) Uani 1 1 d .
O1 O 0.8313(4) 0.6405(2) 0.87415(19) 0.0474(11) Uani 1 1 d .
O2 O 0.8120(4) 0.5487(2) 0.92521(19) 0.0455(11) Uani 1 1 d .
O3 O 0.8443(4) 0.9506(2) 1.1950(2) 0.0586(13) Uani 1 1 d .
O4 O 0.8531(4) 0.8623(2) 1.2490(2) 0.0481(11) Uani 1 1 d .
O5 O 0.6363(3) 0.5505(2) 0.7845(2) 0.0506(12) Uani 1 1 d .
O6 O 0.6365(3) 0.4496(2) 0.8251(2) 0.0483(11) Uani 1 1 d .
O7 O 0.0035(3) 0.4720(3) 0.8407(2) 0.0543(12) Uani 1 1 d .
O8 O 0.0010(4) 0.5539(3) 0.7794(2) 0.0559(12) Uani 1 1 d .
O9 O 0.8134(4) 0.4500(2) 0.69399(19) 0.0513(11) Uani 1 1 d .
O10 O 0.8319(4) 0.3614(2) 0.74738(19) 0.0496(11) Uani 1 1 d .
O11 O 0.8673(4) 0.1391(2) 0.3750(2) 0.0592(13) Uani 1 1 d .
O12 O 0.8770(4) 0.0499(2) 0.4291(2) 0.0501(11) Uani 1 1 d .
O13 O 0.6733(4) 0.0528(3) 0.2810(3) 0.0657(14) Uani 1 1 d .
O14 O 0.6839(4) -0.0378(3) 0.3333(2) 0.0568(13) Uani 1 1 d .
O15 O 0.0401(4) 0.0424(3) 0.2844(2) 0.0602(13) Uani 1 1 d .
O16 O 0.0511(3) -0.0446(2) 0.3405(2) 0.0523(12) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Zn1 O8 163.48(16) . 1_655
O5 Zn1 N8 96.65(17) . 1_565
O8 Zn1 N8 99.85(18) 1_655 1_565
O5 Zn1 O9 91.39(18) . .
O8 Zn1 O9 87.33(18) 1_655 .
N8 Zn1 O9 97.46(18) 1_565 .
O5 Zn1 O1 87.15(17) . .
O8 Zn1 O1 87.33(18) 1_655 .
N8 Zn1 O1 106.62(18) 1_565 .
O9 Zn1 O1 155.89(15) . .
O5 Zn1 Zn2 79.66(11) . .
O8 Zn1 Zn2 84.11(12) 1_655 .
N8 Zn1 Zn2 171.45(14) 1_565 .
O9 Zn1 Zn2 75.04(12) . .
O1 Zn1 Zn2 81.03(12) . .
O10 Zn2 N1 100.29(18) . .
O10 Zn2 O2 160.69(16) . .
N1 Zn2 O2 98.99(18) . .
O10 Zn2 O6 89.52(17) . .
N1 Zn2 O6 103.69(16) . .
O2 Zn2 O6 87.05(17) . .
O10 Zn2 O7 86.97(17) . 1_655
N1 Zn2 O7 103.34(17) . 1_655
O2 Zn2 O7 87.48(17) . 1_655
O6 Zn2 O7 152.93(16) . 1_655
O10 Zn2 Zn1 83.08(12) . .
N1 Zn2 Zn1 176.02(13) . .
O2 Zn2 Zn1 77.61(12) . .
O6 Zn2 Zn1 78.33(11) . .
O7 Zn2 Zn1 74.60(12) 1_655 .
O13 Zn3 O11 88.50(19) . .
O13 Zn3 N4 99.65(18) . 1_554
O11 Zn3 N4 104.92(19) . 1_554
O13 Zn3 O15 162.57(17) . 1_655
O11 Zn3 O15 89.40(19) . 1_655
N4 Zn3 O15 97.61(17) 1_554 1_655
O13 Zn3 O3 88.4(2) . 1_544
O11 Zn3 O3 158.20(16) . 1_544
N4 Zn3 O3 96.88(18) 1_554 1_544
O15 Zn3 O3 87.19(19) 1_655 1_544
O13 Zn3 Zn4 85.24(12) . .
O11 Zn3 Zn4 81.07(13) . .
N4 Zn3 Zn4 172.26(14) 1_554 .
O15 Zn3 Zn4 77.34(12) 1_655 .
O3 Zn3 Zn4 77.17(12) 1_544 .
N5 Zn4 O12 101.13(19) . .
