#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307956.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_4307956
loop_
_publ_author_name
'Mazhar Hamid'
'Asif A. Tahir'
'Muhammad Mazhar'
'Matthias Zeller'
'Allen D. Hunter'
_publ_contact_author_address
;Department of Chemistry
Quaid-I-Azam University
Islamaba 45320
Pakistan
;
_publ_contact_author_email       mazharhamid@yahoo.com
_publ_contact_author_name        'Mazhar Hamid'
_publ_contact_author_phone       +92-333-5111586
_publ_section_title
;
Heterobimetallic Molecular Cages for the Deposition of Cu/Ti and Cu/Zn
Mixed-Metal Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4120
_journal_page_last               4127
_journal_paper_doi               10.1021/ic0624470
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C36 H76 Cl4 Cu4.94 N4 O30 Zn7.06, 2(C7 H8)'
_chemical_formula_sum            'C50 H92 Cl4 Cu4.94 N4 O30 Zn7.06'
_chemical_formula_weight         2146.67
_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                 113.7280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2973(8)
_cell_length_b                   17.8935(9)
_cell_length_c                   15.3980(8)
_cell_measurement_reflns_used    7644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.70
_cell_volume                     3858.5(3)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39225
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT+; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2166.1
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_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)+(0.0330P)²+2.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                8835
_reflns_number_total             9587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624470-file004.cif
_cod_data_source_block           05mz077m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307956
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
C1 C 0.25021(13) 0.12033(11) 0.71885(14) 0.0192(4) Uani 1 1 d . . .
C2 C 0.29800(16) 0.14278(13) 0.82174(15) 0.0270(4) Uani 1 1 d . . .
H2A H 0.2751 0.1107 0.8598 0.041 Uiso 1 1 calc R . .
H2B H 0.2827 0.1950 0.8287 0.041 Uiso 1 1 calc R . .
H2C H 0.3673 0.1372 0.8436 0.041 Uiso 1 1 calc R . .
C3 C 0.11975(14) 0.26609(11) 0.36640(17) 0.0262(4) Uani 1 1 d . . .
C4 C 0.07661(18) 0.34188(13) 0.3332(2) 0.0405(6) Uani 1 1 d . . .
H4A H 0.0583 0.3644 0.3814 0.061 Uiso 1 1 calc R . .
H4B H 0.0200 0.3366 0.2736 0.061 Uiso 1 1 calc R . .
H4C H 0.1235 0.3739 0.3228 0.061 Uiso 1 1 calc R . .
C5 C 0.35452(14) 0.14857(11) 0.44023(15) 0.0236(4) Uani 1 1 d . . .
C6 C 0.45910(16) 0.15488(16) 0.45785(19) 0.0375(6) Uani 1 1 d . . .
H6A H 0.4804 0.2066 0.4744 0.056 Uiso 1 1 calc R . .
H6B H 0.4676 0.1404 0.4004 0.056 Uiso 1 1 calc R . .
H6C H 0.4969 0.1217 0.5102 0.056 Uiso 1 1 calc R . .
C7 C -0.08282(14) -0.11773(11) 0.12270(14) 0.0208(4) Uani 1 1 d . . .
C8 C -0.13443(17) -0.16632(13) 0.03728(16) 0.0322(5) Uani 1 1 d . . .
H8A H -0.2030 -0.1554 0.0119 0.048 Uiso 1 1 calc R . .
H8B H -0.1238 -0.2190 0.0558 0.048 Uiso 1 1 calc R . .
H8C H -0.1101 -0.1561 -0.0115 0.048 Uiso 1 1 calc R . .
C9 C -0.09010(14) 0.16682(11) 0.27717(15) 0.0226(4) Uani 1 1 d . . .
H9A H -0.0578 0.2123 0.3118 0.027 Uiso 1 1 calc R . .
H9B H -0.1485 0.1584 0.2887 0.027 Uiso 1 1 calc R . .
C10 C -0.11527(16) 0.17560(11) 0.17218(15) 0.0258(4) Uani 1 1 d . . .
H10A H -0.1657 0.2140 0.1452 0.031 Uiso 1 1 calc R . .
H10B H -0.0584 0.1919 0.1618 0.031 Uiso 1 1 calc R . .
C11 C -0.24920(16) 0.08830(13) 0.11262(17) 0.0322(5) Uani 1 1 d . . .
H11A H -0.2912 0.1263 0.0706 0.048 Uiso 1 1 calc R . .
H11B H -0.2532 0.0906 0.1745 0.048 Uiso 1 1 calc R . .
H11C H -0.2692 0.0387 0.0847 0.048 Uiso 1 1 calc R . .
