#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121410.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_4121410
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
'C34 H20 N2 O8 Zn2, C17 H10 N O4 Zn, 0.32(C3 H7 N O)'
_chemical_formula_sum            'C51.96 H32.24 N3.32 O12.32 Zn3'
_chemical_formula_weight         1096.28
_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                 96.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1323(14)
_cell_length_b                   19.8444(16)
_cell_length_c                   14.0625(12)
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      1.46
_cell_volume                     4753.4(7)
_computing_cell_refinement       'SAINT (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31578
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7875
_exptl_absorpt_correction_T_min  0.7445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.098
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0504
_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)+(0.0450P)²+17.9932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                7191
_reflns_number_total             9843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500530y_si_003.cif
_cod_data_source_block           LJB_3f_crystallized
_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_database_code               4121410
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 0.33368(4) 0.16032(5) 0.05636(5) 0.01652(17) Uani 1 1 d . . .
Zn2 Zn 0.32594(4) 0.16049(5) 0.26488(5) 0.01667(17) Uani 1 1 d . . .
Zn3 Zn 0.49698(5) 0.62701(4) 0.60413(5) 0.01181(16) Uani 1 1 d . . .
O1 O 0.2528(5) 0.2334(4) 0.0677(6) 0.0347(18) Uani 1 1 d U . .
O2 O 0.2428(5) 0.2304(4) 0.2250(6) 0.0323(18) Uani 1 1 d U . .
O3 O -0.0829(5) 0.5884(4) 0.0910(6) 0.0342(18) Uani 1 1 d U . .
O4 O -0.0924(5) 0.5868(4) 0.2467(6) 0.0349(18) Uani 1 1 d U . .
O5 O 0.2499(5) 0.0869(4) 0.0700(5) 0.0310(17) Uani 1 1 d U . .
O6 O 0.2430(5) 0.0888(3) 0.2277(6) 0.0309(17) Uani 1 1 d U . .
O7 O -0.0831(5) -0.2702(4) 0.0968(6) 0.0317(18) Uani 1 1 d U . .
O8 O -0.0923(5) -0.2676(4) 0.2537(6) 0.0335(18) Uani 1 1 d U . .
O9 O 0.4175(5) 0.6992(4) 0.5690(6) 0.0269(16) Uani 1 1 d U . .
O10 O 0.4189(5) 0.6953(4) 0.4095(6) 0.0314(17) Uani 1 1 d U . .
O11 O 0.0774(5) 1.0511(4) 0.5925(5) 0.0261(16) Uani 1 1 d U . .
O12 O 0.0893(4) 1.0559(3) 0.4359(6) 0.0247(17) Uani 1 1 d U . .
O13 O 0.009(2) 0.3650(10) 0.494(3) 0.063(6) Uani 0.32 1 d PDU A -1
N1 N 0.3321(3) 0.1623(6) -0.0879(4) 0.0246(12) Uani 1 1 d U . .
N2 N 0.3253(3) 0.1632(6) -0.5906(3) 0.0207(12) Uani 1 1 d U . .
N3 N 0.4984(3) 0.6258(6) 0.7501(4) 0.0178(12) Uani 1 1 d U . .
N4 N 0.0000 0.4782(9) 0.5000 0.066(4) Uani 0.64 2 d SPDU . .
C1 C 0.1246(7) 0.3311(7) 0.1995(8) 0.043(2) Uani 1 1 d U . .
H1 H 0.1227 0.2997 0.2502 0.052 Uiso 1 1 calc R . .
C2 C 0.1731(6) 0.3177(5) 0.1340(8) 0.034(2) Uani 1 1 d DU . .
C3 C 0.1716(8) 0.3572(7) 0.0528(10) 0.064(3) Uani 1 1 d U . .
H3 H 0.1992 0.3441 0.0007 0.077 Uiso 1 1 calc R . .
C4 C 0.1299(8) 0.4147(7) 0.0499(9) 0.068(3) Uani 1 1 d U . .