N5 Zn4 O4 99.95(18) . 1_544
O12 Zn4 O4 158.58(16) . 1_544
N5 Zn4 O16 107.21(17) . 1_655
O12 Zn4 O16 88.20(17) . 1_655
O4 Zn4 O16 89.20(17) 1_544 1_655
N5 Zn4 O14 98.30(17) . .
O12 Zn4 O14 87.63(18) . .
O4 Zn4 O14 85.60(18) 1_544 .
O16 Zn4 O14 154.49(17) 1_655 .
N5 Zn4 Zn3 171.49(13) . .
O12 Zn4 Zn3 77.43(13) . .
O4 Zn4 Zn3 81.16(12) 1_544 .
O16 Zn4 Zn3 81.20(12) 1_655 .
O14 Zn4 Zn3 73.32(11) . .
O2 C1 O1 124.6(5) . .
O2 C1 C2 118.5(5) . .
O1 C1 C2 117.0(5) . .
C3 C2 C7 118.5(5) . .
C3 C2 C1 122.1(5) . .
C7 C2 C1 119.4(5) . .
C4 C3 C2 121.7(5) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 120.8(5) . .
C3 C4 H4B 119.6 . .
C5 C4 H4B 119.6 . .
C6 C5 C4 118.7(5) . .
C6 C5 C8 119.8(5) . .
C4 C5 C8 121.5(5) . .
C5 C6 C7 121.0(5) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C6 C7 C2 119.3(5) . .
C6 C7 H7A 120.4 . .
C2 C7 H7A 120.4 . .
O4 C8 O3 124.5(5) . .
O4 C8 C5 119.0(5) . .
O3 C8 C5 116.5(5) . .
O5 C9 O6 125.3(5) . .
O5 C9 C10 118.1(5) . .
O6 C9 C10 116.6(5) . .
C15 C10 C11 117.2(5) . .
C15 C10 C9 122.3(5) . .
C11 C10 C9 120.5(5) . .
C12 C11 C10 121.5(6) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C13 120.3(6) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C14 C13 C12 118.7(5) . .
C14 C13 C16 120.9(5) . .
C12 C13 C16 120.4(5) . .
C13 C14 C15 121.2(5) . .
C13 C14 H14A 119.4 . .
C15 C14 H14A 119.4 . .
C10 C15 C14 121.1(5) . .
C10 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
O7 C16 O8 125.7(6) . .
O7 C16 C13 117.4(6) . .
O8 C16 C13 116.9(5) . .
O9 C17 O10 124.8(5) . .
O9 C17 C18 118.1(5) . .
O10 C17 C18 117.0(5) . .
C19 C18 C23 117.7(5) . .
C19 C18 C17 121.2(5) . .
C23 C18 C17 121.1(5) . .
C20 C19 C18 121.7(5) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.2 . .
C19 C20 C21 119.7(5) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C20 C21 C22 119.1(5) . .
C20 C21 C24 120.2(5) . .
C22 C21 C24 120.7(5) . .
C23 C22 C21 120.4(5) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C22 C23 C18 121.4(5) . .
C22 C23 H23A 119.3 . .
C18 C23 H23A 119.3 . .
O11 C24 O12 124.3(6) . .
O11 C24 C21 118.1(5) . .
O12 C24 C21 117.5(5) . .
N1 C25 C26 124.4(5) . .
N1 C25 H25A 117.8 . .
C26 C25 H25A 117.8 . .
C25 C26 C27 118.9(6) . .
C25 C26 H26A 120.6 . .
C27 C26 H26A 120.6 . .
N2 C27 C26 122.4(6) . .
N2 C27 C28 119.1(6) . .
C26 C27 C28 118.4(5) . .
C29 C28 C27 119.1(6) . .
C29 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
N1 C29 C28 122.6(5) . .
N1 C29 H29A 118.7 . .
C28 C29 H29A 118.7 . .
N3 C30 C31 124.8(6) . .
N3 C30 C34 119.0(5) . .
C31 C30 C34 116.2(5) . .
C30 C31 C32 119.7(6) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
N4 C32 C31 124.8(5) . .
N4 C32 H32A 117.6 . .
C31 C32 H32A 117.6 . .
N4 C33 C34 122.6(6) . .
N4 C33 H33A 118.7 . .
C34 C33 H33A 118.7 . .
C33 C34 C30 120.4(6) . .
C33 C34 H34A 119.8 . .
C30 C34 H34A 119.8 . .
O14 C35 O13 126.4(6) . .
O14 C35 C36 117.5(5) . .
O13 C35 C36 116.2(5) . .
C41 C36 C37 117.7(6) . .
