#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015429.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_7015429
loop_
_publ_author_name
'Sun, Ya-Qiu'
'Gao, Dong-Zhao'
'Xu, Yan-Yan'
'Zhang, Guo-Ying'
'Fan, Lan-Lan'
'Li, Cheng-Peng'
'Hu, Tong-Liang'
'Liao, Dai-Zheng'
'Zhang, Chen-Xi'
_publ_section_title
;
 Coordination polymers of macrocyclic oxamide with
 1,3,5-benzenetricarboxylate: syntheses, crystal structures and
 magnetic properties.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5528
_journal_page_last               5537
_journal_paper_doi               10.1039/c0dt01584a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C28 H24 Cu N4 O11 Zn2'
_chemical_formula_weight         786.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5220(10)
_cell_angle_beta                 107.4860(10)
_cell_angle_gamma                109.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1376(6)
_cell_length_b                   12.3611(8)
_cell_length_c                   13.8352(8)
_cell_measurement_reflns_used    4748
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      3.17
_cell_volume                     1483.60(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7594
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+1.0381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4404
_reflns_number_total             5196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01584a.txt
_cod_data_source_block           91208c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1483.59(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.16932(4) 0.23395(3) -0.04447(3) 0.03981(11) Uani 1 1 d . . .
Zn1 Zn 0.41887(3) 0.44846(3) 0.37712(2) 0.02889(9) Uani 1 1 d . . .
Zn2 Zn 0.28280(3) 0.25279(3) 0.49456(3) 0.03085(9) Uani 1 1 d . . .
O1 O 0.2089(2) 0.31161(19) 0.25692(15) 0.0412(5) Uani 1 1 d . . .
O2 O 0.4649(2) 0.44512(18) 0.24109(15) 0.0415(5) Uani 1 1 d . . .
O3 O 0.0649(2) 0.16498(18) 0.44321(18) 0.0435(5) Uani 1 1 d . . .
O4 O 0.0442(2) 0.33795(19) 0.48701(19) 0.0484(6) Uani 1 1 d . . .
O5 O -0.3610(2) -0.21652(18) 0.37373(16) 0.0402(5) Uani 1 1 d . . .
O6 O -0.5923(3) -0.21990(19) 0.3330(2) 0.0628(7) Uani 1 1 d . . .
O7 O -0.6470(2) 0.16531(17) 0.40252(16) 0.0349(4) Uani 1 1 d . . .
O8 O -0.4775(2) 0.32458(17) 0.38705(17) 0.0380(5) Uani 1 1 d . . .
O9 O 0.36921(19) 0.42288(15) 0.50889(13) 0.0256(4) Uani 1 1 d . . .
H9A H 0.3019 0.4476 0.5140 0.038 Uiso 1 1 d R . .
O10 O 0.3156(2) 0.5656(2) 0.3573(2) 0.0523(6) Uani 1 1 d . . .
H10" H 0.3615 0.6321 0.3488 0.079 Uiso 1 1 d R . .
H10' H 0.2263 0.5500 0.3549 0.079 Uiso 1 1 d R . .
O11 O 0.0366(3) 0.5072(2) 0.3754(2) 0.0703(7) Uani 1 1 d . . .
H11" H 0.0338 0.4496 0.4011 0.105 Uiso 1 1 d R . .
H11' H 0.0116 0.5599 0.4041 0.105 Uiso 1 1 d R . .
N1 N 0.0984(3) 0.2229(2) 0.07220(18) 0.0375(6) Uani 1 1 d . . .
N2 N 0.3686(3) 0.3259(2) 0.06545(18) 0.0397(6) Uani 1 1 d . . .
N3 N 0.2347(3) 0.2973(2) -0.15081(19) 0.0464(7) Uani 1 1 d . . .
N4 N -0.0125(3) 0.1055(2) -0.15216(19) 0.0463(7) Uani 1 1 d . . .
C1 C 0.2105(3) 0.2962(3) 0.1661(2) 0.0353(6) Uani 1 1 d . . .
C2 C 0.3623(3) 0.3642(3) 0.1590(2) 0.0352(6) Uani 1 1 d . . .
C3 C 0.5059(3) 0.3555(3) 0.0501(2) 0.0414(7) Uani 1 1 d . . .
C4 C 0.6411(4) 0.3732(3) 0.1295(3) 0.0526(8) Uani 1 1 d . . .
H4 H 0.6442 0.3724 0.1972 0.063 Uiso 1 1 calc R . .
