#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015424.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_7015424
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 N4 Ni O11 Zn2'
_chemical_formula_weight         781.96
_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                100.4750(10)
_cell_angle_beta                 107.9830(10)
_cell_angle_gamma                109.2310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1145(5)
_cell_length_b                   12.3815(6)
_cell_length_c                   13.7981(6)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.29
_cell_volume                     1472.50(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7648
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.6296
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0298
_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)+(0.0392P)²+1.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                4155
_reflns_number_total             5166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01584a.txt
_cod_data_source_block           091022c
_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        1472.49(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015424
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
Ni1 Ni 0.33230(5) 0.76344(4) 0.54465(3) 0.03446(12) Uani 1 1 d . . .
Zn1 Zn 0.08150(4) 0.54954(3) 0.12315(3) 0.02634(10) Uani 1 1 d . . .
Zn2 Zn 0.21615(4) 0.74730(3) 0.00559(3) 0.02781(11) Uani 1 1 d . . .
O1 O 0.2927(3) 0.6841(2) 0.24516(17) 0.0364(6) Uani 1 1 d . . .
O2 O 0.0343(3) 0.5509(2) 0.26031(17) 0.0367(6) Uani 1 1 d . . .
O3 O 0.4352(2) 0.8341(2) 0.0600(2) 0.0380(6) Uani 1 1 d . . .
O4 O 0.4550(3) 0.6611(2) 0.0143(2) 0.0479(7) Uani 1 1 d . . .
O5 O 0.9803(3) 0.6758(2) 0.1166(2) 0.0357(6) Uani 1 1 d . . .
O6 O 1.1485(2) 0.83388(19) 0.09968(18) 0.0318(5) Uani 1 1 d . . .
O7 O 1.0930(3) 1.2179(2) 0.1647(3) 0.0562(8) Uani 1 1 d . . .
O8 O 0.8604(3) 1.2140(2) 0.12596(19) 0.0369(6) Uani 1 1 d . . .
O9 O 0.1302(2) 0.57729(17) -0.00923(16) 0.0222(4) Uani 1 1 d . . .
H9A H 0.1982 0.5541 -0.0160 0.033 Uiso 1 1 d R . .
O10 O 0.1836(3) 0.4314(2) 0.1405(2) 0.0482(7) Uani 1 1 d . . .
H10' H 0.1398 0.3647 0.1495 0.072 Uiso 1 1 d R . .
H10" H 0.2758 0.4493 0.1484 0.072 Uiso 1 1 d R . .
O11 O 0.4667(4) 0.4916(3) 0.1251(3) 0.0731(9) Uani 1 1 d . . .
H11' H 0.4238 0.4233 0.0724 0.110 Uiso 1 1 d R . .
H11" H 0.4374 0.5463 0.1062 0.110 Uiso 1 1 d R . .
N1 N 0.3982(3) 0.7798(2) 0.4304(2) 0.0328(6) Uani 1 1 d . . .
N2 N 0.1368(3) 0.6693(3) 0.4378(2) 0.0358(7) Uani 1 1 d . . .
N3 N 0.2718(4) 0.7051(3) 0.6483(2) 0.0433(8) Uani 1 1 d . . .
N4 N 0.5101(3) 0.8875(3) 0.6520(2) 0.0392(7) Uani 1 1 d . . .
C1 C 0.2897(4) 0.7024(3) 0.3358(3) 0.0316(7) Uani 1 1 d . . .
C2 C 0.1395(4) 0.6314(3) 0.3427(3) 0.0314(7) Uani 1 1 d . . .
C3 C -0.0002(4) 0.6457(3) 0.4529(3) 0.0379(8) Uani 1 1 d . . .
C4 C -0.1343(5) 0.6303(4) 0.3727(3) 0.0501(10) Uani 1 1 d . . .
H4 H -0.1375 0.6286 0.3043 0.060 Uiso 1 1 calc R . .
C5 C -0.2631(5) 0.6174(4) 0.3934(4) 0.0630(12) Uani 1 1 d . . .
H5 H -0.3514 0.6089 0.3392 0.076 Uiso 1 1 calc R . .
C6 C -0.2618(6) 0.6169(5) 0.4935(4) 0.0750(15) Uani 1 1 d . . .
H6 H -0.3491 0.6080 0.5066 0.090 Uiso 1 1 calc R . .
