#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028413.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_7028413
loop_
_publ_author_name
'Liu, Lei-Lei'
'Yu, Cai-Xia'
'Sun, Juan'
'Meng, Pan-Pan'
'Ma, Feng-Ji'
'Du, Ji-Min'
'Ma, Lu-Fang'
_publ_section_title
;
 Three coordination polymers constructed from various polynuclear clusters
 spaced by 2,2'-azodibenzoic acid: syntheses and fluorescent properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2915
_journal_page_last               2924
_journal_paper_doi               10.1039/c3dt52888j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C63 H36 N9 O19 Zn4), O Zn4'
_chemical_formula_sum            'C126 H72 N18 O39 Zn12'
_chemical_formula_weight         3246.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   21.135(3)
_cell_length_b                   21.135(3)
_cell_length_c                   8.5104(17)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.39
_cell_volume                     3292.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29909
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.6055
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.250
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0518
_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)+(0.0769P)²+4.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                4456
_reflns_number_total             5533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52888j.txt
_cod_data_source_block           1
_cod_original_cell_volume        3292.1(9)
_cod_database_code               7028413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Zn3 Zn 1.0000 1.0000 0.23483(14) 0.0237(3) Uani 0.50 3 d SP . .
Zn4 Zn 0.90462(4) 0.92460(4) 0.06636(8) 0.02041(19) Uani 0.50 1 d P . .
O3 O 0.9122(2) 0.8496(2) 0.1834(6) 0.0358(12) Uani 0.537(5) 1 d PU A 1
O4 O 1.0333(3) 0.8925(3) 0.1970(6) 0.0402(13) Uani 0.537(5) 1 d PU A 1
O3A O 0.9662(3) 0.8392(3) 0.1057(6) 0.0358(14) Uani 0.463(5) 1 d PU . 2
O4A O 0.9769(3) 0.9054(3) 0.3193(6) 0.0376(14) Uani 0.463(5) 1 d PU A 2
O7 O 1.0000 1.0000 0.0000 0.0204(10) Uani 1 6 d S . .
O9 O 0.6667 0.3333 0.3469(4) 0.0200(7) Uani 1 3 d S . .
N1 N 0.8160(2) 0.63660(17) 0.1604(4) 0.0501(10) Uani 1 1 d . B .
N2 N 0.8665(2) 0.69685(16) 0.1722(4) 0.0458(9) Uani 1 1 d . . .
N3 N 0.96934(15) 0.48019(18) 0.5287(3) 0.0354(7) Uani 1 1 d . . .
C1 C 0.70887(18) 0.48763(16) 0.1082(4) 0.0258(6) Uani 1 1 d D . .
C2 C 0.72473(18) 0.54636(17) -0.0105(4) 0.0261(6) Uani 1 1 d . B .
C3 C 0.6852(2) 0.5265(2) -0.1484(4) 0.0354(8) Uani 1 1 d . . .
H3 H 0.6487 0.4782 -0.1638 0.042 Uiso 1 1 calc R B .
C4 C 0.6995(3) 0.5780(3) -0.2641(5) 0.0517(11) Uani 1 1 d . B .
H4 H 0.6732 0.5642 -0.3576 0.062 Uiso 1 1 calc R . .
C5 C 0.7527(3) 0.6499(3) -0.2407(5) 0.0638(15) Uani 1 1 d . . .
H5 H 0.7618 0.6846 -0.3180 0.077 Uiso 1 1 calc R B .
C6 C 0.7923(3) 0.6705(2) -0.1031(5) 0.0551(12) Uani 1 1 d . B .
H6 H 0.8280 0.7190 -0.0875 0.066 Uiso 1 1 calc R . .
C7 C 0.7789(2) 0.61896(18) 0.0122(4) 0.0340(8) Uani 1 1 d . . .
C8 C 0.9045(2) 0.71419(18) 0.3194(4) 0.0323(7) Uani 1 1 d . . .
C9 C 0.8955(3) 0.6609(2) 0.4270(5) 0.0531(12) Uani 1 1 d . . .
H9 H 0.8630 0.6119 0.4056 0.064 Uiso 1 1 calc R . .
C10 C 0.9345(3) 0.6805(3) 0.5655(5) 0.0633(14) Uani 1 1 d . . .
H10 H 0.9287 0.6446 0.6367 0.076 Uiso 1 1 calc R . .