C5 C 0.7702(4) 0.3917(4) 0.1088(3) 0.0684(11) Uani 1 1 d . . .
H5 H 0.8589 0.4019 0.1624 0.082 Uiso 1 1 calc R . .
C6 C 0.7698(5) 0.3954(4) 0.0100(4) 0.0771(13) Uani 1 1 d . . .
H6 H 0.8575 0.4082 -0.0032 0.093 Uiso 1 1 calc R . .
C7 C 0.6389(5) 0.3801(4) -0.0689(3) 0.0651(11) Uani 1 1 d . . .
H7 H 0.6392 0.3844 -0.1352 0.078 Uiso 1 1 calc R . .
C8 C 0.5045(4) 0.3582(3) -0.0517(3) 0.0462(8) Uani 1 1 d . . .
C9 C 0.3715(4) 0.3418(3) -0.1417(2) 0.0494(8) Uani 1 1 d . . .
H9 H 0.3887 0.3664 -0.1981 0.059 Uiso 1 1 calc R . .
C10 C 0.1167(5) 0.2927(4) -0.2470(3) 0.0692(11) Uani 1 1 d . . .
H10A H 0.1643 0.3228 -0.2935 0.083 Uiso 1 1 calc R . .
H10B H 0.0716 0.3463 -0.2258 0.083 Uiso 1 1 calc R . .
C11 C -0.0060(5) 0.1705(5) -0.3084(3) 0.0982(18) Uani 1 1 d . . .
H11A H -0.1022 0.1773 -0.3234 0.118 Uiso 1 1 calc R . .
H11B H 0.0019 0.1455 -0.3763 0.118 Uiso 1 1 calc R . .
C12 C -0.0111(5) 0.0729(4) -0.2595(3) 0.0747(13) Uani 1 1 d . . .
H12A H -0.1013 0.0006 -0.3049 0.090 Uiso 1 1 calc R . .
H12B H 0.0764 0.0550 -0.2551 0.090 Uiso 1 1 calc R . .
C13 C -0.1250(4) 0.0415(3) -0.1350(3) 0.0486(8) Uani 1 1 d . . .
H13 H -0.2010 -0.0234 -0.1928 0.058 Uiso 1 1 calc R . .
C14 C -0.1489(3) 0.0577(3) -0.0357(2) 0.0410(7) Uani 1 1 d . . .
C15 C -0.2891(4) -0.0233(3) -0.0428(3) 0.0523(9) Uani 1 1 d . . .
H15 H -0.3559 -0.0813 -0.1080 0.063 Uiso 1 1 calc R . .
C16 C -0.3308(4) -0.0201(3) 0.0411(3) 0.0605(10) Uani 1 1 d . . .
H16 H -0.4224 -0.0770 0.0348 0.073 Uiso 1 1 calc R . .
C17 C -0.2338(4) 0.0699(4) 0.1369(3) 0.0662(11) Uani 1 1 d . . .
H17 H -0.2631 0.0762 0.1945 0.079 Uiso 1 1 calc R . .
C18 C -0.0946(4) 0.1501(3) 0.1477(3) 0.0580(10) Uani 1 1 d . . .
H18 H -0.0312 0.2089 0.2132 0.070 Uiso 1 1 calc R . .
C19 C -0.0454(3) 0.1459(3) 0.0635(2) 0.0386(7) Uani 1 1 d . . .
C20 C -0.1781(3) 0.1556(2) 0.4190(2) 0.0276(6) Uani 1 1 d . . .
C21 C -0.2373(3) 0.0314(2) 0.4010(2) 0.0306(6) Uani 1 1 d . . .
H21 H -0.1735 -0.0086 0.4057 0.037 Uiso 1 1 calc R . .
C22 C -0.3903(3) -0.0332(2) 0.3762(2) 0.0282(6) Uani 1 1 d . . .
C23 C -0.4841(3) 0.0286(2) 0.3722(2) 0.0285(6) Uani 1 1 d . . .
H23 H -0.5861 -0.0134 0.3579 0.034 Uiso 1 1 calc R . .
C24 C -0.4264(3) 0.1517(2) 0.3895(2) 0.0264(5) Uani 1 1 d . . .
C25 C -0.2738(3) 0.2148(2) 0.4111(2) 0.0281(6) Uani 1 1 d . . .
H25 H -0.2358 0.2971 0.4204 0.034 Uiso 1 1 calc R . .
