#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211985.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_7211985
loop_
_publ_author_name
'Wang, Hailong'
'Zhang, Daopeng'
'Sun, Daofeng'
'Chen, Yuting'
'Wang, Kang'
'Ni, Zhong-Hai'
'Tian, Laijin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Diverse Ni(ii) MOFs constructed from asymmetric semi-rigid V-shaped
 multicarboxylate ligands: structures and magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1096
_journal_paper_doi               10.1039/b917659d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C70 H60 N8 Ni3 O21'
_chemical_formula_weight         1525.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.907(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0025(14)
_cell_length_b                   36.907(3)
_cell_length_c                   11.2149(10)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.33
_cell_volume                     7011.7(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0464
_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)+(0.0743P)²+3.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4613
_reflns_number_total             6156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917659d.txt
_cod_data_source_block           709626
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C70 H60 N8 Ni3 O21 '
_cod_database_code               7211985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 1.2844(2) 0.46054(10) 0.1309(3) 0.0343(8) Uani 1 1 d . . .
C2 C 1.33053(19) 0.43096(8) 0.3784(3) 0.0273(7) Uani 1 1 d . . .
C3 C 1.2782(2) 0.42091(10) 0.1582(3) 0.0343(8) Uani 1 1 d . . .
C4 C 1.2521(2) 0.39703(11) 0.0665(3) 0.0473(10) Uani 1 1 d . . .
H4 H 1.2384 0.4059 -0.0101 0.057 Uiso 1 1 calc R . .
C5 C 1.2463(3) 0.36061(11) 0.0884(4) 0.0563(12) Uani 1 1 d . . .
H5 H 1.2298 0.3449 0.0263 0.068 Uiso 1 1 calc R . .
C6 C 1.2647(3) 0.34727(11) 0.2011(4) 0.0551(11) Uani 1 1 d . . .
H6 H 1.2607 0.3226 0.2158 0.066 Uiso 1 1 calc R . .
C7 C 1.2894(2) 0.37083(9) 0.2936(3) 0.0377(8) Uani 1 1 d . . .
C8 C 1.29827(18) 0.40772(9) 0.2745(3) 0.0300(7) Uani 1 1 d . . .
C9 C 1.2565(2) 0.33710(10) 0.4626(3) 0.0420(9) Uani 1 1 d . . .
C10 C 1.2828(2) 0.30771(10) 0.5263(3) 0.0459(9) Uani 1 1 d . . .
H10 H 1.3358 0.3012 0.5296 0.055 Uiso 1 1 calc R . .
C11 C 1.2296(2) 0.28710(10) 0.5873(3) 0.0462(9) Uani 1 1 d . . .
H11 H 1.2475 0.2670 0.6316 0.055 Uiso 1 1 calc R . .
C12 C 1.1512(2) 0.29651(10) 0.5819(3) 0.0443(9) Uani 1 1 d . . .
C13 C 1.1267(3) 0.32718(13) 0.5185(4) 0.0637(13) Uani 1 1 d . . .
H13 H 1.0739 0.3340 0.5147 0.076 Uiso 1 1 calc R . .
C14 C 1.1797(3) 0.34806(13) 0.4604(4) 0.0666(13) Uani 1 1 d . . .
H14 H 1.1631 0.3692 0.4206 0.080 Uiso 1 1 calc R . .
C15 C 1.0935(2) 0.27433(10) 0.6436(3) 0.0428(9) Uani 1 1 d . . .
C16 C 1.0192(2) 0.17049(11) 0.6138(3) 0.0460(10) Uani 1 1 d . . .
H16 H 1.0626 0.1672 0.6689 0.055 Uiso 1 1 calc R . .
C17 C 0.9997(2) 0.14302(10) 0.5335(3) 0.0465(10) Uani 1 1 d . . .
H17 H 1.0285 0.1216 0.5364 0.056 Uiso 1 1 calc R . .
C18 C 0.9366(2) 0.14778(9) 0.4487(3) 0.0367(8) Uani 1 1 d . . .
