#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:30:57 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003395.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_4003395
loop_
_publ_author_name
'Shao, Zhichao'
'Huang, Chao'
'Dang, Jian'
'Wu, Qiong'
'Liu, Yeye'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Modulation of Magnetic Behavior and Hg2+ Removal by Solvent-Assisted
 Linker Exchange Based on a Water-Stable 3D MOF
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7979
_journal_paper_doi               10.1021/acs.chemmater.8b03621
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C19 H27 N5 Ni1.5 O13.5'
_chemical_formula_weight         629.52
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 124.309(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.290(9)
_cell_length_b                   10.010(2)
_cell_length_c                   22.716(6)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.64
_cell_volume                     5689(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50892
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0512
_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)+(0.1152P)²+17.2332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                5555
_reflns_number_total             6557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03621_si_006.cif
_cod_data_source_block           mo_180309d_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C19 H27 N5 Ni1.50 O13.50'
_cod_database_code               4003395
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
Ni1 Ni 0.2500 0.7500 0.5000 0.01551(15) Uani 1 2 d S
Ni2 Ni 0.309334(16) 1.15002(3) 0.406323(19) 0.01919(14) Uani 1 1 d .
O1 O 0.27116(9) 0.8736(2) 0.44659(11) 0.0220(5) Uani 1 1 d .
O2 O 0.29069(9) 0.5877(2) 0.49279(11) 0.0233(5) Uani 1 1 d .
N3 N 0.67786(10) 0.8048(3) 0.90474(13) 0.0222(5) Uani 1 1 d .
O4 O 0.31536(10) 0.3575(2) 0.42080(13) 0.0287(5) Uani 1 1 d .
O5 O 0.24349(9) 0.2687(2) 0.32854(12) 0.0252(5) Uani 1 1 d .
O6 O 0.28112(10) 0.9665(2) 0.36587(12) 0.0257(5) Uani 1 1 d .
O7 O 0.27612(11) 1.1388(2) 0.46550(14) 0.0328(6) Uani 1 1 d .
H7A H 0.2970 1.1756 0.5058 0.049 Uiso 1 1 d R
H7B H 0.2748 1.0575 0.4753 0.049 Uiso 1 1 d R
O8 O 0.35743(10) 0.6320(3) 0.48146(14) 0.0362(6) Uani 1 1 d .
N1 N 0.15647(11) 0.6555(3) 0.15390(13) 0.0240(6) Uani 1 1 d .
H1A H 0.1385 0.7328 0.1444 0.029 Uiso 1 1 calc R
H1B H 0.1326 0.5886 0.1389 0.029 Uiso 1 1 calc R
N2 N 0.38168(11) 1.0980(3) 0.49827(14) 0.0274(6) Uani 1 1 d .
C1 C 0.31039(12) 0.6120(3) 0.45679(15) 0.0198(6) Uani 1 1 d .
C2 C 0.27002(12) 0.6206(3) 0.37662(15) 0.0166(5) Uani 1 1 d .
C3 C 0.25010(12) 0.5073(3) 0.33311(14) 0.0174(5) Uani 1 1 d .
C4 C 0.27029(13) 0.3709(3) 0.36269(15) 0.0206(6) Uani 1 1 d .
C5 C 0.21169(12) 0.5189(3) 0.26023(15) 0.0198(6) Uani 1 1 d .
H5 H 0.1982 0.4426 0.2321 0.024 Uiso 1 1 calc R
C6 C 0.19342(12) 0.6442(3) 0.22923(15) 0.0194(6) Uani 1 1 d .
C7 C 0.21299(13) 0.7571(3) 0.27143(16) 0.0208(6) Uani 1 1 d .
H7 H 0.2012 0.8410 0.2508 0.025 Uiso 1 1 calc R
C8 C 0.25038(12) 0.7458(3) 0.34496(15) 0.0178(6) Uani 1 1 d .
C9 C 0.26885(12) 0.8704(3) 0.38926(15) 0.0178(5) Uani 1 1 d .
C10 C 0.39590(15) 0.9708(4) 0.5188(2) 0.0379(9) Uani 1 1 d .
H10 H 0.3735 0.9030 0.4887 0.045 Uiso 1 1 calc R
C11 C 0.44231(16) 0.9364(4) 0.5828(2) 0.0425(9) Uani 1 1 d .
