#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:07:08 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/33/7233323.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_7233323
loop_
_publ_author_name
'Liu, Guocheng'
'Li, Yan'
'Lu, Zhenjie'
'Li, Xiaowu'
'Wang, Xiuli'
'Wang, Xiang'
'Chen, Xingxing'
_publ_section_title
;
 Versatile carboxylate-directed structures of ten 1D → 3D
 Ni(ii) coordination polymers: fluorescence behaviors and electrochemical
 activities
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5344
_journal_paper_doi               10.1039/C9CE01060B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C28 H25 N5 Ni O10'
_chemical_formula_sum            'C28 H25 N5 Ni O10'
_chemical_formula_weight         650.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.509(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7340(7)
_cell_length_b                   11.1559(7)
_cell_length_c                   14.5549(8)
_cell_measurement_reflns_used    2409
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.863
_cell_measurement_theta_min      2.373
_cell_volume                     2787.7(3)
_computing_cell_refinement       'SAINT-plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-plus (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.177
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+3.4646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3708
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01060b2.cif
_cod_data_source_block           Ni-2
_cod_depositor_comments
'Adding full bibliography for 7233319--7233328.cif.'
_cod_database_code               7233323
_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.
;
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_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'
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
Ni1 Ni 0.57362(9) 0.99421(7) 0.85699(10) 0.02425(15) Uani 1 1 d . .
O1W O 0.6703(3) 1.0592(4) 0.9556(3) 0.0331(11) Uani 1 1 d . .
H1A H 0.6593 1.0081 0.9982 0.040 Uiso 1 1 d R U
H1B H 0.6825 1.1314 0.9829 0.040 Uiso 1 1 d R U
O2W O 0.4768(3) 0.9303(4) 0.7610(3) 0.0344(12) Uani 1 1 d . .
H2A H 0.4692 0.9739 0.7072 0.041 Uiso 1 1 d R U
H2B H 0.4895 0.8546 0.7486 0.041 Uiso 1 1 d R U
O1 O 0.7040(3) 0.7017(5) 0.5251(4) 0.0471(15) Uani 1 1 d . .
O2 O 0.9395(3) 0.7959(4) 0.1850(3) 0.0360(12) Uani 1 1 d . .
O3 O 0.5658(3) 0.8458(4) 0.9417(3) 0.0276(10) Uani 1 1 d . .
O4 O 0.6595(3) 0.8852(4) 1.0742(3) 0.0329(11) Uani 1 1 d . .
O5 O 0.4857(3) 0.8980(4) 1.1414(3) 0.0394(13) Uani 1 1 d . .
O6 O 0.5825(3) 0.8633(4) 1.2709(3) 0.0295(11) Uani 1 1 d . .
O7 O 0.5971(4) 0.5151(5) 0.8948(4) 0.0797(18) Uani 1 1 d . .
O8 O 0.6927(3) 0.6266(5) 0.9676(4) 0.0707(15) Uani 1 1 d . .
N1 N 0.6501(3) 0.8940(5) 0.7934(4) 0.0305(13) Uani 1 1 d . .
N2 N 0.8288(4) 0.6965(5) 0.6094(4) 0.0401(16) Uani 1 1 d . .
H2 H 0.8769 0.7086 0.6101 0.048 Uiso 1 1 calc R U
N3 N 0.8155(4) 0.7983(5) 0.0996(4) 0.0370(15) Uani 1 1 d . .
H3 H 0.7677 0.7854 0.0992 0.044 Uiso 1 1 calc R U
N4 N 0.9982(3) 0.5990(5) -0.0842(4) 0.0284(13) Uani 1 1 d . .
N5 N 0.6306(4) 0.5780(5) 0.9619(4) 0.0484(13) Uani 1 1 d . .
C1 C 0.6417(5) 0.7726(6) 0.7886(6) 0.0385(19) Uani 1 1 d . .
H1 H 0.6001 0.7378 0.8068 0.046 Uiso 1 1 calc R U
C2 C 0.6926(5) 0.7002(6) 0.7579(6) 0.0400(19) Uani 1 1 d . .
