#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:07:08 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/33/7233328.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_7233328
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, 2(H2 O)'
_chemical_formula_sum            'C28 H29 N5 Ni O12'
_chemical_formula_weight         686.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                96.988(2)
_cell_angle_beta                 96.414(2)
_cell_angle_gamma                104.434(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9733(7)
_cell_length_b                   13.0731(10)
_cell_length_c                   15.2385(13)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.029
_cell_measurement_theta_min      2.279
_cell_volume                     1510.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0545
_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)+(0.0489P)²+0.3372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3638
_reflns_number_total             5937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01060b2.cif
_cod_data_source_block           Ni-3
_cod_depositor_comments
'Adding full bibliography for 7233319--7233328.cif.'
_cod_database_code               7233328
_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   0.842
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.5000 0.5000 0.5000 0.0264(2) Uani 1 2 d S . P
Ni2 Ni 0.0000 0.0000 1.0000 0.0234(2) Uani 1 2 d S . P
O1W O 0.7580(4) 0.5683(2) 0.55432(18) 0.0382(8) Uani 1 1 d . . .
H1A H 0.8334 0.5559 0.5932 0.046 Uiso 1 1 d R U .
H1B H 0.8091 0.6099 0.5207 0.046 Uiso 1 1 d R U .
O2W O 0.1858(4) 0.0494(2) 1.11465(17) 0.0332(7) Uani 1 1 d . . .
H2A H 0.1111 0.0188 1.1465 0.040 Uiso 1 1 d R U .
H2B H 0.2705 0.0189 1.1164 0.040 Uiso 1 1 d R U .
O3W O 0.7399(7) 0.8999(3) 0.4597(3) 0.120(2) Uani 1 1 d . . .
H3A H 0.7712 0.9350 0.5133 0.144 Uiso 1 1 d R U .
H3B H 0.7556 0.8367 0.4608 0.144 Uiso 1 1 d R U .
O4W O 0.9158(6) 1.0151(3) 0.6141(3) 0.0981(15) Uani 1 1 d . . .
H4A H 0.9567 1.0225 0.6696 0.118 Uiso 1 1 d R U .
H4B H 0.9870 1.0576 0.5877 0.118 Uiso 1 1 d R U .
O1 O 0.5468(4) 1.0332(2) 0.8293(2) 0.0468(8) Uani 1 1 d . . .
O2 O 0.9992(4) 1.5233(2) 0.6773(2) 0.0570(10) Uani 1 1 d . . .
O3 O 0.4611(4) 0.4364(2) 0.61265(18) 0.0357(7) Uani 1 1 d . . .
O4 O 0.2105(4) 0.3078(2) 0.5727(2) 0.0492(9) Uani 1 1 d . . .
O5 O 0.1635(4) 0.11124(19) 0.93763(17) 0.0298(7) Uani 1 1 d . . .
O6 O 0.0474(4) 0.0555(2) 0.79401(19) 0.0419(8) Uani 1 1 d . . .
O7 O 0.6550(5) 0.4327(3) 1.0143(2) 0.0644(11) Uani 1 1 d . . .
O8 O 0.7131(5) 0.5392(3) 0.9209(2) 0.0765(13) Uani 1 1 d . . .
N1 N 0.4343(5) 0.6417(2) 0.5635(2) 0.0330(9) Uani 1 1 d . . .
N2 N 0.4279(5) 1.0226(3) 0.6862(3) 0.0432(10) Uani 1 1 d . . .
H2 H 0.4303 1.0527 0.6390 0.052 Uiso 1 1 calc R U .
N3 N 1.1624(4) 1.5201(2) 0.8049(2) 0.0301(8) Uani 1 1 d . . .
H3 H 1.1822 1.4835 0.8462 0.036 Uiso 1 1 calc R U .
N4 N 1.1053(4) 1.8785(2) 0.9488(2) 0.0290(8) Uani 1 1 d . . .
N5 N 0.6320(5) 0.4556(3) 0.9401(2) 0.0386(9) Uani 1 1 d . . .
C1 C 0.5547(7) 0.7256(4) 0.6115(4) 0.0651(17) Uani 1 1 d . . .
H1 H 0.6706 0.7225 0.6191 0.078 Uiso 1 1 calc R U .
C2 C 0.5172(7) 0.8162(4) 0.6504(4) 0.0686(18) Uani 1 1 d . . .
