#------------------------------------------------------------------------------
#$Date: 2021-07-07 12:08:53 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564007.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_1564007
loop_
_publ_author_name
'He, Yuan-Chun'
'Wang, Yan'
'Zhao, Fang-Hua'
'Wang, Yu-Chen'
'Wang, Ke-Xin'
'Yang, Hong-Kun'
'Xu, Na'
_publ_section_title
;
 Syntheses, structures and properties of two Ni(II) coordination polymers
 based on an anionic ligand deprotonated
 5-((3-carboxyphenoxy)methyl)benzene-1,3-dioic acid and different neutral
 ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119930
_journal_paper_doi               10.1016/j.ica.2020.119930
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C37 H42 N6 Ni1.50 O13'
_chemical_formula_sum            'C37 H42 N6 Ni1.5 O13'
_chemical_formula_weight         866.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.068(6)
_cell_angle_beta                 96.164(7)
_cell_angle_gamma                104.075(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1740(8)
_cell_length_b                   11.8890(9)
_cell_length_c                   17.9430(14)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9510
_cell_measurement_theta_min      3.5890
_cell_volume                     2078.2(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.2453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_correction_T_min  0.8107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.0886
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                3279
_reflns_number_total             7443
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2020-513-119930.cif
_cod_data_source_block           Ni2
_cod_original_formula_sum        'C37 H42 N6 Ni1.50 O13'
_cod_database_code               1564007
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.05862(10) 0.47689(7) 0.17823(4) 0.0328(2) Uani 1 1 d . . .
Ni2 Ni -0.5000 0.0000 0.5000 0.0447(4) Uani 1 2 d S . .
C1 C -0.4911(9) 0.0600(7) 0.6667(4) 0.048(2) Uani 1 1 d . . .
C2 C -0.5158(8) 0.0213(6) 0.7426(3) 0.0382(19) Uani 1 1 d . . .
C3 C -0.5149(9) -0.0886(6) 0.7569(4) 0.053(2) Uani 1 1 d . . .
H3 H -0.5090 -0.1438 0.7182 0.063 Uiso 1 1 calc R . .
C4 C -0.5229(9) -0.1181(7) 0.8296(4) 0.052(2) Uani 1 1 d . . .
H4 H -0.5191 -0.1925 0.8402 0.063 Uiso 1 1 calc R . .
C5 C -0.5365(9) -0.0372(6) 0.8860(4) 0.049(2) Uani 1 1 d . . .
H5 H -0.5433 -0.0567 0.9347 0.059 Uiso 1 1 calc R . .
C6 C -0.5398(8) 0.0736(6) 0.8694(3) 0.0362(18) Uani 1 1 d . . .
C7 C -0.5288(7) 0.1029(6) 0.7979(3) 0.0365(18) Uani 1 1 d . . .
H7 H -0.5303 0.1777 0.7870 0.044 Uiso 1 1 calc R . .
C8 C -0.5264(7) 0.2706(6) 0.9187(3) 0.0359(17) Uani 1 1 d . . .
H8A H -0.6046 0.2809 0.8866 0.043 Uiso 1 1 calc R . .
H8B H -0.4451 0.2974 0.8948 0.043 Uiso 1 1 calc R . .
C9 C -0.5118(7) 0.3383(6) 0.9960(3) 0.0306(16) Uani 1 1 d . . .
C10 C -0.3894(7) 0.3699(5) 1.0400(3) 0.0322(17) Uani 1 1 d . . .
H10 H -0.3139 0.3526 1.0212 0.039 Uiso 1 1 calc R . .
C11 C -0.3732(7) 0.4281(5) 1.1134(3) 0.0265(15) Uani 1 1 d . . .
C12 C -0.4885(7) 0.4506(5) 1.1405(3) 0.0269(15) Uani 1 1 d . . .
H12 H -0.4812 0.4873 1.1893 0.032 Uiso 1 1 calc R . .
C13 C -0.6122(7) 0.4193(5) 1.0960(3) 0.0238(14) Uani 1 1 d . . .
C14 C -0.6233(7) 0.3639(5) 1.0232(3) 0.0306(16) Uani 1 1 d . . .