C26 C -0.0119(3) 0.2260(3) 0.4511(2) 0.0316(6) Uani 1 1 d . . .
C27 C -0.4546(3) -0.1663(3) 0.3596(2) 0.0368(7) Uani 1 1 d . . .
C28 C -0.5236(3) 0.2203(2) 0.3924(2) 0.0280(6) Uani 1 1 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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 N4 163.91(12) . . ?
N2 Cu1 N1 86.09(10) . . ?
N4 Cu1 N1 94.82(10) . . ?
N2 Cu1 N3 91.48(11) . . ?
N4 Cu1 N3 92.79(11) . . ?
N1 Cu1 N3 160.70(11) . . ?
O10 Zn1 O2 94.38(9) . . ?
O10 Zn1 O9 93.58(8) . . ?
O2 Zn1 O9 170.63(8) . . ?
O10 Zn1 O9 96.87(8) . 2_666 ?
O2 Zn1 O9 99.16(7) . 2_666 ?
O9 Zn1 O9 84.76(7) . 2_666 ?
O10 Zn1 O8 176.35(9) . 1_655 ?
O2 Zn1 O8 82.24(8) . 1_655 ?
O9 Zn1 O8 89.68(7) . 1_655 ?
O9 Zn1 O8 85.07(7) 2_666 1_655 ?
O10 Zn1 O1 85.82(9) . . ?
O2 Zn1 O1 78.71(8) . . ?
O9 Zn1 O1 96.97(7) . . ?
O9 Zn1 O1 176.72(7) 2_666 . ?
O8 Zn1 O1 92.15(8) 1_655 . ?
O10 Zn1 Zn1 97.09(7) . 2_666 ?
O2 Zn1 Zn1 140.58(6) . 2_666 ?
O9 Zn1 Zn1 42.68(5) . 2_666 ?
O9 Zn1 Zn1 42.09(5) 2_666 2_666 ?
O8 Zn1 Zn1 86.43(6) 1_655 2_666 ?
O1 Zn1 Zn1 139.58(5) . 2_666 ?
O9 Zn2 O3 120.14(8) . . ?
O9 Zn2 O5 113.59(8) . 2_556 ?
O3 Zn2 O5 104.06(9) . 2_556 ?
O9 Zn2 O7 109.39(7) . 1_655 ?
O3 Zn2 O7 106.98(8) . 1_655 ?
O5 Zn2 O7 100.76(8) 2_556 1_655 ?
C1 O1 Zn1 112.23(18) . . ?
C2 O2 Zn1 113.97(18) . . ?
C26 O3 Zn2 117.22(18) . . ?
C27 O5 Zn2 122.52(18) . 2_556 ?
C28 O7 Zn2 120.20(17) . 1_455 ?
C28 O8 Zn1 131.60(17) . 1_455 ?
Zn2 O9 Zn1 110.95(8) . . ?
Zn2 O9 Zn1 125.83(9) . 2_666 ?
Zn1 O9 Zn1 95.24(7) . 2_666 ?
Zn2 O9 H9A 105.0 . . ?
Zn1 O9 H9A 111.3 . . ?
Zn1 O9 H9A 108.2 2_666 . ?
Zn1 O10 H10" 119.9 . . ?
Zn1 O10 H10' 123.1 . . ?
H10" O10 H10' 117.0 . . ?
H11" O11 H11' 117.1 . . ?
C1 N1 C19 122.9(2) . . ?
C1 N1 Cu1 110.32(19) . . ?
C19 N1 Cu1 126.69(19) . . ?
C2 N2 C3 122.9(2) . . ?
C2 N2 Cu1 111.4(2) . . ?
C3 N2 Cu1 125.56(19) . . ?
C9 N3 C10 118.1(3) . . ?
C9 N3 Cu1 124.2(2) . . ?
C10 N3 Cu1 117.7(2) . . ?
C13 N4 C12 118.9(3) . . ?
C13 N4 Cu1 125.0(2) . . ?
C12 N4 Cu1 115.8(2) . . ?
O1 C1 N1 128.8(3) . . ?
O1 C1 C2 116.5(2) . . ?
N1 C1 C2 114.7(2) . . ?
O2 C2 N2 128.0(3) . . ?
O2 C2 C1 117.5(2) . . ?
N2 C2 C1 114.4(2) . . ?
C4 C3 N2 122.4(3) . . ?
C4 C3 C8 118.5(3) . . ?
