#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121409.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_4121409
loop_
_publ_author_name
'Aggarwal, Himanshu'
'Bhatt, Prashant M.'
'Bezuidenhout, Charl X.'
'Barbour, Leonard J.'
_publ_contact_author
;
  Prof. Leonard J. Barbour
  Department of Chemistry and Polymer Science,
  University of Stellenbosch,
  Stellenbosch 7600, 
  South Africa.
;
_publ_section_title
;
 Direct evidence for single-crystal to single-crystal switching of degree
 of interpenetration in a metal-organic framework.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3776
_journal_page_last               3779
_journal_paper_doi               10.1021/ja500530y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C34H20N2O8Zn2, C17H10NO4Zn, 0.4(C3H7NO)'
_chemical_formula_sum            'C52.2 H32.8 N3.4 O12.4 Zn3'
_chemical_formula_weight         1102.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0963(3)
_cell_length_b                   19.9054(3)
_cell_length_c                   14.0678(2)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.23
_cell_volume                     4761.36(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41287
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0408
_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)+(0.0398P)²+6.5461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                9008
_reflns_number_total             11153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500530y_si_003.cif
_cod_data_source_block           LJB_3f_trasformed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C52.20 H32.80 N3.40 O12.40 Zn3'
_cod_database_code               4121409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -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
Zn1 Zn 0.33402(2) 0.17228(3) 0.05678(3) 0.01555(9) Uani 1 1 d . . .
Zn2 Zn 0.32541(2) 0.17199(3) 0.26505(3) 0.01585(9) Uani 1 1 d . . .
N1 N 0.33225(19) 0.1747(3) -0.0876(2) 0.0231(7) Uani 1 1 d U . .
N2 N 0.32544(18) 0.1748(4) 0.4098(2) 0.0215(7) Uani 1 1 d U . .
O6 O 0.2425(3) 0.1010(2) 0.2292(3) 0.0294(11) Uani 1 1 d U . .
O5 O 0.2517(3) 0.0990(2) 0.0723(4) 0.0323(11) Uani 1 1 d U . .
O7 O -0.0819(3) -0.2578(2) 0.0967(3) 0.0310(11) Uani 1 1 d U . .
O3 O -0.0826(3) 0.6013(2) 0.0917(3) 0.0315(11) Uani 1 1 d U . .
O8 O -0.0916(3) -0.2562(2) 0.2536(3) 0.0312(11) Uani 1 1 d U . .
O4 O -0.0935(3) 0.5983(2) 0.2476(3) 0.0324(11) Uani 1 1 d U . .
O2 O 0.2421(3) 0.2427(2) 0.2251(4) 0.0315(11) Uani 1 1 d U . .
O1 O 0.2519(3) 0.2455(2) 0.0678(4) 0.0344(11) Uani 1 1 d U . .
C24 C -0.0654(3) -0.2348(3) 0.1796(5) 0.0218(13) Uani 1 1 d DU . .
C18 C 0.0809(4) -0.0562(3) 0.2021(5) 0.0251(13) Uani 1 1 d U . .
C1 C 0.1230(4) 0.3400(3) 0.2013(5) 0.0318(15) Uani 1 1 d U . .
H1 H 0.1203 0.3093 0.2525 0.038 Uiso 1 1 calc R . .
C5 C 0.0815(4) 0.4459(3) 0.1225(5) 0.0326(15) Uani 1 1 d U . .
C23 C 0.2276(4) 0.0763(3) 0.1473(5) 0.0232(14) Uani 1 1 d DU . .
C9 C -0.0174(4) 0.5141(3) 0.1833(5) 0.0261(14) Uani 1 1 d DU . .
C14 C 0.1759(3) 0.0146(3) 0.1374(5) 0.0217(13) Uani 1 1 d DU . .
C13 C 0.1276(4) 0.0005(3) 0.2074(5) 0.0235(13) Uani 1 1 d U . .
H13 H 0.1265 0.0302 0.2601 0.028 Uiso 1 1 calc R . .
C12 C -0.0680(4) 0.5759(3) 0.1726(5) 0.0249(14) Uani 1 1 d DU . .