H2C H 0.6856 0.6175 0.7568 0.048 Uiso 1 1 calc R U
C3 C 0.7545(5) 0.7491(6) 0.7285(5) 0.0331(17) Uani 1 1 d . .
C4 C 0.7609(5) 0.8726(7) 0.7328(6) 0.042(2) Uani 1 1 d . .
H4 H 0.8016 0.9096 0.7140 0.051 Uiso 1 1 calc R U
C5 C 0.7095(5) 0.9403(6) 0.7637(5) 0.0375(18) Uani 1 1 d . .
H5 H 0.7155 1.0231 0.7644 0.045 Uiso 1 1 calc R U
C6 C 0.8095(4) 0.6645(7) 0.6955(6) 0.043(2) Uani 1 1 d . .
H6A H 0.8573 0.6590 0.7453 0.052 Uiso 1 1 calc R U
H6B H 0.7861 0.5853 0.6876 0.052 Uiso 1 1 calc R U
C7 C 0.7742(5) 0.7083(5) 0.5271(5) 0.0331(18) Uani 1 1 d . .
C8 C 0.7996(4) 0.7296(6) 0.4382(5) 0.0318(17) Uani 1 1 d . .
C9 C 0.7501(5) 0.6952(6) 0.3521(5) 0.0364(17) Uani 1 1 d . .
H9 H 0.7029 0.6579 0.3507 0.044 Uiso 1 1 calc R U
C10 C 0.7713(4) 0.7167(7) 0.2689(5) 0.0329(17) Uani 1 1 d . .
H10 H 0.7373 0.6958 0.2114 0.040 Uiso 1 1 calc R U
C11 C 0.8419(4) 0.7687(5) 0.2689(5) 0.0272(15) Uani 1 1 d . .
C12 C 0.8906(4) 0.8024(6) 0.3547(5) 0.0358(18) Uani 1 1 d . .
H12 H 0.9382 0.8377 0.3555 0.043 Uiso 1 1 calc R U
C13 C 0.8703(5) 0.7852(7) 0.4392(6) 0.0403(19) Uani 1 1 d . .
H13 H 0.9034 0.8102 0.4962 0.048 Uiso 1 1 calc R U
C14 C 0.8693(4) 0.7902(5) 0.1806(5) 0.0296(16) Uani 1 1 d . .
C15 C 0.8351(5) 0.8288(7) 0.0096(5) 0.044(2) Uani 1 1 d . .
H15A H 0.8565 0.9093 0.0150 0.053 Uiso 1 1 calc R U
H15B H 0.7874 0.8296 -0.0406 0.053 Uiso 1 1 calc R U
C16 C 0.8920(5) 0.7457(7) -0.0189(5) 0.0358(18) Uani 1 1 d . .
C17 C 0.9524(5) 0.7916(6) -0.0515(6) 0.041(2) Uani 1 1 d . .
H17 H 0.9588 0.8742 -0.0539 0.050 Uiso 1 1 calc R U
C18 C 1.0039(4) 0.7158(6) -0.0809(6) 0.0380(18) Uani 1 1 d . .
H18 H 1.0453 0.7506 -0.0996 0.046 Uiso 1 1 calc R U
C19 C 0.9385(5) 0.5530(6) -0.0546(5) 0.0344(17) Uani 1 1 d . .
H19 H 0.9316 0.4703 -0.0573 0.041 Uiso 1 1 calc R U
C20 C 0.8853(5) 0.6232(6) -0.0193(6) 0.043(2) Uani 1 1 d . .
H20 H 0.8464 0.5867 0.0032 0.052 Uiso 1 1 calc R U
C21 C 0.6052(4) 0.8238(5) 1.0240(5) 0.0255(15) Uani 1 1 d . .
C22 C 0.5853(4) 0.7107(5) 1.0712(5) 0.0263(15) Uani 1 1 d . .