H11 H 0.4510 0.8473 0.5958 0.051 Uiso 1 1 calc R
C12 C 0.47534(15) 1.0368(4) 0.62671(19) 0.0399(9) Uani 1 1 d .
C13 C 0.46109(18) 1.1664(5) 0.6065(2) 0.0513(12) Uani 1 1 d .
H13 H 0.4830 1.2354 0.6360 0.062 Uiso 1 1 calc R
C14 C 0.41412(16) 1.1946(4) 0.5423(2) 0.0420(9) Uani 1 1 d .
H14 H 0.4046 1.2834 0.5291 0.050 Uiso 1 1 calc R
N15 N 0.52463(15) 1.0134(4) 0.69424(19) 0.0547(10) Uani 1 1 d .
N16 N 0.53465(15) 0.8993(4) 0.71012(19) 0.0552(10) Uani 1 1 d .
C17 C 0.58449(15) 0.8746(4) 0.77788(19) 0.0378(9) Uani 1 1 d .
C18 C 0.59577(18) 0.7425(4) 0.7978(2) 0.0461(11) Uani 1 1 d .
H18 H 0.5723 0.6754 0.7687 0.055 Uiso 1 1 calc R
C19 C 0.64247(15) 0.7120(4) 0.86169(18) 0.0355(8) Uani 1 1 d .
H19 H 0.6498 0.6229 0.8756 0.043 Uiso 1 1 calc R
C20 C 0.66642(13) 0.9327(3) 0.88354(17) 0.0273(7) Uani 1 1 d .
H20 H 0.6910 0.9980 0.9127 0.033 Uiso 1 1 calc R
C21 C 0.62036(15) 0.9723(4) 0.82105(19) 0.0351(8) Uani 1 1 d .
H21 H 0.6136 1.0620 0.8083 0.042 Uiso 1 1 calc R
O9 O 0.17415(11) 0.1548(3) 0.43019(12) 0.0528(8) Uani 1 1 d G
H9A H 0.1784 0.0769 0.4475 0.079 Uiso 1 1 d G
H9B H 0.1493 0.1533 0.3860 0.079 Uiso 1 1 d G
O11 O 1.0001(5) 0.0250(8) 0.2503(10) 0.103(2) Uani 1 2 d SGU
O12 O 0.14089(11) 0.1856(3) 0.21587(12) 0.137(3) Uani 1 1 d GU
H12A H 0.1667 0.2196 0.2544 0.206 Uiso 1 1 d G
H12B H 0.1499 0.1045 0.2176 0.206 Uiso 1 1 d G
O10 O 0.09181(9) 0.1614(3) 0.28589(13) 0.130(2) Uani 1 1 d GU
H10A H 0.0969 0.2165 0.2618 0.195 Uiso 1 1 d G
H10B H 0.0621 0.1847 0.2784 0.195 Uiso 1 1 d G
O14 O 0.45538(11) 0.5492(4) 0.6044(2) 0.138(3) Uani 1 1 d GU
H14A H 0.4403 0.6107 0.5733 0.207 Uiso 1 1 d G
H14B H 0.4297 0.5061 0.6005 0.207 Uiso 1 1 d G
O13 O 0.11747(16) -0.0371(4) 0.12228(17) 0.155(3) Uani 1 1 d GU
H13A H 0.1031 0.0359 0.1008 0.233 Uiso 1 1 d G
H13B H 0.0920 -0.0817 0.1182 0.233 Uiso 1 1 d G
O15 O 0.08427(12) 0.4152(4) 0.11595(13) 0.150(3) Uani 1 1 d GU
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
O1 Ni1 O1 180.0 7_566 .
O1 Ni1 O2 91.58(8) 7_566 7_566
O1 Ni1 O2 88.42(8) . 7_566
O1 Ni1 O2 88.42(8) 7_566 .
O1 Ni1 O2 91.58(8) . .
O2 Ni1 O2 180.000(1) 7_566 .