C11 C 0.2266(4) 0.2670(3) 0.1420(5) 0.0233(13) Uani 1 1 d DU . .
C21 C -0.0107(4) -0.1756(3) 0.1885(5) 0.0228(13) Uani 1 1 d DU . .
C22 C 0.0375(4) -0.1616(3) 0.1197(5) 0.0261(13) Uani 1 1 d U . .
H22 H 0.0401 -0.1922 0.0683 0.031 Uiso 1 1 calc R . .
C2 C 0.1727(4) 0.3267(3) 0.1345(5) 0.0266(13) Uani 1 1 d DU . .
C20 C -0.0121(4) -0.1315(3) 0.2680(5) 0.0284(13) Uani 1 1 d U . .
H20 H -0.0434 -0.1424 0.3178 0.034 Uiso 1 1 calc R . .
C19 C 0.0318(4) -0.0728(3) 0.2738(5) 0.0329(13) Uani 1 1 d U . .
H19 H 0.0289 -0.0433 0.3265 0.039 Uiso 1 1 calc R . .
C6 C 0.0745(4) 0.3990(3) 0.1970(5) 0.0320(15) Uani 1 1 d U . .
Zn3 Zn 0.49648(3) 0.63775(2) 0.60404(3) 0.01531(9) Uani 1 1 d . . .
O9 O 0.4166(3) 0.7104(2) 0.5681(4) 0.0300(11) Uani 1 1 d U . .
N3 N 0.49804(19) 0.6360(3) 0.7493(2) 0.0199(7) Uani 1 1 d U . .
O10 O 0.4166(3) 0.7056(2) 0.4083(3) 0.0305(10) Uani 1 1 d U . .
O11 O 0.0755(3) 1.0618(2) 0.5913(3) 0.0290(10) Uani 1 1 d U . .
O12 O 0.0899(3) 1.06789(19) 0.4360(3) 0.0274(11) Uani 1 1 d U . .
C36 C 0.3399(4) 0.7885(3) 0.4752(5) 0.0263(13) Uani 1 1 d DU . .
C40 C 0.2517(4) 0.8678(3) 0.5440(5) 0.0221(12) Uani 1 1 d U . .
C46 C 0.1027(3) 1.0416(3) 0.5165(5) 0.0210(13) Uani 1 1 d DU . .
C43 C 0.1557(3) 0.9808(3) 0.5265(5) 0.0235(13) Uani 1 1 d DU . .
C45 C 0.3955(3) 0.7305(3) 0.4839(5) 0.0239(13) Uani 1 1 d DU . .
C39 C 0.2422(4) 0.9039(3) 0.4570(5) 0.0312(14) Uani 1 1 d U . .
C35 C 0.3007(4) 0.8083(3) 0.5501(5) 0.0242(13) Uani 1 1 d U . .
H35 H 0.3057 0.7827 0.6074 0.029 Uiso 1 1 calc R . .
C42 C 0.1651(4) 0.9431(3) 0.6133(5) 0.0341(14) Uani 1 1 d U . .
H42 H 0.1388 0.9570 0.6662 0.041 Uiso 1 1 calc R . .
C49 C 0.4994(3) 0.6356(4) 0.9471(3) 0.0258(9) Uani 1 1 d U . .
C25 C 0.3984(2) 0.1715(4) -0.1309(3) 0.0268(8) Uani 1 1 d U . .
H25 H 0.4471 0.1679 -0.0921 0.032 Uiso 1 1 calc R . .
C30 C 0.2720(3) 0.1417(4) 0.4533(3) 0.0270(10) Uani 1 1 d U . .
H30 H 0.2327 0.1169 0.4154 0.032 Uiso 1 1 calc R . .
C31 C 0.2708(3) 0.1418(4) 0.5511(3) 0.0280(10) Uani 1 1 d U . .
H31 H 0.2313 0.1174 0.5792 0.034 Uiso 1 1 calc R . .
C27 C 0.3285(2) 0.1774(4) -0.2864(3) 0.0253(10) Uani 1 1 d U . .
