#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:21:40 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177692 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/83/7118387.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_7118387
loop_
_publ_author_name
'Jiang, Xiang'
'Kou, Hui-Zhong'
_publ_section_title
;
 Solid state reconstructive phase transition from porous supramolecular
 network to porous coordination polymer.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2952
_journal_page_last               2955
_journal_paper_doi               10.1039/c5cc09808d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C29 H16 O8, 2(C12 H26 N6 Ni), 16(H2 O)'
_chemical_formula_sum            'C53 H100 N12 Ni2 O24'
_chemical_formula_weight         1406.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.257(11)
_cell_length_b                   8.475(6)
_cell_length_c                   28.615(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3412(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.447
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1352P)²+37.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2938
_refine_ls_wR_factor_ref         0.3237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3649
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc09808d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118387--7118388.cif.
;
_cod_database_code               7118387
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.6591(7) 0.6272(13) 0.5202(5) 0.041(3) Uani 1 1 d . . . A 2
H21A H 0.7060 0.5459 0.5454 0.050 Uiso 1 1 calc R U . A 2
H21B H 0.6918 0.7231 0.5243 0.050 Uiso 1 1 calc R U . A 2
C19 C 0.5601(7) 0.8597(12) 0.5756(5) 0.046(3) Uani 1 1 d . . . A 2
H19A H 0.5968 0.9551 0.5956 0.056 Uiso 1 1 calc R U . A 2
H19B H 0.4961 0.8768 0.5612 0.056 Uiso 1 1 calc R U . A 2
C25 C 0.9824(7) 0.3156(11) 0.4640(4) 0.031(2) Uani 1 1 d . . . B 2
H25A H 0.9768 0.3161 0.4955 0.037 Uiso 1 1 calc R U . B 2
H25B H 0.9354 0.3871 0.4319 0.037 Uiso 1 1 calc R U . B 2
O2 O 0.9827(5) 0.2226(7) 0.5773(3) 0.0323(15) Uani 1 1 d . . . C 2
O1 O 1.1323(5) 0.2992(8) 0.6287(3) 0.0334(16) Uani 1 1 d . . . C 2
C2 C 1.0192(5) 0.6357(9) 0.7164(3) 0.0153(16) Uani 1 1 d . . . C 2
C6 C 1.0540(6) 0.3051(11) 0.6182(4) 0.025(2) Uani 1 1 d . . . C 2
C1 C 1.0000 0.7484(13) 0.7500 0.017(2) Uani 1 2 d S T P C 2
O3 O 0.6610(5) 1.2801(8) 0.6033(3) 0.0435(18) Uani 1 1 d . . . C 2
C8 C 1.1028(5) 0.6327(10) 0.7245(4) 0.0192(17) Uani 1 1 d . . . C 2
H8A H 1.1511 0.7044 0.7506 0.023 Uiso 1 1 calc R U . C 2