O1 Ni1 N3 87.82(10) 7_566 8_465
O1 Ni1 N3 92.18(10) . 8_465
O2 Ni1 N3 88.11(10) 7_566 8_465
O2 Ni1 N3 91.89(10) . 8_465
O1 Ni1 N3 92.19(10) 7_566 2_656
O1 Ni1 N3 87.81(10) . 2_656
O2 Ni1 N3 91.89(10) 7_566 2_656
O2 Ni1 N3 88.11(10) . 2_656
N3 Ni1 N3 180.000(1) 8_465 2_656
O6 Ni2 N2 99.60(11) . .
O6 Ni2 O7 90.58(10) . .
N2 Ni2 O7 87.54(11) . .
O6 Ni2 O4 162.20(10) . 1_565
N2 Ni2 O4 98.16(11) . 1_565
O7 Ni2 O4 89.04(10) . 1_565
O6 Ni2 O5 99.90(9) . 1_565
N2 Ni2 O5 160.35(10) . 1_565
O7 Ni2 O5 89.91(10) . 1_565
O4 Ni2 O5 62.30(9) 1_565 1_565
O6 Ni2 N1 88.01(10) . 4
N2 Ni2 N1 91.89(11) . 4
O7 Ni2 N1 178.37(10) . 4
O4 Ni2 N1 92.55(10) 1_565 4
O5 Ni2 N1 91.14(10) 1_565 4
O6 Ni2 C4 131.07(10) . 1_565
N2 Ni2 C4 129.32(11) . 1_565
O7 Ni2 C4 90.65(10) . 1_565
O4 Ni2 C4 31.16(10) 1_565 1_565
O5 Ni2 C4 31.19(9) 1_565 1_565
N1 Ni2 C4 90.90(10) 4 1_565
C9 O1 Ni1 137.09(19) . .
C1 O2 Ni1 114.11(18) . .
C19 N3 C20 117.5(3) . .
C19 N3 Ni1 120.7(2) . 2_656
C20 N3 Ni1 121.7(2) . 2_656
C4 O4 Ni2 89.67(18) . 1_545
C4 O5 Ni2 88.01(18) . 1_545
C9 O6 Ni2 131.09(19) . .
Ni2 O7 H7A 109.5 . .
Ni2 O7 H7B 109.3 . .
H7A O7 H7B 104.5 . .
C6 N1 Ni2 115.6(2) . 4_545
C6 N1 H1A 108.4 . .
Ni2 N1 H1A 108.4 4_545 .
C6 N1 H1B 108.4 . .
Ni2 N1 H1B 108.4 4_545 .
H1A N1 H1B 107.5 . .
C14 N2 C10 118.0(3) . .
C14 N2 Ni2 119.1(2) . .
C10 N2 Ni2 122.7(2) . .
O8 C1 O2 125.7(3) . .
O8 C1 C2 119.0(3) . .
O2 C1 C2 115.3(3) . .
C3 C2 C8 118.3(3) . .
C3 C2 C1 122.4(2) . .
C8 C2 C1 119.2(2) . .
C5 C3 C2 120.8(3) . .
C5 C3 C4 117.9(2) . .
C2 C3 C4 121.3(2) . .
O4 C4 O5 119.8(3) . .
O4 C4 C3 119.7(3) . .
O5 C4 C3 120.4(3) . .
O4 C4 Ni2 59.17(15) . 1_545
O5 C4 Ni2 60.80(15) . 1_545
C3 C4 Ni2 173.9(2) . 1_545
C6 C5 C3 120.3(3) . .
C6 C5 H5 119.8 . .
C3 C5 H5 119.8 . .
C7 C6 C5 119.6(3) . .
C7 C6 N1 120.5(3) . .
C5 C6 N1 119.9(3) . .
C6 C7 C8 120.3(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C2 120.7(2) . .
C7 C8 C9 118.6(2) . .
C2 C8 C9 120.7(3) . .
O6 C9 O1 124.1(3) . .
O6 C9 C8 116.2(3) . .
O1 C9 C8 119.7(2) . .
N2 C10 C11 122.7(4) . .
N2 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C12 C11 C10 118.4(4) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C13 C12 C11 119.3(4) . .
C13 C12 N15 117.2(4) . .
C11 C12 N15 123.5(4) . .
C12 C13 C14 119.6(4) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
N2 C14 C13 121.9(4) . .
N2 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
N16 N15 C12 114.6(4) . .
N15 N16 C17 115.0(4) . .
C18 C17 C21 119.8(3) . .
C18 C17 N16 115.5(4) . .