H2C H 0.6071 0.8715 0.6837 0.082 Uiso 1 1 calc R U .
C3 C 0.3499(6) 0.8263(3) 0.6411(3) 0.0364(11) Uani 1 1 d . . .
C4 C 0.2265(6) 0.7398(3) 0.5936(3) 0.0455(12) Uani 1 1 d . . .
H4 H 0.1098 0.7411 0.5856 0.055 Uiso 1 1 calc R U .
C5 C 0.2714(6) 0.6505(3) 0.5573(3) 0.0429(12) Uani 1 1 d . . .
H5 H 0.1822 0.5929 0.5265 0.052 Uiso 1 1 calc R U .
C6 C 0.2987(6) 0.9221(3) 0.6835(3) 0.0425(12) Uani 1 1 d . . .
H6A H 0.1892 0.9251 0.6505 0.051 Uiso 1 1 calc R U .
H6B H 0.2789 0.9130 0.7440 0.051 Uiso 1 1 calc R U .
C7 C 0.5444(6) 1.0712(3) 0.7591(3) 0.0359(11) Uani 1 1 d . . .
C8 C 0.6727(5) 1.1742(3) 0.7522(3) 0.0300(10) Uani 1 1 d . . .
C9 C 0.7771(6) 1.2331(3) 0.8295(3) 0.0364(11) Uani 1 1 d . . .
H9 H 0.7681 1.2071 0.8834 0.044 Uiso 1 1 calc R U .
C10 C 0.8941(6) 1.3297(3) 0.8277(3) 0.0348(10) Uani 1 1 d . . .
H10 H 0.9627 1.3685 0.8804 0.042 Uiso 1 1 calc R U .
C11 C 0.9110(5) 1.3700(3) 0.7479(3) 0.0305(10) Uani 1 1 d . . .
C12 C 0.8091(6) 1.3100(3) 0.6714(3) 0.0465(13) Uani 1 1 d . . .
H12 H 0.8189 1.3356 0.6174 0.056 Uiso 1 1 calc R U .
C13 C 0.6932(7) 1.2134(3) 0.6726(3) 0.0475(13) Uani 1 1 d . . .
H13 H 0.6278 1.1739 0.6194 0.057 Uiso 1 1 calc R U .
C14 C 1.0272(6) 1.4766(3) 0.7403(3) 0.0315(10) Uani 1 1 d . . .
C15 C 1.2781(5) 1.6261(3) 0.8089(3) 0.0323(10) Uani 1 1 d . . .
H15A H 1.2856 1.6413 0.7485 0.039 Uiso 1 1 calc R U .
H15B H 1.3945 1.6271 0.8361 0.039 Uiso 1 1 calc R U .
C16 C 1.2189(5) 1.7129(3) 0.8609(3) 0.0280(9) Uani 1 1 d . . .
C17 C 1.3313(6) 1.8122(3) 0.8940(3) 0.0348(11) Uani 1 1 d . . .
H17 H 1.4493 1.8255 0.8881 0.042 Uiso 1 1 calc R U .
C18 C 1.2696(6) 1.8914(3) 0.9356(3) 0.0331(10) Uani 1 1 d . . .
H18 H 1.3481 1.9580 0.9557 0.040 Uiso 1 1 calc R U .
C19 C 0.9966(6) 1.7816(3) 0.9190(3) 0.0470(13) Uani 1 1 d . . .
H19 H 0.8804 1.7693 0.9284 0.056 Uiso 1 1 calc R U .
C20 C 1.0485(6) 1.6995(3) 0.8753(3) 0.0490(14) Uani 1 1 d . . .
H20 H 0.9672 1.6339 0.8550 0.059 Uiso 1 1 calc R U .
C21 C 0.3411(6) 0.3611(3) 0.6275(3) 0.0284(10) Uani 1 1 d . . .
C22 C 0.3584(5) 0.3349(3) 0.7212(3) 0.0251(9) Uani 1 1 d . . .
C23 C 0.2499(6) 0.2446(3) 0.7453(3) 0.0277(9) Uani 1 1 d . . .
H23 H 0.1627 0.1991 0.7022 0.033 Uiso 1 1 calc R U .
C24 C 0.2678(5) 0.2201(3) 0.8320(3) 0.0246(9) Uani 1 1 d . . .