C7 C -0.1319(5) 0.6298(4) 0.5738(4) 0.0620(12) Uani 1 1 d . . .
H7 H -0.1322 0.6274 0.6407 0.074 Uiso 1 1 calc R . .
C8 C 0.0014(5) 0.6465(3) 0.5557(3) 0.0459(9) Uani 1 1 d . . .
C9 C 0.1356(5) 0.6599(3) 0.6427(3) 0.0478(10) Uani 1 1 d . . .
H9 H 0.1216 0.6334 0.6992 0.057 Uiso 1 1 calc R . .
C10 C 0.3950(5) 0.7023(4) 0.7375(3) 0.0604(12) Uani 1 1 d . . .
H10A H 0.4501 0.6636 0.7087 0.072 Uiso 1 1 calc R . .
H10B H 0.3511 0.6548 0.7773 0.072 Uiso 1 1 calc R . .
C11 C 0.5050(5) 0.8279(4) 0.8126(3) 0.0647(13) Uani 1 1 d . . .
H11A H 0.4779 0.8451 0.8735 0.078 Uiso 1 1 calc R . .
H11B H 0.6072 0.8309 0.8397 0.078 Uiso 1 1 calc R . .
C12 C 0.5046(5) 0.9234(4) 0.7588(3) 0.0540(11) Uani 1 1 d . . .
H12A H 0.4132 0.9370 0.7503 0.065 Uiso 1 1 calc R . .
H12B H 0.5921 0.9984 0.8038 0.065 Uiso 1 1 calc R . .
C13 C 0.6227(4) 0.9555(3) 0.6375(3) 0.0424(9) Uani 1 1 d . . .
H13 H 0.6964 1.0212 0.6964 0.051 Uiso 1 1 calc R . .
C14 C 0.6490(4) 0.9422(3) 0.5400(3) 0.0369(8) Uani 1 1 d . . .
C15 C 0.7910(4) 1.0233(4) 0.5481(3) 0.0480(10) Uani 1 1 d . . .
H15 H 0.8590 1.0808 0.6141 0.058 Uiso 1 1 calc R . .
C16 C 0.8319(4) 1.0204(4) 0.4637(3) 0.0512(10) Uani 1 1 d . . .
H16 H 0.9256 1.0755 0.4708 0.061 Uiso 1 1 calc R . .
C17 C 0.7312(5) 0.9336(4) 0.3667(3) 0.0565(11) Uani 1 1 d . . .
H17 H 0.7590 0.9289 0.3084 0.068 Uiso 1 1 calc R . .
C18 C 0.5907(4) 0.8539(4) 0.3542(3) 0.0502(10) Uani 1 1 d . . .
H18 H 0.5253 0.7971 0.2872 0.060 Uiso 1 1 calc R . .
C19 C 0.5435(4) 0.8559(3) 0.4390(3) 0.0332(8) Uani 1 1 d . . .
C20 C 0.6792(3) 0.8436(3) 0.0839(2) 0.0254(7) Uani 1 1 d . . .
C21 C 0.7753(3) 0.7845(3) 0.0921(2) 0.0251(7) Uani 1 1 d . . .
H21 H 0.7373 0.7024 0.0835 0.030 Uiso 1 1 calc R . .
C22 C 0.9283(3) 0.8477(3) 0.1133(2) 0.0239(6) Uani 1 1 d . . .
C23 C 0.9856(3) 0.9707(3) 0.1291(2) 0.0258(7) Uani 1 1 d . . .
H23 H 1.0877 1.0129 0.1425 0.031 Uiso 1 1 calc R . .
C24 C 0.8908(3) 1.0313(3) 0.1248(2) 0.0254(7) Uani 1 1 d . . .
C25 C 0.7381(3) 0.9673(3) 0.1008(2) 0.0268(7) Uani 1 1 d . . .
H25 H 0.6740 1.0073 0.0960 0.032 Uiso 1 1 calc R . .
C26 C 0.5115(4) 0.7727(3) 0.0509(3) 0.0296(7) Uani 1 1 d . . .
C27 C 1.0254(3) 0.7793(3) 0.1103(2) 0.0252(7) Uani 1 1 d . . .
C28 C 0.9549(4) 1.1644(3) 0.1399(3) 0.0324(8) 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'
Ni Ni 0.3393 1.1124 '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
N4 Ni1 N2 165.86(13) . . ?
