#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:30:37 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003394.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_4003394
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_moiety         'C21 H33 N3 Ni1.50 O15.50'
_chemical_formula_sum            'C21 H33 N3 Ni1.5 O15.5'
_chemical_formula_weight         663.57
_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                 123.297(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.577(2)
_cell_length_b                   10.0190(8)
_cell_length_c                   22.7524(17)
_cell_measurement_reflns_used    9835?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.23
_cell_volume                     5826.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36599
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      5.888
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0523
_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)+(0.1071P)²+26.1508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                4778
_reflns_number_total             5409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03621_si_004.cif
_cod_data_source_block           a
_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        'C21 H33 N3 Ni1.50 O15.50'
_cod_database_code               4003394
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 0.69233(10) -0.1530(2) 0.59526(12) 0.0206(9) Uani 1 1 d .
Ni2 Ni 0.2500 0.2500 0.0000 0.0172(10) Uani 1 2 d S
O1 O 0.7286(6) 0.1252(13) 0.5535(7) 0.023(3) Uani 1 1 d .
O2 O 0.7189(6) 0.0313(13) 0.6342(7) 0.027(3) Uani 1 1 d .
O3 O 0.7252(6) -0.1379(14) 0.5346(8) 0.030(3) Uani 1 1 d D
O4 O 0.5463(11) 0.420(4) 0.3945(14) 0.109(11) Uani 1 1 d GU
H4A H 0.5678 0.4843 0.4125 0.163 Uiso 1 1 d G
H4B H 0.5168 0.4483 0.3612 0.163 Uiso 1 1 d G
O5 O 0.5000(16) 0.522(4) 0.2501(17) 0.084(10) Uani 1 2 d SGU
H5A H 0.4686 0.5259 0.2207 0.126 Uiso 0.50 1 d PGD
H5B H 0.5075 0.5822 0.2805 0.126 Uiso 0.50 1 d PGD
O6 O 0.4105(10) 0.670(3) 0.2120(12) 0.088(8) Uani 1 1 d GU
H6A H 0.4349 0.7028 0.2510 0.131 Uiso 1 1 d G
H6B H 0.3827 0.7043 0.2057 0.131 Uiso 1 1 d GD
O7 O 0.6441(6) 0.3680(17) 0.5215(9) 0.039(4) Uani 1 1 d .
O8 O 0.7104(5) 0.4147(13) 0.5086(7) 0.025(3) Uani 1 1 d D
O9 O 0.517(3) 0.586(9) 0.555(4) 0.28(4) Uani 1 1 d DU
H9A H 0.5085 0.5013 0.5540 0.334 Uiso 1 1 d RD
H9B H 0.5250 0.6576 0.5700 0.334 Uiso 1 1 d RD
O10 O 0.6205(13) 0.537(4) 0.6270(19) 0.108(10) Uani 1 1 d U
O11 O 0.6872(6) 0.6405(14) 0.5814(8) 0.030(3) Uani 1 1 d .
O12 O 0.7573(6) 0.7292(13) 0.6714(7) 0.028(3) Uani 1 1 d D
O13 O 0.8251(8) 0.8417(18) 0.5686(10) 0.049(5) Uani 1 1 d DU
O14 O 0.8587(11) 0.818(4) 0.7808(16) 0.106(10) Uani 1 1 d DU
O15 O 0.911(2) 0.593(6) 0.890(3) 0.21(3) Uani 1 1 d U
H15A H 0.8859 0.6430 0.9001 0.253 Uiso 1 1 d RD
H15B H 0.9393 0.6393 0.9103 0.316 Uiso 1 1 d R
O16 O 0.990(5) 0.367(11) 0.981(6) 0.36(6) Uani 1 1 d DU
N1 N 0.3199(6) 0.1968(17) 0.0932(8) 0.024(3) Uani 1 1 d .
N2 N 0.6214(7) -0.1060(18) 0.5055(9) 0.028(4) Uani 1 1 d .
N3 N 0.8410(7) 0.3403(16) 0.8436(8) 0.025(4) Uani 1 1 d .