H4 H 0.1325 0.4445 -0.0026 0.082 Uiso 1 1 calc R . .
C5 C 0.0818(7) 0.4325(6) 0.1233(9) 0.044(2) Uani 1 1 d U . .
C6 C 0.0769(7) 0.3873(7) 0.1993(9) 0.043(2) Uani 1 1 d U . .
C7 C 0.0227(6) 0.4000(6) 0.2655(8) 0.055(3) Uani 1 1 d U . .
H7 H 0.0175 0.3690 0.3159 0.066 Uiso 1 1 calc R . .
C8 C -0.0231(6) 0.4577(6) 0.2573(7) 0.050(2) Uani 1 1 d U . .
H8 H -0.0595 0.4660 0.3025 0.059 Uiso 1 1 calc R . .
C9 C -0.0162(6) 0.5050(5) 0.1814(8) 0.033(2) Uani 1 1 d DU . .
C10 C 0.0314(7) 0.4907(6) 0.1146(9) 0.042(2) Uani 1 1 d U . .
H10 H 0.0320 0.5195 0.0607 0.050 Uiso 1 1 calc R . .
C11 C 0.2265(6) 0.2575(5) 0.1414(8) 0.0252(18) Uani 1 1 d DU . .
C12 C -0.0674(6) 0.5660(5) 0.1730(8) 0.0279(18) Uani 1 1 d DU . .
C13 C 0.1288(6) -0.0099(5) 0.2083(7) 0.0219(18) Uani 1 1 d U . .
H13 H 0.1281 0.0191 0.2619 0.026 Uiso 1 1 calc R . .
C14 C 0.1767(6) 0.0048(4) 0.1372(7) 0.0221(17) Uani 1 1 d DU . .
C15 C 0.1790(6) -0.0404(5) 0.0595(7) 0.034(2) Uani 1 1 d U . .
H15 H 0.2124 -0.0307 0.0115 0.041 Uiso 1 1 calc R . .
C16 C 0.1335(6) -0.0983(5) 0.0518(7) 0.037(2) Uani 1 1 d U . .
H16 H 0.1364 -0.1279 -0.0007 0.045 Uiso 1 1 calc R . .
C17 C 0.0830(6) -0.1133(5) 0.1218(8) 0.0286(17) Uani 1 1 d U . .
C18 C 0.0811(6) -0.0686(5) 0.2004(8) 0.0244(16) Uani 1 1 d U . .
C19 C 0.0330(6) -0.0865(5) 0.2737(7) 0.0305(19) Uani 1 1 d U . .
H19 H 0.0316 -0.0573 0.3271 0.037 Uiso 1 1 calc R . .
C20 C -0.0105(6) -0.1434(5) 0.2696(7) 0.030(2) Uani 1 1 d U . .
H20 H -0.0405 -0.1548 0.3203 0.036 Uiso 1 1 calc R . .
C21 C -0.0109(6) -0.1853(5) 0.1902(8) 0.0262(18) Uani 1 1 d DU . .
C22 C 0.0380(6) -0.1714(5) 0.1203(7) 0.030(2) Uani 1 1 d U . .
H22 H 0.0409 -0.2027 0.0698 0.036 Uiso 1 1 calc R . .
C23 C 0.2271(6) 0.0661(4) 0.1476(7) 0.0217(17) Uani 1 1 d DU . .
C24 C -0.0649(6) -0.2444(5) 0.1798(8) 0.0236(18) Uani 1 1 d DU . .
C25 C 0.2649(4) 0.1696(6) -0.1432(5) 0.0420(19) Uani 1 1 d U . .
H25 H 0.2178 0.1739 -0.1136 0.050 Uiso 1 1 calc R . .
C26 C 0.2604(4) 0.1713(5) -0.2424(5) 0.044(2) Uani 1 1 d U . .
H26 H 0.2110 0.1761 -0.2794 0.053 Uiso 1 1 calc R . .
C27 C 0.3287(4) 0.1659(7) -0.2870(4) 0.0275(16) Uani 1 1 d U . .
