#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217422.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_7217422
loop_
_publ_author_name
'Fernando, Isurika R.'
'Mo, Yirong'
'Mezei, Gellert'
_publ_section_title
;
 Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in
 situ generated anionic metal halide complexes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7320
_journal_paper_doi               10.1039/C4CE00789A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C56 H60 Cl6 N4 O10 Zn2'
_chemical_formula_weight         1292.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.232(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5218(8)
_cell_length_b                   16.1106(7)
_cell_length_c                   20.7074(9)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.37
_cell_volume                     5752.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1836
_diffrn_reflns_av_sigmaI/netI    0.2442
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82404
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         16811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.0697
_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)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                6195
_reflns_number_total             16811
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216358
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           2(ZnCl3)2
_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/RSC/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_H-M      'P2(1)/n  '
_cod_database_code               7217422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.10457(4) 0.37674(4) 0.27139(3) 0.02702(17) Uani 1 1 d . . .
Zn2 Zn 0.14475(4) 0.07760(4) 0.77708(3) 0.03134(18) Uani 1 1 d . . .
Cl1 Cl 0.18321(8) 0.48799(8) 0.27175(6) 0.0337(3) Uani 1 1 d . . .
Cl2 Cl 0.06146(8) 0.32233(8) 0.17138(6) 0.0328(3) Uani 1 1 d . . .
Cl3 Cl 0.01652(8) 0.39188(9) 0.33694(6) 0.0361(4) Uani 1 1 d . . .
Cl4 Cl 0.05604(8) 0.05452(10) 0.83925(6) 0.0453(4) Uani 1 1 d . . .
Cl5 Cl 0.09639(8) 0.14869(9) 0.68566(6) 0.0356(4) Uani 1 1 d . . .
Cl6 Cl 0.21561(8) -0.03685(9) 0.76647(6) 0.0372(4) Uani 1 1 d . . .
O1 O 0.8450(2) 1.0649(2) 0.65067(16) 0.0351(9) Uani 1 1 d . . .
O2 O 0.8143(2) 1.2307(2) 0.63714(18) 0.0416(10) Uani 1 1 d . . .
O3 O 0.8384(3) 1.3453(3) 0.5425(2) 0.0593(13) Uani 1 1 d . . .
O4A O 1.0101(7) 0.6148(7) 0.4814(5) 0.038(3) Uani 0.50 1 d P A 1
O4B O 1.0092(8) 0.6460(7) 0.4545(6) 0.048(3) Uani 0.50 1 d P A 2
O5 O 0.9152(2) 0.7573(2) 0.51601(17) 0.0359(10) Uani 1 1 d . . .
O6 O 0.8740(2) 0.5084(2) 0.14840(15) 0.0317(9) Uani 1 1 d . . .
O7 O 0.8365(2) 0.3285(2) 0.13491(16) 0.0345(9) Uani 1 1 d . . .
O8 O 0.8247(3) 0.1823(3) 0.05907(19) 0.0613(14) Uani 1 1 d . . .
C51 C 0.8446(4) 0.0424(4) 0.0235(2) 0.0411(16) Uani 1 1 d . . .
H51A H 0.8968 0.0434 0.0489 0.049 Uiso 1 1 calc R . .
H51B H 0.8250 -0.0139 0.0236 0.049 Uiso 1 1 calc R . .
C49 C 0.9805(3) 0.1162(4) -0.0324(3) 0.0406(15) Uani 1 1 d . . .
H49A H 0.9778 0.1259 0.0133 0.049 Uiso 1 1 calc R . .
H49B H 1.0316 0.0948 -0.0351 0.049 Uiso 1 1 calc R . .
N1 N 0.1825(2) 0.2893(3) 0.31627(19) 0.0242(10) Uani 1 1 d . . .
N2 N 0.3499(2) 0.1260(2) 0.41793(18) 0.0218(10) Uani 1 1 d . . .
N3 N 0.3704(2) 0.3468(2) 0.92761(18) 0.0211(9) Uani 1 1 d . . .
N4 N 0.2228(3) 0.1630(3) 0.82911(19) 0.0293(11) Uani 1 1 d . . .
C1 C 0.1882(3) 0.2114(3) 0.2954(2) 0.0255(12) Uani 1 1 d . . .
H1 H 0.1543 0.1945 0.2579 0.031 Uiso 1 1 calc R . .