C11 C 0.9821(3) 0.7532(2) 0.5991(5) 0.0524(11) Uani 1 1 d . . .
H11 H 1.0079 0.7664 0.6933 0.063 Uiso 1 1 calc R . .
C12 C 0.9912(2) 0.8061(2) 0.4927(4) 0.0387(8) Uani 1 1 d . . .
H12 H 1.0232 0.8550 0.5157 0.046 Uiso 1 1 calc R . .
C13 C 0.95330(18) 0.78752(17) 0.3513(4) 0.0264(6) Uani 1 1 d . A .
C14 C 0.96631(18) 0.84774(17) 0.2410(4) 0.0272(7) Uani 1 1 d . . .
C15 C 0.82092(16) 0.44578(17) 0.5921(4) 0.0240(6) Uani 1 1 d D . .
C16 C 0.88302(16) 0.49150(17) 0.7000(3) 0.0250(6) Uani 1 1 d . B .
C17 C 0.86787(19) 0.5154(2) 0.8392(4) 0.0344(8) Uani 1 1 d . . .
H17 H 0.8197 0.5012 0.8643 0.041 Uiso 1 1 calc R B .
C18 C 0.9231(2) 0.5599(3) 0.9406(5) 0.0522(11) Uani 1 1 d . B .
H18 H 0.9122 0.5762 1.0328 0.063 Uiso 1 1 calc R . .
C19 C 0.9942(2) 0.5803(3) 0.9057(5) 0.0676(16) Uani 1 1 d . . .
H19 H 1.0314 0.6102 0.9746 0.081 Uiso 1 1 calc R B .
C20 C 1.0110(2) 0.5564(3) 0.7680(5) 0.0560(13) Uani 1 1 d . B .
H20 H 1.0593 0.5702 0.7453 0.067 Uiso 1 1 calc R . .
C21 C 0.95536(17) 0.5115(2) 0.6640(4) 0.0326(8) Uani 1 1 d . . .
Zn1 Zn 0.59554(2) 0.35928(2) 0.27491(4) 0.01971(12) Uani 0.930(2) 1 d P B 1
Zn2 Zn 0.6667 0.3333 0.57537(7) 0.01906(15) Uani 0.930(2) 3 d SP . 1
O1 O 0.76119(14) 0.48181(14) 0.1576(3) 0.0330(6) Uani 0.930(2) 1 d PDU . 1
O2 O 0.64193(14) 0.44673(14) 0.1456(3) 0.0360(6) Uani 0.930(2) 1 d PDU B 1
O5 O 0.83159(14) 0.45413(15) 0.4470(3) 0.0350(6) Uani 0.930(2) 1 d PDU . 1
O6 O 0.76139(13) 0.40349(14) 0.6588(3) 0.0341(6) Uani 0.930(2) 1 d PDU B 1
Zn1B Zn 0.7339(3) 0.3003(3) 0.3918(5) 0.01971(12) Uani 0.07 1 d P . 2
Zn2B Zn 0.6667 0.3333 0.0921(9) 0.01906(15) Uani 0.07 3 d SP . 2
O1B O 0.717(2) 0.5068(19) 0.2479(17) 0.042(6) Uani 0.070(2) 1 d PDU B 2
O2B O 0.695(2) 0.4323(13) 0.021(4) 0.039(6) Uani 0.070(2) 1 d PDU B 2
O5B O 0.809(2) 0.3859(12) 0.532(4) 0.043(7) Uani 0.070(2) 1 d PDU B 2
O6B O 0.7832(16) 0.4711(18) 0.535(4) 0.039(5) Uani 0.070(2) 1 d PDU B 2
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
O4A Zn3 O4A 107.12(18) 2_765 .
O4A Zn3 O4A 107.12(18) 2_765 3_675
O4A Zn3 O4A 107.12(18) . 3_675
O4A Zn3 O7 111.73(16) 2_765 .
O4A Zn3 O7 111.73(16) . .
O4A Zn3 O7 111.73(16) 3_675 .
O4A Zn3 Zn4 163.72(17) 2_765 .
O4A Zn3 Zn4 80.68(18) . .
O4A Zn3 Zn4 83.36(17) 3_675 .
O7 Zn3 Zn4 52.09(3) . .
