#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301102.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_4301102
loop_
_publ_author_name
'Kui-Zhan Shao'
'Ya-Hui Zhao'
'Xin-Long Wang'
'Ya-Qian Lan'
'De-Jun Wang'
'Zhong-Min Su'
'Rong-Shun Wang'
_publ_section_title
;
Construction of a Three-Dimensional Polynuclear Zinc Compound Based on
Unique Metallophthalocyanine-like Subunits
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10
_journal_page_last               12
_journal_paper_doi               10.1021/ic801439q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C52 H39 N21 O12 Zn7'
_chemical_formula_weight         1607.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 105.3590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5552(8)
_cell_length_b                   18.0199(12)
_cell_length_c                   13.8109(10)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.83
_cell_volume                     3013.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.6259
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0485
_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)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                4514
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801439q_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4301102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
H1A H 1.074(2) 0.2500 0.647(6) 0.08(3) Uiso 1 2 d SD . .
H2A H 0.792(3) 0.2500 0.467(4) 0.033(18) Uiso 1 2 d SD . .
H3A H 1.085(4) 0.337(2) 0.442(3) 0.054(18) Uiso 1 1 d D . .
C1 C 1.0855(5) 0.2500 0.1883(5) 0.0247(13) Uani 1 2 d S . .
C2 C 1.0512(4) 0.2500 0.0842(5) 0.0257(13) Uani 1 2 d S . .
H2 H 0.9761 0.2500 0.0520 0.031 Uiso 1 2 calc SR . .
C3 C 1.1265(5) 0.2500 0.0277(4) 0.0252(13) Uani 1 2 d S . .
C4 C 1.2383(5) 0.2500 0.0746(5) 0.0282(14) Uani 1 2 d S . .
H4 H 1.2893 0.2500 0.0365 0.034 Uiso 1 2 calc SR . .
C5 C 1.2742(5) 0.2500 0.1787(5) 0.0298(15) Uani 1 2 d S . .
C6 C 1.1978(5) 0.2500 0.2363(5) 0.0283(14) Uani 1 2 d S . .
H6 H 1.2219 0.2500 0.3060 0.034 Uiso 1 2 calc SR . .
C7 C 1.0048(5) 0.2500 0.2513(5) 0.0258(14) Uani 1 2 d S . .
C8 C 1.0881(5) 0.2500 -0.0859(5) 0.0307(15) Uani 1 2 d S . .
C9 C 1.4643(5) 0.2500 0.1795(5) 0.0444(18) Uani 1 2 d S . .
H9A H 1.4553 0.2936 0.1369 0.053 Uiso 0.50 1 calc PR . .
H9B H 1.4553 0.2064 0.1369 0.053 Uiso 0.50 1 calc PR . .
C10 C 0.5783(5) 0.2500 0.2518(5) 0.0306(15) Uani 1 2 d S . .
C11 C 0.9151(4) 0.4256(2) 0.7848(4) 0.0356(11) Uani 1 1 d . . .
C12 C 0.8992(4) 0.4907(2) 0.7293(4) 0.0361(11) Uani 1 1 d . . .
C13 C 0.8747(5) 0.5582(3) 0.7731(4) 0.0536(15) Uani 1 1 d . . .
H13 H 0.8647 0.6027 0.7377 0.064 Uiso 1 1 calc R . .
C14 C 0.8669(5) 0.5543(3) 0.8684(5) 0.0666(18) Uani 1 1 d . . .
H14 H 0.8506 0.5972 0.8991 0.080 Uiso 1 1 calc R . .
C15 C 0.8825(5) 0.4875(3) 0.9234(4) 0.0626(17) Uani 1 1 d . . .
H15 H 0.8762 0.4877 0.9890 0.075 Uiso 1 1 calc R . .
C16 C 0.9066(4) 0.4223(3) 0.8831(4) 0.0499(14) Uani 1 1 d . . .
H16 H 0.9167 0.3782 0.9194 0.060 Uiso 1 1 calc R . .
C17 C 0.7769(4) 0.4292(3) 0.2424(4) 0.0385(12) Uani 1 1 d . . .
C18 C 0.7960(4) 0.4963(2) 0.2951(4) 0.0363(11) Uani 1 1 d . . .
C19 C 0.7742(4) 0.5650(3) 0.2445(5) 0.0548(15) Uani 1 1 d . . .
H19 H 0.7876 0.6099 0.2788 0.066 Uiso 1 1 calc R . .
C20 C 0.7330(5) 0.5623(4) 0.1437(5) 0.0722(19) Uani 1 1 d . . .
H20 H 0.7200 0.6066 0.1079 0.087 Uiso 1 1 calc R . .
C21 C 0.7090(5) 0.4954(4) 0.0912(5) 0.0736(19) Uani 1 1 d . . .
H21 H 0.6770 0.4966 0.0223 0.088 Uiso 1 1 calc R . .