C28 C 0.3989(4) 0.1623(7) -0.2296(5) 0.0291(14) Uani 1 1 d U . .
H28 H 0.4472 0.1612 -0.2570 0.035 Uiso 1 1 calc R . .
C29 C 0.3981(4) 0.1604(6) -0.1320(5) 0.0281(14) Uani 1 1 d U . .
H29 H 0.4469 0.1575 -0.0933 0.034 Uiso 1 1 calc R . .
C30 C 0.3786(5) 0.1992(5) -0.5350(5) 0.0358(17) Uani 1 1 d U . .
H30 H 0.4159 0.2247 -0.5653 0.043 Uiso 1 1 calc R . .
C31 C 0.3825(5) 0.2013(4) -0.4370(5) 0.0360(17) Uani 1 1 d U . .
H31 H 0.4217 0.2273 -0.4007 0.043 Uiso 1 1 calc R . .
C32 C 0.3276(4) 0.1645(7) -0.3921(4) 0.0267(15) Uani 1 1 d U . .
C33 C 0.2723(5) 0.1316(6) -0.4499(5) 0.0303(18) Uani 1 1 d U . .
H33 H 0.2322 0.1079 -0.4221 0.036 Uiso 1 1 calc R . .
C34 C 0.2720(5) 0.1312(6) -0.5474(5) 0.0256(16) Uani 1 1 d U . .
H34 H 0.2319 0.1071 -0.5850 0.031 Uiso 1 1 calc R . .
C35 C 0.2998(6) 0.7987(5) 0.5484(8) 0.0264(19) Uani 1 1 d U . .
H35 H 0.3042 0.7715 0.6043 0.032 Uiso 1 1 calc R . .
C36 C 0.3403(6) 0.7800(5) 0.4739(8) 0.0290(19) Uani 1 1 d DU . .
C37 C 0.3267(5) 0.8144(5) 0.3861(6) 0.035(2) Uani 1 1 d U . .
H37 H 0.3508 0.7993 0.3322 0.042 Uiso 1 1 calc R . .
C38 C 0.2794(6) 0.8686(5) 0.3789(7) 0.039(2) Uani 1 1 d U . .
H38 H 0.2700 0.8915 0.3195 0.046 Uiso 1 1 calc R . .
C39 C 0.2432(6) 0.8923(5) 0.4591(8) 0.0315(19) Uani 1 1 d U . .
C40 C 0.2528(6) 0.8556(5) 0.5460(8) 0.0232(17) Uani 1 1 d U . .
C41 C 0.2100(6) 0.8760(5) 0.6218(8) 0.037(2) Uani 1 1 d U . .
H41 H 0.2135 0.8506 0.6795 0.044 Uiso 1 1 calc R . .
C42 C 0.1642(6) 0.9313(5) 0.6121(8) 0.034(2) Uani 1 1 d U . .
H42 H 0.1363 0.9442 0.6642 0.040 Uiso 1 1 calc R . .
C43 C 0.1553(6) 0.9722(5) 0.5259(8) 0.0215(17) Uani 1 1 d DU . .
C44 C 0.1939(6) 0.9513(5) 0.4501(7) 0.0265(19) Uani 1 1 d U . .
H44 H 0.1881 0.9759 0.3917 0.032 Uiso 1 1 calc R . .
C45 C 0.3959(6) 0.7215(5) 0.4830(8) 0.0223(17) Uani 1 1 d DU . .
C46 C 0.1023(6) 1.0322(4) 0.5164(8) 0.0189(17) Uani 1 1 d DU . .
C47 C 0.4386(5) 0.6521(5) 0.7908(5) 0.0262(19) Uani 1 1 d U . .
H47 H 0.3959 0.6712 0.7512 0.031 Uiso 1 1 calc R . .
C48 C 0.4368(5) 0.6527(6) 0.8894(5) 0.0264(18) Uani 1 1 d U . .
H48 H 0.3935 0.6715 0.9170 0.032 Uiso 1 1 calc R . .
