#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011327.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_7011327
loop_
_publ_author_name
'Yann Dussart'
'Charlie Harding'
'Pia Dalgaard'
'Christine McKenzie'
'Renuka Kadirvelraj'
'Vickie McKee'
'Jane Nelson'
_publ_section_title
;
 Cascade chemistry in azacryptand cages: bridging carbonates and
 methylcarbonates
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1704
_journal_page_last               1713
_journal_paper_doi               10.1039/b110449g
_journal_year                    2002
_chemical_formula_sum            'C40 H62.5 Cl3 N8.5 O16 Zn2'
_chemical_formula_weight         1155.58
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.9616(15)
_cell_length_b                   33.7851(17)
_cell_length_c                   10.9883(5)
_cell_measurement_reflns_used    11619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.01
_cell_volume                     10380.5(9)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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           Synchrotron
_diffrn_radiation_wavelength     0.68850
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          1.488
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                5912
_reflns_number_total             9961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           Complex_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C40 H62.50 Cl3 N8.50 O16 Zn2'
_cod_database_code               7011327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.39652(2) 0.13234(2) 0.81580(5) 0.0433(2) Uani 1 1 d U . .
Zn2 Zn 0.610336(19) 0.126626(17) 0.81605(5) 0.0370(2) Uani 1 1 d U A .
N1 N 0.31569(18) 0.1431(2) 0.8223(5) 0.0702(16) Uani 1 1 d U A .
C1A C 0.2947(2) 0.1197(3) 0.7162(7) 0.106(3) Uani 1 1 d U . .
H1A1 H 0.2645 0.1323 0.6893 0.128 Uiso 1 1 calc R A .
H1A2 H 0.2873 0.0924 0.7431 0.128 Uiso 1 1 calc R . .
C2A C 0.3302(2) 0.1184(3) 0.6092(7) 0.105(3) Uani 1 1 d U A .
H2A1 H 0.3171 0.1022 0.5421 0.127 Uiso 1 1 calc R . .
H2A2 H 0.3362 0.1455 0.5781 0.127 Uiso 1 1 calc R . .
N3A N 0.37663(17) 0.10029(19) 0.6559(4) 0.0696(16) Uani 1 1 d U A .
H3A H 0.3689 0.0749 0.6818 0.084 Uiso 1 1 calc R . .
C3A C 0.4108(2) 0.0954(2) 0.5533(6) 0.0686(19) Uani 1 1 d U . .
H3A1 H 0.4206 0.1218 0.5238 0.082 Uiso 1 1 calc R A .
H3A2 H 0.3944 0.0816 0.4855 0.082 Uiso 1 1 calc R . .
C4A C 0.45561(19) 0.07175(17) 0.5888(5) 0.0495(14) Uani 1 1 d U A .
C5A C 0.4536(2) 0.03321(19) 0.6361(6) 0.0604(16) Uani 1 1 d U . .
H5A H 0.4235 0.0211 0.6503 0.072 Uiso 1 1 calc R A .
C6A C 0.4962(2) 0.01234(19) 0.6627(7) 0.0634(18) Uani 1 1 d U A .
H6A H 0.4946 -0.0136 0.6955 0.076 Uiso 1 1 calc R . .
C7A C 0.5408(2) 0.02999(18) 0.6405(6) 0.0578(16) Uani 1 1 d U . .
H7A H 0.5694 0.0160 0.6581 0.069 Uiso 1 1 calc R A .
C8A C 0.54274(19) 0.06911(16) 0.5913(5) 0.0463(13) Uani 1 1 d U A .
C9A C 0.50009(16) 0.08921(17) 0.5679(4) 0.0422(12) Uani 1 1 d U . .
H9A H 0.5014 0.1154 0.5370 0.051 Uiso 1 1 calc R A .
C10A C 0.5908(2) 0.0892(2) 0.5578(5) 0.0592(16) Uani 1 1 d U . .
H10A H 0.6059 0.0744 0.4901 0.071 Uiso 1 1 calc R A .
H10B H 0.5845 0.1165 0.5292 0.071 Uiso 1 1 calc R . .
N4A N 0.62470(16) 0.09074(15) 0.6624(4) 0.0553(13) Uani 1 1 d U A .
H4A H 0.6272 0.0650 0.6913 0.066 Uiso 1 1 calc R . .
C11A C 0.6740(2) 0.1019(2) 0.6167(7) 0.081(2) Uani 1 1 d U . .