C32 C 0.3269(2) 0.1772(4) 0.6083(3) 0.0267(10) Uani 1 1 d U . .
C47 C 0.4385(3) 0.6625(3) 0.7918(3) 0.0242(12) Uani 1 1 d U . .
H47 H 0.3957 0.6822 0.7531 0.029 Uiso 1 1 calc R . .
C26 C 0.3993(2) 0.1732(4) -0.2285(3) 0.0301(8) Uani 1 1 d U . .
H26 H 0.4478 0.1716 -0.2560 0.036 Uiso 1 1 calc R . .
C48 C 0.4371(3) 0.6622(3) 0.8898(3) 0.0271(13) Uani 1 1 d U . .
H48 H 0.3932 0.6803 0.9175 0.032 Uiso 1 1 calc R . .
C51 C 0.5571(3) 0.6092(3) 0.8050(3) 0.0326(11) Uani 1 1 d U . .
H51 H 0.5987 0.5889 0.7755 0.039 Uiso 1 1 calc R . .
C37 C 0.3294(4) 0.8254(3) 0.3877(5) 0.0351(14) Uani 1 1 d U . .
H37 H 0.3559 0.8113 0.3350 0.042 Uiso 1 1 calc R . .
C38 C 0.2816(4) 0.8813(3) 0.3787(4) 0.0396(16) Uani 1 1 d U . .
H38 H 0.2748 0.9048 0.3197 0.048 Uiso 1 1 calc R . .
C50 C 0.5616(3) 0.6091(3) 0.9034(3) 0.0383(13) Uani 1 1 d U . .
H50 H 0.6063 0.5911 0.9405 0.046 Uiso 1 1 calc R . .
C41 C 0.2102(4) 0.8888(3) 0.6205(5) 0.0332(13) Uani 1 1 d U . .
H41 H 0.2148 0.8636 0.6782 0.040 Uiso 1 1 calc R . .
C28 C 0.2595(3) 0.1832(3) -0.2423(3) 0.0414(15) Uani 1 1 d U . .
H28 H 0.2102 0.1879 -0.2795 0.050 Uiso 1 1 calc R . .
C29 C 0.2637(2) 0.1819(3) -0.1433(3) 0.0363(13) Uani 1 1 d U . .
H29 H 0.2165 0.1863 -0.1136 0.044 Uiso 1 1 calc R . .
C33 C 0.3813(3) 0.2142(3) 0.5627(3) 0.0365(11) Uani 1 1 d U . .
H33 H 0.4204 0.2402 0.5991 0.044 Uiso 1 1 calc R . .
C34 C 0.3777(3) 0.2128(3) 0.4639(3) 0.0351(11) Uani 1 1 d U . .
H34 H 0.4135 0.2397 0.4333 0.042 Uiso 1 1 calc R . .
C10 C 0.0351(5) 0.5020(3) 0.1173(5) 0.0344(16) Uani 1 1 d U . .
H10 H 0.0392 0.5334 0.0672 0.041 Uiso 1 1 calc R . .
C7 C 0.0196(4) 0.4123(4) 0.2624(5) 0.051(2) Uani 1 1 d U . .
H7 H 0.0142 0.3810 0.3123 0.061 Uiso 1 1 calc R . .
C44 C 0.1945(4) 0.9606(3) 0.4515(5) 0.0297(14) Uani 1 1 d U . .
H44 H 0.1887 0.9859 0.3939 0.036 Uiso 1 1 calc R . .
N4 N 0.0000 0.4898(5) 0.5000 0.066(3) Uani 0.80 2 d SPDU . .
O13 O 0.0000 0.3742(4) 0.5000 0.085(3) Uani 0.80 2 d SPDU . .
C8 C -0.0251(4) 0.4675(3) 0.2566(5) 0.0438(17) Uani 1 1 d U . .
H8 H -0.0618 0.4751 0.3017 0.053 Uiso 1 1 calc R . .
C16 C 0.1339(4) -0.0851(3) 0.0531(5) 0.0376(15) Uani 1 1 d U . .
H16 H 0.1363 -0.1147 0.0004 0.045 Uiso 1 1 calc R . .