C41 C36 C35 120.3(5) . .
C37 C36 C35 122.0(5) . .
C36 C37 C38 121.7(5) . .
C36 C37 H37A 119.1 . .
C38 C37 H37A 119.1 . .
C39 C38 C37 119.2(6) . .
C39 C38 H38A 120.4 . .
C37 C38 H38A 120.4 . .
C40 C39 C38 119.6(6) . .
C40 C39 C42 121.4(5) . .
C38 C39 C42 118.9(5) . .
C39 C40 C41 120.9(6) . .
C39 C40 H40A 119.6 . .
C41 C40 H40A 119.6 . .
C36 C41 C40 120.9(6) . .
C36 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
O15 C42 O16 125.8(6) . .
O15 C42 C39 117.9(5) . .
O16 C42 C39 116.2(5) . .
N5 C43 C44 124.4(6) . .
N5 C43 H43A 117.8 . .
C44 C43 H43A 117.8 . .
C45 C44 C43 118.2(6) . .
C45 C44 H44A 120.9 . .
C43 C44 H44A 120.9 . .
C44 C45 N6 124.1(7) . .
C44 C45 C46 118.8(6) . .
N6 C45 C46 117.0(7) . .
C47 C46 C45 118.6(6) . .
C47 C46 H46A 120.7 . .
C45 C46 H46A 120.7 . .
N5 C47 C46 122.6(6) . .
N5 C47 H47A 118.7 . .
C46 C47 H47A 118.7 . .
C52 C48 N7 125.2(7) . .
C52 C48 C49 118.8(6) . .
N7 C48 C49 116.0(7) . .
C50 C49 C48 118.3(7) . .
C50 C49 H49A 120.8 . .
C48 C49 H49A 120.8 . .
N8 C50 C49 121.8(7) . .
N8 C50 H50A 119.1 . .
C49 C50 H50A 119.1 . .
N8 C51 C52 125.6(6) . .
N8 C51 H51A 117.2 . .
C52 C51 H51A 117.2 . .
C48 C52 C51 118.4(6) . .
C48 C52 H52A 120.8 . .
C51 C52 H52A 120.8 . .
C25 N1 C29 116.5(5) . .
C25 N1 Zn2 122.6(4) . .
C29 N1 Zn2 120.8(4) . .
C27 N2 N3 118.1(5) . .
C27 N2 H2A 121.0 . .
N3 N2 H2A 121.0 . .
C30 N3 N2 119.1(5) . .
C30 N3 H3B 120.5 . .
N2 N3 H3B 120.5 . .
C32 N4 C33 116.0(5) . .
C32 N4 Zn3 122.2(4) . 1_556
C33 N4 Zn3 121.0(4) . 1_556
C43 N5 C47 117.3(5) . .
C43 N5 Zn4 122.4(4) . .
C47 N5 Zn4 120.2(4) . .
N7 N6 C45 116.1(7) . .
N7 N6 H6B 121.9 . .
C45 N6 H6B 121.9 . .
N6 N7 C48 116.8(7) . .
N6 N7 H7B 121.6 . .
C48 N7 H7B 121.6 . .
C51 N8 C50 116.9(5) . .
C51 N8 Zn1 121.9(4) . 1_545
C50 N8 Zn1 120.1(4) . 1_545
C1 O1 Zn1 124.6(4) . .
C1 O2 Zn2 131.0(4) . .
C8 O3 Zn3 130.7(4) . 1_566
C8 O4 Zn4 126.4(4) . 1_566
C9 O5 Zn1 128.0(4) . .
C9 O6 Zn2 127.2(4) . .
C16 O7 Zn2 132.5(4) . 1_455
C16 O8 Zn1 122.3(4) . 1_455
C17 O9 Zn1 132.3(4) . .
C17 O10 Zn2 123.9(4) . .
C24 O11 Zn3 126.3(4) . .
C24 O12 Zn4 130.8(4) . .
C35 O13 Zn3 120.7(4) . .
C35 O14 Zn4 134.3(4) . .
C42 O15 Zn3 130.9(4) . 1_455
C42 O16 Zn4 124.7(4) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.008(4) .
Zn1 O8 2.009(4) 1_655
Zn1 N8 2.011(4) 1_565
Zn1 O9 2.047(4) .
Zn1 O1 2.051(4) .
Zn1 Zn2 2.9703(17) .
Zn2 O10 2.007(4) .
Zn2 N1 2.008(4) .
Zn2 O2 2.024(4) .
Zn2 O6 2.047(4) .
Zn2 O7 2.058(4) 1_655
Zn3 O13 2.010(4) .