C49 C 0.4994(4) 0.6253(7) 0.9463(4) 0.0210(14) Uani 1 1 d U . .
C50 C 0.5610(5) 0.5967(5) 0.9039(6) 0.042(2) Uani 1 1 d U . .
H50 H 0.6042 0.5767 0.9415 0.051 Uiso 1 1 calc R . .
C51 C 0.5577(5) 0.5983(5) 0.8051(5) 0.0360(19) Uani 1 1 d U . .
H51 H 0.5997 0.5789 0.7756 0.043 Uiso 1 1 calc R . .
C52 C -0.0289(15) 0.4160(9) 0.506(2) 0.064(5) Uani 0.32 1 d PDU A -1
H52 H -0.0813 0.4110 0.5213 0.077 Uiso 0.32 1 calc PR A -1
C53 C 0.0813(8) 0.4881(17) 0.483(2) 0.077(6) Uani 0.32 1 d PDU A -1
H53A H 0.1065 0.4443 0.4763 0.115 Uiso 0.32 1 calc PR A -1
H53B H 0.1091 0.5129 0.5362 0.115 Uiso 0.32 1 calc PR A -1
H53C H 0.0832 0.5139 0.4234 0.115 Uiso 0.32 1 calc PR A -1
C54 C -0.0473(18) 0.5351(13) 0.524(2) 0.077(6) Uani 0.32 1 d PDU A -1
H54A H -0.0727 0.5553 0.4647 0.115 Uiso 0.32 1 calc PR A -1
H54B H -0.0137 0.5687 0.5590 0.115 Uiso 0.32 1 calc PR A -1
H54C H -0.0875 0.5197 0.5633 0.115 Uiso 0.32 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
O7 Zn1 O1 87.5(4) 3 .
O7 Zn1 N1 101.6(3) 3 .
O1 Zn1 N1 97.5(4) . .
O7 Zn1 O3 87.4(2) 3 3_545
O1 Zn1 O3 161.8(3) . 3_545
N1 Zn1 O3 100.7(4) . 3_545
O7 Zn1 O5 158.5(3) 3 .
O1 Zn1 O5 90.6(2) . .
N1 Zn1 O5 99.9(3) . .
O3 Zn1 O5 87.7(3) 3_545 .
O7 Zn1 Zn2 79.9(2) 3 .
O1 Zn1 Zn2 79.4(2) . .
N1 Zn1 Zn2 176.5(2) . .
O3 Zn1 Zn2 82.5(2) 3_545 .
O5 Zn1 Zn2 78.6(2) . .
O8 Zn2 O2 88.2(4) 3 .
O8 Zn2 N2 97.9(3) 3 1_556
O2 Zn2 N2 100.3(3) . 1_556
O8 Zn2 O6 160.8(3) 3 .
O2 Zn2 O6 87.5(2) . .
N2 Zn2 O6 101.3(3) 1_556 .
O8 Zn2 O4 90.4(2) 3 3_545
O2 Zn2 O4 156.9(3) . 3_545
N2 Zn2 O4 102.7(3) 1_556 3_545
O6 Zn2 O4 86.4(3) . 3_545
O8 Zn2 Zn1 79.5(2) 3 .
O2 Zn2 Zn1 80.3(2) . .
N2 Zn2 Zn1 177.3(2) 1_556 .
O6 Zn2 Zn1 81.3(2) . .
O4 Zn2 Zn1 76.8(2) 3_545 .
O9 Zn3 O10 88.2(3) . 2_656
O9 Zn3 N3 101.0(3) . .
O10 Zn3 N3 99.9(3) 2_656 .