C23 C 0.5565(4) 0.7180(5) 1.1499(5) 0.0279(15) Uani 1 1 d . .
C24 C 0.5363(4) 0.6126(6) 1.1934(5) 0.0435(19) Uani 1 1 d . .
H24 H 0.5159 0.6186 1.2462 0.052 Uiso 1 1 calc R U
C25 C 0.5469(5) 0.5031(5) 1.1579(6) 0.049(2) Uani 1 1 d . .
H25 H 0.5331 0.4348 1.1864 0.058 Uiso 1 1 calc R U
C26 C 0.5763(7) 0.4917(5) 1.0841(6) 0.051(3) Uani 1 1 d . .
H26 H 0.5844 0.4163 1.0611 0.062 Uiso 1 1 calc R U
C27 C 0.5955(4) 0.5969(6) 1.0402(5) 0.0399(18) Uani 1 1 d . .
C28 C 0.5405(4) 0.8375(5) 1.1899(5) 0.0259(15) 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
O6 Ni1 O2W 91.87(18) 2_574 .
O6 Ni1 O1W 88.57(18) 2_574 .
O2W Ni1 O1W 179.0(2) . .
O6 Ni1 O3 178.3(2) 2_574 .
O2W Ni1 O3 87.61(19) . .
O1W Ni1 O3 91.97(19) . .
O6 Ni1 N4 88.4(2) 2_574 3_456
O2W Ni1 N4 87.8(2) . 3_456
O1W Ni1 N4 91.3(2) . 3_456
O3 Ni1 N4 93.2(2) . 3_456
O6 Ni1 N1 89.3(2) 2_574 .
O2W Ni1 N1 92.1(2) . .
O1W Ni1 N1 88.8(2) . .
O3 Ni1 N1 89.1(2) . .
N4 Ni1 N1 177.6(3) 3_456 .
Ni1 O1W H1A 88.3 . .
Ni1 O1W H1B 133.2 . .
H1A O1W H1B 109.4 . .
Ni1 O2W H2A 108.7 . .
Ni1 O2W H2B 104.7 . .
H2A O2W H2B 108.7 . .
C21 O3 Ni1 128.0(4) . .
C28 O6 Ni1 129.1(4) . 2_575
C5 N1 C1 116.8(6) . .
C5 N1 Ni1 125.0(4) . .
C1 N1 Ni1 118.0(5) . .
C7 N2 C6 122.0(7) . .
C7 N2 H2 119.0 . .
C6 N2 H2 119.0 . .
C14 N3 C15 122.0(6) . .
C14 N3 H3 119.0 . .
C15 N3 H3 119.0 . .
C18 N4 C19 115.5(6) . .
C18 N4 Ni1 121.0(5) . 3_544
C19 N4 Ni1 123.3(4) . 3_544
O8 N5 O7 124.0(6) . .
O8 N5 C27 116.4(6) . .
O7 N5 C27 119.6(6) . .
N1 C1 C2 122.1(7) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 120.4(7) . .
C1 C2 H2C 119.8 . .
C3 C2 H2C 119.8 . .
C2 C3 C4 116.2(6) . .
C2 C3 C6 118.3(7) . .
C4 C3 C6 125.6(7) . .
C5 C4 C3 121.3(7) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
N1 C5 C4 123.0(7) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N2 C6 C3 115.9(6) . .
N2 C6 H6A 108.3 . .
C3 C6 H6A 108.3 . .
N2 C6 H6B 108.3 . .
C3 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
O1 C7 N2 120.6(7) . .
O1 C7 C8 120.6(7) . .
N2 C7 C8 118.8(7) . .
C9 C8 C13 119.6(7) . .
C9 C8 C7 118.5(7) . .
C13 C8 C7 121.8(7) . .
C10 C9 C8 119.6(7) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.5(7) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C12 118.4(6) . .
C10 C11 C14 123.7(7) . .
C12 C11 C14 117.9(6) . .
C13 C12 C11 121.7(7) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C8 119.1(8) . .
C12 C13 H13 120.4 . .