C2 C 0.2418(3) 0.1546(3) 0.3265(2) 0.0207(11) Uani 1 1 d . . .
H2 H 0.2443 0.1009 0.3105 0.025 Uiso 1 1 calc R . .
C3 C 0.2919(3) 0.1813(3) 0.3827(2) 0.0207(11) Uani 1 1 d . . .
C4 C 0.2867(3) 0.2611(3) 0.4047(2) 0.0307(13) Uani 1 1 d . . .
H4 H 0.3198 0.2797 0.4420 0.037 Uiso 1 1 calc R . .
C5 C 0.2318(3) 0.3131(3) 0.3705(2) 0.0293(13) Uani 1 1 d . . .
H5 H 0.2286 0.3671 0.3855 0.035 Uiso 1 1 calc R . .
C6 C 0.3787(3) 0.0636(3) 0.3860(2) 0.0229(12) Uani 1 1 d . . .
H6 H 0.3592 0.0549 0.3417 0.028 Uiso 1 1 calc R . .
C7 C 0.4359(3) 0.0130(3) 0.4175(2) 0.0224(12) Uani 1 1 d . . .
H7 H 0.4537 -0.0308 0.3950 0.027 Uiso 1 1 calc R . .
C8 C 0.4677(3) 0.0263(3) 0.4829(2) 0.0194(11) Uani 1 1 d . . .
C9 C 0.4351(3) 0.0889(3) 0.5155(2) 0.0233(12) Uani 1 1 d . . .
H9 H 0.4531 0.0979 0.5599 0.028 Uiso 1 1 calc R . .
C10 C 0.3769(3) 0.1374(3) 0.4828(2) 0.0241(12) Uani 1 1 d . . .
H10 H 0.3554 0.1787 0.5054 0.029 Uiso 1 1 calc R . .
C11 C 0.4106(3) 0.3340(3) 0.9896(2) 0.0247(12) Uani 1 1 d . . .
H11 H 0.4043 0.2851 1.0121 0.030 Uiso 1 1 calc R . .
C12 C 0.4601(3) 0.3945(3) 1.0180(2) 0.0253(12) Uani 1 1 d . . .
H12 H 0.4868 0.3865 1.0605 0.030 Uiso 1 1 calc R . .
C13 C 0.4722(3) 0.4677(3) 0.9855(2) 0.0206(11) Uani 1 1 d . . .
C14 C 0.4274(3) 0.4784(3) 0.9231(2) 0.0236(12) Uani 1 1 d . . .
H14 H 0.4311 0.5276 0.9003 0.028 Uiso 1 1 calc R . .
C15 C 0.3784(3) 0.4171(3) 0.8952(2) 0.0257(12) Uani 1 1 d . . .
H15 H 0.3502 0.4245 0.8531 0.031 Uiso 1 1 calc R . .
C16 C 0.2917(3) 0.1424(3) 0.8639(2) 0.0328(14) Uani 1 1 d . . .
H16 H 0.3064 0.0869 0.8655 0.039 Uiso 1 1 calc R . .
C17 C 0.3429(3) 0.2006(3) 0.8983(2) 0.0312(13) Uani 1 1 d . . .
H17 H 0.3905 0.1846 0.9226 0.037 Uiso 1 1 calc R . .
C18 C 0.3199(3) 0.2826(3) 0.8947(2) 0.0257(12) Uani 1 1 d . . .
C19 C 0.2491(3) 0.3042(3) 0.8590(2) 0.0257(12) Uani 1 1 d . . .
H19 H 0.2328 0.3592 0.8567 0.031 Uiso 1 1 calc R . .
C20 C 0.2026(3) 0.2427(4) 0.8265(2) 0.0313(14) Uani 1 1 d . . .
H20 H 0.1551 0.2576 0.8017 0.038 Uiso 1 1 calc R . .
C21 C 0.8852(3) 0.9932(3) 0.6476(3) 0.0315(13) Uani 1 1 d . . .
C22 C 0.9434(3) 0.9643(4) 0.6959(2) 0.0320(14) Uani 1 1 d . . .
H22 H 0.9598 0.9955 0.7336 0.038 Uiso 1 1 calc R . .
C23 C 0.9775(3) 0.8875(3) 0.6876(3) 0.0321(13) Uani 1 1 d . . .