C12 C -0.14528(19) 0.10218(14) 0.03033(16) 0.0334(5) Uani 1 1 d . . .
H12A H -0.1682 0.0540 -0.0009 0.050 Uiso 1 1 calc R . .
H12B H -0.0791 0.1099 0.0381 0.050 Uiso 1 1 calc R . .
H12C H -0.1855 0.1425 -0.0086 0.050 Uiso 1 1 calc R . .
C13 C 0.27932(14) -0.09104(12) 0.40958(15) 0.0230(4) Uani 1 1 d . . .
H13A H 0.3334 -0.0864 0.4722 0.028 Uiso 1 1 calc R . .
H13B H 0.2920 -0.0585 0.3640 0.028 Uiso 1 1 calc R . .
C14 C 0.26843(15) -0.17108(13) 0.37633(16) 0.0281(4) Uani 1 1 d . . .
H14A H 0.3237 -0.1857 0.3621 0.034 Uiso 1 1 calc R . .
H14B H 0.2667 -0.2043 0.4270 0.034 Uiso 1 1 calc R . .
C15 C 0.19177(18) -0.16279(14) 0.20182(17) 0.0319(5) Uani 1 1 d . . .
H15A H 0.2178 -0.1123 0.2056 0.048 Uiso 1 1 calc R . .
H15B H 0.1301 -0.1660 0.1474 0.048 Uiso 1 1 calc R . .
H15C H 0.2362 -0.1991 0.1942 0.048 Uiso 1 1 calc R . .
C16 C 0.14397(18) -0.25805(13) 0.28514(17) 0.0323(5) Uani 1 1 d . . .
H16A H 0.0836 -0.2639 0.2296 0.048 Uiso 1 1 calc R . .
H16B H 0.1340 -0.2694 0.3428 0.048 Uiso 1 1 calc R . .
H16C H 0.1916 -0.2924 0.2801 0.048 Uiso 1 1 calc R . .
C17 C -0.01505(13) -0.19288(10) 0.43888(13) 0.0184(4) Uani 1 1 d . . .
C18 C -0.06857(16) -0.25560(13) 0.37492(18) 0.0304(5) Uani 1 1 d . . .
H18A H -0.1292 -0.2636 0.3811 0.046 Uiso 1 1 calc R . .
H18B H -0.0302 -0.3013 0.3928 0.046 Uiso 1 1 calc R . .
H18C H -0.0813 -0.2428 0.3090 0.046 Uiso 1 1 calc R . .
C40 C 0.1511(2) 0.54924(15) 0.3462(2) 0.0438(6) Uani 1 1 d . . .
H40 H 0.2162 0.5586 0.3586 0.053 Uiso 1 1 calc R . .
C41 C 0.1192(2) 0.55890(15) 0.41623(19) 0.0500(8) Uani 1 1 d . . .
H41 H 0.1622 0.5743 0.4776 0.060 Uiso 1 1 calc R . .
C42 C 0.0243(3) 0.54626(15) 0.3981(2) 0.0480(8) Uani 1 1 d . . .
H42 H 0.0018 0.5537 0.4466 0.058 Uiso 1 1 calc R . .
C43 C -0.03811(19) 0.52257(13) 0.3085(2) 0.0362(5) Uani 1 1 d . . .
H43 H -0.1034 0.5138 0.2957 0.043 Uiso 1 1 calc R . .
C44 C -0.00495(17) 0.51176(12) 0.23805(16) 0.0289(5) Uani 1 1 d . . .
C45 C 0.08944(18) 0.52606(13) 0.25794(19) 0.0342(5) Uani 1 1 d . . .
H45 H 0.1124 0.5197 0.2095 0.041 Uiso 1 1 calc R . .
C46 C -0.0721(2) 0.48295(17) 0.1422(2) 0.0520(8) Uani 1 1 d . . .
H46A H -0.0466 0.4952 0.0948 0.078 Uiso 1 1 calc R . .
H46B H -0.1349 0.5064 0.1243 0.078 Uiso 1 1 calc R . .
H46C H -0.0784 0.4286 0.1452 0.078 Uiso 1 1 calc R . .
Cl1 Cl 0.10483(4) 0.03825(3) 0.19433(4) 0.02523(10) Uani 1 1 d . . .
Cl2 Cl 0.29145(3) -0.15499(3) 0.63631(4) 0.02620(10) Uani 1 1 d . . .
Cu1 Cu 0.085194(16) -0.105825(12) 0.303282(16) 0.01566(5) Uani 1 1 d . . .