C25 C 0.3929(5) 0.2903(3) 0.8962(3) 0.0264(9) Uani 1 1 d . . .
H25 H 0.4062 0.2772 0.9549 0.032 Uiso 1 1 calc R U .
C26 C 0.4983(5) 0.3805(3) 0.8720(3) 0.0274(9) Uani 1 1 d . . .
C27 C 0.4850(5) 0.4035(3) 0.7862(3) 0.0263(9) Uani 1 1 d . . .
H27 H 0.5599 0.4641 0.7721 0.032 Uiso 1 1 calc R U .
C28 C 0.1502(5) 0.1206(3) 0.8558(3) 0.0256(9) 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
O3 Ni1 O3 180.0 . 2_666
O3 Ni1 O1W 90.93(11) . 2_666
O3 Ni1 O1W 89.07(11) 2_666 2_666
O3 Ni1 O1W 89.07(11) . .
O3 Ni1 O1W 90.93(11) 2_666 .
O1W Ni1 O1W 180.0 2_666 .
O3 Ni1 N1 92.07(12) . 2_666
O3 Ni1 N1 87.93(12) 2_666 2_666
O1W Ni1 N1 89.00(12) 2_666 2_666
O1W Ni1 N1 91.00(12) . 2_666
O3 Ni1 N1 87.93(12) . .
O3 Ni1 N1 92.07(12) 2_666 .
O1W Ni1 N1 91.00(12) 2_666 .
O1W Ni1 N1 89.00(12) . .
N1 Ni1 N1 180.00(17) 2_666 .
O2W Ni2 O2W 180.0 . 2_557
O2W Ni2 N4 85.67(12) . 2_677
O2W Ni2 N4 94.33(12) 2_557 2_677
O2W Ni2 N4 94.33(12) . 1_435
O2W Ni2 N4 85.67(12) 2_557 1_435
N4 Ni2 N4 180.0 2_677 1_435
O2W Ni2 O5 88.29(10) . .
O2W Ni2 O5 91.71(10) 2_557 .
N4 Ni2 O5 88.62(12) 2_677 .
N4 Ni2 O5 91.38(12) 1_435 .
O2W Ni2 O5 91.71(10) . 2_557
O2W Ni2 O5 88.29(10) 2_557 2_557
N4 Ni2 O5 91.38(12) 2_677 2_557
N4 Ni2 O5 88.62(12) 1_435 2_557
O5 Ni2 O5 180.0 . 2_557
Ni1 O1W H1A 137.2 . .
Ni1 O1W H1B 110.4 . .
H1A O1W H1B 110.3 . .
Ni2 O2W H2A 91.1 . .
Ni2 O2W H2B 115.5 . .
H2A O2W H2B 108.1 . .
H3A O3W H3B 107.7 . .
H4A O4W H4B 110.0 . .
C21 O3 Ni1 130.8(3) . .
C28 O5 Ni2 128.0(3) . .
C5 N1 C1 114.9(4) . .
C5 N1 Ni1 122.4(3) . .
C1 N1 Ni1 122.7(3) . .
C7 N2 C6 123.0(4) . .
C7 N2 H2 118.5 . .
C6 N2 H2 118.5 . .
C14 N3 C15 123.3(3) . .
C14 N3 H3 118.4 . .
C15 N3 H3 118.4 . .
C18 N4 C19 116.3(4) . .
C18 N4 Ni2 125.1(3) . 1_675
C19 N4 Ni2 118.3(3) . 1_675
O8 N5 O7 122.0(4) . .
O8 N5 C26 119.2(4) . .
O7 N5 C26 118.8(4) . .
N1 C1 C2 123.8(5) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 121.1(5) . .
C3 C2 H2C 119.5 . .
C1 C2 H2C 119.5 . .
C4 C3 C2 115.1(4) . .
C4 C3 C6 120.9(4) . .
C2 C3 C6 123.9(4) . .
C3 C4 C5 121.3(5) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
N1 C5 C4 123.9(4) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C3 113.9(4) . .
N2 C6 H6A 108.8 . .
C3 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C3 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O1 C7 N2 121.8(4) . .
O1 C7 C8 120.8(4) . .
N2 C7 C8 117.3(4) . .
C13 C8 C9 118.2(4) . .
C13 C8 C7 123.6(4) . .