O9 Zn3 O11 161.2(3) . 3_545
O10 Zn3 O11 89.6(2) 2_656 3_545
N3 Zn3 O11 97.7(3) . 3_545
O9 Zn3 O12 88.5(2) . 4_546
O10 Zn3 O12 158.8(3) 2_656 4_546
N3 Zn3 O12 101.2(3) . 4_546
O11 Zn3 O12 86.8(3) 3_545 4_546
O9 Zn3 Zn3 81.4(2) . 2_656
O10 Zn3 Zn3 78.6(2) 2_656 2_656
N3 Zn3 Zn3 177.23(17) . 2_656
O11 Zn3 Zn3 79.9(2) 3_545 2_656
O12 Zn3 Zn3 80.2(2) 4_546 2_656
C11 O1 Zn1 129.9(7) . .
C11 O2 Zn2 127.8(7) . .
C12 O3 Zn1 123.2(7) . 3_455
C12 O4 Zn2 130.0(7) . 3_455
C23 O5 Zn1 126.2(6) . .
C23 O6 Zn2 125.2(7) . .
C24 O7 Zn1 128.6(7) . 3_445
C24 O8 Zn2 129.8(7) . 3_445
C45 O9 Zn3 126.2(6) . .
C45 O10 Zn3 130.6(7) . 2_656
C46 O11 Zn3 125.5(6) . 3_455
C46 O12 Zn3 124.4(6) . 4_556
C25 N1 C29 116.9(6) . .
C25 N1 Zn1 120.4(5) . .
C29 N1 Zn1 122.6(4) . .
C34 N2 C30 116.9(6) . .
C34 N2 Zn2 121.8(5) . 1_554
C30 N2 Zn2 121.3(6) . 1_554
C51 N3 C47 119.1(6) . .
C51 N3 Zn3 121.0(5) . .
C47 N3 Zn3 119.9(5) . .
C52 N4 C52 45(2) . 2_556
C52 N4 C54 163(2) . 2_556
C52 N4 C54 119.0(17) 2_556 2_556
C52 N4 C54 119.0(17) . .
C52 N4 C54 163(2) 2_556 .
C54 N4 C54 78(3) 2_556 .
C52 N4 C53 120(2) . .
C52 N4 C53 75.3(17) 2_556 .
C54 N4 C53 44.4(17) 2_556 .
C54 N4 C53 120(3) . .
C52 N4 C53 75.3(17) . 2_556
C52 N4 C53 120(2) 2_556 2_556
C54 N4 C53 120(2) 2_556 2_556
C54 N4 C53 44.4(17) . 2_556
C53 N4 C53 164(3) . 2_556
C2 C1 C6 124.9(11) . .
C2 C1 H1 117.6 . .
C6 C1 H1 117.6 . .
C1 C2 C3 120.0(10) . .
C1 C2 C11 122.1(10) . .
C3 C2 C11 117.8(10) . .
C4 C3 C2 118.0(12) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 122.2(11) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 118.4(9) . .
C6 C5 C10 119.6(9) . .
C4 C5 C10 121.5(11) . .
C1 C6 C5 115.7(9) . .
C1 C6 C7 125.1(11) . .
C5 C6 C7 119.1(10) . .
C8 C7 C6 120.2(11) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.6(10) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 119.3(9) . .
C10 C9 C12 120.9(10) . .
C8 C9 C12 119.6(10) . .
C9 C10 C5 121.0(11) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
O1 C11 O2 121.6(9) . .
O1 C11 C2 120.7(10) . .
O2 C11 C2 117.7(9) . .
O4 C12 O3 127.2(9) . .
O4 C12 C9 117.3(10) . .
O3 C12 C9 115.5(10) . .
C14 C13 C18 119.7(9) . .
C14 C13 H13 120.2 . .
C18 C13 H13 120.2 . .
C13 C14 C15 119.2(8) . .
C13 C14 C23 118.8(9) . .
C15 C14 C23 121.9(9) . .
C16 C15 C14 121.5(9) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 120.2(9) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C22 C17 C16 123.2(10) . .
C22 C17 C18 118.2(8) . .
C16 C17 C18 118.5(8) . .
C17 C18 C13 120.8(8) . .
C17 C18 C19 118.0(7) . .
C13 C18 C19 121.2(9) . .
C20 C19 C18 122.2(9) . .