O4A Zn3 Zn4 80.68(18) 2_765 2_765
O4A Zn3 Zn4 83.36(17) . 2_765
O4A Zn3 Zn4 163.72(17) 3_675 2_765
O7 Zn3 Zn4 52.09(3) . 2_765
Zn4 Zn3 Zn4 86.21(4) . 2_765
O4A Zn3 Zn4 83.36(16) 2_765 3_675
O4A Zn3 Zn4 163.72(17) . 3_675
O4A Zn3 Zn4 80.68(18) 3_675 3_675
O7 Zn3 Zn4 52.09(3) . 3_675
Zn4 Zn3 Zn4 86.21(4) . 3_675
Zn4 Zn3 Zn4 86.21(4) 2_765 3_675
O4A Zn3 Zn4 123.67(18) 2_765 6_655
O4A Zn3 Zn4 76.06(16) . 6_655
O4A Zn3 Zn4 126.06(16) 3_675 6_655
O7 Zn3 Zn4 35.693(19) . 6_655
Zn4 Zn3 Zn4 43.19(2) . 6_655
Zn4 Zn3 Zn4 43.19(2) 2_765 6_655
Zn4 Zn3 Zn4 87.79(4) 3_675 6_655
O4A Zn3 Zn4 126.06(16) 2_765 5_565
O4A Zn3 Zn4 123.67(18) . 5_565
O4A Zn3 Zn4 76.06(16) 3_675 5_565
O7 Zn3 Zn4 35.693(19) . 5_565
Zn4 Zn3 Zn4 43.19(2) . 5_565
Zn4 Zn3 Zn4 87.79(4) 2_765 5_565
Zn4 Zn3 Zn4 43.19(2) 3_675 5_565
Zn4 Zn3 Zn4 60.70(3) 6_655 5_565
O4A Zn3 Zn4 76.06(16) 2_765 4_775
O4A Zn3 Zn4 126.06(16) . 4_775
O4A Zn3 Zn4 123.67(18) 3_675 4_775
O7 Zn3 Zn4 35.693(19) . 4_775
Zn4 Zn3 Zn4 87.79(4) . 4_775
Zn4 Zn3 Zn4 43.19(2) 2_765 4_775
Zn4 Zn3 Zn4 43.19(2) 3_675 4_775
Zn4 Zn3 Zn4 60.70(3) 6_655 4_775
Zn4 Zn3 Zn4 60.70(3) 5_565 4_775
O7 Zn4 O3A 113.70(15) . 5_565
O7 Zn4 O3 110.22(14) . .
O3A Zn4 O3 104.8(2) 5_565 .
O7 Zn4 O4 109.84(15) . 3_675
O3A Zn4 O4 108.3(2) 5_565 3_675
O3 Zn4 O4 109.9(2) . 3_675
O7 Zn4 Zn4 55.890(9) . 6_655
O3A Zn4 Zn4 83.27(17) 5_565 6_655
O3 Zn4 Zn4 74.87(15) . 6_655
O4 Zn4 Zn4 165.15(15) 3_675 6_655
O7 Zn4 Zn4 55.890(9) . 5_565
O3A Zn4 Zn4 83.19(18) 5_565 5_565
O3 Zn4 Zn4 166.10(14) . 5_565
O4 Zn4 Zn4 77.48(16) 3_675 5_565
Zn4 Zn4 Zn4 95.16(4) 6_655 5_565
O7 Zn4 Zn3 54.96(3) . .
O3A Zn4 Zn3 168.66(16) 5_565 .
O3 Zn4 Zn3 81.19(15) . .
O4 Zn4 Zn3 77.98(16) 3_675 .
Zn4 Zn4 Zn3 89.14(3) 6_655 .
Zn4 Zn4 Zn3 89.14(3) 5_565 .
O7 Zn4 Zn3 37.257(19) . 4_775
O3A Zn4 Zn3 76.45(15) 5_565 4_775
O3 Zn4 Zn3 122.35(15) . 4_775
O4 Zn4 Zn3 124.63(15) 3_675 4_775
Zn4 Zn4 Zn3 47.68(2) 6_655 4_775
Zn4 Zn4 Zn3 47.68(2) 5_565 4_775
Zn3 Zn4 Zn3 92.21(5) . 4_775
C14 O3 Zn4 132.0(3) . .
C14 O4 Zn4 131.9(3) . 2_765
C14 O3A Zn4 130.6(4) . 6_655
C14 O4A Zn3 127.5(4) . .