C22 C 0.7313(5) 0.4283(3) 0.1381(4) 0.0604(16) Uani 1 1 d . . .
H22 H 0.7169 0.3840 0.1025 0.073 Uiso 1 1 calc R . .
C23 C 0.5848(5) 0.2500 0.6649(5) 0.0343(16) Uani 1 2 d S . .
C24 C 0.6881(5) 0.2500 0.7354(5) 0.0387(17) Uani 1 2 d S . .
C25 C 0.6989(7) 0.2500 0.8388(6) 0.061(2) Uani 1 2 d S . .
H25 H 0.7677 0.2500 0.8852 0.074 Uiso 1 2 calc SR . .
C26 C 0.6032(9) 0.2500 0.8684(7) 0.080(3) Uani 1 2 d S . .
H26 H 0.6070 0.2500 0.9366 0.096 Uiso 1 2 calc SR . .
C27 C 0.4991(8) 0.2500 0.7981(8) 0.074(3) Uani 1 2 d S . .
H27 H 0.4359 0.2500 0.8211 0.089 Uiso 1 2 calc SR . .
C28 C 0.4881(6) 0.2500 0.6953(7) 0.051(2) Uani 1 2 d S . .
H28 H 0.4191 0.2500 0.6491 0.062 Uiso 1 2 calc SR . .
C29 C 0.5600(4) 0.5873(2) 0.6101(4) 0.0366(12) Uani 1 1 d . . .
C30 C 0.6339(4) 0.5349(2) 0.5908(4) 0.0352(11) Uani 1 1 d . . .
C31 C 0.6338(4) 0.4608(2) 0.6234(4) 0.0490(15) Uani 1 1 d . . .
H31 H 0.6804 0.4251 0.6083 0.059 Uiso 1 1 calc R . .
C32 C 0.5611(4) 0.4446(3) 0.6785(5) 0.0638(18) Uani 1 1 d . . .
H32 H 0.5610 0.3970 0.7045 0.077 Uiso 1 1 calc R . .
C33 C 0.4869(5) 0.4970(3) 0.6973(5) 0.0673(19) Uani 1 1 d . . .
H33 H 0.4376 0.4828 0.7335 0.081 Uiso 1 1 calc R . .
C34 C 0.4848(4) 0.5686(3) 0.6638(4) 0.0518(15) Uani 1 1 d . . .
H34 H 0.4351 0.6031 0.6765 0.062 Uiso 1 1 calc R . .
O1 O 1.0073(3) 0.2500 0.6187(3) 0.0263(9) Uani 1 2 d SD . .
O2 O 0.8519(3) 0.2500 0.4491(3) 0.0247(9) Uani 1 2 d SD . .
O1W O 0.7716(7) 0.7500 0.3866(10) 0.189(5) Uani 1 2 d S . .
O3 O 1.0826(3) 0.36662(17) 0.4878(3) 0.0377(8) Uani 1 1 d D . .
O4 O 1.0380(3) 0.2500 0.3441(3) 0.0359(11) Uani 1 2 d S . .
O5 O 0.9027(3) 0.2500 0.2040(3) 0.0340(11) Uani 1 2 d S . .
O6 O 0.9826(3) 0.2500 -0.1220(3) 0.0347(11) Uani 1 2 d S . .
O7 O 1.1554(4) 0.2500 -0.1364(4) 0.0524(14) Uani 1 2 d S . .
O8 O 1.3841(3) 0.2500 0.2337(3) 0.0390(11) Uani 1 2 d S . .
O9 O 0.6557(3) 0.2500 0.2104(3) 0.0377(11) Uani 1 2 d S . .
O10 O 0.5920(3) 0.2500 0.3457(3) 0.0330(10) Uani 1 2 d S . .
N1 N 0.9326(3) 0.37077(19) 0.7218(3) 0.0326(9) Uani 1 1 d . . .
N2 N 0.9249(3) 0.40230(18) 0.6340(3) 0.0292(8) Uani 1 1 d . . .
N3 N 0.9052(3) 0.47542(18) 0.6350(3) 0.0340(9) Uani 1 1 d . . .
N4 N 0.8069(3) 0.37342(19) 0.3105(3) 0.0342(9) Uani 1 1 d . . .
N5 N 0.8410(3) 0.40479(18) 0.4005(3) 0.0319(9) Uani 1 1 d . . .
N6 N 0.8356(3) 0.47897(19) 0.3939(3) 0.0350(9) Uani 1 1 d . . .
N7 N 0.6037(4) 0.2500 0.5721(4) 0.0329(13) Uani 1 2 d S . .
N8 N 0.7127(4) 0.2500 0.5847(4) 0.0338(13) Uani 1 2 d S . .
N9 N 0.7653(4) 0.2500 0.6819(4) 0.0344(13) Uani 1 2 d S . .