C3 C 0.9501(6) 0.5240(10) 0.6790(4) 0.0210(18) Uani 1 1 d . . . C 2
H3A H 0.8950 0.5220 0.6744 0.025 Uiso 1 1 calc R U . C 2
O4 O 0.6840(5) 1.2337(9) 0.5372(3) 0.0431(18) Uani 1 1 d . . . C 2
C9 C 0.9163(5) 0.8615(9) 0.7057(3) 0.0160(17) Uani 1 1 d . . . C 2
C4 C 0.9621(6) 0.4143(10) 0.6479(4) 0.0223(19) Uani 1 1 d . . . C 2
H4A H 0.9150 0.3399 0.6228 0.027 Uiso 1 1 calc R U . C 2
C5 C 1.0446(6) 0.4162(10) 0.6547(3) 0.0194(18) Uani 1 1 d . . . C 2
C12 C 0.7778(6) 1.0940(10) 0.6291(4) 0.0241(19) Uani 1 1 d . . . C 2
C10 C 0.8715(5) 0.8683(10) 0.6445(3) 0.0171(17) Uani 1 1 d . . . C 2
H10A H 0.8862 0.7935 0.6279 0.021 Uiso 1 1 calc R U . C 2
C15 C 0.8899(6) 0.9732(10) 0.7281(4) 0.0214(18) Uani 1 1 d . . . C 2
H15A H 0.9183 0.9710 0.7690 0.026 Uiso 1 1 calc R U . C 2
C14 C 0.8226(6) 1.0874(11) 0.6912(4) 0.027(2) Uani 1 1 d . . . C 2
H14A H 0.8068 1.1608 0.7077 0.032 Uiso 1 1 calc R U . C 2
C11 C 0.8050(6) 0.9842(11) 0.6075(4) 0.0251(19) Uani 1 1 d . . . C 2
H11A H 0.7782 0.9877 0.5669 0.030 Uiso 1 1 calc R U . C 2
C13 C 0.7027(6) 1.2100(11) 0.5871(4) 0.031(2) Uani 1 1 d . . . C 2
C7 C 1.1139(6) 0.5228(10) 0.6937(3) 0.0213(19) Uani 1 1 d . . . C 2
H7A H 1.1704 0.5216 0.6997 0.026 Uiso 1 1 calc R U . C 2
Ni1 Ni 1.0000 0.0000 0.5000 0.0227(4) Uani 1 2 d S . P B 2
N4 N 0.9688(5) 0.1520(9) 0.4395(3) 0.0248(16) Uani 1 1 d . . . B 2
N5 N 0.8686(5) -0.0668(9) 0.4443(3) 0.0273(17) Uani 1 1 d . . . B 2
H5 H 0.8671 -0.1549 0.4216 0.033 Uiso 1 1 calc R U . B 2
N6 N 1.1220(6) 0.2277(9) 0.4806(3) 0.0293(18) Uani 1 1 d . . . B 2
C24 C 1.0402(6) 0.1500(11) 0.4290(4) 0.0241(19) Uani 1 1 d . . . B 2
H24A H 1.0552 0.0425 0.4261 0.029 Uiso 1 1 calc R U . B 2
H24B H 1.0157 0.2058 0.3920 0.029 Uiso 1 1 calc R U . B 2
C26 C 1.0835(7) 0.3650(11) 0.4900(5) 0.037(2) Uani 1 1 d . . . B 2
H26A H 1.0812 0.4565 0.4687 0.044 Uiso 1 1 calc R U . B 2
H26B H 1.1222 0.3899 0.5328 0.044 Uiso 1 1 calc R U . B 2
C22 C 0.8700(7) 0.1180(13) 0.3819(4) 0.036(2) Uani 1 1 d . . . B 2
H22A H 0.8720 0.0391 0.3582 0.044 Uiso 1 1 calc R U . B 2
H22B H 0.8414 0.2132 0.3578 0.044 Uiso 1 1 calc R U . B 2
C23 C 0.8129(6) 0.0580(13) 0.3998(4) 0.030(2) Uani 1 1 d . . . B 2
H23A H 0.8013 0.1427 0.4172 0.036 Uiso 1 1 calc R U . B 2
H23B H 0.7521 0.0171 0.3646 0.036 Uiso 1 1 calc R U . B 2
C27 C 1.1808(6) 0.1260(12) 0.5331(4) 0.031(2) Uani 1 1 d . . . B 2
H27A H 1.2372 0.1837 0.5654 0.037 Uiso 1 1 calc R U . B 2
H27B H 1.2011 0.0366 0.5227 0.037 Uiso 1 1 calc R U . B 2
Ni2 Ni 0.5000 0.5000 0.5000 0.0285(5) Uani 1 2 d S . P A 2