Zn4 O7 Zn4 68.220(19) 6_655 2_765
Zn4 O7 Zn4 111.780(19) 6_655 4_775
Zn4 O7 Zn4 68.220(19) 2_765 4_775
Zn4 O7 Zn4 68.220(19) 6_655 .
Zn4 O7 Zn4 111.780(19) 2_765 .
Zn4 O7 Zn4 180.0 4_775 .
Zn4 O7 Zn4 180.0 6_655 3_675
Zn4 O7 Zn4 111.780(19) 2_765 3_675
Zn4 O7 Zn4 68.220(19) 4_775 3_675
Zn4 O7 Zn4 111.780(19) . 3_675
Zn4 O7 Zn4 111.780(19) 6_655 5_565
Zn4 O7 Zn4 180.0 2_765 5_565
Zn4 O7 Zn4 111.780(19) 4_775 5_565
Zn4 O7 Zn4 68.220(19) . 5_565
Zn4 O7 Zn4 68.220(19) 3_675 5_565
Zn4 O7 Zn3 107.05(2) 6_655 .
Zn4 O7 Zn3 72.95(2) 2_765 .
Zn4 O7 Zn3 107.05(2) 4_775 .
Zn4 O7 Zn3 72.95(2) . .
Zn4 O7 Zn3 72.95(2) 3_675 .
Zn4 O7 Zn3 107.05(2) 5_565 .
Zn4 O7 Zn3 72.95(2) 6_655 4_775
Zn4 O7 Zn3 107.05(2) 2_765 4_775
Zn4 O7 Zn3 72.95(2) 4_775 4_775
Zn4 O7 Zn3 107.05(2) . 4_775
Zn4 O7 Zn3 107.05(2) 3_675 4_775
Zn4 O7 Zn3 72.95(2) 5_565 4_775
Zn3 O7 Zn3 180.0 . 4_775
Zn1B O9 Zn1B 116.10(11) . 3_665
Zn1B O9 Zn1B 116.10(11) . 2_655
Zn1B O9 Zn1B 116.10(11) 3_665 2_655
Zn1B O9 Zn1 62.94(15) . 2_655
Zn1B O9 Zn1 69.75(14) 3_665 2_655
Zn1B O9 Zn1 172.2(2) 2_655 2_655
Zn1B O9 Zn1 69.75(14) . 3_665
Zn1B O9 Zn1 172.2(2) 3_665 3_665
Zn1B O9 Zn1 62.94(15) 2_655 3_665
Zn1 O9 Zn1 110.49(9) 2_655 3_665
Zn1B O9 Zn1 172.2(2) . .
Zn1B O9 Zn1 62.94(15) 3_665 .
Zn1B O9 Zn1 69.75(14) 2_655 .
Zn1 O9 Zn1 110.49(9) 2_655 .
Zn1 O9 Zn1 110.49(9) 3_665 .
Zn1B O9 Zn2 78.46(17) . .
Zn1B O9 Zn2 78.46(17) 3_665 .
Zn1B O9 Zn2 78.46(17) 2_655 .
Zn1 O9 Zn2 108.43(9) 2_655 .
Zn1 O9 Zn2 108.43(9) 3_665 .
Zn1 O9 Zn2 108.43(9) . .
Zn1B O9 Zn2B 101.54(17) . .
Zn1B O9 Zn2B 101.54(17) 3_665 .
Zn1B O9 Zn2B 101.54(17) 2_655 .
Zn1 O9 Zn2B 71.57(9) 2_655 .
Zn1 O9 Zn2B 71.57(9) 3_665 .
Zn1 O9 Zn2B 71.57(9) . .
Zn2 O9 Zn2B 179.93(1) . .
N2 N1 C7 115.8(3) . .
N1 N2 C8 115.9(3) . .
N3 N3 C21 113.1(4) 4_766 .
O1B C1 O1 74.0(19) . .
O1B C1 O2 84.6(17) . .
O1 C1 O2 126.0(3) . .
O1B C1 O2B 141(2) . .
O1 C1 O2B 85.2(18) . .
O2 C1 O2B 81.7(17) . .
O1B C1 C2 115.9(17) . .
O1 C1 C2 117.8(3) . .
O2 C1 C2 116.2(3) . .
O2B C1 C2 102.6(17) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 118.0(3) . .