H23 H 1.0159 0.8675 0.7208 0.039 Uiso 1 1 calc R . .
C24 C 0.9562(3) 0.8406(4) 0.6318(3) 0.0330(14) Uani 1 1 d . . .
H24 H 0.9790 0.7893 0.6277 0.040 Uiso 1 1 calc R . .
C25 C 0.8981(3) 0.8721(3) 0.5802(2) 0.0277(13) Uani 1 1 d . . .
C26 C 0.8616(3) 0.9491(3) 0.5877(2) 0.0272(13) Uani 1 1 d . . .
C27 C 0.8023(3) 0.9796(3) 0.5381(2) 0.0287(13) Uani 1 1 d . . .
H27 H 0.7776 1.0296 0.5435 0.034 Uiso 1 1 calc R . .
C28 C 0.7819(3) 0.9342(4) 0.4823(3) 0.0328(14) Uani 1 1 d . . .
H28 H 0.7423 0.9535 0.4499 0.039 Uiso 1 1 calc R . .
C29 C 0.8184(3) 0.8599(4) 0.4720(2) 0.0345(14) Uani 1 1 d . . .
H29 H 0.8045 0.8317 0.4325 0.041 Uiso 1 1 calc R . .
C30 C 0.8754(3) 0.8277(3) 0.5203(2) 0.0281(13) Uani 1 1 d . . .
C31 C 0.8915(3) 0.7072(4) 0.4578(3) 0.0474(17) Uani 1 1 d . A .
H31A H 0.9075 0.7331 0.4201 0.057 Uiso 1 1 calc R . .
H31B H 0.8356 0.7007 0.4488 0.057 Uiso 1 1 calc R . .
C32 C 0.9302(4) 0.6248(4) 0.4715(4) 0.058(2) Uani 1 1 d . . .
H32A H 0.9132 0.6028 0.5102 0.070 Uiso 1 1 calc R A 1
H32B H 0.9087 0.5887 0.4354 0.070 Uiso 1 1 calc R A 1
C33A C 1.0285(8) 0.6031(10) 0.4167(5) 0.037(3) Uani 0.50 1 d P . 1
H33A H 1.0143 0.6520 0.3900 0.044 Uiso 0.50 1 calc PR . 1
H33B H 1.0003 0.5559 0.3953 0.044 Uiso 0.50 1 calc PR . 1
C33B C 1.0547(8) 0.5706(7) 0.4577(8) 0.043(3) Uani 0.50 1 d P . 2
H33C H 1.0733 0.5550 0.5030 0.052 Uiso 0.50 1 calc PR . 2
H33D H 1.0236 0.5254 0.4360 0.052 Uiso 0.50 1 calc PR . 2
C34 C 0.8815(3) 1.4126(4) 0.5747(3) 0.0434(16) Uani 1 1 d . . .
H34A H 0.8674 1.4206 0.6175 0.052 Uiso 1 1 calc R . .
H34B H 0.8684 1.4629 0.5494 0.052 Uiso 1 1 calc R . .
C35 C 0.7649(4) 1.3342(4) 0.5601(3) 0.0523(18) Uani 1 1 d . . .
H35A H 0.7352 1.2958 0.5294 0.063 Uiso 1 1 calc R . .
H35B H 0.7377 1.3870 0.5557 0.063 Uiso 1 1 calc R . .
C36 C 0.7670(3) 1.3022(4) 0.6284(3) 0.0409(15) Uani 1 1 d . . .
H36A H 0.7878 1.3443 0.6601 0.049 Uiso 1 1 calc R . .
H36B H 0.7150 1.2885 0.6349 0.049 Uiso 1 1 calc R . .
C37 C 0.8104(3) 1.1890(4) 0.6966(3) 0.0393(15) Uani 1 1 d . . .
H37A H 0.7583 1.1679 0.6955 0.047 Uiso 1 1 calc R . .
H37B H 0.8221 1.2275 0.7331 0.047 Uiso 1 1 calc R . .
C38 C 0.8673(3) 1.1186(4) 0.7060(3) 0.0406(15) Uani 1 1 d . . .
H38A H 0.9197 1.1390 0.7074 0.049 Uiso 1 1 calc R . .
H38B H 0.8651 1.0893 0.7465 0.049 Uiso 1 1 calc R . .
C39 C 0.9247(3) 0.5729(3) 0.1603(2) 0.0299(13) Uani 1 1 d . . .