H11A H 0.6732 0.1287 0.5801 0.097 Uiso 1 1 calc R A .
H11B H 0.6846 0.0829 0.5537 0.097 Uiso 1 1 calc R . .
C12A C 0.7096(2) 0.1013(3) 0.7274(7) 0.083(2) Uani 1 1 d U A .
H12A H 0.7115 0.0742 0.7616 0.099 Uiso 1 1 calc R . .
H12B H 0.7419 0.1092 0.7002 0.099 Uiso 1 1 calc R . .
N2 N 0.69170(17) 0.12975(16) 0.8234(6) 0.0701(17) Uani 1 1 d U . .
C1B C 0.2982(2) 0.1267(2) 0.9400(7) 0.071(2) Uani 1 1 d U . .
H1B1 H 0.2638 0.1201 0.9331 0.086 Uiso 1 1 calc R A .
H1B2 H 0.3019 0.1467 1.0051 0.086 Uiso 1 1 calc R . .
C2B C 0.32690(19) 0.08893(19) 0.9735(6) 0.0611(17) Uani 1 1 d U A .
H2B1 H 0.3169 0.0795 1.0549 0.073 Uiso 1 1 calc R . .
H2B2 H 0.3199 0.0678 0.9138 0.073 Uiso 1 1 calc R . .
N3B N 0.37992(14) 0.09746(13) 0.9742(4) 0.0462(11) Uani 1 1 d U A .
H3B H 0.3856 0.1136 1.0412 0.055 Uiso 1 1 calc R . .
C3B C 0.4089(2) 0.05970(16) 0.9947(5) 0.0526(14) Uani 1 1 d U . .
H3B1 H 0.4151 0.0470 0.9151 0.063 Uiso 1 1 calc R A .
H3B2 H 0.3897 0.0411 1.0443 0.063 Uiso 1 1 calc R . .
C4B C 0.45678(19) 0.06731(15) 1.0592(5) 0.0435(12) Uani 1 1 d U A .
C5B C 0.4570(2) 0.08489(16) 1.1780(5) 0.0548(15) Uani 1 1 d U . .
H5B H 0.4276 0.0916 1.2165 0.066 Uiso 1 1 calc R A .
C6B C 0.5007(2) 0.09227(19) 1.2380(5) 0.0612(18) Uani 1 1 d U A .
H6B H 0.5006 0.1037 1.3170 0.073 Uiso 1 1 calc R . .
C7B C 0.5441(2) 0.08290(17) 1.1818(5) 0.0546(15) Uani 1 1 d U . .
H7B H 0.5733 0.0881 1.2228 0.065 Uiso 1 1 calc R A .
C8B C 0.54476(19) 0.06552(14) 1.0632(5) 0.0437(12) Uani 1 1 d U A .
C9B C 0.50078(17) 0.05826(15) 1.0025(5) 0.0421(12) Uani 1 1 d U . .
H9B H 0.5010 0.0472 0.9230 0.051 Uiso 1 1 calc R A .
C10B C 0.59278(19) 0.05575(16) 1.0015(5) 0.0504(13) Uani 1 1 d U . .
H10C H 0.6107 0.0370 1.0536 0.060 Uiso 1 1 calc R A .
H10D H 0.5864 0.0424 0.9229 0.060 Uiso 1 1 calc R . .
N4B N 0.62357(15) 0.09201(13) 0.9788(4) 0.0471(11) Uani 1 1 d U A .
H4B H 0.6180 0.1089 1.0439 0.057 Uiso 1 1 calc R . .
C11B C 0.67574(19) 0.08145(19) 0.9848(7) 0.0653(18) Uani 1 1 d U . .
H11C H 0.6821 0.0587 0.9305 0.078 Uiso 1 1 calc R A .
H11D H 0.6840 0.0735 1.0689 0.078 Uiso 1 1 calc R . .
C12B C 0.7068(2) 0.1164(2) 0.9467(7) 0.076(2) Uani 1 1 d U A .
H12C H 0.7031 0.1384 1.0057 0.091 Uiso 1 1 calc R . .
H12D H 0.7409 0.1084 0.9453 0.091 Uiso 1 1 calc R . .
C1C C 0.3078(3) 0.1870(3) 0.8146(7) 0.090(3) Uani 1 1 d U . .
H1C1 H 0.2773 0.1939 0.8552 0.107 Uiso 1 1 calc R A .