H14 H -0.7072 0.3440 0.9927 0.037 Uiso 1 1 calc R . .
C15 C -0.7369(8) 0.4413(6) 1.1259(3) 0.0343(17) Uani 1 1 d . . .
C16 C -0.2370(7) 0.4630(5) 1.1611(3) 0.0297(16) Uani 1 1 d . . .
C17 C -0.3920(11) -0.2070(8) 0.5504(5) 0.074(3) Uani 1 1 d . . .
H17 H -0.4484 -0.2202 0.5879 0.089 Uiso 1 1 calc R . .
C18 C -0.3064(13) -0.2713(9) 0.5312(6) 0.100(4) Uani 1 1 d . . .
H18 H -0.2926 -0.3364 0.5529 0.120 Uiso 1 1 calc R . .
C19 C -0.2906(10) -0.1323(7) 0.4615(5) 0.063(3) Uani 1 1 d . . .
H19 H -0.2620 -0.0832 0.4256 0.075 Uiso 1 1 calc R . .
C20 C -0.1436(13) -0.2707(10) 0.4352(7) 0.119(4) Uani 1 1 d U . .
H20A H -0.1866 -0.3501 0.4125 0.143 Uiso 1 1 calc R . .
H20B H -0.0675 -0.2730 0.4721 0.143 Uiso 1 1 calc R . .
C21 C -0.0903(15) -0.1984(12) 0.3750(8) 0.095(4) Uani 1 1 d U . .
C22 C -0.1435(13) -0.2162(9) 0.3047(7) 0.091(4) Uani 1 1 d . . .
H22 H -0.2206 -0.2777 0.2893 0.109 Uiso 1 1 calc R . .
C23 C -0.0905(13) -0.1486(9) 0.2533(6) 0.085(3) Uani 1 1 d . . .
H23 H -0.1296 -0.1674 0.2030 0.103 Uiso 1 1 calc R . .
C24 C 0.0172(12) -0.0546(8) 0.2719(5) 0.067(3) Uani 1 1 d . . .
C25 C 0.0771(11) -0.0314(10) 0.3466(7) 0.099(4) Uani 1 1 d . . .
H25 H 0.1517 0.0321 0.3625 0.118 Uiso 1 1 calc R . .
C26 C 0.0211(15) -0.1074(14) 0.3979(7) 0.113(5) Uani 1 1 d . . .
H26 H 0.0611 -0.0950 0.4480 0.136 Uiso 1 1 calc R . .
C27 C 0.0737(11) 0.0227(8) 0.2156(5) 0.089(3) Uani 1 1 d . . .
H27A H 0.1728 0.0440 0.2249 0.107 Uiso 1 1 calc R . .
H27B H 0.0455 -0.0182 0.1650 0.107 Uiso 1 1 calc R . .
C28 C 0.0922(10) 0.2371(7) 0.2118(4) 0.060(2) Uani 1 1 d . . .
H28 H 0.1843 0.2565 0.2055 0.072 Uiso 1 1 calc R . .
C29 C -0.1088(10) 0.2461(8) 0.2213(5) 0.074(3) Uani 1 1 d . . .
H29 H -0.1856 0.2751 0.2231 0.088 Uiso 1 1 calc R . .
C30 C -0.1071(11) 0.1355(8) 0.2279(6) 0.084(3) Uani 1 1 d . . .
H30 H -0.1803 0.0749 0.2350 0.101 Uiso 1 1 calc R . .
C31 C 0.0787(8) 0.6551(6) 0.0678(4) 0.042(2) Uani 1 1 d . . .
H31 H 0.0252 0.5999 0.0295 0.051 Uiso 1 1 calc R . .
C32 C 0.1826(9) 0.7393(7) 0.1759(4) 0.049(2) Uani 1 1 d . . .
H32 H 0.2141 0.7530 0.2273 0.059 Uiso 1 1 calc R . .
C33 C 0.2094(8) 0.8173(6) 0.1269(4) 0.043(2) Uani 1 1 d . . .