C17 C 0.0845(4) -0.1011(3) 0.1232(5) 0.0261(13) Uani 1 1 d U . .
C15 C 0.1777(4) -0.0294(3) 0.0580(5) 0.0365(15) Uani 1 1 d U . .
H15 H 0.2100 -0.0193 0.0088 0.044 Uiso 1 1 calc R . .
C53 C 0.0441(11) 0.5487(8) 0.4764(16) 0.100(5) Uani 0.40 1 d PDU A -1
H53A H 0.0887 0.5349 0.4425 0.150 Uiso 0.40 1 calc PR A -1
H53B H 0.0635 0.5723 0.5353 0.150 Uiso 0.40 1 calc PR A -1
H53C H 0.0098 0.5787 0.4356 0.150 Uiso 0.40 1 calc PR A -1
C52 C 0.0301(8) 0.4287(5) 0.4934(10) 0.064(4) Uani 0.40 1 d PDU A -1
H52 H 0.0838 0.4276 0.4816 0.077 Uiso 0.40 1 calc PR A -1
C4 C 0.1332(5) 0.4306(4) 0.0517(6) 0.055(2) Uani 1 1 d U . .
H4 H 0.1383 0.4611 0.0007 0.066 Uiso 1 1 calc R . .
C3 C 0.1762(5) 0.3708(4) 0.0577(6) 0.048(2) Uani 1 1 d U . .
H3 H 0.2084 0.3598 0.0088 0.058 Uiso 1 1 calc R . .
C54 C -0.0818(6) 0.5020(10) 0.5154(15) 0.100(5) Uani 0.40 1 d PDU A -1
H54A H -0.1063 0.5311 0.4646 0.150 Uiso 0.40 1 calc PR A -1
H54B H -0.0840 0.5239 0.5775 0.150 Uiso 0.40 1 calc PR A -1
H54C H -0.1101 0.4591 0.5145 0.150 Uiso 0.40 1 calc PR A -1
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
N1 Zn1 O3 101.3(2) . 3_545
N1 Zn1 O7 101.3(2) . 3
O3 Zn1 O7 87.22(12) 3_545 3
N1 Zn1 O1 96.9(2) . .
O3 Zn1 O1 161.76(19) 3_545 .
O7 Zn1 O1 87.8(2) 3 .
N1 Zn1 O5 100.6(2) . .
O3 Zn1 O5 87.2(2) 3_545 .
O7 Zn1 O5 158.05(19) 3 .
O1 Zn1 O5 90.85(12) . .
N1 Zn1 Zn2 176.11(11) . .
O3 Zn1 Zn2 82.22(14) 3_545 .
O7 Zn1 Zn2 80.48(14) 3 .
O1 Zn1 Zn2 79.65(14) . .
O5 Zn1 Zn2 77.73(14) . .
O6 Zn2 O8 161.11(19) . 3
O6 Zn2 N2 101.3(2) . .
O8 Zn2 N2 97.6(2) 3 .
O6 Zn2 O2 87.84(11) . .
O8 Zn2 O2 88.1(2) 3 .
N2 Zn2 O2 100.6(2) . .
O6 Zn2 O4 86.3(2) . 3_545
O8 Zn2 O4 90.43(12) 3 3_545
N2 Zn2 O4 102.1(2) . 3_545
O2 Zn2 O4 157.26(19) . 3_545
O6 Zn2 Zn1 81.95(14) . .
O8 Zn2 Zn1 79.18(14) 3 .
N2 Zn2 Zn1 176.69(13) . .
O2 Zn2 Zn1 80.24(14) . .
O4 Zn2 Zn1 77.20(13) 3_545 .
C25 N1 C29 117.6(3) . .
C25 N1 Zn1 121.9(3) . .
C29 N1 Zn1 120.4(3) . .
C30 N2 C34 117.8(4) . .
C30 N2 Zn2 121.3(3) . .
C34 N2 Zn2 120.8(3) . .
C23 O6 Zn2 124.9(4) . .
C23 O5 Zn1 129.2(4) . .