N4 Ni1 N3 91.21(13) . . ?
N2 Ni1 N3 90.92(13) . . ?
N4 Ni1 N1 95.22(12) . . ?
N2 Ni1 N1 86.49(11) . . ?
N3 Ni1 N1 163.72(13) . . ?
O10 Zn1 O9 96.41(9) . 2_565 ?
O10 Zn1 O2 94.85(10) . . ?
O9 Zn1 O2 98.60(8) 2_565 . ?
O10 Zn1 O9 93.56(9) . . ?
O9 Zn1 O9 84.97(8) 2_565 . ?
O2 Zn1 O9 170.43(9) . . ?
O10 Zn1 O5 176.12(10) . 1_455 ?
O9 Zn1 O5 85.91(8) 2_565 1_455 ?
O2 Zn1 O5 81.71(9) . 1_455 ?
O9 Zn1 O5 89.73(8) . 1_455 ?
O10 Zn1 O1 85.89(10) . . ?
O9 Zn1 O1 176.71(8) 2_565 . ?
O2 Zn1 O1 78.84(9) . . ?
O9 Zn1 O1 97.25(8) . . ?
O5 Zn1 O1 91.66(9) 1_455 . ?
O10 Zn1 Zn1 96.76(8) . 2_565 ?
O9 Zn1 Zn1 42.60(5) 2_565 2_565 ?
O2 Zn1 Zn1 140.46(6) . 2_565 ?
O9 Zn1 Zn1 42.37(5) . 2_565 ?
O5 Zn1 Zn1 87.05(7) 1_455 2_565 ?
O1 Zn1 Zn1 139.57(6) . 2_565 ?
O3 Zn2 O9 119.22(9) . . ?
O3 Zn2 O8 104.22(10) . 2_675 ?
O9 Zn2 O8 114.62(9) . 2_675 ?
O3 Zn2 O6 106.25(10) . 1_455 ?
O9 Zn2 O6 109.29(9) . 1_455 ?
O8 Zn2 O6 101.52(9) 2_675 1_455 ?
C1 O1 Zn1 112.5(2) . . ?
C2 O2 Zn1 112.8(2) . . ?
C26 O3 Zn2 117.1(2) . . ?
C27 O5 Zn1 132.1(2) . 1_655 ?
C27 O6 Zn2 120.5(2) . 1_655 ?
C28 O8 Zn2 122.0(2) . 2_675 ?
Zn2 O9 Zn1 125.41(10) . 2_565 ?
Zn2 O9 Zn1 111.47(9) . . ?
Zn1 O9 Zn1 95.03(8) 2_565 . ?
Zn2 O9 H9A 103.7 . . ?
Zn1 O9 H9A 108.4 2_565 . ?
Zn1 O9 H9A 112.9 . . ?
Zn1 O10 H10' 121.3 . . ?
Zn1 O10 H10" 123.0 . . ?
H10' O10 H10" 115.1 . . ?
H11' O11 H11" 112.3 . . ?
C1 N1 C19 121.5(3) . . ?
C1 N1 Ni1 111.2(2) . . ?
C19 N1 Ni1 127.2(2) . . ?
C2 N2 C3 122.5(3) . . ?
C2 N2 Ni1 112.3(2) . . ?
C3 N2 Ni1 125.1(2) . . ?
C9 N3 C10 118.6(3) . . ?
C9 N3 Ni1 126.3(3) . . ?
C10 N3 Ni1 114.8(3) . . ?
C13 N4 C12 117.3(3) . . ?
C13 N4 Ni1 125.8(2) . . ?
C12 N4 Ni1 115.8(2) . . ?
O1 C1 N1 129.6(3) . . ?
O1 C1 C2 116.8(3) . . ?
N1 C1 C2 113.5(3) . . ?
O2 C2 N2 128.0(3) . . ?
O2 C2 C1 118.6(3) . . ?
N2 C2 C1 113.3(3) . . ?
C4 C3 N2 122.5(3) . . ?
C4 C3 C8 118.6(4) . . ?
N2 C3 C8 118.8(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.6(4) . . ?
C7 C8 C9 118.5(4) . . ?
C3 C8 C9 121.8(4) . . ?
N3 C9 C8 125.2(3) . . ?
N3 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
N3 C10 C11 111.6(4) . . ?