H1C2 H 0.3055 0.1950 0.7281 0.107 Uiso 1 1 calc R . .
C2C C 0.3488(2) 0.2092(2) 0.8752(7) 0.076(2) Uani 1 1 d U A .
H2C1 H 0.3502 0.2024 0.9628 0.091 Uiso 1 1 calc R . .
H2C2 H 0.3438 0.2381 0.8676 0.091 Uiso 1 1 calc R . .
N3C N 0.3956(2) 0.19720(18) 0.8126(6) 0.086(2) Uani 1 1 d U A .
H3C H 0.4181 0.2033 0.8721 0.103 Uiso 1 1 calc R . .
C3C C 0.4098(3) 0.2222(2) 0.7164(10) 0.111(4) Uani 1 1 d U . .
H3C1 H 0.4087 0.2499 0.7462 0.134 Uiso 1 1 calc R A .
H3C2 H 0.3858 0.2199 0.6505 0.134 Uiso 1 1 calc R . .
C4C C 0.45868(19) 0.21509(17) 0.6619(6) 0.0537(15) Uani 1 1 d U A .
C5C C 0.4633(3) 0.20543(18) 0.5348(8) 0.082(3) Uani 1 1 d U . .
H5C H 0.4361 0.2022 0.4841 0.098 Uiso 1 1 calc R A .
C6C C 0.5120(3) 0.2008(2) 0.4870(7) 0.085(2) Uani 1 1 d U A .
H6C H 0.5166 0.1948 0.4034 0.102 Uiso 1 1 calc R . .
C7C C 0.5515(3) 0.20505(19) 0.5624(8) 0.0719(19) Uani 1 1 d U . .
H7C H 0.5828 0.2020 0.5302 0.086 Uiso 1 1 calc R A .
C8C C 0.54539(19) 0.21349(15) 0.6810(6) 0.0537(15) Uani 1 1 d U A .
C9C C 0.50041(17) 0.21921(16) 0.7299(5) 0.0439(12) Uani 1 1 d U . .
H9C H 0.4978 0.2263 0.8133 0.053 Uiso 1 1 calc R A .
C10C C 0.5896(2) 0.21902(19) 0.7696(9) 0.092(3) Uani 1 1 d U . .
H10E H 0.6071 0.2432 0.7447 0.110 Uiso 1 1 calc R A .
H10F H 0.5772 0.2236 0.8528 0.110 Uiso 1 1 calc R . .
N4C N 0.6218(2) 0.18825(16) 0.7746(7) 0.0812(19) Uani 1 1 d U A .
H4C H 0.6330 0.1872 0.6950 0.097 Uiso 1 1 calc R . .
C11C C 0.6668(2) 0.1998(2) 0.8456(8) 0.083(2) Uani 1 1 d U . .
H11E H 0.6755 0.2277 0.8289 0.100 Uiso 1 1 calc R A .
H11F H 0.6615 0.1967 0.9341 0.100 Uiso 1 1 calc R . .
C12C C 0.7065(3) 0.1719(2) 0.8021(9) 0.093(3) Uani 1 1 d U A .
H12E H 0.7126 0.1762 0.7144 0.111 Uiso 1 1 calc R . .
H12F H 0.7364 0.1776 0.8471 0.111 Uiso 1 1 calc R . .
C1 C 0.50099(16) 0.14230(13) 0.8862(4) 0.0309(11) Uani 0.752(5) 1 d PU A 1
O1 O 0.47121(16) 0.12646(13) 0.8102(4) 0.0364(11) Uani 0.752(5) 1 d PU A 1
O2 O 0.54430(15) 0.14136(13) 0.8860(4) 0.0364(12) Uani 0.752(5) 1 d PU A 1
O3 O 0.47617(15) 0.16319(12) 0.9775(4) 0.0349(11) Uani 0.752(5) 1 d PU A 1
C2 C 0.50521(19) 0.18187(17) 1.0733(5) 0.0489(14) Uani 0.752(5) 1 d PU A 1
H2A H 0.5298 0.1633 1.1008 0.073 Uiso 0.752(5) 1 calc PR A 1
H2B H 0.4846 0.1890 1.1421 0.073 Uiso 0.752(5) 1 calc PR A 1
H2C H 0.5205 0.2057 1.0409 0.073 Uiso 0.752(5) 1 calc PR A 1
C1' C 0.50099(16) 0.14230(13) 0.8862(4) 0.0309(11) Uani 0.25 1 d PU A 2
O1' O 0.5329(5) 0.1239(4) 0.8096(14) 0.040(4) Uiso 0.248(5) 1 d P A 2
O2' O 0.4619(5) 0.1429(4) 0.8900(14) 0.039(4) Uiso 0.248(5) 1 d P A 2
O3' O 0.5317(5) 0.1611(4) 0.9754(14) 0.045(4) Uiso 0.248(5) 1 d P A 2
C2' C 0.50521(19) 0.18187(17) 1.0733(5) 0.0489(14) Uani 0.25 1 d PU A 2
H2'1 H 0.4900 0.2056 1.0399 0.073 Uiso 0.248(5) 1 calc PR A 2
H2'2 H 0.5275 0.1895 1.1381 0.073 Uiso 0.248(5) 1 calc PR A 2
H2'3 H 0.4807 0.1642 1.1066 0.073 Uiso 0.248(5) 1 calc PR A 2
Cl1 Cl 0.35022(4) 0.16740(4) 1.26314(12) 0.0460(3) Uani 1 1 d DU . .