C24 O7 Zn1 126.0(4) . 3_445
C12 O3 Zn1 124.9(4) . 3_455
C24 O8 Zn2 128.3(4) . 3_445
C12 O4 Zn2 130.4(4) . 3_455
C11 O2 Zn2 126.2(4) . .
C11 O1 Zn1 127.6(4) . .
O8 C24 O7 125.7(5) . .
O8 C24 C21 118.2(6) . .
O7 C24 C21 116.1(6) . .
C13 C18 C19 122.3(6) . .
C13 C18 C17 118.7(5) . .
C19 C18 C17 118.9(5) . .
C2 C1 C6 122.1(6) . .
C2 C1 H1 119.0 . .
C6 C1 H1 119.0 . .
C10 C5 C6 118.9(6) . .
C10 C5 C4 122.2(7) . .
C6 C5 C4 118.7(5) . .
O6 C23 O5 125.3(5) . .
O6 C23 C14 117.7(6) . .
O5 C23 C14 117.0(6) . .
C10 C9 C8 119.8(5) . .
C10 C9 C12 118.9(6) . .
C8 C9 C12 121.2(6) . .
C13 C14 C15 119.9(5) . .
C13 C14 C23 119.2(6) . .
C15 C14 C23 120.8(6) . .
C14 C13 C18 121.0(6) . .
C14 C13 H13 119.5 . .
C18 C13 H13 119.5 . .
O3 C12 O4 124.4(5) . .
O3 C12 C9 118.8(6) . .
O4 C12 C9 116.8(6) . .
O1 C11 O2 125.7(5) . .
O1 C11 C2 118.5(6) . .
O2 C11 C2 115.8(6) . .
C22 C21 C20 119.4(5) . .
C22 C21 C24 121.2(6) . .
C20 C21 C24 119.3(6) . .
C21 C22 C17 121.4(6) . .
C21 C22 H22 119.3 . .
C17 C22 H22 119.3 . .
C1 C2 C3 119.6(5) . .
C1 C2 C11 122.0(6) . .
C3 C2 C11 118.4(6) . .
C19 C20 C21 120.9(6) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C19 C18 120.7(6) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C7 C6 C5 118.3(5) . .
C7 C6 C1 123.3(7) . .
C5 C6 C1 118.5(5) . .
O9 Zn3 O10 89.1(2) . 2_656
O9 Zn3 N3 101.6(2) . .
O10 Zn3 N3 99.4(2) 2_656 .
O9 Zn3 O11 160.57(19) . 3_545
O10 Zn3 O11 89.30(14) 2_656 3_545
N3 Zn3 O11 97.8(2) . 3_545
O9 Zn3 O12 88.17(13) . 4_546
O10 Zn3 O12 159.20(19) 2_656 4_546
N3 Zn3 O12 101.33(19) . 4_546
O11 Zn3 O12 86.5(2) 3_545 4_546
O9 Zn3 Zn3 81.21(14) . 2_656
O10 Zn3 Zn3 78.96(14) 2_656 2_656
N3 Zn3 Zn3 176.78(11) . 2_656
O11 Zn3 Zn3 79.48(14) 3_545 2_656
O12 Zn3 Zn3 80.24(13) 4_546 2_656
C45 O9 Zn3 125.5(4) . .
C51 N3 C47 117.5(4) . .
C51 N3 Zn3 121.9(3) . .
C47 N3 Zn3 120.6(3) . .
C45 O10 Zn3 127.6(4) . 2_656
C46 O11 Zn3 127.8(4) . 3_455
C46 O12 Zn3 125.8(4) . 4_556
C35 C36 C37 119.2(5) . .
C35 C36 C45 121.4(6) . .
C37 C36 C45 119.4(6) . .
C41 C40 C39 119.2(5) . .
C41 C40 C35 122.0(6) . .
C39 C40 C35 118.7(5) . .
O12 C46 O11 125.4(5) . .
O12 C46 C43 118.0(6) . .
O11 C46 C43 116.6(6) . .
C44 C43 C42 119.1(5) . .
C44 C43 C46 119.9(6) . .
C42 C43 C46 120.9(6) . .