C21 C17 N16 124.6(4) . .
C19 C18 C17 118.6(4) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
N3 C19 C18 122.8(4) . .
N3 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N3 C20 C21 123.5(3) . .
N3 C20 H20 118.2 . .
C21 C20 H20 118.2 . .
C20 C21 C17 117.7(3) . .
C20 C21 H21 121.1 . .
C17 C21 H21 121.1 . .
H9A O9 H9B 109.5 . .
H12A O12 H12B 104.5 . .
H10A O10 H10B 104.5 . .
H14A O14 H14B 104.5 . .
H13A O13 H13B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.071(2) 7_566
Ni1 O1 2.071(2) .
Ni1 O2 2.101(2) 7_566
Ni1 O2 2.101(2) .
Ni1 N3 2.104(2) 8_465
Ni1 N3 2.104(2) 2_656
Ni2 O6 2.016(2) .
Ni2 N2 2.068(3) .
Ni2 O7 2.087(3) .
Ni2 O4 2.095(2) 1_565
Ni2 O5 2.130(2) 1_565
Ni2 N1 2.132(3) 4
Ni2 C4 2.439(3) 1_565
O1 C9 1.265(4) .
O2 C1 1.278(4) .
N3 C19 1.337(5) .
N3 C20 1.343(4) .
N3 Ni1 2.104(2) 2_656
O4 C4 1.262(4) .
O4 Ni2 2.095(2) 1_545
O5 C4 1.264(4) .
O5 Ni2 2.130(2) 1_545
O6 C9 1.252(4) .
O7 H7A 0.8501 .
O7 H7B 0.8502 .
O8 C1 1.218(4) .
N1 C6 1.426(4) .
N1 Ni2 2.132(3) 4_545
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C14 1.339(5) .
N2 C10 1.341(5) .
C1 C2 1.519(4) .
C2 C3 1.398(4) .
C2 C8 1.400(4) .
C3 C5 1.392(4) .
C3 C4 1.492(4) .
C4 Ni2 2.439(3) 1_545
C5 C6 1.391(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C7 C8 1.398(4) .
C7 H7 0.9300 .
C8 C9 1.499(4) .
C10 C11 1.379(5) .
C10 H10 0.9300 .
C11 C12 1.371(6) .
C11 H11 0.9300 .
C12 C13 1.363(6) .
C12 N15 1.434(5) .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
N15 N16 1.184(6) .
N16 C17 1.446(5) .
C17 C18 1.377(6) .
C17 C21 1.377(6) .
C18 C19 1.373(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.373(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
O9 H9A 0.8499 .
O9 H9B 0.8499 .
O12 H12A 0.8501 .
O12 H12B 0.8499 .
O10 H10A 0.8499 .
O10 H10B 0.8501 .
O14 H14A 0.8499 .
O14 H14B 0.8500 .
O13 H13A 0.8501 .
O13 H13B 0.8501 .
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
O1 Ni1 O1 C9 74(100) 7_566 .
O2 Ni1 O1 C9 -128.7(3) 7_566 .
O2 Ni1 O1 C9 51.3(3) . .
N3 Ni1 O1 C9 -40.6(3) 8_465 .
N3 Ni1 O1 C9 139.4(3) 2_656 .
O1 Ni1 O2 C1 175.7(2) 7_566 .
O1 Ni1 O2 C1 -4.3(2) . .
O2 Ni1 O2 C1 -38(22) 7_566 .
N3 Ni1 O2 C1 87.9(2) 8_465 .
N3 Ni1 O2 C1 -92.1(2) 2_656 .
N2 Ni2 O6 C9 63.4(3) . .
O7 Ni2 O6 C9 -24.2(3) . .
O4 Ni2 O6 C9 -112.8(4) 1_565 .
O5 Ni2 O6 C9 -114.2(3) 1_565 .
N1 Ni2 O6 C9 155.0(3) 4 .
C4 Ni2 O6 C9 -115.5(3) 1_565 .
O6 Ni2 N2 C14 -179.9(3) . .
O7 Ni2 N2 C14 -89.8(3) . .
O4 Ni2 N2 C14 -1.1(3) 1_565 .
O5 Ni2 N2 C14 -6.9(5) 1_565 .
N1 Ni2 N2 C14 91.8(3) 4 .