N3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.6(3) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C11 111.3(4) . . ?
N4 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 127.3(3) . . ?
N4 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C13 116.1(3) . . ?
C19 C14 C13 124.9(3) . . ?
C16 C15 C14 122.5(4) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 N1 124.5(3) . . ?
C18 C19 C14 116.9(3) . . ?
N1 C19 C14 118.6(3) . . ?
C21 C20 C25 119.6(3) . . ?
C21 C20 C26 119.7(3) . . ?
C25 C20 C26 120.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C27 121.2(3) . . ?
C21 C22 C27 118.9(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C28 121.0(3) . . ?
C23 C24 C28 119.2(3) . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
O4 C26 O3 124.0(3) . . ?
O4 C26 C20 120.2(3) . . ?
O3 C26 C20 115.8(3) . . ?
O5 C27 O6 125.6(3) . . ?
O5 C27 C22 118.7(3) . . ?
O6 C27 C22 115.7(3) . . ?
O7 C28 O8 124.7(3) . . ?
O7 C28 C24 118.4(3) . . ?
O8 C28 C24 116.9(3) . . ?
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
Ni1 N4 1.869(3) . ?
Ni1 N2 1.871(3) . ?
Ni1 N3 1.888(3) . ?
Ni1 N1 1.910(3) . ?
Zn1 O10 2.058(2) . ?
Zn1 O9 2.0811(19) 2_565 ?
Zn1 O2 2.088(2) . ?
Zn1 O9 2.090(2) . ?
Zn1 O5 2.133(2) 1_455 ?
Zn1 O1 2.142(2) . ?
Zn1 Zn1 3.0764(7) 2_565 ?
Zn2 O3 1.933(2) . ?
Zn2 O9 1.9382(19) . ?
Zn2 O8 1.954(2) 2_675 ?
Zn2 O6 1.957(2) 1_455 ?
O1 C1 1.241(4) . ?
O2 C2 1.249(4) . ?
O3 C26 1.266(4) . ?
O4 C26 1.240(4) . ?
O5 C27 1.239(4) . ?
O5 Zn1 2.133(2) 1_655 ?
O6 C27 1.274(4) . ?
O6 Zn2 1.957(2) 1_655 ?
O7 C28 1.233(4) . ?
O8 C28 1.282(4) . ?
O8 Zn2 1.954(2) 2_675 ?
O9 Zn1 2.0811(19) 2_565 ?
O9 H9A 0.8502 . ?
O10 H10' 0.8501 . ?
O10 H10" 0.8504 . ?
O11 H11' 0.8789 . ?
O11 H11" 0.8740 . ?
N1 C1 1.340(4) . ?
N1 C19 1.414(4) . ?
N2 C2 1.323(4) . ?
N2 C3 1.408(4) . ?
N3 C9 1.276(5) . ?
N3 C10 1.472(5) . ?
N4 C13 1.272(5) . ?
N4 C12 1.484(4) . ?
C1 C2 1.526(5) . ?
C3 C4 1.387(5) . ?
C3 C8 1.412(5) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.444(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.515(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.440(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.412(5) . ?
C14 C19 1.419(5) . ?
C15 C16 1.349(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9300 . ?
C20 C21 1.388(4) . ?
C20 C25 1.392(4) . ?
C20 C26 1.501(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 C27 1.498(4) . ?
C23 C24 1.393(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 C28 1.506(4) . ?
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 -97.3(2) . . . . ?
O9 Zn1 O1 C1 37.3(16) 2_565 . . . ?
O2 Zn1 O1 C1 -1.5(2) . . . . ?
O9 Zn1 O1 C1 169.6(2) . . . . ?
O5 Zn1 O1 C1 79.7(2) 1_455 . . . ?
Zn1 Zn1 O1 C1 167.08(18) 2_565 . . . ?
O10 Zn1 O2 C2 90.3(2) . . . . ?
O9 Zn1 O2 C2 -172.4(2) 2_565 . . . ?
O9 Zn1 O2 C2 -61.2(6) . . . . ?
O5 Zn1 O2 C2 -87.9(2) 1_455 . . . ?
O1 Zn1 O2 C2 5.5(2) . . . . ?
Zn1 Zn1 O2 C2 -162.93(19) 2_565 . . . ?
O9 Zn2 O3 C26 22.7(3) . . . . ?