O10 C45 O9 126.0(5) . .
O10 C45 C36 118.0(6) . .
O9 C45 C36 116.0(6) . .
C44 C39 C40 118.3(5) . .
C44 C39 C38 122.4(6) . .
C40 C39 C38 119.2(5) . .
C36 C35 C40 121.3(6) . .
C36 C35 H35 119.4 . .
C40 C35 H35 119.4 . .
C41 C42 C43 120.5(6) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C48 C49 C50 118.1(4) . .
C48 C49 C49 121.0(5) . 2_657
C50 C49 C49 120.9(4) . 2_657
N1 C25 C26 123.5(4) . .
N1 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
N2 C30 C31 122.9(5) . .
N2 C30 H30 118.6 . .
C31 C30 H30 118.6 . .
C30 C31 C32 120.1(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C26 C27 C28 118.0(4) . .
C26 C27 C32 120.8(4) . 1_554
C28 C27 C32 121.2(4) . 1_554
C31 C32 C33 117.2(4) . .
C31 C32 C27 121.8(4) . 1_556
C33 C32 C27 120.9(4) . 1_556
N3 C47 C48 122.4(5) . .
N3 C47 H47 118.8 . .
C48 C47 H47 118.8 . .
C25 C26 C27 119.1(4) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C49 C48 C47 119.6(5) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
N3 C51 C50 123.6(4) . .
N3 C51 H51 118.2 . .
C50 C51 H51 118.2 . .
C38 C37 C36 120.9(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.6(6) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C51 C50 C49 118.7(4) . .
C51 C50 H50 120.6 . .
C49 C50 H50 120.6 . .
C42 C41 C40 121.1(6) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C29 C28 C27 119.2(4) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
N1 C29 C28 122.5(4) . .
N1 C29 H29 118.8 . .
C28 C29 H29 118.8 . .
C34 C33 C32 119.2(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
N2 C34 C33 122.5(4) . .
N2 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C5 C10 C9 121.4(7) . .
C5 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C8 C7 C6 122.1(7) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C43 C44 C39 121.7(6) . .
C43 C44 H44 119.1 . .
C39 C44 H44 119.1 . .
C52 N4 C52 47.3(12) 2_556 .
C52 N4 C53 120.7(10) 2_556 2_556
C52 N4 C53 166.1(12) . 2_556
C52 N4 C53 166.1(12) 2_556 .
C52 N4 C53 120.7(10) . .
C53 N4 C53 72.1(18) 2_556 .
C52 N4 C54 123.2(12) 2_556 2_556
C52 N4 C54 76.0(9) . 2_556
C53 N4 C54 115.4(14) 2_556 2_556
C53 N4 C54 45.8(10) . 2_556
C52 N4 C54 76.0(9) 2_556 .
C52 N4 C54 123.2(12) . .
C53 N4 C54 45.8(10) 2_556 .
C53 N4 C54 115.4(14) . .
C54 N4 C54 160.8(18) 2_556 .
C52 O13 C52 52.3(14) 2_556 .
C7 C8 C9 119.4(6) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C15 C16 C17 121.9(6) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 118.8(5) . .
C16 C17 C22 122.6(6) . .
C18 C17 C22 118.6(5) . .
C16 C15 C14 119.6(6) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
O13 C52 N4 130.2(12) . .
O13 C52 H52 114.9 . .
N4 C52 H52 114.9 . .
C3 C4 C5 119.8(7) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C2 C3 C4 121.2(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
N4 C54 H54A 109.5 . .
N4 C54 H54B 109.5 . .
N4 C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.028(3) .
Zn1 O3 2.032(4) 3_545
Zn1 O7 2.037(4) 3
Zn1 O1 2.040(5) .
Zn1 O5 2.054(5) .
Zn1 Zn2 2.9488(5) .
Zn2 O6 2.028(4) .
Zn2 O8 2.032(5) 3
Zn2 N2 2.037(3) .
Zn2 O2 2.039(4) .
Zn2 O4 2.050(4) 3_545
N1 C25 1.340(5) .
N1 C29 1.347(5) .
N2 C30 1.327(7) .