C19 C 0.8967(2) 0.18073(10) 0.4488(3) 0.0484(10) Uani 1 1 d . . .
H19 H 0.8550 0.1853 0.3917 0.058 Uiso 1 1 calc R . .
C20 C 0.9192(2) 0.20646(10) 0.5334(3) 0.0465(10) Uani 1 1 d . . .
H20 H 0.8914 0.2282 0.5325 0.056 Uiso 1 1 calc R . .
C21 C 0.8896(2) 0.05647(10) 0.3122(3) 0.0384(8) Uani 1 1 d . . .
H21 H 0.8947 0.0322 0.3343 0.046 Uiso 1 1 calc R . .
C22 C 0.9185(2) 0.08217(10) 0.3922(3) 0.0414(9) Uani 1 1 d . . .
H22 H 0.9431 0.0753 0.4661 0.050 Uiso 1 1 calc R . .
C23 C 0.9108(2) 0.11875(10) 0.3621(3) 0.0371(8) Uani 1 1 d . . .
C24 C 0.8758(3) 0.12664(10) 0.2498(3) 0.0543(11) Uani 1 1 d . . .
H24 H 0.8704 0.1506 0.2249 0.065 Uiso 1 1 calc R . .
C25 C 0.8490(3) 0.09912(10) 0.1746(3) 0.0511(10) Uani 1 1 d . . .
H25 H 0.8258 0.1053 0.0992 0.061 Uiso 1 1 calc R . .
C26 C 0.6795(2) 0.03227(12) 0.2641(3) 0.0493(11) Uani 1 1 d . . .
H26 H 0.7229 0.0282 0.3187 0.059 Uiso 1 1 calc R . .
C27 C 0.6067(2) 0.03438(13) 0.3062(3) 0.0582(12) Uani 1 1 d . . .
H27 H 0.6016 0.0314 0.3875 0.070 Uiso 1 1 calc R . .
C28 C 0.5405(2) 0.04095(15) 0.2290(3) 0.0646(14) Uani 1 1 d . . .
C29 C 0.5535(2) 0.04651(18) 0.1090(4) 0.087(2) Uani 1 1 d . . .
H29 H 0.5115 0.0519 0.0533 0.104 Uiso 1 1 calc R . .
C30 C 0.6288(2) 0.04390(16) 0.0740(4) 0.0736(16) Uani 1 1 d . . .
H30 H 0.6362 0.0480 -0.0061 0.088 Uiso 1 1 calc R . .
C31 C 1.0489(7) 0.4163(5) 0.1852(13) 0.119(5) Uani 0.386(12) 1 d PD A 1
H31 H 1.0831 0.4290 0.1400 0.143 Uiso 0.386(12) 1 calc PR A 1
C32 C 1.0509(8) 0.3787(5) 0.1826(13) 0.157(7) Uani 0.386(12) 1 d PD A 1
H32 H 1.0857 0.3667 0.1365 0.188 Uiso 0.386(12) 1 calc PR A 1
C33 C 1.0000 0.3591(5) 0.2500 0.095(5) Uani 0.386(12) 2 d SPD . 1
C34 C 1.0000 0.3187(5) 0.2500 0.117(7) Uani 0.386(12) 2 d SPD . 1
C35 C 1.0681(4) 0.2986(6) 0.2293(18) 0.172(6) Uani 0.386(12) 1 d PDU A 1
H35 H 1.1146 0.3105 0.2151 0.206 Uiso 0.386(12) 1 calc PR A 1
C36 C 1.0652(4) 0.2612(6) 0.2302(17) 0.201(7) Uani 0.386(12) 1 d PDU A 1
H36 H 1.1108 0.2485 0.2163 0.242 Uiso 0.386(12) 1 calc PR A 1
N4 N 1.0000 0.4354(6) 0.2500 0.172(7) Uani 0.386(12) 2 d SPD . 1
N5 N 1.0000 0.2420(6) 0.2500 0.259(10) Uani 0.386(12) 2 d SPDU . 1