O11 O 0.33388(19) 0.12691(13) 1.2660(5) 0.0829(15) Uani 1 1 d DU . .
O12 O 0.3705(4) 0.1795(2) 1.3701(7) 0.214(5) Uani 1 1 d DU . .
O13 O 0.3837(2) 0.17225(18) 1.1647(7) 0.130(3) Uani 1 1 d DU . .
O14 O 0.31176(18) 0.19363(17) 1.2349(8) 0.127(3) Uani 1 1 d DU . .
Cl2 Cl 0.6444(2) 0.1677(2) 0.2483(6) 0.0524(14) Uani 0.609(7) 1 d PDU B 1
O21 O 0.6665(2) 0.12934(14) 0.2597(7) 0.105(2) Uani 0.609(7) 1 d PDU B 1
O22 O 0.6010(2) 0.1692(2) 0.3106(7) 0.151(4) Uani 0.609(7) 1 d PDU B 1
O23 O 0.6781(3) 0.1987(2) 0.2850(9) 0.072(2) Uiso 0.609(7) 1 d PD B 1
O24 O 0.6262(3) 0.1755(3) 0.1304(7) 0.095(3) Uani 0.609(7) 1 d PDU B 1
Cl2' Cl 0.6490(3) 0.1695(3) 0.2832(9) 0.055(3) Uani 0.391(7) 1 d PDU B 2
O21' O 0.6665(2) 0.12934(14) 0.2597(7) 0.105(2) Uani 0.39 1 d PDU B 2
O22' O 0.6010(2) 0.1692(2) 0.3106(7) 0.151(4) Uani 0.39 1 d PDU B 2
O23' O 0.6762(6) 0.1963(4) 0.1995(13) 0.113(6) Uani 0.391(7) 1 d PDU B 2
O24' O 0.6614(5) 0.1845(5) 0.4013(12) 0.112(6) Uani 0.391(7) 1 d PDU B 2
Cl3 Cl 0.69112(10) 0.00689(7) 0.3281(3) 0.1073(11) Uani 0.527(7) 1 d PDU C 1
O31 O 0.6657(3) -0.0116(3) 0.2361(9) 0.076(3) Uani 0.527(7) 1 d PDU C 1
O32 O 0.7316(5) -0.0170(5) 0.3717(13) 0.151(6) Uani 0.527(7) 1 d PDU C 1
O33 O 0.6576(4) 0.0051(4) 0.4429(10) 0.130(5) Uani 0.527(7) 1 d PDU C 1
O34 O 0.7074(9) 0.0438(5) 0.325(2) 0.198(11) Uani 0.527(7) 1 d PDU C 1
Cl3' Cl 0.69112(10) 0.00689(7) 0.3281(3) 0.1073(11) Uani 0.47 1 d PDU C 2
O31' O 0.6477(7) 0.0316(7) 0.313(2) 0.259(15) Uani 0.473(7) 1 d PDU C 2
O32' O 0.7243(9) 0.0272(8) 0.3877(16) 0.197(15) Uani 0.473(7) 1 d PDU C 2
O33' O 0.7118(7) 0.0128(6) 0.1931(12) 0.188(9) Uani 0.473(7) 1 d PDU C 2
O34' O 0.6820(6) -0.0315(3) 0.3331(18) 0.152(8) Uani 0.473(7) 1 d PDU C 2
O41 O 0.6841(3) 0.2115(3) 0.5450(8) 0.089(3) Uani 0.50 1 d PU . .