N10 N 0.5848(3) 0.65333(18) 0.5702(3) 0.0305(9) Uani 1 1 d . . .
N11 N 0.6678(3) 0.64229(19) 0.5287(3) 0.0331(9) Uani 1 1 d . . .
N12 N 0.6990(3) 0.57093(19) 0.5401(3) 0.0355(9) Uani 1 1 d . . .
Zn1 Zn 0.93797(6) 0.2500 0.73207(6) 0.02873(18) Uani 1 2 d S . .
Zn2 Zn 0.84447(4) 0.54132(3) 0.51479(4) 0.03221(15) Uani 1 1 d . . .
Zn3 Zn 0.81110(6) 0.2500 0.29983(6) 0.03002(18) Uani 1 2 d S . .
Zn4 Zn 0.94674(4) 0.33677(3) 0.51795(4) 0.02771(14) Uani 1 1 d . . .
Zn5 Zn 0.49184(5) 0.2500 0.43592(6) 0.03071(19) 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 0.0033 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 C1 C6 119.4(6) . . ?
C2 C1 C7 121.9(5) . . ?
C6 C1 C7 118.6(5) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 C8 120.6(5) . . ?
C4 C3 C8 119.4(6) . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O8 C5 C4 124.8(6) . . ?
O8 C5 C6 114.9(6) . . ?
C4 C5 C6 120.3(5) . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O4 C7 O5 123.2(6) . . ?
O4 C7 C1 120.4(5) . . ?
O5 C7 C1 116.4(6) . . ?
O7 C8 O6 124.9(6) . . ?
O7 C8 C3 120.6(6) . . ?
O6 C8 C3 114.5(5) . . ?
O8 C9 C10 109.5(6) . 1_655 ?
O8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 1_655 . ?
O8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 1_655 . ?
H9A C9 H9B 108.2 . . ?
O9 C10 O10 123.9(6) . . ?
O9 C10 C9 114.3(6) . 1_455 ?
O10 C10 C9 121.7(6) . 1_455 ?
N1 C11 C12 106.4(4) . . ?
N1 C11 C16 130.9(4) . . ?
C12 C11 C16 122.6(4) . . ?
N3 C12 C11 108.9(4) . . ?
N3 C12 C13 130.9(4) . . ?
C11 C12 C13 120.1(5) . . ?
C14 C13 C12 116.7(5) . . ?
C14 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 116.3(5) . . ?
C15 C16 H16 121.9 . . ?
C11 C16 H16 121.9 . . ?
N4 C17 C18 107.6(4) . . ?
N4 C17 C22 131.7(5) . . ?
C18 C17 C22 120.7(5) . . ?
N6 C18 C17 106.8(4) . . ?
N6 C18 C19 132.1(5) . . ?
C17 C18 C19 121.1(5) . . ?
C20 C19 C18 116.8(6) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C17 117.0(6) . . ?
C21 C22 H22 121.5 . . ?
C17 C22 H22 121.5 . . ?
N7 C23 C28 132.0(7) . . ?
N7 C23 C24 107.0(6) . . ?
C28 C23 C24 121.0(7) . . ?
N9 C24 C25 131.5(7) . . ?
N9 C24 C23 106.5(6) . . ?
C25 C24 C23 122.0(7) . . ?
C26 C25 C24 116.8(8) . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
C25 C26 C27 121.5(9) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 121.9(8) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C23 C28 C27 116.9(8) . . ?
C23 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
N10 C29 C34 132.9(4) . . ?
N10 C29 C30 105.9(4) . . ?
C34 C29 C30 121.2(4) . . ?
N12 C30 C29 107.1(4) . . ?
N12 C30 C31 131.4(4) . . ?
C29 C30 C31 121.5(4) . . ?
C32 C31 C30 116.0(4) . . ?
C32 C31 H31 122.0 . . ?
C30 C31 H31 122.0 . . ?
C31 C32 C33 122.3(5) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 121.9(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 117.0(5) . . ?
C33 C34 H34 121.5 . . ?
C29 C34 H34 121.5 . . ?
Zn1 O1 Zn4 111.48(14) . 4_565 ?
Zn1 O1 Zn4 111.48(14) . . ?
Zn4 O1 Zn4 96.39(18) 4_565 . ?
Zn1 O1 H1A 104(6) . . ?
Zn4 O1 H1A 117(3) 4_565 . ?
Zn4 O1 H1A 117(3) . . ?
Zn3 O2 Zn4 116.17(13) . . ?
Zn3 O2 Zn4 116.17(13) . 4_565 ?
Zn4 O2 Zn4 99.98(17) . 4_565 ?
Zn3 O2 H2A 107(4) . . ?
Zn4 O2 H2A 109(2) . . ?
Zn4 O2 H2A 109(2) 4_565 . ?
Zn2 O3 Zn4 134.68(17) 3_766 . ?
Zn2 O3 H3A 115(4) 3_766 . ?