C9 C8 C7 118.2(4) . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.7(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 118.0(4) . .
C12 C11 C14 117.6(4) . .
C10 C11 C14 124.3(4) . .
C13 C12 C11 121.7(4) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C8 120.5(4) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
O2 C14 N3 120.8(4) . .
O2 C14 C11 121.6(4) . .
N3 C14 C11 117.7(4) . .
N3 C15 C16 113.3(3) . .
N3 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N3 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C20 C16 C17 115.8(4) . .
C20 C16 C15 122.1(4) . .
C17 C16 C15 122.0(4) . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
N4 C18 C17 123.8(4) . .
N4 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
N4 C19 C20 123.0(4) . .
N4 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C19 C20 C16 120.8(4) . .
C19 C20 H20 119.6 . .
C16 C20 H20 119.6 . .
O3 C21 O4 126.2(4) . .
O3 C21 C22 115.4(3) . .
O4 C21 C22 118.3(4) . .
C27 C22 C23 118.5(4) . .
C27 C22 C21 119.0(3) . .
C23 C22 C21 122.5(4) . .
C22 C23 C24 122.2(4) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C25 C24 C23 118.4(4) . .
C25 C24 C28 120.6(3) . .
C23 C24 C28 121.0(4) . .
C24 C25 C26 119.0(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 123.0(4) . .
C27 C26 N5 117.8(4) . .
C25 C26 N5 119.3(4) . .
C26 C27 C22 118.9(4) . .
C26 C27 H27 120.6 . .
C22 C27 H27 120.6 . .
O6 C28 O5 125.5(4) . .
O6 C28 C24 118.2(3) . .
O5 C28 C24 116.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.018(3) .
Ni1 O3 2.018(3) 2_666
Ni1 O1W 2.059(3) 2_666
Ni1 O1W 2.059(3) .
Ni1 N1 2.192(3) 2_666
Ni1 N1 2.192(3) .
Ni2 O2W 2.082(2) .
Ni2 O2W 2.082(2) 2_557
Ni2 N4 2.085(3) 2_677
Ni2 N4 2.085(3) 1_435
Ni2 O5 2.094(3) .
Ni2 O5 2.094(3) 2_557
O1W H1A 0.8549 .
O1W H1B 0.8533 .
O2W H2A 0.8620 .
O2W H2B 0.8648 .
O3W H3A 0.8637 .
O3W H3B 0.8683 .
O4W H4A 0.8568 .
O4W H4B 0.8602 .
O1 C7 1.233(5) .
O2 C14 1.228(5) .
O3 C21 1.252(5) .
O4 C21 1.253(5) .
O5 C28 1.263(4) .
O6 C28 1.252(5) .
O7 N5 1.211(4) .
O8 N5 1.211(4) .
N1 C5 1.326(5) .
N1 C1 1.335(5) .
N2 C7 1.343(5) .
N2 C6 1.447(5) .
N2 H2 0.8600 .
N3 C14 1.332(5) .
N3 C15 1.451(5) .
N3 H3 0.8600 .
N4 C18 1.320(5) .
N4 C19 1.337(5) .
N5 C26 1.469(5) .
C1 C2 1.374(6) .
C1 H1 0.9300 .
C2 C3 1.367(6) .
C2 H2C 0.9300 .
C3 C4 1.363(6) .
C3 C6 1.506(6) .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.498(6) .
C8 C13 1.384(6) .
C8 C9 1.385(5) .
C9 C10 1.376(6) .
C9 H9 0.9300 .
C10 C11 1.389(5) .
C10 H10 0.9300 .
C11 C12 1.371(6) .
C11 C14 1.495(5) .
C12 C13 1.369(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.507(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C20 1.371(6) .
C16 C17 1.379(5) .
C17 C18 1.371(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.370(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.507(5) .
C22 C27 1.383(5) .
C22 C23 1.395(5) .
C23 C24 1.397(5) .
C23 H23 0.9300 .
C24 C25 1.379(5) .
C24 C28 1.512(5) .
C25 C26 1.383(5) .
C25 H25 0.9300 .
C26 C27 1.376(5) .
C27 H27 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
O1W H1A O2 0.85 1.90 2.754(4) 178 1_545
O1W H1B O4 0.85 1.90 2.665(4) 148 2_666
O2W H2A O6 0.86 1.79 2.654(4) 175 2_557
O2W H2B O1 0.86 1.91 2.722(4) 157 2_667
O3W H3A O4W 0.86 1.84 2.668(5) 159 .