C42 C 0.7253(5) 0.2391(5) 0.5660(16) 0.100(5) Uani 0.50 1 d PU . .
N51 N 0.6580(16) 0.0003(10) 0.764(2) 0.086(9) Uani 0.50 1 d PU D 1
C52 C 0.6752(12) -0.0181(12) 0.710(4) 0.088(10) Uani 0.50 1 d PU D 1
C53 C 0.7148(6) -0.0406(6) 0.645(2) 0.122(8) Uani 0.50 1 d PU D 1
O51' O 0.6629(10) 0.0075(8) 0.728(3) 0.127(10) Uani 0.50 1 d PU E 2
C52' C 0.673(2) -0.0228(17) 0.666(5) 0.16(2) Uani 0.50 1 d PU E 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'
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
_geom_angle_publ_flag
O2' Zn1 O1 30.0(4) . . ?
O2' Zn1 N3A 130.7(4) . . ?
O1 Zn1 N3A 100.76(18) . . ?
O2' Zn1 N3B 88.0(4) . . ?
O1 Zn1 N3B 100.76(16) . . ?
N3A Zn1 N3B 109.3(2) . . ?
O2' Zn1 N3C 80.9(4) . . ?
O1 Zn1 N3C 96.08(19) . . ?
N3A Zn1 N3C 119.4(3) . . ?
N3B Zn1 N3C 123.9(2) . . ?
O2' Zn1 N1 147.9(4) . . ?
O1 Zn1 N1 176.3(2) . . ?
N3A Zn1 N1 81.35(19) . . ?
N3B Zn1 N1 81.32(19) . . ?
N3C Zn1 N1 80.2(2) . . ?
O2' Zn1 Zn2 26.7(4) . . ?
O1 Zn1 Zn2 3.97(12) . . ?
N3A Zn1 Zn2 104.13(13) . . ?
N3B Zn1 Zn2 101.39(11) . . ?
N3C Zn1 Zn2 92.53(15) . . ?
N1 Zn1 Zn2 172.47(16) . . ?
O2 Zn2 N4A 127.27(18) . . ?
O2 Zn2 N4C 88.8(2) . . ?
N4A Zn2 N4C 110.9(2) . . ?
O2 Zn2 O1' 29.3(4) . . ?
N4A Zn2 O1' 98.0(4) . . ?
N4C Zn2 O1' 100.6(4) . . ?
O2 Zn2 N4B 88.61(16) . . ?
N4A Zn2 N4B 108.44(19) . . ?
N4C Zn2 N4B 132.1(2) . . ?
O1' Zn2 N4B 100.0(4) . . ?
O2 Zn2 N2 150.5(2) . . ?
N4A Zn2 N2 82.26(19) . . ?
N4C Zn2 N2 79.3(2) . . ?
O1' Zn2 N2 179.8(5) . . ?
N4B Zn2 N2 80.0(2) . . ?
O2 Zn2 Zn1 25.44(13) . . ?
N4A Zn2 Zn1 101.99(12) . . ?
N4C Zn2 Zn1 96.75(15) . . ?
O1' Zn2 Zn1 4.7(4) . . ?
N4B Zn2 Zn1 100.85(11) . . ?
N2 Zn2 Zn1 175.07(14) . . ?
C1B N1 C1C 111.7(5) . . ?
C1B N1 C1A 110.1(6) . . ?
C1C N1 C1A 114.3(6) . . ?
C1B N1 Zn1 107.0(4) . . ?
C1C N1 Zn1 107.5(4) . . ?
C1A N1 Zn1 105.9(4) . . ?
N1 C1A C2A 110.5(6) . . ?
N3A C2A C1A 107.7(6) . . ?
C3A N3A C2A 109.6(5) . . ?
C3A N3A Zn1 120.9(4) . . ?
C2A N3A Zn1 107.2(4) . . ?
N3A C3A C4A 112.9(5) . . ?
C9A C4A C5A 119.2(5) . . ?
C9A C4A C3A 117.8(6) . . ?
C5A C4A C3A 122.9(6) . . ?
C4A C5A C6A 120.4(5) . . ?
C7A C6A C5A 120.0(6) . . ?
C6A C7A C8A 119.5(6) . . ?
C9A C8A C7A 119.1(5) . . ?