Zn4 O3 H3A 101(4) . . ?
C7 O5 Zn3 110.0(4) . . ?
C8 O6 Zn1 112.8(4) . 1_554 ?
C5 O8 C9 117.2(5) . . ?
C10 O9 Zn3 117.6(4) . . ?
C10 O10 Zn5 134.9(4) . . ?
N2 N1 C11 106.7(3) . . ?
N2 N1 Zn1 118.9(3) . . ?
C11 N1 Zn1 133.2(3) . . ?
N1 N2 N3 112.5(4) . . ?
N1 N2 Zn4 118.3(3) . . ?
N3 N2 Zn4 129.2(3) . . ?
N2 N3 C12 105.5(4) . . ?
N2 N3 Zn2 126.9(3) . . ?
C12 N3 Zn2 124.5(3) . . ?
N5 N4 C17 107.1(4) . . ?
N5 N4 Zn3 118.6(3) . . ?
C17 N4 Zn3 134.3(3) . . ?
N4 N5 N6 111.2(4) . . ?
N4 N5 Zn4 116.0(3) . . ?
N6 N5 Zn4 128.4(3) . . ?
N5 N6 C18 107.3(4) . . ?
N5 N6 Zn2 121.0(3) . . ?
C18 N6 Zn2 129.5(3) . . ?
N8 N7 C23 107.8(5) . . ?
N8 N7 Zn5 123.8(4) . . ?
C23 N7 Zn5 128.4(4) . . ?
N9 N8 N7 110.5(5) . . ?
N8 N9 C24 108.2(5) . . ?
N8 N9 Zn1 121.8(4) . . ?
C24 N9 Zn1 129.9(5) . . ?
N11 N10 C29 109.2(3) . . ?
N11 N10 Zn5 122.7(3) . 3_666 ?
C29 N10 Zn5 128.0(3) . 3_666 ?
N10 N11 N12 109.3(3) . . ?
N11 N12 C30 108.6(4) . . ?
N11 N12 Zn2 118.8(3) . . ?
C30 N12 Zn2 130.7(3) . . ?
O6 Zn1 O1 138.79(18) 1_556 . ?
O6 Zn1 N9 109.4(2) 1_556 . ?
O1 Zn1 N9 111.8(2) . . ?
O6 Zn1 N1 93.61(10) 1_556 4_565 ?
O1 Zn1 N1 87.77(10) . 4_565 ?
N9 Zn1 N1 88.10(10) . 4_565 ?
O6 Zn1 N1 93.61(10) 1_556 . ?
O1 Zn1 N1 87.77(10) . . ?
N9 Zn1 N1 88.10(10) . . ?
N1 Zn1 N1 172.6(2) 4_565 . ?
O3 Zn2 N6 113.40(15) 3_766 . ?
O3 Zn2 N3 116.76(15) 3_766 . ?
N6 Zn2 N3 106.41(15) . . ?
O3 Zn2 N12 103.59(14) 3_766 . ?
N6 Zn2 N12 116.23(15) . . ?
N3 Zn2 N12 100.06(16) . . ?
O5 Zn3 O2 131.38(17) . . ?
O5 Zn3 O9 103.35(18) . . ?
O2 Zn3 O9 125.27(17) . . ?
O5 Zn3 N4 94.14(10) . 4_565 ?
O2 Zn3 N4 86.32(10) . 4_565 ?
O9 Zn3 N4 90.26(10) . 4_565 ?
O5 Zn3 N4 94.14(10) . . ?
O2 Zn3 N4 86.32(10) . . ?
O9 Zn3 N4 90.26(10) . . ?
N4 Zn3 N4 171.3(2) 4_565 . ?
O3 Zn4 O2 123.46(15) . . ?
O3 Zn4 N2 108.26(14) . . ?
O2 Zn4 N2 128.15(15) . . ?
O3 Zn4 O1 99.47(15) . . ?
O2 Zn4 O1 78.60(13) . . ?
N2 Zn4 O1 90.60(14) . . ?
O3 Zn4 N5 94.67(14) . . ?
O2 Zn4 N5 85.36(13) . . ?
N2 Zn4 N5 94.36(14) . . ?
O1 Zn4 N5 162.72(14) . . ?
O3 Zn4 Zn4 106.13(9) . 4_565 ?
O2 Zn4 Zn4 40.01(8) . 4_565 ?
N2 Zn4 Zn4 124.84(9) . 4_565 ?
O1 Zn4 Zn4 41.80(9) . 4_565 ?
N5 Zn4 Zn4 124.20(9) . 4_565 ?
N10 Zn5 N10 123.1(2) 2_646 3_666 ?
N10 Zn5 O10 110.72(12) 2_646 . ?
N10 Zn5 O10 110.72(12) 3_666 . ?
N10 Zn5 N7 104.42(13) 2_646 . ?
N10 Zn5 N7 104.42(13) 3_666 . ?