N2 C3 C8 118.9(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 119.0(3) . . ?
C7 C8 C9 116.7(3) . . ?
C3 C8 C9 124.3(3) . . ?
N3 C9 C8 126.5(3) . . ?
N3 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
N3 C10 C11 114.4(3) . . ?
N3 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N3 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11A 107.8 . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
N4 C12 C11 112.2(4) . . ?
N4 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 C14 127.7(3) . . ?
N4 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 C13 114.8(3) . . ?
C19 C14 C13 126.0(3) . . ?
C16 C15 C14 122.7(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 N1 124.1(3) . . ?
C18 C19 C14 116.6(3) . . ?
N1 C19 C14 119.3(3) . . ?
C25 C20 C21 119.4(2) . . ?
C25 C20 C26 119.9(2) . . ?
C21 C20 C26 120.7(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 C27 121.3(2) . . ?
C23 C22 C27 119.6(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 C28 121.1(2) . . ?
C25 C24 C28 119.0(2) . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O4 C26 O3 123.6(2) . . ?
O4 C26 C20 120.2(2) . . ?
O3 C26 C20 116.2(2) . . ?
O6 C27 O5 124.5(3) . . ?
O6 C27 C22 118.4(3) . . ?
O5 C27 C22 117.1(2) . . ?
O8 C28 O7 125.7(2) . . ?
O8 C28 C24 118.6(2) . . ?
O7 C28 C24 115.7(2) . . ?
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
Cu1 N2 1.923(2) . ?
Cu1 N4 1.924(2) . ?
Cu1 N1 1.963(2) . ?
Cu1 N3 1.970(3) . ?
Zn1 O10 2.058(2) . ?
Zn1 O2 2.0674(19) . ?
Zn1 O9 2.0820(17) . ?
Zn1 O9 2.1057(17) 2_666 ?
Zn1 O8 2.1245(19) 1_655 ?
Zn1 O1 2.153(2) . ?
Zn1 Zn1 3.0934(6) 2_666 ?
Zn2 O9 1.9390(17) . ?
Zn2 O3 1.9391(19) . ?
Zn2 O5 1.953(2) 2_556 ?
Zn2 O7 1.9608(18) 1_655 ?
O1 C1 1.242(3) . ?
O2 C2 1.250(3) . ?
O3 C26 1.263(3) . ?
O4 C26 1.244(3) . ?
O5 C27 1.281(3) . ?
O5 Zn2 1.953(2) 2_556 ?
O6 C27 1.232(4) . ?
O7 C28 1.276(3) . ?
O7 Zn2 1.9608(18) 1_455 ?
O8 C28 1.243(3) . ?
O8 Zn1 2.1245(19) 1_455 ?
O9 Zn1 2.1057(17) 2_666 ?
O9 H9A 0.8497 . ?
O10 H10" 0.8502 . ?
O10 H10' 0.8504 . ?
O11 H11" 0.8493 . ?
O11 H11' 0.8497 . ?
N1 C1 1.344(4) . ?
N1 C19 1.409(4) . ?
N2 C2 1.323(4) . ?
N2 C3 1.410(4) . ?
N3 C9 1.269(4) . ?
N3 C10 1.476(4) . ?
N4 C13 1.274(4) . ?
N4 C12 1.472(4) . ?
C1 C2 1.535(4) . ?
C3 C4 1.395(5) . ?
C3 C8 1.411(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.458(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.487(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.480(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.454(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(4) . ?
C14 C19 1.418(4) . ?
C15 C16 1.347(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(4) . ?
C18 H18 0.9300 . ?
C20 C25 1.386(4) . ?
C20 C21 1.394(4) . ?
C20 C26 1.496(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(4) . ?
C22 C27 1.501(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 C28 1.501(3) . ?
C25 H25 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Zn1 O1 C1 94.0(2) . . . . ?
O2 Zn1 O1 C1 -1.4(2) . . . . ?
O9 Zn1 O1 C1 -172.9(2) . . . . ?
O9 Zn1 O1 C1 -51.1(14) 2_666 . . . ?
O8 Zn1 O1 C1 -83.0(2) 1_655 . . . ?
Zn1 Zn1 O1 C1 -170.02(16) 2_666 . . . ?
O10 Zn1 O2 C2 -90.2(2) . . . . ?
O9 Zn1 O2 C2 57.9(5) . . . . ?
O9 Zn1 O2 C2 172.1(2) 2_666 . . . ?