C40 C 0.9737(3) 0.5865(3) 0.2188(2) 0.0329(14) Uani 1 1 d . . .
H40 H 0.9746 0.5498 0.2535 0.039 Uiso 1 1 calc R . .
C41 C 1.0230(3) 0.6567(4) 0.2258(3) 0.0360(14) Uani 1 1 d . . .
H41 H 1.0550 0.6667 0.2659 0.043 Uiso 1 1 calc R . .
C42 C 1.0243(3) 0.7103(3) 0.1746(2) 0.0341(14) Uani 1 1 d . . .
H42 H 1.0575 0.7558 0.1799 0.041 Uiso 1 1 calc R . .
C43 C 0.9753(3) 0.6962(3) 0.1139(2) 0.0294(13) Uani 1 1 d . . .
C44 C 0.9230(3) 0.6283(4) 0.1063(2) 0.0321(14) Uani 1 1 d . . .
C45 C 0.8726(3) 0.6177(4) 0.0453(2) 0.0333(14) Uani 1 1 d . . .
H45 H 0.8376 0.5737 0.0398 0.040 Uiso 1 1 calc R . .
C46 C 0.8747(3) 0.6707(4) -0.0051(2) 0.0358(15) Uani 1 1 d . . .
H46 H 0.8405 0.6627 -0.0444 0.043 Uiso 1 1 calc R . .
C47 C 0.9268(3) 0.7372(4) 0.0004(3) 0.0380(15) Uani 1 1 d . . .
H47 H 0.9274 0.7730 -0.0348 0.046 Uiso 1 1 calc R . .
C48 C 1.0227(3) 0.2514(4) -0.0588(3) 0.0355(14) Uani 1 1 d . . .
O10 O 0.9660(2) 0.1920(2) -0.06945(18) 0.0430(10) Uani 1 1 d . . .
C50 C 0.9178(4) 0.0544(4) -0.0626(3) 0.0454(17) Uani 1 1 d . . .
H50A H 0.9101 0.0586 -0.1100 0.054 Uiso 1 1 calc R . .
H50B H 0.9354 -0.0015 -0.0506 0.054 Uiso 1 1 calc R . .
O9 O 0.8456(2) 0.0684(2) -0.04163(17) 0.0398(10) Uani 1 1 d . . .
C52 C 0.7937(3) 0.0998(4) 0.0532(3) 0.0475(17) Uani 1 1 d . . .
H52A H 0.7425 0.1008 0.0261 0.057 Uiso 1 1 calc R . .
H52B H 0.7884 0.0795 0.0963 0.057 Uiso 1 1 calc R . .
C53 C 0.8855(4) 0.1958(4) 0.1146(3) 0.0492(18) Uani 1 1 d . . .
H53A H 0.9296 0.2215 0.1001 0.059 Uiso 1 1 calc R . .
H53B H 0.9023 0.1429 0.1346 0.059 Uiso 1 1 calc R . .
C54 C 0.8583(4) 0.2494(4) 0.1632(3) 0.0438(16) Uani 1 1 d . . .
H54A H 0.8141 0.2238 0.1778 0.053 Uiso 1 1 calc R . .
H54B H 0.8992 0.2562 0.2011 0.053 Uiso 1 1 calc R . .
C55 C 0.8151(3) 0.3857(4) 0.1811(3) 0.0384(15) Uani 1 1 d . . .
H55A H 0.8055 0.3553 0.2193 0.046 Uiso 1 1 calc R . .
H55B H 0.7671 0.4129 0.1616 0.046 Uiso 1 1 calc R . .
C56 C 0.8750(3) 0.4496(3) 0.2023(2) 0.0332(14) Uani 1 1 d . . .
H56A H 0.8641 0.4783 0.2409 0.040 Uiso 1 1 calc R . .
H56B H 0.9257 0.4239 0.2133 0.040 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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 Cl3 105.85(11) . .
N1 Zn1 Cl2 103.61(12) . .
Cl3 Zn1 Cl2 116.39(6) . .
N1 Zn1 Cl1 100.69(12) . .
Cl3 Zn1 Cl1 113.36(6) . .
Cl2 Zn1 Cl1 114.61(5) . .
N4 Zn2 Cl4 105.79(12) . .
N4 Zn2 Cl5 102.26(13) . .
Cl4 Zn2 Cl5 112.10(6) . .