H3A H 0.8647 0.4065 0.8581 0.030 Uiso 1 1 calc RD
H3B H 0.8583 0.2626 0.8525 0.030 Uiso 1 1 calc R
C1 C 0.3316(8) 0.070(2) 0.1142(11) 0.029(4) Uani 1 1 d .
H1 H 0.3081 0.0040 0.0852 0.035 Uiso 1 1 calc R
C2 C 0.3766(9) 0.030(2) 0.1762(12) 0.036(5) Uani 1 1 d .
H2 H 0.3832 -0.0594 0.1882 0.043 Uiso 1 1 calc R
C3 C 0.4119(9) 0.128(2) 0.2205(12) 0.035(5) Uani 1 1 d .
C4 C 0.3993(10) 0.260(2) 0.1994(13) 0.042(6) Uani 1 1 d .
H4 H 0.4216 0.3285 0.2279 0.050 Uiso 1 1 calc R
C5 C 0.3539(9) 0.291(2) 0.1363(11) 0.035(5) Uani 1 1 d .
H5 H 0.3464 0.3796 0.1229 0.042 Uiso 1 1 calc R
C6 C 0.4604(9) 0.098(3) 0.2873(12) 0.042(6) Uani 1 1 d .
H6 H 0.4802 0.1704 0.3150 0.051 Uiso 1 1 calc R
C7 C 0.4784(10) -0.021(3) 0.3114(13) 0.044(6) Uani 1 1 d .
H7 H 0.4585 -0.0938 0.2844 0.053 Uiso 1 1 calc R
C8 C 0.5278(9) -0.049(3) 0.3781(12) 0.038(5) Uani 1 1 d .
C9 C 0.5422(10) -0.179(3) 0.4014(14) 0.048(6) Uani 1 1 d .
H9 H 0.5205 -0.2495 0.3748 0.057 Uiso 1 1 calc R
C10 C 0.5889(10) -0.204(2) 0.4645(13) 0.041(6) Uani 1 1 d .
H10 H 0.5982 -0.2915 0.4791 0.049 Uiso 1 1 calc R
C11 C 0.6072(9) 0.020(2) 0.4826(12) 0.038(5) Uani 1 1 d .
H11 H 0.6295 0.0887 0.5102 0.046 Uiso 1 1 calc R
C12 C 0.5617(10) 0.052(3) 0.4205(13) 0.044(6) Uani 1 1 d .
H12 H 0.5535 0.1411 0.4069 0.053 Uiso 1 1 calc R
C13 C 0.6905(8) 0.3871(18) 0.5448(10) 0.022(4) Uani 1 1 d .
C14 C 0.7309(7) 0.1280(18) 0.6109(10) 0.020(4) Uani 1 1 d .
C15 C 0.7312(8) 0.6268(19) 0.6382(10) 0.022(4) Uani 1 1 d .
C16 C 0.7503(7) 0.4903(18) 0.6672(9) 0.019(4) Uani 1 1 d .
C17 C 0.7302(7) 0.3777(18) 0.6240(9) 0.019(4) Uani 1 1 d .
C18 C 0.7490(8) 0.2523(17) 0.6548(10) 0.019(4) Uani 1 1 d .
C19 C 0.7852(8) 0.2392(18) 0.7268(10) 0.022(4) Uani 1 1 d .
H19 H 0.7961 0.1548 0.7467 0.026 Uiso 1 1 calc R
C20 C 0.8051(8) 0.3521(18) 0.7692(10) 0.021(4) Uani 1 1 d .
C21 C 0.7877(8) 0.4780(18) 0.7388(10) 0.022(4) Uani 1 1 d .
H21 H 0.8013 0.5540 0.7666 0.026 Uiso 1 1 calc R
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
O2 Ni1 N2 100.2(7) . .
O2 Ni1 O11 162.5(6) . 1_545
N2 Ni1 O11 97.3(6) . 1_545
O2 Ni1 O3 90.0(6) . .
N2 Ni1 O3 87.5(7) . .
O11 Ni1 O3 89.7(6) 1_545 .