H33 H 0.2634 0.8936 0.1374 0.052 Uiso 1 1 calc R . .
C34 C 0.1390(9) 0.8146(6) -0.0132(4) 0.054(2) Uani 1 1 d . . .
H34A H 0.0911 0.7552 -0.0542 0.065 Uiso 1 1 calc R . .
H34B H 0.2317 0.8449 -0.0238 0.065 Uiso 1 1 calc R . .
C35 C 0.0677(9) 0.9124(6) -0.0082(3) 0.0390(18) Uani 1 1 d . . .
C36 C -0.0709(9) 0.8876(7) -0.0107(4) 0.053(2) Uani 1 1 d . . .
H36 H -0.1208 0.8099 -0.0172 0.064 Uiso 1 1 calc R . .
C37 C -0.1401(9) 0.9747(7) -0.0040(4) 0.053(2) Uani 1 1 d . . .
H37 H -0.2350 0.9555 -0.0078 0.064 Uiso 1 1 calc R . .
N1 N -0.3820(8) -0.1183(6) 0.5053(3) 0.057(2) Uani 1 1 d . . .
N2 N -0.2439(10) -0.2237(7) 0.4741(5) 0.091(3) Uani 1 1 d U . .
N3 N 0.0167(7) 0.3107(5) 0.2116(3) 0.0474(17) Uani 1 1 d . . .
N4 N 0.0222(8) 0.1295(6) 0.2222(4) 0.060(2) Uani 1 1 d . . .
N5 N 0.1017(6) 0.6356(5) 0.1389(3) 0.0327(14) Uani 1 1 d . . .
N6 N 0.1416(7) 0.7628(5) 0.0582(3) 0.0404(16) Uani 1 1 d . . .
O1 O -0.5262(6) -0.0195(4) 0.6094(2) 0.0537(16) Uani 1 1 d . . .
O2 O -0.4333(7) 0.1634(5) 0.6622(2) 0.068(2) Uani 1 1 d . . .
O3 O -0.8517(5) 0.4117(4) 1.0844(2) 0.0349(11) Uani 1 1 d . . .
O4 O -0.7290(5) 0.4862(4) 1.1932(2) 0.0344(12) Uani 1 1 d . . .
O5 O -0.2327(5) 0.4985(5) 1.2289(2) 0.0543(15) Uani 1 1 d . . .
O6 O -0.1383(5) 0.4452(4) 1.1293(2) 0.0365(12) Uani 1 1 d . . .
O7 O -0.5450(6) 0.1505(4) 0.9302(2) 0.0490(15) Uani 1 1 d . . .
O1W O -0.6724(7) -0.1449(5) 0.4679(3) 0.0606(16) Uani 1 1 d D . .
H1A H -0.717(8) -0.099(6) 0.486(4) 0.091 Uiso 1 1 d D . .
H1B H -0.621(7) -0.130(6) 0.434(4) 0.091 Uiso 1 1 d D . .
O2W O 0.0347(5) 0.5563(5) 0.2798(2) 0.0530(15) Uani 1 1 d D . .
H2A H -0.0520(13) 0.533(7) 0.277(4) 0.080 Uiso 1 1 d D . .
H2B H 0.088(5) 0.562(6) 0.321(2) 0.080 Uiso 1 1 d D . .
O3W O -0.4415(11) 0.3956(8) 0.6786(5) 0.125(4) Uani 1 1 d D . .
H3A H -0.455(17) 0.331(6) 0.698(7) 0.188 Uiso 1 1 d D . .
H3B H -0.369(8) 0.420(11) 0.710(6) 0.188 Uiso 1 1 d D . .
O4W O 0.1901(15) 0.5132(9) 0.4049(5) 0.136(6) Uani 0.70 1 d P . .
O5W O -0.6102(9) 0.5711(8) 0.6579(4) 0.151(4) Uani 1 1 d . . .
O6W O -0.7602(12) -0.3558(9) 0.5453(5) 0.204(5) Uani 1 1 d . . .
O7W O -0.007(3) -0.367(5) 0.5889(12) 0.25(3) Uani 0.30 1 d P . .
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 N5 90.0(2) 1_554 .