N1 N 0.4640(5) 0.5571(10) 0.5474(4) 0.0337(19) Uani 1 1 d . . . A 2
H1 H 0.4187 0.6443 0.5256 0.040 Uiso 1 1 calc R U . A 2
N2 N 0.6002(5) 0.6551(9) 0.5380(3) 0.0306(18) Uani 1 1 d . . . A 2
N3 N 0.6052(5) 0.7231(9) 0.6188(4) 0.036(2) Uani 1 1 d . . . A 2
C18 C 0.6625(6) 0.6531(12) 0.6056(4) 0.032(2) Uani 1 1 d . . . A 2
H18A H 0.6802 0.5460 0.6210 0.038 Uiso 1 1 calc R U . A 2
H18B H 0.7197 0.7143 0.6237 0.038 Uiso 1 1 calc R U . A 2
C17 C 0.5374(7) 0.6137(12) 0.6109(5) 0.040(2) Uani 1 1 d . . . A 2
H17A H 0.5056 0.6644 0.6240 0.048 Uiso 1 1 calc R U . A 2
H17B H 0.5715 0.5232 0.6369 0.048 Uiso 1 1 calc R U . A 2
C16 C 0.4092(8) 0.4252(14) 0.5455(5) 0.045(3) Uani 1 1 d . . . A 2
H16A H 0.3746 0.4598 0.5589 0.054 Uiso 1 1 calc R U . A 2
H16B H 0.4511 0.3394 0.5713 0.054 Uiso 1 1 calc R U . A 2
C20 C 0.5580(6) 0.8181(11) 0.5231(4) 0.038(3) Uani 1 1 d . . . A 2
H20A H 0.4934 0.8183 0.4850 0.046 Uiso 1 1 calc R U . A 2
H20B H 0.5956 0.8922 0.5204 0.046 Uiso 1 1 calc R U . A 2
O1W O 0.2115(5) 0.7378(9) 0.5005(3) 0.0447(18) Uani 1 1 d . . . D 2
O4W O 0.6187(7) 0.1873(12) 0.6750(5) 0.080(3) Uani 1 1 d . . . E 2
O5W O 0.6944(7) 0.8668(14) 0.7340(5) 0.107(4) Uani 1 1 d . . . F 2
O3W O 0.4314(8) 0.0912(17) 0.6199(6) 0.112(4) Uani 1 1 d . . . G 2
O2WA O 0.3182(9) 0.3635(17) 0.7216(6) 0.044(4) Uani 0.5 1 d . . P H 2
O6W O 0.3791(13) 0.787(2) 0.6178(9) 0.175(8) Uani 1 1 d . . . I 2
O7W O 0.6297(12) 0.3063(18) 0.2832(7) 0.193(9) Uani 1 1 d . . . J 2
O8W O 0.3972(13) 0.283(3) 0.6785(11) 0.225(11) Uani 1 1 d . . . K 2
O2WB O 0.2963(18) 0.164(4) 0.7244(11) 0.121(10) Uani 0.5 1 d . . P H 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'
Ni Ni 0.3393 1.1124 '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'
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
N2 C21 C16 105.7(8) . 3_666
N2 C21 H21A 110.6 . .
C16 C21 H21A 110.6 3_666 .
N2 C21 H21B 110.6 . .
C16 C21 H21B 110.6 3_666 .
H21A C21 H21B 108.7 . .
N3 C19 C20 106.8(8) . .
N3 C19 H19A 110.4 . .
C20 C19 H19A 110.4 . .
N3 C19 H19B 110.4 . .
C20 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
N4 C25 C26 105.5(7) . .
N4 C25 H25A 110.6 . .
C26 C25 H25A 110.6 . .
N4 C25 H25B 110.6 . .
C26 C25 H25B 110.6 . .
H25A C25 H25B 108.8 . .
C3 C2 C8 118.6(7) . .
C3 C2 C1 116.6(6) . .
C8 C2 C1 124.6(7) . .
O1 C6 O2 122.6(8) . .
O1 C6 C5 118.4(8) . .
O2 C6 C5 119.0(7) . .
C9 C1 C9 103.4(9) 2_756 .
C9 C1 C2 113.2(4) 2_756 .
C9 C1 C2 111.8(4) . .
C9 C1 C2 111.8(4) 2_756 2_756
C9 C1 C2 113.2(4) . 2_756
C2 C1 C2 103.7(9) . 2_756
C2 C8 C7 119.8(8) . .