O2 Ni1 N3 87.9(6) . 4_646
N2 Ni1 N3 91.9(7) . 4_646
O11 Ni1 N3 92.6(6) 1_545 4_646
O3 Ni1 N3 177.7(6) . 4_646
O2 Ni1 O12 100.3(6) . 1_545
N2 Ni1 O12 159.4(6) . 1_545
O11 Ni1 O12 62.2(5) 1_545 1_545
O3 Ni1 O12 90.3(6) . 1_545
N3 Ni1 O12 91.0(6) 4_646 1_545
O2 Ni1 C15 131.4(6) . 1_545
N2 Ni1 C15 128.4(7) . 1_545
O11 Ni1 C15 31.1(6) 1_545 1_545
O3 Ni1 C15 91.4(6) . 1_545
N3 Ni1 C15 90.7(6) 4_646 1_545
O12 Ni1 C15 31.2(6) 1_545 1_545
O1 Ni2 O1 180.0(6) 2_655 8_455
O1 Ni2 N1 88.0(6) 2_655 .
O1 Ni2 N1 92.0(6) 8_455 .
O1 Ni2 N1 92.0(6) 2_655 7
O1 Ni2 N1 88.0(6) 8_455 7
N1 Ni2 N1 180.0(17) . 7
O1 Ni2 O8 88.0(5) 2_655 8_455
O1 Ni2 O8 92.0(5) 8_455 8_455
N1 Ni2 O8 91.5(6) . 8_455
N1 Ni2 O8 88.5(6) 7 8_455
O1 Ni2 O8 92.0(5) 2_655 2_655
O1 Ni2 O8 88.0(5) 8_455 2_655
N1 Ni2 O8 88.5(6) . 2_655
N1 Ni2 O8 91.5(6) 7 2_655
O8 Ni2 O8 180.0(8) 8_455 2_655
C14 O1 Ni2 136.8(12) . 2_655
C14 O2 Ni1 131.5(12) . .
H4A O4 H4B 109.5 . .
H5A O5 H5B 107.2 . .
H6A O6 H6B 104.5 . .
C13 O8 Ni2 112.7(11) . 2_655
H9A O9 H9B 156.7 . .
C15 O11 Ni1 90.2(11) . 1_565
C15 O12 Ni1 87.9(12) . 1_565
H15A O15 H15B 104.7 . .
C1 N1 C5 117.2(18) . .
C1 N1 Ni2 121.9(14) . .
C5 N1 Ni2 120.8(14) . .
C10 N2 C11 117.2(19) . .
C10 N2 Ni1 119.9(15) . .
C11 N2 Ni1 122.7(15) . .
C20 N3 Ni1 116.1(13) . 4_656
C20 N3 H3A 108.3 . .
Ni1 N3 H3A 108.3 4_656 .
C20 N3 H3B 108.3 . .
Ni1 N3 H3B 108.3 4_656 .
H3A N3 H3B 107.4 . .
N1 C1 C2 124(2) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119(2) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 118(2) . .
C4 C3 C6 119(2) . .
C2 C3 C6 123(2) . .
C5 C4 C3 120(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123(2) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C3 125(3) . .
C7 C6 H6 117.3 . .
C3 C6 H6 117.3 . .
C6 C7 C8 124(3) . .
C6 C7 H7 117.9 . .
C8 C7 H7 117.9 . .
C12 C8 C9 117(2) . .
C12 C8 C7 122(2) . .
C9 C8 C7 120(2) . .
C10 C9 C8 120(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N2 C10 C9 123(2) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C12 123(2) . .
N2 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C11 C12 C8 119(2) . .
C11 C12 H12 120.3 . .
C8 C12 H12 120.3 . .
O7 C13 O8 126.5(18) . .
O7 C13 C17 118.9(17) . .
O8 C13 C17 114.7(16) . .
O2 C14 O1 123.8(17) . .
O2 C14 C18 116.5(16) . .
O1 C14 C18 119.8(16) . .
O11 C15 O12 119.4(17) . .
O11 C15 C16 119.4(17) . .
O12 C15 C16 121.0(17) . .
O11 C15 Ni1 58.7(10) . 1_565
O12 C15 Ni1 60.9(10) . 1_565
C16 C15 Ni1 172.8(14) . 1_565
C21 C16 C17 120.9(16) . .