Zn3 O11 2.013(4) .
Zn3 N4 2.015(4) 1_554
Zn3 O15 2.031(4) 1_655
Zn3 O3 2.047(4) 1_544
Zn3 Zn4 2.9736(17) .
Zn4 N5 1.993(4) .
Zn4 O12 2.019(4) .
Zn4 O4 2.031(4) 1_544
Zn4 O16 2.033(4) 1_655
Zn4 O14 2.061(4) .
C1 O2 1.251(6) .
C1 O1 1.269(6) .
C1 C2 1.492(7) .
C2 C3 1.377(7) .
C2 C7 1.387(7) .
C3 C4 1.339(7) .
C3 H3A 0.9300 .
C4 C5 1.375(7) .
C4 H4B 0.9300 .
C5 C6 1.373(7) .
C5 C8 1.503(7) .
C6 C7 1.381(7) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 O4 1.240(6) .
C8 O3 1.254(6) .
C9 O5 1.236(6) .
C9 O6 1.256(6) .
C9 C10 1.504(7) .
C10 C15 1.361(7) .
C10 C11 1.381(7) .
C11 C12 1.361(8) .
C11 H11A 0.9300 .
C12 C13 1.363(7) .
C12 H12A 0.9300 .
C13 C14 1.349(8) .
C13 C16 1.494(7) .
C14 C15 1.367(8) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 O7 1.243(6) .
C16 O8 1.256(7) .
C17 O9 1.244(6) .
C17 O10 1.245(6) .
C17 C18 1.477(7) .
C18 C19 1.384(7) .
C18 C23 1.394(7) .
C19 C20 1.381(7) .
C19 H19A 0.9300 .
C20 C21 1.384(7) .
C20 H20A 0.9300 .
C21 C22 1.396(7) .
C21 C24 1.502(7) .
C22 C23 1.360(7) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 O11 1.256(6) .
C24 O12 1.257(6) .
C25 N1 1.345(6) .
C25 C26 1.357(7) .
C25 H25A 0.9300 .
C26 C27 1.380(8) .
C26 H26A 0.9300 .
C27 N2 1.369(7) .
C27 C28 1.391(8) .
C28 C29 1.375(7) .
C28 H28A 0.9300 .
C29 N1 1.356(7) .
C29 H29A 0.9300 .
C30 N3 1.344(7) .
C30 C31 1.349(7) .
C30 C34 1.399(8) .
C31 C32 1.353(7) .
C31 H31A 0.9300 .
C32 N4 1.315(7) .
C32 H32A 0.9300 .
C33 N4 1.342(7) .
C33 C34 1.341(7) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 O14 1.237(7) .
C35 O13 1.247(7) .
C35 C36 1.507(7) .
C36 C41 1.356(7) .
C36 C37 1.363(7) .
C37 C38 1.399(8) .
C37 H37A 0.9300 .
C38 C39 1.361(7) .
C38 H38A 0.9300 .
C39 C40 1.341(8) .
C39 C42 1.479(8) .
C40 C41 1.396(8) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 O15 1.227(7) .
C42 O16 1.264(6) .
C43 N5 1.342(6) .
C43 C44 1.372(7) .
C43 H43A 0.9300 .
C44 C45 1.362(9) .
C44 H44A 0.9300 .
C45 N6 1.406(8) .
C45 C46 1.432(9) .
C46 C47 1.358(7) .
C46 H46A 0.9300 .
C47 N5 1.354(7) .
C47 H47A 0.9300 .
C48 C52 1.332(9) .
C48 N7 1.383(8) .
C48 C49 1.402(9) .
C49 C50 1.391(8) .
C49 H49A 0.9300 .
C50 N8 1.327(7) .
C50 H50A 0.9300 .
C51 N8 1.315(6) .
C51 C52 1.357(8) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
N2 N3 1.371(6) .
N2 H2A 0.8600 .
N3 H3B 0.8600 .
N4 Zn3 2.015(4) 1_556
N6 N7 1.375(8) .
N6 H6B 0.8600 .
N7 H7B 0.8600 .
N8 Zn1 2.011(4) 1_545
O3 Zn3 2.047(4) 1_566
O4 Zn4 2.031(4) 1_566
O7 Zn2 2.058(4) 1_455
O8 Zn1 2.009(4) 1_455
O15 Zn3 2.031(4) 1_455
O16 Zn4 2.033(4) 1_455
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
C27 N2 N3 C30 149.4(6)
C45 N6 N7 C48 -142.9(7)
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
1 -0.052 -0.008 -0.017 1481.9 209.6