C31' C 1.0623(4) 0.4374(4) 0.2173(11) 0.119(5) Uani 0.614(12) 1 d PD A 2
H31' H 1.1055 0.4503 0.1946 0.143 Uiso 0.614(12) 1 calc PR A 2
C32' C 1.0651(4) 0.3995(4) 0.2159(11) 0.157(7) Uani 0.614(12) 1 d PD A 2
H32' H 1.1093 0.3875 0.1926 0.188 Uiso 0.614(12) 1 calc PR A 2
C33' C 1.0000 0.3800(4) 0.2500 0.095(5) Uani 0.614(12) 2 d SPD . 2
C34' C 1.0000 0.3393(4) 0.2500 0.117(7) Uani 0.614(12) 2 d SPD . 2
C35' C 1.0506(6) 0.3192(4) 0.1817(10) 0.172(6) Uani 0.614(12) 1 d PD A 2
H35' H 1.0852 0.3311 0.1350 0.206 Uiso 0.614(12) 1 calc PR A 2
C36' C 1.0487(6) 0.2815(4) 0.1843(9) 0.201(7) Uani 0.614(12) 1 d PD A 2
H36' H 1.0826 0.2688 0.1385 0.242 Uiso 0.614(12) 1 calc PR A 2
N4' N 1.0000 0.4557(4) 0.2500 0.172(7) Uani 0.614(12) 2 d SPD . 2
N5' N 1.0000 0.2621(5) 0.2500 0.259(10) Uani 0.614(12) 2 d SPD . 2
N1 N 0.97927(17) 0.20162(8) 0.6169(3) 0.0376(7) Uani 1 1 d . . .
N2 N 0.85422(15) 0.06421(8) 0.2034(2) 0.0321(6) Uani 1 1 d . . .
N3 N 0.69199(16) 0.03578(9) 0.1482(3) 0.0431(8) Uani 1 1 d . . .
O1 O 1.31608(14) 0.48133(6) 0.21052(19) 0.0343(5) Uani 1 1 d . . .
O2 O 1.25801(15) 0.47261(7) 0.0304(2) 0.0422(6) Uani 1 1 d . . .
O3 O 1.40388(12) 0.43420(6) 0.3948(2) 0.0338(5) Uani 1 1 d . . .
O4 O 1.28017(12) 0.44344(6) 0.44478(18) 0.0307(5) Uani 1 1 d . . .
O5 O 1.31182(15) 0.35769(7) 0.4083(2) 0.0465(7) Uani 1 1 d . . .
O6 O 1.02021(16) 0.28007(7) 0.6235(2) 0.0515(7) Uani 1 1 d . . .
O7 O 1.11727(15) 0.24984(7) 0.7171(2) 0.0430(6) Uani 1 1 d . . .
O8 O 0.91230(13) 0.00829(7) 0.0386(2) 0.0377(6) Uani 1 1 d D . .
H8B H 0.9444 0.0038 0.0986 0.056 Uiso 1 1 d RD . .
H8A H 0.9254 0.0276 0.0044 0.056 Uiso 1 1 d RD . .
Ni1 Ni 1.0000 0.239267(16) 0.7500 0.03307(18) Uani 1 2 d S . .
Ni2 Ni 0.80290(2) 0.024739(11) 0.09149(3) 0.02775(15) Uani 1 1 d . . .
O9 O 1.0000 -0.02129(10) 0.2500 0.0445(9) Uani 1 2 d SD . .
H9A H 1.0106 -0.0013 0.2171 0.067 Uiso 0.50 1 d PRD . .
H9B H 1.0280 -0.0381 0.2245 0.067 Uiso 0.50 1 d PRD . .
O10 O 0.7382(4) 0.2329(2) 0.3939(5) 0.253(5) Uani 1 1 d . . .
O11 O 1.0837(11) 0.3378(6) -0.1203(18) 0.69(2) 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'
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
O2 C1 O1 121.1(3) . .