C20 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
C19 C20 C21 119.3(10) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 120.0(9) . .
C22 C21 C24 120.2(9) . .
C20 C21 C24 119.9(10) . .
C17 C22 C21 122.2(10) . .
C17 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
O6 C23 O5 128.2(8) . .
O6 C23 C14 117.6(9) . .
O5 C23 C14 114.2(9) . .
O8 C24 O7 121.6(8) . .
O8 C24 C21 118.9(9) . .
O7 C24 C21 119.4(9) . .
N1 C25 C26 122.7(7) . .
N1 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C25 C26 C27 119.6(7) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C28 C27 C26 117.6(6) . .
C28 C27 C32 120.2(6) . .
C26 C27 C32 122.2(6) . .
C29 C28 C27 119.0(7) . .
C29 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
N1 C29 C28 123.9(6) . .
N1 C29 H29 118.0 . .
C28 C29 H29 118.0 . .
N2 C30 C31 123.9(7) . .
N2 C30 H30 118.1 . .
C31 C30 H30 118.1 . .
C30 C31 C32 118.4(7) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
C33 C32 C31 116.4(6) . .
C33 C32 C27 123.1(7) . .
C31 C32 C27 120.4(6) . .
C32 C33 C34 122.2(9) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
N2 C34 C33 122.1(8) . .
N2 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C36 C35 C40 122.9(10) . .
C36 C35 H35 118.6 . .
C40 C35 H35 118.6 . .
C35 C36 C37 119.4(9) . .
C35 C36 C45 121.0(10) . .
C37 C36 C45 119.6(10) . .
C38 C37 C36 119.7(9) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 121.0(9) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C40 C39 C38 119.6(8) . .
C40 C39 C44 120.4(8) . .
C38 C39 C44 119.9(9) . .
C35 C40 C39 117.0(8) . .
C35 C40 C41 124.1(10) . .
C39 C40 C41 118.8(8) . .
C42 C41 C40 119.9(10) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 123.1(10) . .
C41 C42 H42 118.4 . .
C43 C42 H42 118.4 . .
C44 C43 C42 117.5(8) . .
C44 C43 C46 120.5(9) . .
C42 C43 C46 121.8(10) . .
C43 C44 C39 120.1(9) . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
O10 C45 O9 122.7(8) . .
O10 C45 C36 120.1(10) . .
O9 C45 C36 117.2(10) . .
O12 C46 O11 129.1(8) . .
O12 C46 C43 115.9(10) . .
O11 C46 C43 115.0(9) . .
N3 C47 C48 122.1(7) . .
N3 C47 H47 118.9 . .
C48 C47 H47 118.9 . .
C49 C48 C47 118.4(8) . .
C49 C48 H48 120.8 . .
C47 C48 H48 120.8 . .
C48 C49 C50 119.4(6) . .
C48 C49 C49 120.5(7) . 2_657
C50 C49 C49 120.1(7) . 2_657
C51 C50 C49 118.1(7) . .
C51 C50 H50 120.9 . .
C49 C50 H50 120.9 . .
N3 C51 C50 122.8(7) . .
N3 C51 H51 118.6 . .
C50 C51 H51 118.6 . .
O13 C52 N4 123(2) . .
O13 C52 H52 118.5 . .
N4 C52 H52 118.5 . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
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 O7 2.020(7) 3
Zn1 O1 2.023(8) .
Zn1 N1 2.027(5) .
Zn1 O3 2.041(7) 3_545
Zn1 O5 2.069(7) .
Zn1 Zn2 2.9495(10) .
Zn2 O8 2.017(8) 3
Zn2 O2 2.023(7) .
Zn2 N2 2.035(5) 1_556
Zn2 O6 2.039(7) .
Zn2 O4 2.059(7) 3_545
Zn3 O9 2.001(7) .
Zn3 O10 2.003(8) 2_656
Zn3 N3 2.050(5) .