N4 Zn2 Cl6 105.43(13) . .
Cl4 Zn2 Cl6 111.97(6) . .
Cl5 Zn2 Cl6 117.82(6) . .
C21 O1 C38 118.7(4) . .
C36 O2 C37 112.4(4) . .
C35 O3 C34 114.3(5) . .
C32 O4A C33A 105.3(10) . .
C33B O4B C32 108.5(10) . .
C30 O5 C31 116.8(4) . .
C39 O6 C56 115.9(4) . .
C55 O7 C54 112.6(4) . .
C52 O8 C53 115.0(5) . .
O9 C51 C52 108.6(5) . .
O10 C49 C50 106.8(4) . .
C1 N1 C5 117.7(4) . .
C1 N1 Zn1 125.1(3) . .
C5 N1 Zn1 117.2(3) . .
C6 N2 C10 119.5(4) . .
C6 N2 C3 120.1(4) . .
C10 N2 C3 120.4(4) . .
C15 N3 C11 121.1(4) . .
C15 N3 C18 118.6(4) . .
C11 N3 C18 120.2(4) . .
C20 N4 C16 118.1(5) . .
C20 N4 Zn2 117.9(4) . .
C16 N4 Zn2 124.0(4) . .
N1 C1 C2 123.5(4) . .
C1 C2 C3 117.3(5) . .
C4 C3 C2 119.7(4) . .
C4 C3 N2 119.4(4) . .
C2 C3 N2 120.8(4) . .
C3 C4 C5 118.8(5) . .
N1 C5 C4 123.0(5) . .
N2 C6 C7 121.1(4) . .
C6 C7 C8 120.6(5) . .
C7 C8 C9 117.1(4) . .
C7 C8 C8 121.1(5) . 3_656
C9 C8 C8 121.8(5) . 3_656
C10 C9 C8 120.7(4) . .
N2 C10 C9 120.8(5) . .
N3 C11 C12 118.5(5) . .
C11 C12 C13 122.4(4) . .
C12 C13 C14 116.3(4) . .
C12 C13 C13 123.0(5) . 3_667
C14 C13 C13 120.7(5) . 3_667
C15 C14 C13 120.5(5) . .
N3 C15 C14 121.0(4) . .
N4 C16 C17 123.0(5) . .
C18 C17 C16 117.3(5) . .
C19 C18 C17 120.0(5) . .
C19 C18 N3 119.3(5) . .
C17 C18 N3 120.7(5) . .
C18 C19 C20 118.7(5) . .
N4 C20 C19 122.9(5) . .
O1 C21 C22 125.1(5) . .
O1 C21 C26 113.0(5) . .
C22 C21 C26 121.8(5) . .
C21 C22 C23 119.2(5) . .
C24 C23 C22 122.1(5) . .
C23 C24 C25 118.9(5) . .
C26 C25 C30 118.1(5) . .
C26 C25 C24 120.3(5) . .
C30 C25 C24 121.6(5) . .
C27 C26 C25 120.9(5) . .
C27 C26 C21 121.4(5) . .
C25 C26 C21 117.6(5) . .
C28 C27 C26 118.5(5) . .
C27 C28 C29 122.3(5) . .
C30 C29 C28 120.2(5) . .
O5 C30 C29 125.8(5) . .
O5 C30 C25 114.4(5) . .
C29 C30 C25 119.8(5) . .
O5 C31 C32 106.5(5) . .
O4A C32 C31 122.9(7) . .
O4A C32 O4B 29.2(4) . .
C31 C32 O4B 99.0(7) . .
O4A C33A C34 107.4(10) . 3_776
C34 C33B O4B 106.8(11) 3_776 .
O3 C34 C33B 108.7(7) . 3_776
O3 C34 C33A 111.7(7) . 3_776
C33B C34 C33A 39.9(6) 3_776 3_776
O3 C35 C36 114.6(5) . .
O2 C36 C35 108.5(5) . .
O2 C37 C38 109.7(5) . .
O1 C38 C37 105.8(4) . .
O6 C39 C40 124.6(5) . .
O6 C39 C44 114.4(5) . .
C40 C39 C44 121.0(5) . .
C39 C40 C41 119.6(5) . .
C42 C41 C40 121.2(5) . .
C41 C42 C43 119.8(5) . .
C42 C43 C44 120.2(5) . .