Cu2 Cu -0.066415(16) 0.025467(13) 0.216444(16) 0.01701(5) Uani 1 1 d . . .
Cu3 Cu 0.024446(1) 0.050450(1) 0.432465(1) 0.01285(1) Uani 0.47(4) 1 d P . .
Zn3 Zn 0.024446(1) 0.050450(1) 0.432465(1) 0.01285(1) Uani 0.53(4) 1 d P . .
Zn1 Zn 0.156292(17) 0.116320(12) 0.318707(16) 0.01945(6) Uani 1 1 d . . .
Zn2 Zn 0.207937(17) 0.158786(13) 0.524799(16) 0.02084(6) Uani 1 1 d . . .
Zn4 Zn 0.163139(15) -0.107716(11) 0.524133(15) 0.01494(5) Uani 1 1 d . . .
N1 N -0.14984(13) 0.10231(10) 0.12476(12) 0.0235(4) Uani 1 1 d . . .
N2 N 0.17864(13) -0.17939(10) 0.28974(12) 0.0241(4) Uani 1 1 d . . .
O1 O 0.26934(10) 0.16167(8) 0.66128(10) 0.0236(3) Uani 1 1 d . . .
O2 O 0.19664(10) 0.06490(8) 0.69623(10) 0.0232(3) Uani 1 1 d . . .
O3 O 0.15350(11) 0.25319(8) 0.45362(12) 0.0280(3) Uani 1 1 d . . .
O4 O 0.11918(11) 0.22154(8) 0.30239(11) 0.0261(3) Uani 1 1 d . . .
O5 O 0.33217(11) 0.16967(9) 0.50587(11) 0.0276(3) Uani 1 1 d . . .
O6 O 0.29851(11) 0.12272(9) 0.36150(11) 0.0259(3) Uani 1 1 d . . .
O7 O -0.11464(10) -0.05287(8) 0.12179(10) 0.0214(3) Uani 1 1 d . . .
O8 O -0.01153(10) -0.14669(8) 0.18784(10) 0.0253(3) Uani 1 1 d . . .
O9 O 0.07144(9) -0.18476(8) 0.44999(10) 0.0208(3) Uani 1 1 d . . .
O10 O 0.19248(9) -0.06944(7) 0.41624(9) 0.0159(2) Uani 1 1 d . . .
O11 O 0.05621(10) 0.15093(8) 0.52419(10) 0.0202(3) Uani 1 1 d . . .
O12 O -0.02811(10) 0.10411(7) 0.30815(10) 0.0204(3) Uani 1 1 d . . .
O13 O 0.09342(9) -0.02379(7) 0.54661(9) 0.0141(2) Uani 1 1 d D . .
O14 O -0.00397(9) -0.04119(7) 0.32617(9) 0.0160(2) Uani 1 1 d D . .
O15 O 0.15548(9) 0.07445(7) 0.43697(9) 0.0155(2) Uani 1 1 d D . .
H13 H 0.1299(14) 0.0013(12) 0.5903(12) 0.019 Uiso 1 1 d D . .
H15 H 0.1789(16) 0.0336(8) 0.4389(17) 0.019 Uiso 1 1 d D . .
H14 H -0.0487(12) -0.0645(12) 0.3276(17) 0.019 Uiso 1 1 d D . .
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'
Cu Cu 0.3201 1.2651 '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 C1 O1 125.27(18) . . ?
O2 C1 C2 119.53(18) . . ?
O1 C1 C2 115.20(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 126.20(19) . . ?
O3 C3 C4 117.8(2) . . ?
O4 C3 C4 116.0(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 O6 126.10(19) . . ?
O5 C5 C6 116.5(2) . . ?
O6 C5 C6 117.4(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 O8 126.64(18) . . ?
O7 C7 C8 117.28(18) . . ?
O8 C7 C8 116.08(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C9 C10 106.82(16) . . ?
O12 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O12 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C10 C9 108.66(17) . . ?
N1 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C13 C14 107.64(16) . . ?
O10 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O10 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 C13 109.60(17) . . ?
N2 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C17 O9 123.74(17) 3_556 . ?
O11 C17 C18 120.32(17) 3_556 . ?
O9 C17 C18 115.91(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C41 C40 C45 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C45 C40 H40 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 118.9(2) . . ?
C45 C44 C46 121.5(2) . . ?
C43 C44 C46 119.6(2) . . ?
C40 C45 C44 121.3(2) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O14 Cu1 O8 93.37(6) . . ?
O14 Cu1 O10 92.29(5) . . ?
O8 Cu1 O10 174.23(6) . . ?
O14 Cu1 N2 174.55(7) . . ?