Zn3 O11 2.059(7) 3_545
Zn3 O12 2.078(7) 4_546
Zn3 Zn3 2.9417(15) 2_656
O1 C11 1.268(13) .
O2 C11 1.296(12) .
O3 C12 1.238(13) .
O3 Zn1 2.041(7) 3_455
O4 C12 1.234(13) .
O4 Zn2 2.059(7) 3_455
O5 C23 1.267(12) .
O6 C23 1.217(12) .
O7 C24 1.282(12) .
O7 Zn1 2.020(7) 3_445
O8 C24 1.271(13) .
O8 Zn2 2.017(8) 3_445
O9 C45 1.303(13) .
O10 C45 1.257(13) .
O10 Zn3 2.003(8) 2_656
O11 C46 1.252(13) .
O11 Zn3 2.059(7) 3_455
O12 C46 1.224(13) .
O12 Zn3 2.078(7) 4_556
O13 C52 1.228(10) .
N1 C25 1.327(9) .
N1 C29 1.346(9) .
N2 C34 1.312(11) .
N2 C30 1.343(10) .
N2 Zn2 2.035(5) 1_554
N3 C51 1.326(10) .
N3 C47 1.333(10) .
N4 C52 1.336(10) .
N4 C52 1.336(10) 2_556
N4 C54 1.450(10) 2_556
N4 C54 1.450(10) .
N4 C53 1.454(10) .
N4 C53 1.454(10) 2_556
C1 C2 1.332(15) .
C1 C6 1.382(16) .
C1 H1 0.9500 .
C2 C3 1.383(16) .
C2 C11 1.502(8) .
C3 C4 1.343(15) .
C3 H3 0.9500 .
C4 C5 1.433(16) .
C4 H4 0.9500 .
C5 C6 1.405(12) .
C5 C10 1.439(16) .
C6 C7 1.406(15) .
C7 C8 1.386(14) .
C7 H7 0.9500 .
C8 C9 1.436(15) .
C8 H8 0.9500 .
C9 C10 1.339(15) .
C9 C12 1.493(7) .
C10 H10 0.9500 .
C13 C14 1.390(13) .
C13 C18 1.421(13) .
C13 H13 0.9500 .
C14 C15 1.417(13) .
C14 C23 1.489(7) .
C15 C16 1.386(13) .
C15 H15 0.9500 .
C16 C17 1.411(13) .
C16 H16 0.9500 .
C17 C22 1.385(14) .
C17 C18 1.420(9) .
C18 C19 1.432(13) .
C19 C20 1.352(13) .
C19 H19 0.9500 .
C20 C21 1.390(14) .
C20 H20 0.9500 .
C21 C22 1.386(14) .
C21 C24 1.493(7) .
C22 H22 0.9500 .
C25 C26 1.389(9) .
C25 H25 0.9500 .
C26 C27 1.390(10) .
C26 H26 0.9500 .
C27 C28 1.376(9) .
C27 C32 1.476(9) .
C28 C29 1.375(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.373(10) .
C30 H30 0.9500 .
C31 C32 1.396(12) .
C31 H31 0.9500 .
C32 C33 1.348(12) .
C33 C34 1.372(10) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.368(15) .
C35 C40 1.386(14) .
C35 H35 0.9500 .
C36 C37 1.409(14) .
C36 C45 1.499(7) .
C37 C38 1.345(12) .
C37 H37 0.9500 .
C38 C39 1.424(14) .
C38 H38 0.9500 .
C39 C40 1.416(9) .
C39 C44 1.441(14) .
C40 C41 1.417(14) .
C41 C42 1.348(14) .
C41 H41 0.9500 .
C42 C43 1.454(14) .
C42 H42 0.9500 .
C43 C44 1.377(14) .
C43 C46 1.494(7) .
C44 H44 0.9500 .
C47 C48 1.391(10) .
C47 H47 0.9500 .
C48 C49 1.379(11) .
C48 H48 0.9500 .
C49 C50 1.388(11) .
C49 C49 1.508(11) 2_657
C50 C51 1.384(10) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