C2 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C2 C3 C4 120.9(8) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C10 C9 C15 117.1(7) . .
C10 C9 C1 122.8(7) . .
C15 C9 C1 119.8(6) . .
C5 C4 C3 119.9(8) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C7 C5 C4 118.6(7) . .
C7 C5 C6 122.0(8) . .
C4 C5 C6 119.4(8) . .
C11 C12 C14 117.2(8) . .
C11 C12 C13 119.8(8) . .
C14 C12 C13 123.0(8) . .
C9 C10 C11 121.5(8) . .
C9 C10 H10A 119.3 . .
C11 C10 H10A 119.3 . .
C14 C15 C9 121.8(8) . .
C14 C15 H15A 119.1 . .
C9 C15 H15A 119.1 . .
C15 C14 C12 120.7(8) . .
C15 C14 H14A 119.6 . .
C12 C14 H14A 119.6 . .
C12 C11 C10 121.7(8) . .
C12 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
O4 C13 O3 123.5(9) . .
O4 C13 C12 118.1(9) . .
O3 C13 C12 118.4(9) . .
C5 C7 C8 122.0(7) . .
C5 C7 H7A 119.0 . .
C8 C7 H7A 119.0 . .
N4 Ni1 N4 180.0 . 3_756
N4 Ni1 N5 92.6(3) . 3_756
N4 Ni1 N5 87.4(3) 3_756 3_756
N4 Ni1 N5 87.4(3) . .
N4 Ni1 N5 92.6(3) 3_756 .
N5 Ni1 N5 180.0 3_756 .
C25 N4 C22 114.5(7) . .
C25 N4 C24 101.3(7) . .
C22 N4 C24 111.3(6) . .
C25 N4 Ni1 109.4(5) . .
C22 N4 Ni1 108.5(6) . .
C24 N4 Ni1 111.8(5) . .
C23 N5 C27 110.2(7) . 3_756
C23 N5 Ni1 108.4(6) . .
C27 N5 Ni1 121.1(6) 3_756 .
C23 N5 H5 105.3 . .
C27 N5 H5 105.3 3_756 .
Ni1 N5 H5 105.3 . .
C24 N6 C27 113.2(7) . .
C24 N6 C26 104.3(7) . .
C27 N6 C26 114.1(7) . .
N6 C24 N4 104.8(6) . .
N6 C24 H24A 110.8 . .
N4 C24 H24A 110.8 . .
N6 C24 H24B 110.8 . .
N4 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
N6 C26 C25 105.1(8) . .
N6 C26 H26A 110.7 . .
C25 C26 H26A 110.7 . .
N6 C26 H26B 110.7 . .
C25 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
N4 C22 C23 107.3(7) . .
N4 C22 H22A 110.3 . .
C23 C22 H22A 110.3 . .
N4 C22 H22B 110.3 . .
C23 C22 H22B 110.3 . .
H22A C22 H22B 108.5 . .
N5 C23 C22 107.0(7) . .
N5 C23 H23A 110.3 . .
C22 C23 H23A 110.3 . .
N5 C23 H23B 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
N6 C27 N5 113.3(7) . 3_756
N6 C27 H27A 108.9 . .
N5 C27 H27A 108.9 3_756 .
N6 C27 H27B 108.9 . .
N5 C27 H27B 108.9 3_756 .
H27A C27 H27B 107.7 . .
N1 Ni2 N1 180.0 3_666 .
N1 Ni2 N2 93.4(3) 3_666 3_666
N1 Ni2 N2 86.6(3) . 3_666
N1 Ni2 N2 86.6(3) 3_666 .
N1 Ni2 N2 93.4(3) . .
N2 Ni2 N2 180.0 3_666 .
C16 N1 C17 110.5(8) . .
C16 N1 Ni2 108.3(7) . .
C17 N1 Ni2 119.9(6) . .
C16 N1 H1 105.7 . .
C17 N1 H1 105.7 . .
Ni2 N1 H1 105.7 . .
C21 N2 C18 109.0(7) . .
C21 N2 C20 113.8(8) . .
C18 N2 C20 101.9(7) . .