O6 Ni1 O2W 97.30(19) 1_554 .
N5 Ni1 O2W 89.3(2) . .
O6 Ni1 N3 89.6(2) 1_554 .
N5 Ni1 N3 176.3(2) . .
O2W Ni1 N3 94.4(2) . .
O6 Ni1 O4 160.98(16) 1_554 1_654
N5 Ni1 O4 89.0(2) . 1_654
O2W Ni1 O4 101.67(18) . 1_654
N3 Ni1 O4 90.2(2) . 1_654
O6 Ni1 O3 99.71(17) 1_554 1_654
N5 Ni1 O3 87.8(2) . 1_654
O2W Ni1 O3 162.74(19) . 1_654
N3 Ni1 O3 88.7(2) . 1_654
O4 Ni1 O3 61.27(15) 1_654 1_654
O6 Ni1 C15 130.44(19) 1_554 1_654
N5 Ni1 C15 87.8(2) . 1_654
O2W Ni1 C15 132.1(2) . 1_654
N3 Ni1 C15 89.7(2) . 1_654
O4 Ni1 C15 30.54(16) 1_654 1_654
O3 Ni1 C15 30.73(16) 1_654 1_654
O1 Ni2 O1 180.000(1) . 2_456
O1 Ni2 N1 92.3(2) . 2_456
O1 Ni2 N1 87.7(2) 2_456 2_456
O1 Ni2 N1 87.7(2) . .
O1 Ni2 N1 92.3(2) 2_456 .
N1 Ni2 N1 180.000(2) 2_456 .
O1 Ni2 O1W 92.2(2) . 2_456
O1 Ni2 O1W 87.8(2) 2_456 2_456
N1 Ni2 O1W 87.4(3) 2_456 2_456
N1 Ni2 O1W 92.6(3) . 2_456
O1 Ni2 O1W 87.8(2) . .
O1 Ni2 O1W 92.2(2) 2_456 .
N1 Ni2 O1W 92.6(3) 2_456 .
N1 Ni2 O1W 87.4(3) . .
O1W Ni2 O1W 180.0(5) 2_456 .
O1 Ni2 H1B 110.0(9) . .
O1 Ni2 H1B 70.0(9) 2_456 .
N1 Ni2 H1B 99(2) 2_456 .
N1 Ni2 H1B 81(2) . .
O1W Ni2 H1B 156.5(3) 2_456 .
O1W Ni2 H1B 23.5(3) . .
O2 C1 O1 123.3(7) . .
O2 C1 C2 119.7(6) . .
O1 C1 C2 116.9(7) . .
C3 C2 C7 121.3(6) . .
C3 C2 C1 120.8(6) . .
C7 C2 C1 117.7(6) . .
C2 C3 C4 119.6(6) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.9(7) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 119.3(6) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 O7 124.3(6) . .
C7 C6 C5 120.5(6) . .
O7 C6 C5 115.1(5) . .
C2 C7 C6 119.4(6) . .
C2 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
O7 C8 C9 106.5(5) . .
O7 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O7 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C10 C9 C14 119.4(6) . .
C10 C9 C8 120.0(6) . .
C14 C9 C8 120.5(6) . .
C9 C10 C11 121.6(6) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 117.9(6) . .
C12 C11 C16 121.1(5) . .
C10 C11 C16 121.0(6) . .
C13 C12 C11 120.5(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.8(6) . .
C12 C13 C15 120.4(5) . .
C14 C13 C15 119.8(6) . .
C9 C14 C13 120.7(6) . .
C9 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
O4 C15 O3 119.6(7) . .
O4 C15 C13 120.2(6) . .
O3 C15 C13 120.1(5) . .
O4 C15 Ni1 58.7(4) . 1_456
O3 C15 Ni1 60.9(4) . 1_456
C13 C15 Ni1 178.7(4) . 1_456
O5 C16 O6 126.2(6) . .
O5 C16 C11 117.9(6) . .
O6 C16 C11 115.6(5) . .
C18 C17 N1 108.5(9) . .
C18 C17 H17 125.7 . .
N1 C17 H17 125.7 . .