C9A C8A C10A 119.0(5) . . ?
C7A C8A C10A 121.9(5) . . ?
C4A C9A C8A 121.7(5) . . ?
N4A C10A C8A 112.6(5) . . ?
C10A N4A C11A 109.3(5) . . ?
C10A N4A Zn2 121.0(4) . . ?
C11A N4A Zn2 107.1(4) . . ?
N4A C11A C12A 108.4(5) . . ?
N2 C12A C11A 108.7(6) . . ?
C12B N2 C12C 110.5(6) . . ?
C12B N2 C12A 110.4(6) . . ?
C12C N2 C12A 113.9(6) . . ?
C12B N2 Zn2 107.5(4) . . ?
C12C N2 Zn2 108.2(4) . . ?
C12A N2 Zn2 106.0(4) . . ?
N1 C1B C2B 110.0(5) . . ?
N3B C2B C1B 110.6(5) . . ?
C2B N3B C3B 111.2(4) . . ?
C2B N3B Zn1 108.2(4) . . ?
C3B N3B Zn1 117.6(3) . . ?
N3B C3B C4B 113.0(4) . . ?
C9B C4B C5B 119.2(5) . . ?
C9B C4B C3B 121.3(5) . . ?
C5B C4B C3B 119.5(5) . . ?
C6B C5B C4B 120.1(5) . . ?
C7B C6B C5B 120.4(5) . . ?
C6B C7B C8B 120.5(6) . . ?
C9B C8B C7B 119.2(5) . . ?
C9B C8B C10B 120.7(5) . . ?
C7B C8B C10B 120.1(5) . . ?
C4B C9B C8B 120.6(5) . . ?
N4B C10B C8B 113.2(4) . . ?
C11B N4B C10B 110.6(4) . . ?
C11B N4B Zn2 109.3(4) . . ?
C10B N4B Zn2 118.3(3) . . ?
N4B C11B C12B 110.9(5) . . ?
N2 C12B C11B 108.8(5) . . ?
N1 C1C C2C 110.5(5) . . ?
C1C C2C N3C 108.5(6) . . ?
C3C N3C C2C 114.7(5) . . ?
C3C N3C Zn1 127.5(6) . . ?
C2C N3C Zn1 105.5(4) . . ?
N3C C3C C4C 117.1(6) . . ?
C9C C4C C5C 117.9(5) . . ?
C9C C4C C3C 121.9(7) . . ?
C5C C4C C3C 120.1(7) . . ?
C4C C5C C6C 117.0(6) . . ?
C7C C6C C5C 120.9(7) . . ?
C8C C7C C6C 120.0(7) . . ?
C7C C8C C9C 121.4(6) . . ?
C7C C8C C10C 121.4(6) . . ?
C9C C8C C10C 117.1(6) . . ?
C8C C9C C4C 122.7(6) . . ?
N4C C10C C8C 116.5(6) . . ?
C10C N4C C11C 111.4(6) . . ?
C10C N4C Zn2 129.9(5) . . ?
C11C N4C Zn2 105.2(4) . . ?
C12C C11C N4C 106.2(6) . . ?
N2 C12C C11C 109.7(5) . . ?
O2 C1 O1 129.1(5) . . ?
O2 C1 O3 120.4(5) . . ?
O1 C1 O3 110.5(4) . . ?
C1 O1 Zn1 125.6(3) . . ?
C1 O2 Zn2 154.5(4) . . ?
C1 O3 C2 116.9(4) . . ?
O12 Cl1 O14 108.3(6) . . ?
O12 Cl1 O13 110.0(5) . . ?
O14 Cl1 O13 104.8(5) . . ?
O12 Cl1 O11 113.3(4) . . ?
O14 Cl1 O11 110.8(3) . . ?
O13 Cl1 O11 109.3(3) . . ?
O22 Cl2 O24 97.4(6) . . ?
O22 Cl2 O21 111.3(6) . . ?
O24 Cl2 O21 113.6(6) . . ?
O22 Cl2 O23 113.5(6) . . ?
O24 Cl2 O23 110.5(7) . . ?
O21 Cl2 O23 110.1(6) . . ?
O24' Cl2' O23' 102.6(10) . . ?
O34 Cl3 O31 125.4(11) . . ?
O34 Cl3 O32 105.2(12) . . ?
O31 Cl3 O32 112.7(7) . . ?
O34 Cl3 O33 105.2(11) . . ?