O2 C1 C3 120.2(3) . .
O1 C1 C3 118.7(3) . .
O2 C1 Ni2 62.27(18) . 3
O1 C1 Ni2 58.88(17) . 3
C3 C1 Ni2 176.4(3) . 3
O3 C2 O4 126.4(3) . .
O3 C2 C8 117.3(3) . .
O4 C2 C8 116.1(3) . .
C4 C3 C8 120.1(3) . .
C4 C3 C1 119.2(3) . .
C8 C3 C1 120.8(3) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 120.3(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 119.7(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 121.9(3) . .
C8 C7 O5 117.2(3) . .
C6 C7 O5 120.8(3) . .
C7 C8 C3 117.5(3) . .
C7 C8 C2 118.4(3) . .
C3 C8 C2 124.1(3) . .
C10 C9 C14 121.2(3) . .
C10 C9 O5 117.7(3) . .
C14 C9 O5 120.8(3) . .
C9 C10 C11 119.6(4) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 118.6(3) . .
C11 C12 C15 121.0(3) . .
C13 C12 C15 120.4(4) . .
C12 C13 C14 121.1(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C9 C14 C13 119.0(4) . .
C9 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
O6 C15 O7 119.4(3) . .
O6 C15 C12 120.2(3) . .
O7 C15 C12 120.5(4) . .
O6 C15 Ni1 60.18(19) . .
O7 C15 Ni1 59.20(18) . .
C12 C15 Ni1 178.2(3) . .
N1 C16 C17 123.8(3) . .
N1 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C16 C17 C18 119.0(3) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C17 C18 C19 117.3(3) . .
C17 C18 C23 121.7(3) . .
C19 C18 C23 120.9(3) . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N1 C20 C19 122.8(3) . .
N1 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
N2 C21 C22 123.8(3) . .
N2 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C21 C22 C23 119.4(3) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 116.8(3) . .
C24 C23 C18 121.7(3) . .
C22 C23 C18 121.5(3) . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
N2 C25 C24 123.8(3) . .
N2 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
N3 C26 C27 123.6(3) . .
N3 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C26 C27 C28 120.5(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 116.3(3) . .
C27 C28 C28 121.7(4) . 2_655
C29 C28 C28 122.0(4) . 2_655
C30 C29 C28 119.5(4) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N3 C30 C29 123.9(4) . .
N3 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
N4 C31 C32 123.4(6) . .
N4 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C31 C32 C33 119.3(6) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C32 117.6(9) 2_755 .
C32 C33 C34 121.2(4) 2_755 .
C32 C33 C34 121.2(4) . .
C35 C34 C35 116.6(9) 2_755 .
C35 C34 C33 121.7(4) 2_755 .
C35 C34 C33 121.7(4) . .
C36 C35 C34 119.6(6) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
N5 C36 C35 123.7(6) . .
N5 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
C31 N4 C31 117.1(9) 2_755 .
C36 N5 C36 116.8(10) . 2_755
N4' C31' C32' 122.6(5) . .
N4' C31' H31' 118.7 . .
C32' C31' H31' 118.7 . .
C33' C32' C31' 118.8(5) . .
C33' C32' H32' 120.6 . .
C31' C32' H32' 120.6 . .
C32' C33' C32' 118.1(8) . 2_755
C32' C33' C34' 120.9(4) . .
C32' C33' C34' 120.9(4) 2_755 .
C35' C34' C35' 116.5(8) 2_755 .
C35' C34' C33' 121.7(4) 2_755 .
C35' C34' C33' 121.7(4) . .
C36' C35' C34' 119.8(5) . .
C36' C35' H35' 120.1 . .
C34' C35' H35' 120.1 . .
N5' C36' C35' 123.7(6) . .
N5' C36' H36' 118.2 . .
C35' C36' H36' 118.2 . .
C31' N4' C31' 119.1(8) 2_755 .
C36' N5' C36' 116.4(9) . 2_755
C16 N1 C20 117.1(3) . .