C17 C18 N2 107.2(8) . .
C17 C18 H18 126.4 . .
N2 C18 H18 126.4 . .
N1 C19 N2 112.4(8) . .
N1 C19 H19 123.8 . .
N2 C19 H19 123.8 . .
N2 C20 C21 112.2(8) . .
N2 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
N2 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C26 119.0(11) . .
C22 C21 C20 124.9(15) . .
C26 C21 C20 116.1(15) . .
C21 C22 C23 122.1(12) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C22 C23 C24 122.5(11) . .
C22 C23 H23 118.8 . .
C24 C23 H23 118.8 . .
C23 C24 C25 117.5(9) . .
C23 C24 C27 122.8(9) . .
C25 C24 C27 119.7(11) . .
C24 C25 C26 117.9(11) . .
C24 C25 H25 121.1 . .
C26 C25 H25 121.1 . .
C21 C26 C25 121.0(11) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
N4 C27 C24 109.1(7) . .
N4 C27 H27A 109.9 . .
C24 C27 H27A 109.9 . .
N4 C27 H27B 109.9 . .
C24 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
N3 C28 N4 112.2(8) . .
N3 C28 H28 123.9 . .
N4 C28 H28 123.9 . .
C30 C29 N3 111.0(9) . .
C30 C29 H29 124.5 . .
N3 C29 H29 124.5 . .
C29 C30 N4 106.0(9) . .
C29 C30 H30 127.0 . .
N4 C30 H30 127.0 . .
N6 C31 N5 111.3(6) . .
N6 C31 H31 124.3 . .
N5 C31 H31 124.3 . .
C33 C32 N5 109.7(6) . .
C33 C32 H32 125.2 . .
N5 C32 H32 125.2 . .
C32 C33 N6 106.3(7) . .
C32 C33 H33 126.8 . .
N6 C33 H33 126.8 . .
N6 C34 C35 110.0(6) . .
N6 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
N6 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C37 C35 C36 118.7(7) 2_575 .
C37 C35 C34 120.9(8) 2_575 .
C36 C35 C34 120.2(7) . .
C35 C36 C37 122.1(7) . .
C35 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C35 C37 C36 119.1(8) 2_575 .
C35 C37 H37 120.4 2_575 .
C36 C37 H37 120.4 . .
C19 N1 C17 105.1(7) . .
C19 N1 Ni2 127.3(5) . .
C17 N1 Ni2 127.3(6) . .
C19 N2 C18 106.7(8) . .
C19 N2 C20 128.9(8) . .
C18 N2 C20 124.4(7) . .
C28 N3 C29 104.3(7) . .
C28 N3 Ni1 128.7(6) . .
C29 N3 Ni1 125.5(5) . .
C28 N4 C30 106.5(7) . .
C28 N4 C27 125.5(8) . .
C30 N4 C27 127.3(8) . .
C31 N5 C32 105.2(6) . .
C31 N5 Ni1 126.1(4) . .
C32 N5 Ni1 127.6(4) . .
C31 N6 C33 107.4(5) . .
C31 N6 C34 126.2(6) . .
C33 N6 C34 126.3(6) . .
C1 O1 Ni2 127.5(5) . .
C15 O3 Ni1 88.3(4) . 1_456
C15 O4 Ni1 90.7(4) . 1_456
C16 O6 Ni1 126.1(4) . 1_556
C6 O7 C8 117.3(5) . .
Ni2 O1W H1A 84(6) . .
Ni2 O1W H1B 66(6) . .
H1A O1W H1B 124(2) . .
Ni1 O2W H2A 99(5) . .
Ni1 O2W H2B 125(5) . .
H2A O2W H2B 123(2) . .
H3A O3W H3B 88(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.031(4) 1_554
Ni1 N5 2.037(5) .
Ni1 O2W 2.043(5) .
Ni1 N3 2.073(6) .
Ni1 O4 2.123(5) 1_654
Ni1 O3 2.171(4) 1_654
Ni1 C15 2.483(8) 1_654
Ni2 O1 2.035(4) .