O31 Cl3 O33 105.1(6) . . ?
O32 Cl3 O33 100.2(8) . . ?
O41 C42 C42 166.0(16) . 2_655 ?
N51 C52 C53 163(5) . . ?
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
Zn1 O2' 2.032(14) . ?
Zn1 O1 2.099(4) . ?
Zn1 N3A 2.138(5) . ?
Zn1 N3B 2.152(5) . ?
Zn1 N3C 2.192(6) . ?
Zn1 N1 2.291(5) . ?
Zn1 Zn2 5.9817(9) . ?
Zn2 O2 2.061(4) . ?
Zn2 N4A 2.117(5) . ?
Zn2 N4C 2.155(5) . ?
Zn2 O1' 2.168(14) . ?
Zn2 N4B 2.168(4) . ?
Zn2 N2 2.279(5) . ?
N1 C1B 1.491(9) . ?
N1 C1C 1.501(10) . ?
N1 C1A 1.526(9) . ?
C1A C2A 1.541(10) . ?
C2A N3A 1.524(8) . ?
N3A C3A 1.487(8) . ?
C3A C4A 1.537(8) . ?
C4A C9A 1.395(7) . ?
C4A C5A 1.403(8) . ?
C5A C6A 1.414(9) . ?
C6A C7A 1.404(8) . ?
C7A C8A 1.429(8) . ?
C8A C9A 1.396(7) . ?
C8A C10A 1.550(7) . ?
C10A N4A 1.490(7) . ?
N4A C11A 1.514(7) . ?
C11A C12A 1.572(10) . ?
C12A N2 1.513(9) . ?
N2 C12B 1.489(9) . ?
N2 C12C 1.502(8) . ?
C1B C2B 1.552(9) . ?
C2B N3B 1.510(6) . ?
N3B C3B 1.527(7) . ?
C3B C4B 1.537(7) . ?
C4B C9B 1.413(7) . ?
C4B C5B 1.435(7) . ?
C5B C6B 1.410(8) . ?
C6B C7B 1.397(8) . ?
C7B C8B 1.430(7) . ?
C8B C9B 1.420(7) . ?
C8B C10B 1.540(7) . ?
C10B N4B 1.518(7) . ?
N4B C11B 1.503(6) . ?
C11B C12B 1.526(9) . ?
C1C C2C 1.523(10) . ?
C2C N3C 1.533(7) . ?
N3C C3C 1.410(9) . ?
C3C C4C 1.512(9) . ?
C4C C9C 1.392(7) . ?
C4C C5C 1.440(10) . ?
C5C C6C 1.468(11) . ?
C6C C7C 1.387(10) . ?
C7C C8C 1.345(9) . ?
C8C C9C 1.381(7) . ?
C8C C10C 1.586(9) . ?
C10C N4C 1.376(8) . ?
N4C C11C 1.532(8) . ?
C11C C12C 1.531(11) . ?
C1 O2 1.212(6) . ?
C1 O1 1.295(6) . ?
C1 O3 1.409(6) . ?
O3 C2 1.472(6) . ?
Cl1 O12 1.367(6) . ?
Cl1 O14 1.428(5) . ?
Cl1 O13 1.440(5) . ?
Cl1 O11 1.442(4) . ?
Cl2 O22 1.396(8) . ?
Cl2 O24 1.417(9) . ?
Cl2 O21 1.441(8) . ?
Cl2 O23 1.465(9) . ?
Cl2' O24' 1.436(13) . ?
Cl2' O23' 1.499(12) . ?
Cl3 O34 1.327(12) . ?
Cl3 O31 1.385(8) . ?
Cl3 O32 1.470(11) . ?
Cl3 O33 1.574(9) . ?
O41 C42 1.502(16) . ?
C42 C42 1.56(3) 2_655 ?
N51 C52 0.98(5) . ?
C52 C53 1.52(4) . ?
O51' C52' 1.26(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A O34' 0.93 2.05 2.847(12) 142.8 5_656
N3A H3A O31 0.93 2.51 3.432(13) 169.7 5_656
N4A H4A O51' 0.93 2.22 3.09(3) 156.2 .
N3B H3B O13 0.93 2.40 3.283(8) 158.0 .
N4B H4B O24 0.93 2.45 3.276(10) 147.9 1_556
N3C H3C O3 0.93 2.41 3.111(7) 131.9 .
N4C H4C O41 0.93 2.33 3.164(11) 149.1 .