C8 C13 H13 120.4 . .
O2 C14 N3 122.4(7) . .
O2 C14 C11 120.2(6) . .
N3 C14 C11 117.3(6) . .
N3 C15 C16 115.2(6) . .
N3 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
N3 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C20 C16 C17 116.3(7) . .
C20 C16 C15 123.5(7) . .
C17 C16 C15 120.1(7) . .
C16 C17 C18 120.6(7) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
N4 C18 C17 124.6(7) . .
N4 C18 H18 117.7 . .
C17 C18 H18 117.7 . .
N4 C19 C20 123.7(6) . .
N4 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C16 C20 C19 119.2(7) . .
C16 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
O3 C21 O4 127.9(6) . .
O3 C21 C22 117.3(6) . .
O4 C21 C22 114.9(6) . .
C23 C22 C27 115.9(7) . .
C23 C22 C21 120.5(6) . .
C27 C22 C21 123.6(7) . .
C22 C23 C24 120.8(7) . .
C22 C23 C28 121.3(6) . .
C24 C23 C28 117.8(7) . .
C25 C24 C23 120.0(8) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 121.4(7) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 118.5(6) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C22 C27 C26 123.4(7) . .
C22 C27 N5 120.8(7) . .
C26 C27 N5 115.7(6) . .
O5 C28 O6 126.8(6) . .
O5 C28 C23 117.1(6) . .
O6 C28 C23 116.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.054(4) 2_574
Ni1 O2W 2.051(5) .
Ni1 O1W 2.072(4) .
Ni1 O3 2.090(4) .
Ni1 N4 2.112(6) 3_456
Ni1 N1 2.139(6) .
O1W H1A 0.9001 .
O1W H1B 0.8994 .
O2W H2A 0.9026 .
O2W H2B 0.9034 .
O1 C7 1.241(9) .
O2 C14 1.233(8) .
O3 C21 1.250(8) .
O4 C21 1.256(8) .
O5 C28 1.248(8) .
O6 C28 1.260(8) .
O7 N5 1.229(7) .
O8 N5 1.212(7) .
N1 C5 1.339(9) .
N1 C1 1.363(8) .
N2 C7 1.345(10) .
N2 C6 1.425(9) .
N2 H2 0.8600 .
N3 C14 1.321(9) .
N3 C15 1.475(8) .
N3 H3 0.8600 .
N4 C18 1.307(9) .
N4 C19 1.341(9) .
N5 C27 1.443(8) .
C1 C2 1.366(10) .
C1 H1 0.9300 .
C2 C3 1.387(10) .
C2 H2C 0.9300 .
C3 C4 1.383(10) .
C3 C6 1.520(10) .
C4 C5 1.343(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.491(10) .
C8 C9 1.392(10) .
C8 C13 1.396(11) .
C9 C10 1.376(11) .
C9 H9 0.9300 .
C10 C11 1.380(10) .
C10 H10 0.9300 .
C11 C12 1.381(10) .
C11 C14 1.502(10) .
C12 C13 1.378(11) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.503(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C20 1.372(10) .
C16 C17 1.374(11) .
C17 C18 1.389(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.418(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.521(9) .
C22 C23 1.369(7) .
C22 C27 1.375(9) .
C23 C24 1.423(9) .
C23 C28 1.509(9) .
C24 C25 1.357(10) .
C24 H24 0.9300 .
C25 C26 1.312(13) .
C25 H25 0.9300 .
C26 C27 1.418(10) .
C26 H26 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O5 0.86 2.21 2.900(8) 137 4_564
N3 H3 O4 0.86 2.17 2.868(8) 138 1_554
O1W H1A O4 0.90 1.76 2.636(6) 164 .
O1W H1B O1 0.90 1.97 2.862(7) 172 2_575
O2W H2A O5 0.90 1.78 2.619(6) 153 2_574
O2W H2B O2 0.90 2.01 2.769(6) 140 4_465
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
C5 N1 C1 C2 2.0(12) .
Ni1 N1 C1 C2 -173.4(6) .