C42 C43 C48 121.4(5) . 3_765
C44 C43 C48 118.4(5) . 3_765
C43 C44 C45 118.7(5) . .
C43 C44 C39 118.2(5) . .
C45 C44 C39 123.1(5) . .
C46 C45 C44 120.8(6) . .
C45 C46 C47 121.9(5) . .
C48 C47 C46 118.7(5) 3_765 .
O10 C48 C47 124.7(5) . 3_765
O10 C48 C43 113.9(5) . 3_765
C47 C48 C43 121.4(6) 3_765 3_765
C48 O10 C49 116.9(4) . .
O9 C50 C49 112.6(5) . .
C51 O9 C50 113.9(4) . .
O8 C52 C51 111.4(5) . .
O8 C53 C54 110.6(5) . .
O7 C54 C53 109.8(5) . .
O7 C55 C56 113.1(4) . .
O6 C56 C55 108.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.065(4) .
Zn1 Cl3 2.2421(15) .
Zn1 Cl2 2.2521(14) .
Zn1 Cl1 2.2598(15) .
Zn2 N4 2.098(4) .
Zn2 Cl4 2.2187(16) .
Zn2 Cl5 2.2458(15) .
Zn2 Cl6 2.2553(16) .
O1 C21 1.361(6) .
O1 C38 1.433(6) .
O2 C36 1.411(6) .
O2 C37 1.415(6) .
O3 C35 1.410(7) .
O3 C34 1.417(6) .
O4A C32 1.389(14) .
O4A C33A 1.444(16) .
O4B C33B 1.448(18) .
O4B C32 1.527(15) .
O5 C30 1.343(6) .
O5 C31 1.449(6) .
O6 C39 1.361(6) .
O6 C56 1.462(6) .
O7 C55 1.426(6) .
O7 C54 1.426(6) .
O8 C52 1.433(7) .
O8 C53 1.438(6) .
C51 O9 1.416(6) .
C51 C52 1.492(7) .
C49 O10 1.440(6) .
C49 C50 1.532(8) .
N1 C1 1.336(6) .
N1 C5 1.345(6) .
N2 C6 1.349(6) .
N2 C10 1.355(5) .
N2 C3 1.447(6) .
N3 C15 1.338(6) .
N3 C11 1.366(6) .
N3 C18 1.449(6) .
N4 C20 1.330(6) .
N4 C16 1.333(6) .
C1 C2 1.386(6) .
C2 C3 1.396(6) .
C3 C4 1.373(7) .
C4 C5 1.373(7) .
C6 C7 1.366(6) .
C7 C8 1.386(6) .
C8 C9 1.392(6) .
C8 C8 1.486(9) 3_656
C9 C10 1.364(6) .
C11 C12 1.367(7) .
C12 C13 1.392(6) .
C13 C14 1.398(6) .
C13 C13 1.479(9) 3_667
C14 C15 1.367(6) .
C16 C17 1.402(7) .
C17 C18 1.379(7) .
C18 C19 1.372(7) .
C19 C20 1.380(7) .
C21 C22 1.376(7) .
C21 C26 1.426(7) .
C22 C23 1.398(7) .
C23 C24 1.375(7) .
C24 C25 1.431(7) .
C25 C26 1.416(7) .
C25 C30 1.426(7) .
C26 C27 1.413(7) .
C27 C28 1.360(7) .
C28 C29 1.392(7) .
C29 C30 1.381(7) .
C31 C32 1.494(8) .
C33A C34 1.575(15) 3_776
C33B C34 1.428(15) 3_776
C34 C33B 1.428(15) 3_776
C34 C33A 1.575(15) 3_776
C35 C36 1.500(7) .
C37 C38 1.501(7) .
C39 C40 1.371(7) .
C39 C44 1.427(7) .
C40 C41 1.414(7) .
C41 C42 1.371(7) .
C42 C43 1.409(7) .
C43 C44 1.417(7) .
C43 C48 1.425(7) 3_765
C44 C45 1.418(6) .
C45 C46 1.354(7) .
C46 C47 1.399(7) .
C47 C48 1.378(7) 3_765
C48 O10 1.369(6) .
C48 C47 1.378(7) 3_765
C48 C43 1.425(7) 3_765
C50 O9 1.426(6) .
C53 C54 1.470(7) .
C55 C56 1.481(7) .