O8 Zn2 O3 C26 -106.6(2) 2_675 . . . ?
O6 Zn2 O3 C26 146.6(2) 1_455 . . . ?
O3 Zn2 O9 Zn1 -149.94(12) . . . 2_565 ?
O8 Zn2 O9 Zn1 -25.47(15) 2_675 . . 2_565 ?
O6 Zn2 O9 Zn1 87.68(13) 1_455 . . 2_565 ?
O3 Zn2 O9 Zn1 96.77(12) . . . . ?
O8 Zn2 O9 Zn1 -138.76(10) 2_675 . . . ?
O6 Zn2 O9 Zn1 -25.60(12) 1_455 . . . ?
O10 Zn1 O9 Zn2 -132.59(11) . . . . ?
O9 Zn1 O9 Zn2 131.27(13) 2_565 . . . ?
O2 Zn1 O9 Zn2 18.9(5) . . . . ?
O5 Zn1 O9 Zn2 45.35(10) 1_455 . . . ?
O1 Zn1 O9 Zn2 -46.28(11) . . . . ?
Zn1 Zn1 O9 Zn2 131.27(13) 2_565 . . . ?
O10 Zn1 O9 Zn1 96.13(9) . . . 2_565 ?
O9 Zn1 O9 Zn1 0.0 2_565 . . 2_565 ?
O2 Zn1 O9 Zn1 -112.3(5) . . . 2_565 ?
O5 Zn1 O9 Zn1 -85.92(8) 1_455 . . 2_565 ?
O1 Zn1 O9 Zn1 -177.56(9) . . . 2_565 ?
N4 Ni1 N1 C1 -178.0(2) . . . . ?
N2 Ni1 N1 C1 -12.1(2) . . . . ?
N3 Ni1 N1 C1 69.1(5) . . . . ?
N4 Ni1 N1 C19 5.8(3) . . . . ?
N2 Ni1 N1 C19 171.8(3) . . . . ?
N3 Ni1 N1 C19 -107.0(5) . . . . ?
N4 Ni1 N2 C2 114.3(5) . . . . ?
N3 Ni1 N2 C2 -147.0(2) . . . . ?
N1 Ni1 N2 C2 16.9(2) . . . . ?
N4 Ni1 N2 C3 -62.0(6) . . . . ?
N3 Ni1 N2 C3 36.6(3) . . . . ?
N1 Ni1 N2 C3 -159.5(3) . . . . ?
N4 Ni1 N3 C9 143.7(3) . . . . ?
N2 Ni1 N3 C9 -22.3(3) . . . . ?
N1 Ni1 N3 C9 -102.9(5) . . . . ?
N4 Ni1 N3 C10 -42.7(3) . . . . ?
N2 Ni1 N3 C10 151.3(3) . . . . ?
N1 Ni1 N3 C10 70.7(5) . . . . ?
N2 Ni1 N4 C13 -93.0(6) . . . . ?
N3 Ni1 N4 C13 168.4(3) . . . . ?
N1 Ni1 N4 C13 3.3(3) . . . . ?
N2 Ni1 N4 C12 74.5(6) . . . . ?
N3 Ni1 N4 C12 -24.1(3) . . . . ?
N1 Ni1 N4 C12 170.9(3) . . . . ?
Zn1 O1 C1 N1 -179.2(3) . . . . ?
Zn1 O1 C1 C2 -2.0(4) . . . . ?
C19 N1 C1 O1 -0.9(6) . . . . ?
Ni1 N1 C1 O1 -177.3(3) . . . . ?
C19 N1 C1 C2 -178.1(3) . . . . ?
Ni1 N1 C1 C2 5.5(3) . . . . ?
Zn1 O2 C2 N2 168.2(3) . . . . ?
Zn1 O2 C2 C1 -8.3(4) . . . . ?
C3 N2 C2 O2 -17.7(5) . . . . ?
Ni1 N2 C2 O2 165.8(3) . . . . ?
C3 N2 C2 C1 159.0(3) . . . . ?
Ni1 N2 C2 C1 -17.5(3) . . . . ?
O1 C1 C2 O2 7.3(5) . . . . ?
N1 C1 C2 O2 -175.1(3) . . . . ?
O1 C1 C2 N2 -169.7(3) . . . . ?
N1 C1 C2 N2 7.9(4) . . . . ?
C2 N2 C3 C4 -28.6(5) . . . . ?