O10 Zn5 N7 100.54(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(8) . ?
C1 C6 1.389(7) . ?
C1 C7 1.501(8) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 C8 1.514(8) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9300 . ?
C5 O8 1.387(6) . ?
C5 C6 1.400(8) . ?
C6 H6 0.9300 . ?
C7 O4 1.238(7) . ?
C7 O5 1.276(7) . ?
C8 O7 1.230(7) . ?
C8 O6 1.285(7) . ?
C9 O8 1.406(7) . ?
C9 C10 1.513(8) 1_655 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O9 1.251(7) . ?
C10 O10 1.262(7) . ?
C10 C9 1.513(8) 1_455 ?
C11 N1 1.373(5) . ?
C11 C12 1.387(6) . ?
C11 C16 1.391(7) . ?
C12 N3 1.353(6) . ?
C12 C13 1.428(6) . ?
C13 C14 1.348(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N4 1.359(6) . ?
C17 C18 1.400(6) . ?
C17 C22 1.403(7) . ?
C18 N6 1.359(6) . ?
C18 C19 1.411(6) . ?
C19 C20 1.351(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N7 1.365(8) . ?
C23 C28 1.386(9) . ?
C23 C24 1.400(9) . ?
C24 N9 1.365(8) . ?
C24 C25 1.399(10) . ?
C25 C26 1.368(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.406(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N10 1.381(5) . ?
C29 C34 1.388(6) . ?
C29 C30 1.397(6) . ?
C30 N12 1.372(6) . ?
C30 C31 1.410(6) . ?
C31 C32 1.365(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O1 Zn1 1.982(4) . ?
O1 Zn4 2.098(3) 4_565 ?
O1 Zn4 2.098(3) . ?
O2 Zn3 1.988(4) . ?
O2 Zn4 2.042(3) . ?
O2 Zn4 2.042(3) 4_565 ?
O2 H2A 0.84(2) . ?
O3 Zn2 1.900(3) 3_766 ?
O3 Zn4 1.936(3) . ?
O5 Zn3 1.970(4) . ?
O6 Zn1 1.944(4) 1_554 ?
O9 Zn3 2.013(4) . ?
O10 Zn5 1.992(4) . ?
N1 N2 1.319(5) . ?
N1 Zn1 2.181(3) . ?
N2 N3 1.341(4) . ?
N2 Zn4 2.067(4) . ?
N3 Zn2 2.019(4) . ?
N4 N5 1.330(5) . ?
N4 Zn3 2.230(3) . ?
N5 N6 1.340(4) . ?
N5 Zn4 2.180(4) . ?
N6 Zn2 1.991(4) . ?
N7 N8 1.333(6) . ?
N7 Zn5 2.027(5) . ?
N8 N9 1.330(7) . ?
N9 Zn1 2.094(5) . ?
N10 N11 1.330(5) . ?
N10 Zn5 1.981(3) 3_666 ?
N11 N12 1.341(4) . ?
N12 Zn2 2.020(4) . ?
Zn1 O6 1.944(4) 1_556 ?
Zn1 N1 2.181(3) 4_565 ?
Zn2 O3 1.900(3) 3_766 ?
Zn3 N4 2.230(3) 4_565 ?
Zn4 Zn4 3.1273(10) 4_565 ?
Zn5 N10 1.981(3) 2_646 ?
Zn5 N10 1.981(3) 3_666 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C5 180.0 . . . . ?
C3 C4 C5 O8 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 180.0 . . . . ?
O8 C5 C6 C1 180.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C7 O4 180.0 . . . . ?
C6 C1 C7 O4 0.0 . . . . ?
C2 C1 C7 O5 0.0 . . . . ?
C6 C1 C7 O5 180.0 . . . . ?
C2 C3 C8 O7 180.0 . . . . ?
C4 C3 C8 O7 0.0 . . . . ?
C2 C3 C8 O6 0.0 . . . . ?
C4 C3 C8 O6 180.0 . . . . ?
N1 C11 C12 N3 1.0(5) . . . . ?
C16 C11 C12 N3 -175.8(5) . . . . ?
N1 C11 C12 C13 177.7(4) . . . . ?
C16 C11 C12 C13 0.9(8) . . . . ?
N3 C12 C13 C14 175.1(5) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C14 C15 C16 C11 0.1(9) . . . . ?
N1 C11 C16 C15 -176.5(5) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
N4 C17 C18 N6 -0.9(5) . . . . ?
C22 C17 C18 N6 177.4(4) . . . . ?
N4 C17 C18 C19 179.1(4) . . . . ?
C22 C17 C18 C19 -2.6(7) . . . . ?
N6 C18 C19 C20 -179.2(5) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C21 2.1(9) . . . . ?
C19 C20 C21 C22 -3.5(10) . . . . ?
C20 C21 C22 C17 1.6(9) . . . . ?