O8 Cu1 N2 88.30(7) . . ?
O10 Cu1 N2 86.17(6) . . ?
O12 Cu2 O7 175.94(6) . . ?
O12 Cu2 O14 85.04(6) . . ?
O7 Cu2 O14 96.50(6) . . ?
O12 Cu2 N1 86.25(6) . . ?
O7 Cu2 N1 91.41(7) . . ?
O14 Cu2 N1 164.66(7) . . ?
O12 Cu3 O13 103.07(6) . 3_556 ?
O12 Cu3 O15 86.68(6) . . ?
O13 Cu3 O15 169.65(5) 3_556 . ?
O12 Cu3 O13 166.28(5) . . ?
O13 Cu3 O13 84.12(5) 3_556 . ?
O15 Cu3 O13 87.07(5) . . ?
O12 Cu3 O11 96.96(5) . . ?
O13 Cu3 O11 94.07(5) 3_556 . ?
O15 Cu3 O11 81.13(5) . . ?
O13 Cu3 O11 94.12(5) . . ?
O12 Cu3 O14 76.47(5) . . ?
O13 Cu3 O14 91.18(5) 3_556 . ?
O15 Cu3 O14 94.53(5) . . ?
O13 Cu3 O14 91.88(5) . . ?
O11 Cu3 O14 172.40(5) . . ?
O12 Cu3 Zn3 144.97(4) . 3_556 ?
O13 Cu3 Zn3 43.35(4) 3_556 3_556 ?
O15 Cu3 Zn3 127.63(4) . 3_556 ?
O13 Cu3 Zn3 40.77(3) . 3_556 ?
O11 Cu3 Zn3 95.52(4) . 3_556 ?
O14 Cu3 Zn3 92.07(3) . 3_556 ?
O4 Zn1 O15 112.03(6) . . ?
O4 Zn1 O6 101.99(6) . . ?
O15 Zn1 O6 97.31(6) . . ?
O4 Zn1 Cl1 120.45(5) . . ?
O15 Zn1 Cl1 114.91(4) . . ?
O6 Zn1 Cl1 106.12(5) . . ?
O4 Zn1 Zn2 80.41(5) . . ?
O15 Zn1 Zn2 39.45(4) . . ?
O6 Zn1 Zn2 81.43(4) . . ?
Cl1 Zn1 Zn2 154.334(17) . . ?
O1 Zn2 O15 130.90(6) . . ?
O1 Zn2 O3 119.14(6) . . ?
O15 Zn2 O3 107.80(6) . . ?
O1 Zn2 O5 94.57(6) . . ?
O15 Zn2 O5 96.91(6) . . ?
O3 Zn2 O5 92.71(6) . . ?
O1 Zn2 O11 93.09(6) . . ?
O15 Zn2 O11 79.65(5) . . ?
O3 Zn2 O11 81.61(6) . . ?
O5 Zn2 O11 172.03(6) . . ?
O1 Zn2 Zn1 162.25(5) . . ?
O15 Zn2 Zn1 39.56(4) . . ?
O3 Zn2 Zn1 76.33(5) . . ?
O5 Zn2 Zn1 75.00(4) . . ?
O11 Zn2 Zn1 98.11(4) . . ?
O13 Zn4 O9 109.19(5) . . ?
O13 Zn4 O10 101.79(5) . . ?
O9 Zn4 O10 95.93(6) . . ?
O13 Zn4 Cl2 122.41(4) . . ?
O9 Zn4 Cl2 112.88(4) . . ?
O10 Zn4 Cl2 110.83(4) . . ?
C11 N1 C12 109.13(18) . . ?
C11 N1 C10 110.83(17) . . ?
C12 N1 C10 109.53(17) . . ?
C11 N1 Cu2 107.59(13) . . ?
C12 N1 Cu2 114.78(13) . . ?
C10 N1 Cu2 104.91(12) . . ?
C15 N2 C14 112.61(18) . . ?
C15 N2 C16 108.80(17) . . ?
C14 N2 C16 108.57(17) . . ?
C15 N2 Cu1 109.11(13) . . ?
C14 N2 Cu1 106.24(12) . . ?
C16 N2 Cu1 111.52(14) . . ?
C1 O1 Zn2 126.50(13) . . ?
C3 O3 Zn2 130.09(14) . . ?
C3 O4 Zn1 126.63(14) . . ?
C5 O5 Zn2 131.27(14) . . ?
C5 O6 Zn1 124.44(14) . . ?
C7 O7 Cu2 129.07(13) . . ?
C7 O8 Cu1 132.19(13) . . ?
C17 O9 Zn4 128.11(12) . . ?