N1 C1 C2 C3 -1.3(13) .
C1 C2 C3 C4 0.3(12) .
C1 C2 C3 C6 179.7(7) .
C2 C3 C4 C5 -0.2(12) .
C6 C3 C4 C5 -179.6(8) .
C1 N1 C5 C4 -2.0(12) .
Ni1 N1 C5 C4 173.2(6) .
C3 C4 C5 N1 1.1(13) .
C7 N2 C6 C3 -59.5(9) .
C2 C3 C6 N2 133.7(8) .
C4 C3 C6 N2 -47.0(11) .
C6 N2 C7 O1 6.3(10) .
C6 N2 C7 C8 -173.8(6) .
O1 C7 C8 C9 -25.4(9) .
N2 C7 C8 C9 154.7(6) .
O1 C7 C8 C13 153.1(7) .
N2 C7 C8 C13 -26.8(9) .
C13 C8 C9 C10 -0.2(9) .
C7 C8 C9 C10 178.4(6) .
C8 C9 C10 C11 1.9(10) .
C9 C10 C11 C12 -1.9(10) .
C9 C10 C11 C14 177.7(6) .
C10 C11 C12 C13 0.1(10) .
C14 C11 C12 C13 -179.5(7) .
C11 C12 C13 C8 1.5(11) .
C9 C8 C13 C12 -1.5(10) .
C7 C8 C13 C12 180.0(6) .
C15 N3 C14 O2 -7.2(10) .
C15 N3 C14 C11 175.0(5) .
C10 C11 C14 O2 -154.3(6) .
C12 C11 C14 O2 25.3(9) .
C10 C11 C14 N3 23.5(9) .
C12 C11 C14 N3 -156.9(6) .
C14 N3 C15 C16 58.0(10) .
N3 C15 C16 C20 48.5(11) .
N3 C15 C16 C17 -135.2(8) .
C20 C16 C17 C18 -1.4(12) .
C15 C16 C17 C18 -178.0(7) .
C19 N4 C18 C17 -1.4(11) .
Ni1 N4 C18 C17 173.8(6) 3_544
C16 C17 C18 N4 3.0(13) .
C18 N4 C19 C20 -1.6(11) .
Ni1 N4 C19 C20 -176.8(6) 3_544
C17 C16 C20 C19 -1.4(11) .
C15 C16 C20 C19 175.0(7) .
N4 C19 C20 C16 3.1(12) .
Ni1 O3 C21 O4 -1.0(10) .
Ni1 O3 C21 C22 177.7(4) .
O3 C21 C22 C23 -114.7(6) .
O4 C21 C22 C23 64.1(7) .
O3 C21 C22 C27 66.2(9) .
O4 C21 C22 C27 -114.9(7) .
C27 C22 C23 C24 -2.1(6) .
C21 C22 C23 C24 178.8(7) .
C27 C22 C23 C28 -178.4(7) .
C21 C22 C23 C28 2.5(6) .
C22 C23 C24 C25 1.2(10) .
C28 C23 C24 C25 177.6(7) .
C23 C24 C25 C26 0.6(13) .
C24 C25 C26 C27 -1.4(13) .
C23 C22 C27 C26 1.3(10) .
C21 C22 C27 C26 -179.6(7) .
C23 C22 C27 N5 -175.6(5) .
C21 C22 C27 N5 3.5(10) .
C25 C26 C27 C22 0.4(13) .
C25 C26 C27 N5 177.5(8) .
O8 N5 C27 C22 52.2(9) .
O7 N5 C27 C22 -127.9(7) .
O8 N5 C27 C26 -125.0(8) .
O7 N5 C27 C26 54.9(9) .
Ni1 O6 C28 O5 4.0(10) 2_575
Ni1 O6 C28 C23 -172.9(4) 2_575
C22 C23 C28 O5 68.7(8) .
C24 C23 C28 O5 -107.7(8) .
C22 C23 C28 O6 -114.0(6) .
C24 C23 C28 O6 69.6(8) .