N4 C17 C22 C21 179.2(5) . . . . ?
C18 C17 C22 C21 1.3(8) . . . . ?
N7 C23 C24 N9 0.000(2) . . . . ?
C28 C23 C24 N9 180.000(2) . . . . ?
N7 C23 C24 C25 180.000(3) . . . . ?
C28 C23 C24 C25 0.000(3) . . . . ?
N9 C24 C25 C26 180.000(4) . . . . ?
C23 C24 C25 C26 0.000(4) . . . . ?
C24 C25 C26 C27 0.000(4) . . . . ?
C25 C26 C27 C28 0.000(4) . . . . ?
N7 C23 C28 C27 180.000(4) . . . . ?
C24 C23 C28 C27 0.000(3) . . . . ?
C26 C27 C28 C23 0.000(3) . . . . ?
N10 C29 C30 N12 -0.4(5) . . . . ?
C34 C29 C30 N12 -177.8(5) . . . . ?
N10 C29 C30 C31 178.6(5) . . . . ?
C34 C29 C30 C31 1.1(8) . . . . ?
N12 C30 C31 C32 175.7(5) . . . . ?
C29 C30 C31 C32 -2.9(8) . . . . ?
C30 C31 C32 C33 3.3(9) . . . . ?
C31 C32 C33 C34 -1.9(10) . . . . ?
C32 C33 C34 C29 -0.1(9) . . . . ?
N10 C29 C34 C33 -176.2(5) . . . . ?
C30 C29 C34 C33 0.4(8) . . . . ?
O4 C7 O5 Zn3 0.0 . . . . ?
C1 C7 O5 Zn3 180.0 . . . . ?
O7 C8 O6 Zn1 0.0 . . . 1_554 ?
C3 C8 O6 Zn1 180.0 . . . 1_554 ?
C4 C5 O8 C9 0.0 . . . . ?
C6 C5 O8 C9 180.0 . . . . ?
C10 C9 O8 C5 180.0 1_655 . . . ?
O10 C10 O9 Zn3 0.0 . . . . ?
C9 C10 O9 Zn3 180.0 1_455 . . . ?
O9 C10 O10 Zn5 180.0 . . . . ?
C9 C10 O10 Zn5 0.0 1_455 . . . ?
C12 C11 N1 N2 -1.3(5) . . . . ?
C16 C11 N1 N2 175.1(5) . . . . ?
C12 C11 N1 Zn1 -168.2(3) . . . . ?
C16 C11 N1 Zn1 8.2(8) . . . . ?
C11 N1 N2 N3 1.1(5) . . . . ?
Zn1 N1 N2 N3 170.3(3) . . . . ?
C11 N1 N2 Zn4 180.0(3) . . . . ?
Zn1 N1 N2 Zn4 -10.9(4) . . . . ?
N1 N2 N3 C12 -0.5(5) . . . . ?
Zn4 N2 N3 C12 -179.2(3) . . . . ?
N1 N2 N3 Zn2 -161.1(3) . . . . ?
Zn4 N2 N3 Zn2 20.2(5) . . . . ?
C11 C12 N3 N2 -0.3(5) . . . . ?
C13 C12 N3 N2 -176.6(5) . . . . ?
C11 C12 N3 Zn2 160.8(3) . . . . ?
C13 C12 N3 Zn2 -15.4(7) . . . . ?
C18 C17 N4 N5 1.0(5) . . . . ?
C22 C17 N4 N5 -177.1(5) . . . . ?
C18 C17 N4 Zn3 -178.3(3) . . . . ?
C22 C17 N4 Zn3 3.7(8) . . . . ?
C17 N4 N5 N6 -0.7(5) . . . . ?
Zn3 N4 N5 N6 178.7(3) . . . . ?
C17 N4 N5 Zn4 -159.3(3) . . . . ?
Zn3 N4 N5 Zn4 20.0(4) . . . . ?
N4 N5 N6 C18 0.1(5) . . . . ?
Zn4 N5 N6 C18 155.4(3) . . . . ?
N4 N5 N6 Zn2 164.7(3) . . . . ?
Zn4 N5 N6 Zn2 -40.0(5) . . . . ?
C17 C18 N6 N5 0.5(5) . . . . ?
C19 C18 N6 N5 -179.5(5) . . . . ?
C17 C18 N6 Zn2 -162.3(3) . . . . ?
C19 C18 N6 Zn2 17.7(7) . . . . ?
C28 C23 N7 N8 180.000(2) . . . . ?
C24 C23 N7 N8 0.000(2) . . . . ?
C28 C23 N7 Zn5 0.000(3) . . . . ?
C24 C23 N7 Zn5 180.000(2) . . . . ?
C23 N7 N8 N9 0.000(1) . . . . ?
Zn5 N7 N8 N9 180.000(1) . . . . ?
N7 N8 N9 C24 0.000(2) . . . . ?