C16 N1 Ni1 123.1(2) . .
C20 N1 Ni1 119.6(2) . .
C25 N2 C21 116.2(3) . .
C25 N2 Ni2 121.3(2) . .
C21 N2 Ni2 122.3(2) . .
C30 N3 C26 116.1(3) . .
C30 N3 Ni2 123.7(2) . .
C26 N3 Ni2 120.0(2) . .
C1 O1 Ni2 89.9(2) . 3
C1 O2 Ni2 86.7(2) . 3
C2 O4 Ni2 126.5(2) . 8_556
C9 O5 C7 116.9(3) . .
C15 O6 Ni1 88.6(2) . .
C15 O7 Ni1 89.5(2) . .
Ni2 O8 H8B 111.2 . .
Ni2 O8 H8A 99.2 . .
H8B O8 H8A 110.4 . .
N1 Ni1 N1 94.53(16) . 2_756
N1 Ni1 O7 96.02(11) . .
N1 Ni1 O7 98.50(11) 2_756 .
N1 Ni1 O7 98.50(11) . 2_756
N1 Ni1 O7 96.02(11) 2_756 2_756
O7 Ni1 O7 158.54(14) . 2_756
N1 Ni1 O6 91.26(11) . .
N1 Ni1 O6 160.64(11) 2_756 .
O7 Ni1 O6 62.48(10) . .
O7 Ni1 O6 101.37(10) 2_756 .
N1 Ni1 O6 160.64(11) . 2_756
N1 Ni1 O6 91.26(11) 2_756 2_756
O7 Ni1 O6 101.37(10) . 2_756
O7 Ni1 O6 62.48(10) 2_756 2_756
O6 Ni1 O6 89.31(15) . 2_756
N1 Ni1 C15 129.63(13) . 2_756
N1 Ni1 C15 94.72(12) 2_756 2_756
O7 Ni1 C15 131.09(12) . 2_756
O7 Ni1 C15 31.26(11) 2_756 2_756
O6 Ni1 C15 95.75(11) . 2_756
O6 Ni1 C15 31.23(11) 2_756 2_756
N1 Ni1 C15 94.72(12) . .
N1 Ni1 C15 129.63(13) 2_756 .
O7 Ni1 C15 31.26(11) . .
O7 Ni1 C15 131.09(12) 2_756 .
O6 Ni1 C15 31.23(11) . .
O6 Ni1 C15 95.75(11) 2_756 .
C15 Ni1 C15 115.91(18) 2_756 .
O4 Ni2 N2 97.22(10) 8_455 .
O4 Ni2 N3 91.13(10) 8_455 .
N2 Ni2 N3 91.30(11) . .
O4 Ni2 O1 164.85(9) 8_455 3_445
N2 Ni2 O1 97.82(10) . 3_445
N3 Ni2 O1 90.31(11) . 3_445
O4 Ni2 O8 92.90(9) 8_455 .
N2 Ni2 O8 92.14(10) . .
N3 Ni2 O8 174.33(11) . .
O1 Ni2 O8 84.77(9) 3_445 .
O4 Ni2 O2 102.74(9) 8_455 3_445
N2 Ni2 O2 160.04(10) . 3_445
N3 Ni2 O2 88.08(12) . 3_445
O1 Ni2 O2 62.24(9) 3_445 3_445
O8 Ni2 O2 87.15(10) . 3_445
O4 Ni2 C1 133.67(10) 8_455 3_445
N2 Ni2 C1 129.05(11) . 3_445
N3 Ni2 C1 90.03(12) . 3_445
O1 Ni2 C1 31.24(10) 3_445 3_445
O8 Ni2 C1 84.30(10) . 3_445
O2 Ni2 C1 31.03(10) 3_445 3_445
H9A O9 H9B 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.258(4) .
C1 O1 1.263(4) .
C1 C3 1.500(5) .
C1 Ni2 2.436(4) 3
C2 O3 1.251(4) .
C2 O4 1.269(4) .