O8 Zn1 O2 C2 88.4(2) 1_655 . . . ?
O1 Zn1 O2 C2 -5.4(2) . . . . ?
Zn1 Zn1 O2 C2 163.04(16) 2_666 . . . ?
O9 Zn2 O3 C26 -21.1(2) . . . . ?
O5 Zn2 O3 C26 107.4(2) 2_556 . . . ?
O7 Zn2 O3 C26 -146.5(2) 1_655 . . . ?
O3 Zn2 O9 Zn1 -97.91(10) . . . . ?
O5 Zn2 O9 Zn1 138.02(8) 2_556 . . . ?
O7 Zn2 O9 Zn1 26.31(11) 1_655 . . . ?
O3 Zn2 O9 Zn1 148.70(10) . . . 2_666 ?
O5 Zn2 O9 Zn1 24.62(13) 2_556 . . 2_666 ?
O7 Zn2 O9 Zn1 -87.08(11) 1_655 . . 2_666 ?
O10 Zn1 O9 Zn2 131.78(9) . . . . ?
O2 Zn1 O9 Zn2 -16.4(5) . . . . ?
O9 Zn1 O9 Zn2 -131.65(11) 2_666 . . . ?
O8 Zn1 O9 Zn2 -46.57(9) 1_655 . . . ?
O1 Zn1 O9 Zn2 45.56(10) . . . . ?
Zn1 Zn1 O9 Zn2 -131.65(11) 2_666 . . . ?
O10 Zn1 O9 Zn1 -96.58(8) . . . 2_666 ?
O2 Zn1 O9 Zn1 115.3(4) . . . 2_666 ?
O9 Zn1 O9 Zn1 0.0 2_666 . . 2_666 ?
O8 Zn1 O9 Zn1 85.08(7) 1_655 . . 2_666 ?
O1 Zn1 O9 Zn1 177.20(7) . . . 2_666 ?
N2 Cu1 N1 C1 9.6(2) . . . . ?
N4 Cu1 N1 C1 173.5(2) . . . . ?
N3 Cu1 N1 C1 -73.7(4) . . . . ?
N2 Cu1 N1 C19 -167.2(3) . . . . ?
N4 Cu1 N1 C19 -3.4(3) . . . . ?
N3 Cu1 N1 C19 109.5(4) . . . . ?
N4 Cu1 N2 C2 -109.8(4) . . . . ?
N1 Cu1 N2 C2 -16.0(2) . . . . ?
N3 Cu1 N2 C2 144.8(2) . . . . ?
N4 Cu1 N2 C3 73.2(5) . . . . ?
N1 Cu1 N2 C3 167.0(3) . . . . ?
N3 Cu1 N2 C3 -32.2(3) . . . . ?
N2 Cu1 N3 C9 21.1(3) . . . . ?
N4 Cu1 N3 C9 -143.3(3) . . . . ?
N1 Cu1 N3 C9 103.5(4) . . . . ?
N2 Cu1 N3 C10 -158.7(3) . . . . ?
N4 Cu1 N3 C10 36.8(3) . . . . ?
N1 Cu1 N3 C10 -76.3(4) . . . . ?
N2 Cu1 N4 C13 89.3(5) . . . . ?
N1 Cu1 N4 C13 -3.2(3) . . . . ?
N3 Cu1 N4 C13 -165.5(3) . . . . ?
N2 Cu1 N4 C12 -84.0(5) . . . . ?
N1 Cu1 N4 C12 -176.6(3) . . . . ?
N3 Cu1 N4 C12 21.2(3) . . . . ?
Zn1 O1 C1 N1 -176.8(3) . . . . ?
Zn1 O1 C1 C2 6.8(3) . . . . ?
C19 N1 C1 O1 -1.6(5) . . . . ?
Cu1 N1 C1 O1 -178.6(3) . . . . ?
C19 N1 C1 C2 174.8(3) . . . . ?
Cu1 N1 C1 C2 -2.1(3) . . . . ?
Zn1 O2 C2 N2 -167.2(3) . . . . ?
Zn1 O2 C2 C1 10.5(3) . . . . ?
C3 N2 C2 O2 13.3(5) . . . . ?
Cu1 N2 C2 O2 -163.8(3) . . . . ?
C3 N2 C2 C1 -164.4(3) . . . . ?
Cu1 N2 C2 C1 18.5(3) . . . . ?