C4 Ni2 N2 C14 -0.9(4) 1_565 .
O6 Ni2 N2 C10 -5.3(3) . .
O7 Ni2 N2 C10 84.9(3) . .
O4 Ni2 N2 C10 173.5(3) 1_565 .
O5 Ni2 N2 C10 167.7(3) 1_565 .
N1 Ni2 N2 C10 -93.6(3) 4 .
C4 Ni2 N2 C10 173.7(3) 1_565 .
Ni1 O2 C1 O8 104.3(3) . .
Ni1 O2 C1 C2 -73.4(3) . .
O8 C1 C2 C3 99.8(4) . .
O2 C1 C2 C3 -82.3(3) . .
O8 C1 C2 C8 -82.5(4) . .
O2 C1 C2 C8 95.4(3) . .
C8 C2 C3 C5 -0.1(4) . .
C1 C2 C3 C5 177.6(3) . .
C8 C2 C3 C4 178.2(3) . .
C1 C2 C3 C4 -4.1(4) . .
Ni2 O4 C4 O5 4.2(3) 1_545 .
Ni2 O4 C4 C3 -173.0(2) 1_545 .
Ni2 O5 C4 O4 -4.1(3) 1_545 .
Ni2 O5 C4 C3 173.1(3) 1_545 .
C5 C3 C4 O4 157.2(3) . .
C2 C3 C4 O4 -21.1(4) . .
C5 C3 C4 O5 -20.0(4) . .
C2 C3 C4 O5 161.6(3) . .
C5 C3 C4 Ni2 79(2) . 1_545
C2 C3 C4 Ni2 -99(2) . 1_545
C2 C3 C5 C6 1.5(4) . .
C4 C3 C5 C6 -176.8(3) . .
C3 C5 C6 C7 -1.1(5) . .
C3 C5 C6 N1 176.2(3) . .
Ni2 N1 C6 C7 95.5(3) 4_545 .
Ni2 N1 C6 C5 -81.8(3) 4_545 .
C5 C6 C7 C8 -0.9(5) . .
N1 C6 C7 C8 -178.1(3) . .
C6 C7 C8 C2 2.3(5) . .
C6 C7 C8 C9 -177.4(3) . .
C3 C2 C8 C7 -1.8(4) . .
C1 C2 C8 C7 -179.6(3) . .
C3 C2 C8 C9 177.9(3) . .
C1 C2 C8 C9 0.1(4) . .
Ni2 O6 C9 O1 1.8(5) . .
Ni2 O6 C9 C8 -178.3(2) . .
Ni1 O1 C9 O6 174.0(2) . .
Ni1 O1 C9 C8 -6.0(5) . .
C7 C8 C9 O6 -46.0(4) . .
C2 C8 C9 O6 134.2(3) . .
C7 C8 C9 O1 133.9(3) . .
C2 C8 C9 O1 -45.9(4) . .
C14 N2 C10 C11 -0.3(6) . .
Ni2 N2 C10 C11 -175.0(3) . .
N2 C10 C11 C12 -0.5(7) . .
C10 C11 C12 C13 0.9(7) . .
C10 C11 C12 N15 -179.8(4) . .
C11 C12 C13 C14 -0.5(8) . .
N15 C12 C13 C14 -179.8(4) . .
C10 N2 C14 C13 0.7(7) . .
Ni2 N2 C14 C13 175.6(4) . .
C12 C13 C14 N2 -0.4(8) . .
C13 C12 N15 N16 178.4(5) . .
C11 C12 N15 N16 -1.0(7) . .
C12 N15 N16 C17 179.5(4) . .
N15 N16 C17 C18 178.2(5) . .
N15 N16 C17 C21 -3.2(7) . .
C21 C17 C18 C19 1.4(7) . .
N16 C17 C18 C19 -179.9(4) . .
C20 N3 C19 C18 0.0(6) . .
Ni1 N3 C19 C18 -177.6(4) 2_656 .
C17 C18 C19 N3 -1.2(7) . .
C19 N3 C20 C21 1.0(5) . .
Ni1 N3 C20 C21 178.6(3) 2_656 .
N3 C20 C21 C17 -0.7(6) . .
C18 C17 C21 C20 -0.6(6) . .
N16 C17 C21 C20 -179.1(4) . .