Ni1 N2 C3 C4 147.4(3) . . . . ?
C2 N2 C3 C8 156.2(3) . . . . ?
Ni1 N2 C3 C8 -27.8(5) . . . . ?
N2 C3 C4 C5 -174.5(4) . . . . ?
C8 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 C3 -2.3(7) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C4 C3 C8 C7 1.1(6) . . . . ?
N2 C3 C8 C7 176.5(3) . . . . ?
C4 C3 C8 C9 178.8(4) . . . . ?
N2 C3 C8 C9 -5.7(5) . . . . ?
C10 N3 C9 C8 -174.4(4) . . . . ?
Ni1 N3 C9 C8 -1.0(6) . . . . ?
C7 C8 C9 N3 -161.2(4) . . . . ?
C3 C8 C9 N3 21.0(6) . . . . ?
C9 N3 C10 C11 -113.9(4) . . . . ?
Ni1 N3 C10 C11 72.0(4) . . . . ?
N3 C10 C11 C12 -23.9(6) . . . . ?
C13 N4 C12 C11 -120.1(4) . . . . ?
Ni1 N4 C12 C11 71.3(4) . . . . ?
C10 C11 C12 N4 -45.7(5) . . . . ?
C12 N4 C13 C14 -177.0(4) . . . . ?
Ni1 N4 C13 C14 -9.6(6) . . . . ?
N4 C13 C14 C15 -173.7(4) . . . . ?
N4 C13 C14 C19 6.8(6) . . . . ?
C19 C14 C15 C16 -1.3(6) . . . . ?
C13 C14 C15 C16 179.2(4) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 N1 177.3(4) . . . . ?
C17 C18 C19 C14 -1.6(6) . . . . ?
C1 N1 C19 C18 -3.6(5) . . . . ?
Ni1 N1 C19 C18 172.2(3) . . . . ?
C1 N1 C19 C14 175.2(3) . . . . ?
Ni1 N1 C19 C14 -9.0(5) . . . . ?
C15 C14 C19 C18 2.6(5) . . . . ?
C13 C14 C19 C18 -178.0(4) . . . . ?
C15 C14 C19 N1 -176.4(3) . . . . ?
C13 C14 C19 N1 3.1(5) . . . . ?
C25 C20 C21 C22 -2.4(5) . . . . ?
C26 C20 C21 C22 174.3(3) . . . . ?
C20 C21 C22 C23 1.7(5) . . . . ?
C20 C21 C22 C27 -173.6(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C27 C22 C23 C24 176.0(3) . . . . ?
C22 C23 C24 C25 -2.5(5) . . . . ?
C22 C23 C24 C28 -178.7(3) . . . . ?
C23 C24 C25 C20 1.8(5) . . . . ?
C28 C24 C25 C20 178.0(3) . . . . ?
C21 C20 C25 C24 0.6(5) . . . . ?
C26 C20 C25 C24 -176.1(3) . . . . ?
Zn2 O3 C26 O4 -3.6(5) . . . . ?
Zn2 O3 C26 C20 174.2(2) . . . . ?
C21 C20 C26 O4 -11.9(5) . . . . ?
C25 C20 C26 O4 164.8(3) . . . . ?
C21 C20 C26 O3 170.3(3) . . . . ?
C25 C20 C26 O3 -13.1(4) . . . . ?
Zn1 O5 C27 O6 4.5(5) 1_655 . . . ?
Zn1 O5 C27 C22 -176.7(2) 1_655 . . . ?
Zn2 O6 C27 O5 39.7(4) 1_655 . . . ?
Zn2 O6 C27 C22 -139.1(2) 1_655 . . . ?
C23 C22 C27 O5 166.5(3) . . . . ?
C21 C22 C27 O5 -18.2(4) . . . . ?
C23 C22 C27 O6 -14.6(4) . . . . ?
C21 C22 C27 O6 160.7(3) . . . . ?
Zn2 O8 C28 O7 78.2(4) 2_675 . . . ?
Zn2 O8 C28 C24 -102.0(3) 2_675 . . . ?
C25 C24 C28 O7 177.6(3) . . . . ?
C23 C24 C28 O7 -6.2(5) . . . . ?
C25 C24 C28 O8 -2.1(5) . . . . ?
C23 C24 C28 O8 174.0(3) . . . . ?