C21 C16 C15 118.0(16) . .
C17 C16 C15 121.0(16) . .
C16 C17 C18 118.2(16) . .
C16 C17 C13 122.5(16) . .
C18 C17 C13 119.2(16) . .
C19 C18 C17 121.1(16) . .
C19 C18 C14 118.1(16) . .
C17 C18 C14 120.9(17) . .
C20 C19 C18 120.1(17) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 119.3(17) . .
C19 C20 N3 120.8(16) . .
C21 C20 N3 119.8(16) . .
C16 C21 C20 120.4(17) . .
C16 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.016(14) .
Ni1 N2 2.058(17) .
Ni1 O11 2.085(14) 1_545
Ni1 O3 2.111(15) .
Ni1 N3 2.129(17) 4_646
Ni1 O12 2.135(14) 1_545
Ni1 C15 2.442(19) 1_545
Ni2 O1 2.085(13) 2_655
Ni2 O1 2.085(13) 8_455
Ni2 N1 2.091(16) .
Ni2 N1 2.091(16) 7
Ni2 O8 2.119(13) 8_455
Ni2 O8 2.119(13) 2_655
O1 C14 1.27(2) .
O1 Ni2 2.085(13) 2_655
O2 C14 1.25(2) .
O4 H4A 0.8499 .
O4 H4B 0.8499 .
O5 H5A 0.8163 .
O5 H5B 0.8532 .
O6 H6A 0.8500 .
O6 H6B 0.8500 .
O7 C13 1.23(3) .
O8 C13 1.29(2) .
O8 Ni2 2.119(13) 2_655
O9 H9A 0.8868 .
O9 H9B 0.7712 .
O11 C15 1.26(2) .
O11 Ni1 2.085(14) 1_565
O12 C15 1.26(2) .
O12 Ni1 2.135(14) 1_565
O15 H15A 1.0593 .
O15 H15B 0.8501 .
N1 C1 1.34(3) .
N1 C5 1.34(3) .
N2 C10 1.34(3) .
N2 C11 1.34(3) .
N3 C20 1.43(2) .
N3 Ni1 2.129(17) 4_656
N3 H3A 0.9000 .
N3 H3B 0.9000 .
C1 C2 1.38(3) .
C1 H1 0.9300 .
C2 C3 1.39(3) .
C2 H2 0.9300 .
C3 C4 1.39(3) .
C3 C6 1.46(3) .
C4 C5 1.38(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.31(4) .
C6 H6 0.9300 .
C7 C8 1.46(3) .
C7 H7 0.9300 .
C8 C12 1.39(4) .
C8 C9 1.39(4) .
C9 C10 1.38(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.37(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C17 1.53(3) .
C14 C18 1.50(2) .
C15 C16 1.49(3) .
C15 Ni1 2.442(19) 1_565
C16 C21 1.39(3) .
C16 C17 1.40(3) .
C17 C18 1.40(3) .
C18 C19 1.39(3) .
C19 C20 1.39(3) .
C19 H19 0.9300 .
C20 C21 1.39(3) .
C21 H21 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
N2 Ni1 O2 C14 -64.3(19) .
O11 Ni1 O2 C14 112(2) 1_545
O3 Ni1 O2 C14 23.1(18) .
N3 Ni1 O2 C14 -155.9(19) 4_646
O12 Ni1 O2 C14 113.5(18) 1_545
C15 Ni1 O2 C14 115.0(18) 1_545
O1 Ni2 N1 C1 -57.7(15) 2_655
O1 Ni2 N1 C1 122.3(15) 8_455
N1 Ni2 N1 C1 96(100) 7
O8 Ni2 N1 C1 30.3(16) 8_455
O8 Ni2 N1 C1 -149.7(16) 2_655
O1 Ni2 N1 C5 125.5(17) 2_655
O1 Ni2 N1 C5 -54.5(17) 8_455
N1 Ni2 N1 C5 -81(100) 7
O8 Ni2 N1 C5 -146.5(17) 8_455
O8 Ni2 N1 C5 33.5(17) 2_655
O2 Ni1 N2 C10 -176.8(18) .