C13 O10 Cu1 108.52(11) . . ?
C13 O10 Zn4 119.46(12) . . ?
Cu1 O10 Zn4 103.58(6) . . ?
C17 O11 Cu3 138.91(13) 3_556 . ?
C17 O11 Zn2 130.22(12) 3_556 . ?
Cu3 O11 Zn2 90.81(5) . . ?
C9 O12 Cu2 111.62(12) . . ?
C9 O12 Cu3 131.11(12) . . ?
Cu2 O12 Cu3 103.86(6) . . ?
Zn4 O13 Zn3 115.77(6) . 3_556 ?
Zn4 O13 Cu3 115.77(6) . 3_556 ?
Zn4 O13 Cu3 117.47(6) . . ?
Zn3 O13 Cu3 95.88(5) 3_556 . ?
Cu3 O13 Cu3 95.88(5) 3_556 . ?
Zn4 O13 H13 109.2(17) . . ?
Zn3 O13 H13 111.1(17) 3_556 . ?
Cu3 O13 H13 111.1(17) 3_556 . ?
Cu3 O13 H13 106.7(17) . . ?
Cu1 O14 Cu2 109.93(6) . . ?
Cu1 O14 Cu3 129.19(7) . . ?
Cu2 O14 Cu3 93.91(5) . . ?
Cu1 O14 H14 111.3(17) . . ?
Cu2 O14 H14 102.2(17) . . ?
Cu3 O14 H14 106.0(17) . . ?
Zn2 O15 Zn1 100.99(6) . . ?
Zn2 O15 Cu3 108.09(6) . . ?
Zn1 O15 Cu3 115.01(6) . . ?
Zn2 O15 H15 127.9(17) . . ?
Zn1 O15 H15 102.1(17) . . ?
Cu3 O15 H15 103.1(17) . . ?
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
C1 O2 1.244(2) . ?
C1 O1 1.276(2) . ?
C1 C2 1.508(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O3 1.251(3) . ?
C3 O4 1.265(3) . ?
C3 C4 1.505(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O5 1.249(3) . ?
C5 O6 1.258(3) . ?
C5 C6 1.515(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O7 1.256(2) . ?
C7 O8 1.258(2) . ?
C7 C8 1.508(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O12 1.422(2) . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.491(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.476(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.483(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O10 1.426(2) . ?
C13 C14 1.508(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.487(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.477(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.496(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O11 1.254(2) 3_556 ?
C17 O9 1.272(2) . ?
C17 C18 1.500(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40 C41 1.361(5) . ?
C40 C45 1.371(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(3) . ?
C44 C46 1.510(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1 Zn1 2.2418(5) . ?
Cl2 Zn4 2.1962(5) . ?
Cu1 O14 1.9260(13) . ?
Cu1 O8 1.9409(14) . ?
Cu1 O10 1.9609(13) . ?
Cu1 N2 2.0148(17) . ?
Cu2 O12 1.9110(14) . ?
Cu2 O7 1.9412(14) . ?
Cu2 O14 1.9725(13) . ?
Cu2 N1 2.0156(17) . ?
Cu3 O12 1.9984(14) . ?
Cu3 O13 2.0124(12) 3_556 ?
Cu3 O15 2.0237(13) . ?
Cu3 O13 2.1154(13) . ?
Cu3 O11 2.2161(14) . ?
Cu3 O14 2.2324(13) . ?
Cu3 Zn3 3.0654(4) 3_556 ?
Zn1 O4 1.9532(15) . ?
Zn1 O15 1.9737(13) . ?
Zn1 O6 2.0067(15) . ?
Zn1 Zn2 3.0421(4) . ?
Zn2 O1 1.9268(14) . ?
Zn2 O15 1.9689(13) . ?
Zn2 O3 2.0033(15) . ?
Zn2 O5 2.0445(15) . ?
Zn2 O11 2.3216(14) . ?
Zn4 O13 1.9518(13) . ?
Zn4 O9 1.9704(14) . ?
Zn4 O10 2.0077(13) . ?
O11 C17 1.254(2) 3_556 ?
O13 Zn3 2.0124(12) 3_556 ?
O13 Cu3 2.0124(12) 3_556 ?
O13 H13 0.815(10) . ?
O14 H14 0.809(10) . ?
O15 H15 0.810(10) . ?
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
O14 H14 O2 0.809(10) 2.142(15) 2.8578(19) 148(2) 3_556
O15 H15 O10 0.810(10) 1.903(12) 2.6828(18) 161(2) .
O13 H13 O2 0.815(10) 1.912(11) 2.7188(19) 170(2) .