C7 C2 C1 122.5(3) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.1(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 119.9(3) . .
C6 C7 N1 123.3(3) . .
C2 C7 N1 116.7(3) . .
C9 C8 C13 119.9(3) . .
C9 C8 N2 122.5(3) . .
C13 C8 N2 117.6(3) . .
C10 C9 C8 120.1(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.3(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 119.0(3) . .
C12 C13 C14 118.0(3) . .
C8 C13 C14 123.0(3) . .
O3A C14 O3 71.9(4) . .
O3A C14 O4 75.3(4) . .
O3 C14 O4 122.5(4) . .
O3A C14 O4A 129.4(4) . .
O3 C14 O4A 84.5(4) . .
O4 C14 O4A 81.5(4) . .
O3A C14 C13 120.3(4) . .
O3 C14 C13 119.2(3) . .
O4 C14 C13 118.1(3) . .
O4A C14 C13 110.3(4) . .
O5 C15 O6B 70.7(18) . .
O5 C15 O6 126.3(3) . .
O6B C15 O6 81.6(17) . .
O5 C15 O5B 71.0(17) . .
O6B C15 O5B 115(3) . .
O6 C15 O5B 80.9(18) . .
O5 C15 C16 118.5(3) . .
O6B C15 C16 119.9(17) . .
O6 C15 C16 115.2(3) . .
O5B C15 C16 124.5(17) . .
C17 C16 C21 119.5(3) . .
C17 C16 C15 118.2(3) . .
C21 C16 C15 122.3(3) . .
C18 C17 C16 120.9(3) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.5(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C21 119.9(4) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 119.2(3) . .
C20 C21 N3 121.7(3) . .
C16 C21 N3 118.8(3) . .
O1 Zn1 O9 110.58(9) 2_655 .
O1 Zn1 O2 109.96(12) 2_655 .
O9 Zn1 O2 110.74(9) . .
O1 Zn1 O5 104.84(12) 2_655 2_655
O9 Zn1 O5 112.85(12) . 2_655
O2 Zn1 O5 107.67(12) . 2_655
O1 Zn1 Zn2 122.29(8) 2_655 .
O9 Zn1 Zn2 35.83(9) . .
O2 Zn1 Zn2 124.58(8) . .
O5 Zn1 Zn2 77.02(8) 2_655 .
O6 Zn2 O6 107.34(8) 3_665 .
O6 Zn2 O6 107.34(8) 3_665 2_655
O6 Zn2 O6 107.34(8) . 2_655
O6 Zn2 O9 111.53(8) 3_665 .
O6 Zn2 O9 111.53(8) . .
O6 Zn2 O9 111.53(8) 2_655 .
O6 Zn2 Zn1 75.79(8) 3_665 2_655
O6 Zn2 Zn1 125.00(8) . 2_655
O6 Zn2 Zn1 124.44(8) 2_655 2_655
O9 Zn2 Zn1 35.752(11) . 2_655
O6 Zn2 Zn1 124.44(8) 3_665 3_665
O6 Zn2 Zn1 75.79(8) . 3_665
O6 Zn2 Zn1 125.00(8) 2_655 3_665
O9 Zn2 Zn1 35.737(11) . 3_665
Zn1 Zn2 Zn1 60.771(18) 2_655 3_665
O6 Zn2 Zn1 125.00(8) 3_665 .
O6 Zn2 Zn1 124.44(8) . .
O6 Zn2 Zn1 75.79(8) 2_655 .
O9 Zn2 Zn1 35.722(11) . .
Zn1 Zn2 Zn1 60.771(18) 2_655 .
Zn1 Zn2 Zn1 60.771(18) 3_665 .
C1 O1 Zn1 131.1(2) . 3_665
C1 O2 Zn1 130.3(2) . .
C15 O5 Zn1 129.3(2) . 3_665
C15 O6 Zn2 131.6(2) . .
O1B Zn1B O9 127.0(6) 3_665 .
O1B Zn1B O6B 108.2(13) 3_665 3_665
O9 Zn1B O6B 109.2(8) . 3_665
O1B Zn1B O5B 105.3(15) 3_665 .
O9 Zn1B O5B 100.3(9) . .
O6B Zn1B O5B 104.2(15) 3_665 .
O2B Zn2B O2B 110.9(7) 3_665 2_655
O2B Zn2B O2B 110.9(7) 3_665 .