O11 Ni1 N2 C10 4.3(19) 1_545
O3 Ni1 N2 C10 93.7(18) .
N3 Ni1 N2 C10 -88.6(18) 4_646
O12 Ni1 N2 C10 9(3) 1_545
C15 Ni1 N2 C10 4(2) 1_545
O2 Ni1 N2 C11 8.5(19) .
O11 Ni1 N2 C11 -170.5(18) 1_545
O3 Ni1 N2 C11 -81.0(19) .
N3 Ni1 N2 C11 96.7(19) 4_646
O12 Ni1 N2 C11 -165.3(18) 1_545
C15 Ni1 N2 C11 -170.8(17) 1_545
C5 N1 C1 C2 -1(3) .
Ni2 N1 C1 C2 -178.1(17) .
N1 C1 C2 C3 1(4) .
C1 C2 C3 C4 0(4) .
C1 C2 C3 C6 180(2) .
C2 C3 C4 C5 -1(4) .
C6 C3 C4 C5 180(2) .
C1 N1 C5 C4 0(3) .
Ni2 N1 C5 C4 177(2) .
C3 C4 C5 N1 1(4) .
C4 C3 C6 C7 -176(3) .
C2 C3 C6 C7 5(4) .
C3 C6 C7 C8 179(2) .
C6 C7 C8 C12 -3(4) .
C6 C7 C8 C9 176(3) .
C12 C8 C9 C10 0(4) .
C7 C8 C9 C10 180(3) .
C11 N2 C10 C9 -1(4) .
Ni1 N2 C10 C9 -176(2) .
C8 C9 C10 N2 1(4) .
C10 N2 C11 C12 1(4) .
Ni1 N2 C11 C12 175(2) .
N2 C11 C12 C8 0(4) .
C9 C8 C12 C11 0(4) .
C7 C8 C12 C11 180(3) .
Ni2 O8 C13 O7 -105(2) 2_655
Ni2 O8 C13 C17 74.5(16) 2_655
Ni1 O2 C14 O1 -1(3) .
Ni1 O2 C14 C18 179.4(13) .
Ni2 O1 C14 O2 -173.4(14) 2_655
Ni2 O1 C14 C18 7(3) 2_655
Ni1 O11 C15 O12 -4.4(19) 1_565
Ni1 O11 C15 C16 171.9(15) 1_565
Ni1 O12 C15 O11 4.3(18) 1_565
Ni1 O12 C15 C16 -172.0(16) 1_565
O11 C15 C16 C21 -157.2(18) .
O12 C15 C16 C21 19(3) .
Ni1 C15 C16 C21 -85(11) 1_565
O11 C15 C16 C17 21(3) .
O12 C15 C16 C17 -162.4(18) .
Ni1 C15 C16 C17 94(11) 1_565
C21 C16 C17 C18 0(3) .
C15 C16 C17 C18 -178.8(17) .
C21 C16 C17 C13 -177.8(17) .
C15 C16 C17 C13 4(3) .
O7 C13 C17 C16 -100(2) .
O8 C13 C17 C16 80(2) .
O7 C13 C17 C18 83(2) .
O8 C13 C17 C18 -97(2) .
C16 C17 C18 C19 2(3) .
C13 C17 C18 C19 -180.0(18) .
C16 C17 C18 C14 -177.1(17) .
C13 C17 C18 C14 0(3) .
O2 C14 C18 C19 46(3) .
O1 C14 C18 C19 -134.3(19) .
O2 C14 C18 C17 -134.8(19) .
O1 C14 C18 C17 45(3) .
C17 C18 C19 C20 -3(3) .
C14 C18 C19 C20 176.7(18) .
C18 C19 C20 C21 1(3) .
C18 C19 C20 N3 177.9(18) .
Ni1 N3 C20 C19 -95.1(19) 4_656
Ni1 N3 C20 C21 82(2) 4_656
C17 C16 C21 C20 -1(3) .
C15 C16 C21 C20 177.1(17) .
C19 C20 C21 C16 1(3) .
N3 C20 C21 C16 -175.8(17) .