C2 C8 1.511(4) .
C3 C4 1.398(5) .
C3 C8 1.407(5) .
C4 C5 1.372(6) .
C4 H4 0.9300 .
C5 C6 1.367(6) .
C5 H5 0.9300 .
C6 C7 1.391(5) .
C6 H6 0.9300 .
C7 C8 1.388(5) .
C7 O5 1.397(4) .
C9 C10 1.353(5) .
C9 C14 1.366(6) .
C9 O5 1.389(4) .
C10 C11 1.404(5) .
C10 H10 0.9300 .
C11 C12 1.373(5) .
C11 H11 0.9300 .
C12 C13 1.382(5) .
C12 C15 1.493(5) .
C13 C14 1.390(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O6 1.265(4) .
C15 O7 1.266(4) .
C15 Ni1 2.439(4) .
C16 N1 1.336(5) .
C16 C17 1.377(5) .
C16 H16 0.9300 .
C17 C18 1.383(5) .
C17 H17 0.9300 .
C18 C19 1.392(5) .
C18 C23 1.487(5) .
C19 C20 1.373(5) .
C19 H19 0.9300 .
C20 N1 1.338(5) .
C20 H20 0.9300 .
C21 N2 1.344(4) .
C21 C22 1.368(5) .
C21 H21 0.9300 .
C22 C23 1.395(5) .
C22 H22 0.9300 .
C23 C24 1.377(5) .
C24 C25 1.373(5) .
C24 H24 0.9300 .
C25 N2 1.329(5) .
C25 H25 0.9300 .
C26 N3 1.340(4) .
C26 C27 1.365(5) .
C26 H26 0.9300 .
C27 C28 1.382(5) .
C27 H27 0.9300 .
C28 C29 1.397(6) .
C28 C28 1.494(7) 2_655
C29 C30 1.374(6) .
C29 H29 0.9300 .
C30 N3 1.336(5) .
C30 H30 0.9300 .
C31 N4 1.348(7) .
C31 C32 1.387(9) .
C31 H31 0.9300 .
C32 C33 1.400(7) .
C32 H32 0.9300 .
C33 C32 1.400(7) 2_755
C33 C34 1.491(10) .
C34 C35 1.410(7) 2_755
C34 C35 1.410(7) .
C35 C36 1.383(9) .
C35 H35 0.9300 .
C36 N5 1.349(7) .
C36 H36 0.9300 .
N4 C31 1.348(7) 2_755
N5 C36 1.349(7) 2_755
C31' N4' 1.333(6) .
C31' C32' 1.402(8) .
C31' H31' 0.9300 .
C32' C33' 1.400(6) .
C32' H32' 0.9300 .
C33' C32' 1.400(6) 2_755
C33' C34' 1.501(9) .
C34' C35' 1.411(6) 2_755
C34' C35' 1.411(6) .
C35' C36' 1.393(8) .
C35' H35' 0.9300 .
C36' N5' 1.358(7) .
C36' H36' 0.9300 .
N4' C31' 1.333(6) 2_755
N5' C36' 1.358(7) 2_755
N1 Ni1 2.047(3) .
N2 Ni2 2.067(3) .
N3 Ni2 2.081(3) .
O1 Ni2 2.085(2) 3
O2 Ni2 2.160(2) 3
O4 Ni2 2.032(2) 8_556
O6 Ni1 2.117(3) .
O7 Ni1 2.095(2) .
O8 Ni2 2.090(2) .
O8 H8B 0.8457 .
O8 H8A 0.8474 .
Ni1 N1 2.047(3) 2_756
Ni1 O7 2.095(2) 2_756
Ni1 O6 2.117(3) 2_756
Ni1 C15 2.439(4) 2_756
Ni2 O4 2.032(2) 8_455
Ni2 O1 2.085(2) 3_445
Ni2 O2 2.160(2) 3_445
Ni2 C1 2.436(4) 3_445
O9 H9A 0.8505 .
O9 H9B 0.8470 .