O3W H3B O4 0.87 1.99 2.833(5) 164 2_666
O4W H4A O6 0.86 1.91 2.762(5) 174 1_665
O4W H4B O3W 0.86 2.33 3.083(7) 147 2_776
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 -1.6(8) .
Ni1 N1 C1 C2 178.7(5) .
N1 C1 C2 C3 -0.7(10) .
C1 C2 C3 C4 2.0(8) .
C1 C2 C3 C6 178.6(5) .
C2 C3 C4 C5 -1.0(7) .
C6 C3 C4 C5 -177.8(4) .
C1 N1 C5 C4 2.6(7) .
Ni1 N1 C5 C4 -177.6(4) .
C3 C4 C5 N1 -1.4(8) .
C7 N2 C6 C3 -98.4(5) .
C4 C3 C6 N2 -147.0(4) .
C2 C3 C6 N2 36.5(7) .
C6 N2 C7 O1 -1.0(7) .
C6 N2 C7 C8 179.1(4) .
O1 C7 C8 C13 170.7(4) .
N2 C7 C8 C13 -9.4(6) .
O1 C7 C8 C9 -8.9(6) .
N2 C7 C8 C9 171.0(4) .
C13 C8 C9 C10 2.1(6) .
C7 C8 C9 C10 -178.3(4) .
C8 C9 C10 C11 -0.5(7) .
C9 C10 C11 C12 -0.7(7) .
C9 C10 C11 C14 176.5(4) .
C10 C11 C12 C13 0.2(7) .
C14 C11 C12 C13 -177.2(4) .
C11 C12 C13 C8 1.4(8) .
C9 C8 C13 C12 -2.5(7) .
C7 C8 C13 C12 177.9(4) .
C15 N3 C14 O2 3.8(7) .
C15 N3 C14 C11 -175.6(4) .
C12 C11 C14 O2 20.8(6) .
C10 C11 C14 O2 -156.4(4) .
C12 C11 C14 N3 -159.7(4) .
C10 C11 C14 N3 23.1(6) .
C14 N3 C15 C16 90.3(5) .
N3 C15 C16 C20 -21.4(6) .
N3 C15 C16 C17 161.3(4) .
C20 C16 C17 C18 -2.0(6) .
C15 C16 C17 C18 175.4(4) .
C19 N4 C18 C17 0.0(6) .
Ni2 N4 C18 C17 -173.5(3) 1_675
C16 C17 C18 N4 1.8(7) .
C18 N4 C19 C20 -1.4(7) .
Ni2 N4 C19 C20 172.6(4) 1_675
N4 C19 C20 C16 1.0(8) .
C17 C16 C20 C19 0.8(7) .
C15 C16 C20 C19 -176.7(4) .
Ni1 O3 C21 O4 -1.5(7) .
Ni1 O3 C21 C22 179.1(2) .
O3 C21 C22 C27 9.9(5) .
O4 C21 C22 C27 -169.6(4) .
O3 C21 C22 C23 -170.9(4) .
O4 C21 C22 C23 9.6(6) .
C27 C22 C23 C24 -1.5(6) .
C21 C22 C23 C24 179.3(4) .
C22 C23 C24 C25 2.5(6) .
C22 C23 C24 C28 -179.0(4) .
C23 C24 C25 C26 -1.6(6) .
C28 C24 C25 C26 179.9(4) .
C24 C25 C26 C27 -0.4(6) .
C24 C25 C26 N5 -180.0(4) .
O8 N5 C26 C27 7.1(6) .
O7 N5 C26 C27 -174.3(4) .
O8 N5 C26 C25 -173.3(4) .
O7 N5 C26 C25 5.3(6) .
C25 C26 C27 C22 1.4(6) .
N5 C26 C27 C22 -179.0(4) .
C23 C22 C27 C26 -0.5(6) .
C21 C22 C27 C26 178.8(4) .
Ni2 O5 C28 O6 -9.7(6) .
Ni2 O5 C28 C24 169.5(2) .
C25 C24 C28 O6 -174.9(4) .
C23 C24 C28 O6 6.7(6) .
C25 C24 C28 O5 5.9(6) .
C23 C24 C28 O5 -172.6(4) .