C21 N2 Ni2 109.6(6) . .
C18 N2 Ni2 112.8(6) . .
C20 N2 Ni2 109.6(5) . .
C18 N3 C17 112.7(8) . .
C18 N3 C19 102.2(8) . .
C17 N3 C19 113.6(8) . .
N3 C18 N2 104.7(7) . .
N3 C18 H18A 110.8 . .
N2 C18 H18A 110.8 . .
N3 C18 H18B 110.8 . .
N2 C18 H18B 110.8 . .
H18A C18 H18B 108.9 . .
N3 C17 N1 114.3(8) . .
N3 C17 H17A 108.7 . .
N1 C17 H17A 108.7 . .
N3 C17 H17B 108.7 . .
N1 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N1 C16 C21 105.6(8) . 3_666
N1 C16 H16A 110.6 . .
C21 C16 H16A 110.6 3_666 .
N1 C16 H16B 110.6 . .
C21 C16 H16B 110.6 3_666 .
H16A C16 H16B 108.7 . .
N2 C20 C19 104.3(8) . .
N2 C20 H20A 110.9 . .
C19 C20 H20A 110.9 . .
N2 C20 H20B 110.9 . .
C19 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C21 N2 1.472(13) .
C21 C16 1.516(15) 3_666
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C19 N3 1.499(13) .
C19 C20 1.521(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C25 N4 1.501(12) .
C25 C26 1.544(14) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
O2 C6 1.269(11) .
O1 C6 1.261(10) .
C2 C3 1.383(11) .
C2 C8 1.389(11) .
C2 C1 1.546(10) .
C6 C5 1.495(12) .
C1 C9 1.547(10) 2_756
C1 C9 1.547(10) .
C1 C2 1.546(10) 2_756
O3 C13 1.265(12) .
C8 C7 1.385(11) .
C8 H8A 0.9300 .
C3 C4 1.396(12) .
C3 H3A 0.9300 .
O4 C13 1.255(11) .
C9 C10 1.383(11) .
C9 C15 1.389(11) .
C4 C5 1.392(12) .
C4 H4A 0.9300 .
C5 C7 1.365(12) .
C12 C11 1.375(13) .
C12 C14 1.406(12) .
C12 C13 1.480(12) .
C10 C11 1.386(12) .
C10 H10A 0.9300 .
C15 C14 1.381(12) .
C15 H15A 0.9300 .
C14 H14A 0.9300 .
C11 H11A 0.9300 .
C7 H7A 0.9300 .
Ni1 N4 1.930(7) .
Ni1 N4 1.930(7) 3_756
Ni1 N5 1.935(8) 3_756
Ni1 N5 1.935(8) .
N4 C22 1.504(12) .
N4 C24 1.513(10) .
N5 C23 1.458(12) .
N5 C27 1.492(11) 3_756
N5 H5 0.9800 .
N6 C24 1.427(12) .
N6 C27 1.447(11) .
N6 C26 1.470(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C22 C23 1.513(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C27 N5 1.492(11) 3_756
C27 H27A 0.9700 .
C27 H27B 0.9700 .
Ni2 N1 1.908(8) 3_666
Ni2 N1 1.908(8) .
Ni2 N2 1.929(7) 3_666
Ni2 N2 1.929(7) .
N1 C16 1.478(13) .
N1 C17 1.492(13) .
N1 H1 0.9800 .
N2 C18 1.495(12) .
N2 C20 1.505(12) .
N3 C18 1.444(12) .
N3 C17 1.445(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C16 C21 1.516(15) 3_666
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O2WA O2WB 1.75(4) .
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_4
C3 C2 C1 C9 175.9(7) . 2_756
C8 C2 C1 C9 0.5(10) . 2_756
C3 C2 C1 C9 -67.8(9) . .
C8 C2 C1 C9 116.8(8) . .
C3 C2 C1 C2 54.5(6) . 2_756
C8 C2 C1 C2 -120.8(8) . 2_756
C3 C2 C8 C7 2.3(11) . .