O1 C1 C2 O2 -12.1(4) . . . . ?
N1 C1 C2 O2 170.9(3) . . . . ?
O1 C1 C2 N2 165.9(3) . . . . ?
N1 C1 C2 N2 -11.1(4) . . . . ?
C2 N2 C3 C4 32.1(5) . . . . ?
Cu1 N2 C3 C4 -151.2(3) . . . . ?
C2 N2 C3 C8 -152.9(3) . . . . ?
Cu1 N2 C3 C8 23.8(4) . . . . ?
N2 C3 C4 C5 174.4(3) . . . . ?
C8 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C6 C7 C8 C3 1.8(6) . . . . ?
C6 C7 C8 C9 -179.2(4) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
N2 C3 C8 C7 -176.0(3) . . . . ?
C4 C3 C8 C9 -179.7(3) . . . . ?
N2 C3 C8 C9 5.1(5) . . . . ?
C10 N3 C9 C8 177.7(3) . . . . ?
Cu1 N3 C9 C8 -2.1(5) . . . . ?
C7 C8 C9 N3 164.3(3) . . . . ?
C3 C8 C9 N3 -16.8(5) . . . . ?
C9 N3 C10 C11 124.6(4) . . . . ?
Cu1 N3 C10 C11 -55.6(5) . . . . ?
N3 C10 C11 C12 9.6(7) . . . . ?
C13 N4 C12 C11 119.4(4) . . . . ?
Cu1 N4 C12 C11 -66.8(4) . . . . ?
C10 C11 C12 N4 53.7(6) . . . . ?
C12 N4 C13 C14 -180.0(4) . . . . ?
Cu1 N4 C13 C14 6.9(5) . . . . ?
N4 C13 C14 C15 176.2(4) . . . . ?
N4 C13 C14 C19 -3.6(6) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
C13 C14 C15 C16 -179.2(4) . . . . ?
C14 C15 C16 C17 2.8(6) . . . . ?
C15 C16 C17 C18 -3.6(6) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 N1 -177.3(4) . . . . ?
C17 C18 C19 C14 2.5(6) . . . . ?
C1 N1 C19 C18 9.9(5) . . . . ?
Cu1 N1 C19 C18 -173.6(3) . . . . ?
C1 N1 C19 C14 -169.9(3) . . . . ?
Cu1 N1 C19 C14 6.6(4) . . . . ?
C15 C14 C19 C18 -3.3(5) . . . . ?
C13 C14 C19 C18 176.6(3) . . . . ?
C15 C14 C19 N1 176.6(3) . . . . ?
C13 C14 C19 N1 -3.6(5) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C26 C20 C21 C22 176.9(2) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C20 C21 C22 C27 -178.3(2) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C27 C22 C23 C24 178.7(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 C28 -176.1(2) . . . . ?
C21 C20 C25 C24 2.4(4) . . . . ?
C26 C20 C25 C24 -175.0(2) . . . . ?
C23 C24 C25 C20 -2.1(4) . . . . ?
C28 C24 C25 C20 173.9(2) . . . . ?
Zn2 O3 C26 O4 1.9(4) . . . . ?
Zn2 O3 C26 C20 -175.33(18) . . . . ?
C25 C20 C26 O4 11.5(4) . . . . ?
C21 C20 C26 O4 -165.9(3) . . . . ?
C25 C20 C26 O3 -171.2(2) . . . . ?
C21 C20 C26 O3 11.5(4) . . . . ?
Zn2 O5 C27 O6 -81.0(4) 2_556 . . . ?
Zn2 O5 C27 C22 99.4(3) 2_556 . . . ?
C21 C22 C27 O6 -176.8(3) . . . . ?
C23 C22 C27 O6 6.6(4) . . . . ?
C21 C22 C27 O5 2.9(4) . . . . ?
C23 C22 C27 O5 -173.7(2) . . . . ?
Zn1 O8 C28 O7 -6.6(4) 1_455 . . . ?
Zn1 O8 C28 C24 174.98(17) 1_455 . . . ?
Zn2 O7 C28 O8 -38.4(4) 1_455 . . . ?
Zn2 O7 C28 C24 140.04(18) 1_455 . . . ?
C23 C24 C28 O8 -166.1(3) . . . . ?
C25 C24 C28 O8 17.9(4) . . . . ?
C23 C24 C28 O7 15.3(4) . . . . ?
C25 C24 C28 O7 -160.6(2) . . . . ?