O2B Zn2B O2B 110.9(7) 2_655 .
O2B Zn2B O9 108.0(8) 3_665 .
O2B Zn2B O9 108.0(8) 2_655 .
O2B Zn2B O9 108.0(8) . .
C1 O1B Zn1B 115(2) . 2_655
C1 O2B Zn2B 127(2) . .
C15 O5B Zn1B 142(3) . .
C15 O6B Zn1B 135(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn3 O4A 1.943(5) 2_765
Zn3 O4A 1.943(5) .
Zn3 O4A 1.943(5) 3_675
Zn3 O7 1.9985(13) .
Zn3 Zn4 3.1561(13) 6_655
Zn3 Zn4 3.1561(13) 5_565
Zn3 Zn4 3.1561(13) 4_775
Zn4 O7 1.9260(7) .
Zn4 O3A 1.933(5) 5_565
Zn4 O3 1.945(4) .
Zn4 O4 1.950(5) 3_675
Zn4 Zn3 3.1561(13) 4_775
O3 C14 1.263(5) .
O4 C14 1.303(6) .
O4 Zn4 1.950(5) 2_765
O3A C14 1.166(6) .
O3A Zn4 1.933(5) 6_655
O4A C14 1.307(6) .
O7 Zn4 1.9260(7) 6_655
O7 Zn4 1.9260(7) 2_765
O7 Zn4 1.9260(7) 4_775
O7 Zn4 1.9260(7) 3_675
O7 Zn4 1.9260(7) 5_565
O7 Zn3 1.9985(13) 4_775
O9 Zn1B 1.909(5) .
O9 Zn1B 1.909(5) 3_665
O9 Zn1B 1.909(5) 2_655
O9 Zn1 1.9393(11) 2_655
O9 Zn1 1.9393(11) 3_665
O9 Zn1 1.9393(11) .
O9 Zn2 1.944(3) .
O9 Zn2B 2.168(9) .
N1 N2 1.189(4) .
N1 C7 1.432(5) .
N2 C8 1.433(4) .
N3 N3 1.239(6) 4_766
N3 C21 1.431(4) .
C1 O1B 1.240(11) .
C1 O1 1.245(4) .
C1 O2 1.276(4) .
C1 O2B 1.288(11) .
C1 C2 1.503(4) .
C2 C3 1.379(5) .
C2 C7 1.395(5) .
C3 C4 1.385(5) .
C3 H3 0.9300 .
C4 C5 1.381(7) .
C4 H4 0.9300 .
C5 C6 1.377(6) .
C5 H5 0.9300 .
C6 C7 1.386(5) .
C6 H6 0.9300 .
C8 C9 1.389(5) .
C8 C13 1.393(4) .
C9 C10 1.378(6) .
C9 H9 0.9300 .
C10 C11 1.383(6) .
C10 H10 0.9300 .
C11 C12 1.375(5) .
C11 H11 0.9300 .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 C14 1.492(4) .
C15 O5 1.252(4) .
C15 O6B 1.257(10) .
C15 O6 1.257(4) .
C15 O5B 1.267(11) .
C15 C16 1.494(4) .
C16 C17 1.387(4) .
C16 C21 1.401(4) .
C17 C18 1.376(5) .
C17 H17 0.9300 .
C18 C19 1.373(6) .
C18 H18 0.9300 .
C19 C20 1.391(6) .
C19 H19 0.9300 .
C20 C21 1.396(5) .
C20 H20 0.9300 .
Zn1 O1 1.939(2) 2_655
Zn1 O2 1.943(2) .
Zn1 O5 1.949(2) 2_655
Zn1 Zn2 3.1502(7) .
Zn2 O6 1.934(2) 3_665
Zn2 O6 1.934(2) .
Zn2 O6 1.934(2) 2_655
Zn2 Zn1 3.1502(7) 2_655
Zn2 Zn1 3.1502(7) 3_665
O1 Zn1 1.939(2) 3_665
O5 Zn1 1.949(2) 3_665
Zn1B O1B 1.86(3) 3_665
Zn1B O6B 1.96(3) 3_665
Zn1B O5B 2.08(3) .
Zn2B O2B 1.96(3) 3_665
Zn2B O2B 1.96(3) 2_655
Zn2B O2B 1.96(3) .
O1B Zn1B 1.86(3) 2_655
O6B Zn1B 1.96(3) 2_655