N7 N8 N9 Zn1 180.0 . . . . ?
C25 C24 N9 N8 180.000(3) . . . . ?
C23 C24 N9 N8 0.000(2) . . . . ?
C25 C24 N9 Zn1 0.000(3) . . . . ?
C23 C24 N9 Zn1 180.000(2) . . . . ?
C34 C29 N10 N11 177.4(5) . . . . ?
C30 C29 N10 N11 0.4(5) . . . . ?
C34 C29 N10 Zn5 -6.4(8) . . . 3_666 ?
C30 C29 N10 Zn5 176.6(3) . . . 3_666 ?
C29 N10 N11 N12 -0.2(5) . . . . ?
Zn5 N10 N11 N12 -176.7(3) 3_666 . . . ?
N10 N11 N12 C30 0.0(5) . . . . ?
N10 N11 N12 Zn2 -165.9(3) . . . . ?
C29 C30 N12 N11 0.2(5) . . . . ?
C31 C30 N12 N11 -178.6(5) . . . . ?
C29 C30 N12 Zn2 163.8(3) . . . . ?
C31 C30 N12 Zn2 -15.0(8) . . . . ?
Zn4 O1 Zn1 O6 126.77(14) 4_565 . . 1_556 ?
Zn4 O1 Zn1 O6 -126.77(14) . . . 1_556 ?
Zn4 O1 Zn1 N9 -53.23(14) 4_565 . . . ?
Zn4 O1 Zn1 N9 53.23(14) . . . . ?
Zn4 O1 Zn1 N1 33.83(17) 4_565 . . 4_565 ?
Zn4 O1 Zn1 N1 140.30(17) . . . 4_565 ?
Zn4 O1 Zn1 N1 -140.30(17) 4_565 . . . ?
Zn4 O1 Zn1 N1 -33.83(17) . . . . ?
N8 N9 Zn1 O6 180.000(1) . . . 1_556 ?
C24 N9 Zn1 O6 0.000(1) . . . 1_556 ?
N8 N9 Zn1 O1 0.000(1) . . . . ?
C24 N9 Zn1 O1 180.000(1) . . . . ?
N8 N9 Zn1 N1 -86.84(10) . . . 4_565 ?
C24 N9 Zn1 N1 93.16(10) . . . 4_565 ?
N8 N9 Zn1 N1 86.84(10) . . . . ?
C24 N9 Zn1 N1 -93.16(10) . . . . ?
N2 N1 Zn1 O6 167.6(3) . . . 1_556 ?
C11 N1 Zn1 O6 -26.7(4) . . . 1_556 ?
N2 N1 Zn1 O1 28.8(3) . . . . ?
C11 N1 Zn1 O1 -165.5(4) . . . . ?
N2 N1 Zn1 N9 -83.1(3) . . . . ?
C11 N1 Zn1 N9 82.6(4) . . . . ?
N5 N6 Zn2 O3 145.9(3) . . . 3_766 ?
C18 N6 Zn2 O3 -53.3(4) . . . 3_766 ?
N5 N6 Zn2 N3 16.2(3) . . . . ?
C18 N6 Zn2 N3 177.0(4) . . . . ?
N5 N6 Zn2 N12 -94.2(3) . . . . ?
C18 N6 Zn2 N12 66.6(4) . . . . ?
N2 N3 Zn2 O3 -134.0(3) . . . 3_766 ?
C12 N3 Zn2 O3 68.9(4) . . . 3_766 ?
N2 N3 Zn2 N6 -6.3(4) . . . . ?
C12 N3 Zn2 N6 -163.4(4) . . . . ?
N2 N3 Zn2 N12 115.1(4) . . . . ?
C12 N3 Zn2 N12 -42.0(4) . . . . ?
N11 N12 Zn2 O3 14.3(4) . . . 3_766 ?
C30 N12 Zn2 O3 -147.9(4) . . . 3_766 ?
N11 N12 Zn2 N6 -110.8(3) . . . . ?
C30 N12 Zn2 N6 87.0(4) . . . . ?
N11 N12 Zn2 N3 135.2(3) . . . . ?
C30 N12 Zn2 N3 -27.1(4) . . . . ?
C7 O5 Zn3 O2 0.0 . . . . ?
C7 O5 Zn3 O9 180.0 . . . . ?
C7 O5 Zn3 N4 -88.74(10) . . . 4_565 ?
C7 O5 Zn3 N4 88.74(10) . . . . ?
Zn4 O2 Zn3 O5 58.58(14) . . . . ?
Zn4 O2 Zn3 O5 -58.58(14) 4_565 . . . ?
Zn4 O2 Zn3 O9 -121.42(14) . . . . ?
Zn4 O2 Zn3 O9 121.42(14) 4_565 . . . ?
Zn4 O2 Zn3 N4 150.86(18) . . . 4_565 ?
Zn4 O2 Zn3 N4 33.70(17) 4_565 . . 4_565 ?