C1 C2 C8 C7 177.6(7) . .
C8 C2 C3 C4 -2.6(12) . .
C1 C2 C3 C4 -178.3(7) . .
C9 C1 C9 C10 116.4(8) 2_756 .
C2 C1 C9 C10 -5.7(10) . .
C2 C1 C9 C10 -122.5(7) 2_756 .
C9 C1 C9 C15 -56.7(6) 2_756 .
C2 C1 C9 C15 -178.9(7) . .
C2 C1 C9 C15 64.4(10) 2_756 .
C2 C3 C4 C5 0.2(12) . .
C3 C4 C5 C7 2.5(12) . .
C3 C4 C5 C6 -176.0(8) . .
O1 C6 C5 C7 7.5(12) . .
O2 C6 C5 C7 -171.4(8) . .
O1 C6 C5 C4 -174.0(8) . .
O2 C6 C5 C4 7.1(12) . .
C15 C9 C10 C11 1.7(11) . .
C1 C9 C10 C11 -171.6(7) . .
C10 C9 C15 C14 -0.6(12) . .
C1 C9 C15 C14 172.9(7) . .
C9 C15 C14 C12 0.3(13) . .
C11 C12 C14 C15 -1.0(12) . .
C13 C12 C14 C15 177.6(8) . .
C14 C12 C11 C10 2.1(12) . .
C13 C12 C11 C10 -176.6(8) . .
C9 C10 C11 C12 -2.5(13) . .
C11 C12 C13 O4 -19.0(13) . .
C14 C12 C13 O4 162.4(9) . .
C11 C12 C13 O3 161.1(9) . .
C14 C12 C13 O3 -17.4(13) . .
C4 C5 C7 C8 -2.8(12) . .
C6 C5 C7 C8 175.7(8) . .
C2 C8 C7 C5 0.4(12) . .
C26 C25 N4 C22 -142.9(7) . .
C26 C25 N4 C24 -23.1(8) . .
C26 C25 N4 Ni1 95.1(7) . .
C27 N6 C24 N4 81.2(8) . .
C26 N6 C24 N4 -43.3(8) . .
C25 N4 C24 N6 41.3(8) . .
C22 N4 C24 N6 163.4(7) . .
Ni1 N4 C24 N6 -75.1(7) . .
C24 N6 C26 C25 27.4(8) . .
C27 N6 C26 C25 -96.6(9) . .
N4 C25 C26 N6 -1.5(9) . .
C25 N4 C22 C23 -88.3(9) . .
C24 N4 C22 C23 157.6(7) . .
Ni1 N4 C22 C23 34.2(8) . .
C27 N5 C23 C22 176.8(8) 3_756 .
Ni1 N5 C23 C22 42.1(9) . .
N4 C22 C23 N5 -50.0(10) . .
C24 N6 C27 N5 -62.8(10) . 3_756
C26 N6 C27 N5 56.3(11) . 3_756
C16 C21 N2 C18 160.9(8) 3_666 .
C16 C21 N2 C20 -86.1(9) 3_666 .
C16 C21 N2 Ni2 37.0(9) 3_666 .
C20 C19 N3 C18 25.1(9) . .
C20 C19 N3 C17 -96.7(10) . .
C17 N3 C18 N2 79.5(9) . .
C19 N3 C18 N2 -42.8(9) . .
C21 N2 C18 N3 164.7(7) . .
C20 N2 C18 N3 44.1(9) . .
Ni2 N2 C18 N3 -73.4(8) . .
C18 N3 C17 N1 -63.8(11) . .
C19 N3 C17 N1 51.9(12) . .
C16 N1 C17 N3 169.6(9) . .
Ni2 N1 C17 N3 42.7(11) . .
C17 N1 C16 C21 -177.2(8) . 3_666
Ni2 N1 C16 C21 -44.1(9) . 3_666
C21 N2 C20 C19 -143.8(8) . .
C18 N2 C20 C19 -26.6(9) . .
Ni2 N2 C20 C19 93.1(7) . .
N3 C19 C20 N2 1.6(10) . .