N2 C34 1.345(6) .
O6 C23 1.253(8) .
O5 C23 1.257(8) .
O7 C24 1.258(8) .
O7 Zn1 2.037(4) 3_445
O3 C12 1.246(8) .
O3 Zn1 2.032(4) 3_455
O8 C24 1.250(8) .
O8 Zn2 2.032(5) 3_445
O4 C12 1.265(8) .
O4 Zn2 2.050(4) 3_455
O2 C11 1.268(8) .
O1 C11 1.248(8) .
C24 C21 1.501(5) .
C18 C13 1.381(8) .
C18 C19 1.417(9) .
C18 C17 1.432(5) .
C1 C2 1.356(9) .
C1 C6 1.435(8) .
C1 H1 0.9500 .
C5 C10 1.369(9) .
C5 C6 1.418(6) .
C5 C4 1.432(9) .
C23 C14 1.511(5) .
C9 C10 1.377(9) .
C9 C8 1.403(9) .
C9 C12 1.502(6) .
C14 C13 1.378(9) .
C14 C15 1.423(8) .
C13 H13 0.9500 .
C11 C2 1.500(6) .
C21 C22 1.364(8) .
C21 C20 1.425(8) .
C22 C17 1.446(8) .
C22 H22 0.9500 .
C2 C3 1.397(9) .
C20 C19 1.386(8) .
C20 H20 0.9500 .
C19 H19 0.9500 .
C6 C7 1.405(9) .
Zn3 O9 2.017(4) .
Zn3 O10 2.030(4) 2_656
Zn3 N3 2.041(3) .
Zn3 O11 2.047(4) 3_545
Zn3 O12 2.064(4) 4_546
Zn3 Zn3 2.9423(9) 2_656
O9 C45 1.266(8) .
N3 C51 1.325(6) .
N3 C47 1.341(6) .
O10 C45 1.259(8) .
O10 Zn3 2.030(4) 2_656
O11 C46 1.261(8) .
O11 Zn3 2.047(4) 3_455
O12 C46 1.245(8) .
O12 Zn3 2.064(4) 4_556
C36 C35 1.365(9) .
C36 C37 1.429(9) .
C36 C45 1.493(6) .
C40 C41 1.413(9) .
C40 C39 1.415(6) .
C40 C35 1.447(7) .
C46 C43 1.510(5) .
C43 C44 1.365(9) .
C43 C42 1.427(9) .
C39 C44 1.389(9) .
C39 C38 1.422(9) .
C35 H35 0.9500 .
C42 C41 1.325(9) .
C42 H42 0.9500 .
C49 C48 1.374(7) .
C49 C50 1.386(7) .
C49 C49 1.487(8) 2_657
C25 C26 1.376(6) .
C25 H25 0.9500 .
C30 C31 1.378(6) .
C30 H30 0.9500 .
C31 C32 1.379(8) .
C31 H31 0.9500 .
C27 C26 1.389(6) .
C27 C28 1.395(6) .
C27 C32 1.478(6) 1_554
C32 C33 1.395(7) .
C32 C27 1.478(6) 1_556
C47 C48 1.382(7) .
C47 H47 0.9500 .
C26 H26 0.9500 .
C48 H48 0.9500 .
C51 C50 1.378(6) .
C51 H51 0.9500 .
C37 C38 1.379(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C50 H50 0.9500 .
C41 H41 0.9500 .
C28 C29 1.387(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C33 C34 1.385(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C10 H10 0.9500 .
C7 C8 1.336(9) .
C7 H7 0.9500 .
C44 H44 0.9500 .
N4 C52 1.328(8) 2_556
N4 C52 1.328(8) .
N4 C53 1.451(9) 2_556
N4 C53 1.451(9) .
N4 C54 1.458(9) 2_556
N4 C54 1.458(9) .
O13 C52 1.209(8) 2_556
O13 C52 1.209(8) .
C8 H8 0.9500 .
C16 C15 1.336(9) .
C16 C17 1.401(9) .
C16 H16 0.9500 .
C15 H15 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C52 H52 0.9500 .
C4 C3 1.398(8) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