Zn4 O2 Zn3 N4 -33.70(17) . . . . ?
Zn4 O2 Zn3 N4 -150.86(18) 4_565 . . . ?
C10 O9 Zn3 O5 180.0 . . . . ?
C10 O9 Zn3 O2 0.0 . . . . ?
C10 O9 Zn3 N4 85.68(10) . . . 4_565 ?
C10 O9 Zn3 N4 -85.68(10) . . . . ?
N5 N4 Zn3 O5 -124.3(3) . . . . ?
C17 N4 Zn3 O5 54.8(4) . . . . ?
N5 N4 Zn3 O2 7.0(3) . . . . ?
C17 N4 Zn3 O2 -173.9(4) . . . . ?
N5 N4 Zn3 O9 132.3(3) . . . . ?
C17 N4 Zn3 O9 -48.6(4) . . . . ?
Zn2 O3 Zn4 O2 146.9(2) 3_766 . . . ?
Zn2 O3 Zn4 N2 -36.8(3) 3_766 . . . ?
Zn2 O3 Zn4 O1 -130.6(3) 3_766 . . . ?
Zn2 O3 Zn4 N5 59.4(3) 3_766 . . . ?
Zn2 O3 Zn4 Zn4 -173.0(2) 3_766 . . 4_565 ?
Zn3 O2 Zn4 O3 -51.5(2) . . . . ?
Zn4 O2 Zn4 O3 74.4(2) 4_565 . . . ?
Zn3 O2 Zn4 N2 132.98(18) . . . . ?
Zn4 O2 Zn4 N2 -101.20(18) 4_565 . . . ?
Zn3 O2 Zn4 O1 -145.4(2) . . . . ?
Zn4 O2 Zn4 O1 -19.53(16) 4_565 . . . ?
Zn3 O2 Zn4 N5 41.08(17) . . . . ?
Zn4 O2 Zn4 N5 166.90(17) 4_565 . . . ?
Zn3 O2 Zn4 Zn4 -125.8(3) . . . 4_565 ?
N1 N2 Zn4 O3 -112.1(3) . . . . ?
N3 N2 Zn4 O3 66.5(4) . . . . ?
N1 N2 Zn4 O2 64.0(3) . . . . ?
N3 N2 Zn4 O2 -117.4(3) . . . . ?
N1 N2 Zn4 O1 -11.9(3) . . . . ?
N3 N2 Zn4 O1 166.7(4) . . . . ?
N1 N2 Zn4 N5 151.5(3) . . . . ?
N3 N2 Zn4 N5 -29.9(4) . . . . ?
N1 N2 Zn4 Zn4 13.8(4) . . . 4_565 ?
N3 N2 Zn4 Zn4 -167.6(3) . . . 4_565 ?
Zn1 O1 Zn4 O3 140.24(17) . . . . ?
Zn4 O1 Zn4 O3 -103.65(16) 4_565 . . . ?
Zn1 O1 Zn4 O2 -97.30(18) . . . . ?
Zn4 O1 Zn4 O2 18.81(15) 4_565 . . . ?
Zn1 O1 Zn4 N2 31.61(17) . . . . ?
Zn4 O1 Zn4 N2 147.72(16) 4_565 . . . ?
Zn1 O1 Zn4 N5 -75.2(5) . . . . ?
Zn4 O1 Zn4 N5 40.9(6) 4_565 . . . ?
Zn1 O1 Zn4 Zn4 -116.1(2) . . . 4_565 ?
N4 N5 Zn4 O3 87.8(3) . . . . ?
N6 N5 Zn4 O3 -66.6(4) . . . . ?
N4 N5 Zn4 O2 -35.5(3) . . . . ?
N6 N5 Zn4 O2 170.2(4) . . . . ?
N4 N5 Zn4 N2 -163.5(3) . . . . ?
N6 N5 Zn4 N2 42.2(4) . . . . ?
N4 N5 Zn4 O1 -57.2(6) . . . . ?
N6 N5 Zn4 O1 148.5(4) . . . . ?
N4 N5 Zn4 Zn4 -25.4(3) . . . 4_565 ?
N6 N5 Zn4 Zn4 -179.7(3) . . . 4_565 ?
C10 O10 Zn5 N10 70.05(12) . . . 2_646 ?
C10 O10 Zn5 N10 -70.05(12) . . . 3_666 ?
C10 O10 Zn5 N7 180.0 . . . . ?
N8 N7 Zn5 N10 114.80(11) . . . 2_646 ?
C23 N7 Zn5 N10 -65.20(11) . . . 2_646 ?
N8 N7 Zn5 N10 -114.80(11) . . . 3_666 ?
C23 N7 Zn5 N10 65.20(12) . . . 3_666 ?
N8 N7 Zn5 O10 0.0 . . . . ?
C23 N7 Zn5 O10 180.000(1) . . . . ?