Ni2 O1 2.035(4) 2_456
Ni2 N1 2.061(6) 2_456
Ni2 N1 2.061(6) .
Ni2 O1W 2.124(7) 2_456
Ni2 O1W 2.124(7) .
Ni2 H1B 1.94(9) .
C1 O2 1.242(8) .
C1 O1 1.290(8) .
C1 C2 1.501(9) .
C2 C3 1.355(9) .
C2 C7 1.366(8) .
C3 C4 1.386(9) .
C3 H3 0.9300 .
C4 C5 1.375(9) .
C4 H4 0.9300 .
C5 C6 1.383(9) .
C5 H5 0.9300 .
C6 C7 1.369(8) .
C6 O7 1.373(7) .
C7 H7 0.9300 .
C8 O7 1.431(7) .
C8 C9 1.516(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.350(9) .
C9 C14 1.370(9) .
C10 C11 1.407(8) .
C10 H10 0.9300 .
C11 C12 1.391(9) .
C11 C16 1.493(9) .
C12 C13 1.365(8) .
C12 H12 0.9300 .
C13 C14 1.390(8) .
C13 C15 1.500(9) .
C14 H14 0.9300 .
C15 O4 1.262(7) .
C15 O3 1.269(7) .
C15 Ni1 2.483(8) 1_456
C16 O5 1.244(7) .
C16 O6 1.259(8) .
C17 C18 1.343(12) .
C17 N1 1.376(9) .
C17 H17 0.9300 .
C18 N2 1.357(12) .
C18 H18 0.9300 .
C19 N1 1.312(10) .
C19 N2 1.315(9) .
C19 H19 0.9300 .
C20 N2 1.484(12) .
C20 C21 1.504(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.295(14) .
C21 C26 1.361(16) .
C22 C23 1.348(13) .
C22 H22 0.9300 .
C23 C24 1.349(13) .
C23 H23 0.9300 .
C24 C25 1.387(12) .
C24 C27 1.492(11) .
C25 C26 1.412(15) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N4 1.487(9) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N3 1.297(9) .
C28 N4 1.343(10) .
C28 H28 0.9300 .
C29 C30 1.335(11) .
C29 N3 1.358(10) .
C29 H29 0.9300 .
C30 N4 1.349(11) .
C30 H30 0.9300 .
C31 N6 1.320(9) .
C31 N5 1.322(7) .
C31 H31 0.9300 .
C32 C33 1.334(9) .
C32 N5 1.372(8) .
C32 H32 0.9300 .
C33 N6 1.369(8) .
C33 H33 0.9300 .
C34 N6 1.472(8) .
C34 C35 1.514(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C37 1.350(9) 2_575
C35 C36 1.363(10) .
C36 C37 1.391(10) .
C36 H36 0.9300 .
C37 C35 1.350(10) 2_575
C37 H37 0.9300 .
O3 Ni1 2.171(4) 1_456
O4 Ni1 2.123(5) 1_456
O6 Ni1 2.031(4) 1_556
O1W H1A 0.849(10) .
O1W H1B 0.848(10) .
O2W H2A 0.852(10) .
O2W H2B 0.853(10) .
O3W H3A 0.852(10) .
O3W H3B 0.852(11) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -148.0(8) . . . .
O1 C1 C2 C3 28.6(11) . . . .
O2 C1 C2 C7 27.2(11) . . . .
O1 C1 C2 C7 -156.1(7) . . . .
C7 C2 C3 C4 -2.1(13) . . . .
C1 C2 C3 C4 172.9(8) . . . .
C2 C3 C4 C5 2.3(13) . . . .
C3 C4 C5 C6 -1.0(13) . . . .
C4 C5 C6 C7 -0.5(12) . . . .
C4 C5 C6 O7 -176.1(7) . . . .
C3 C2 C7 C6 0.7(12) . . . .
C1 C2 C7 C6 -174.5(7) . . . .
O7 C6 C7 C2 175.8(7) . . . .
C5 C6 C7 C2 0.6(11) . . . .
O7 C8 C9 C10 82.9(8) . . . .
O7 C8 C9 C14 -94.4(7) . . . .
C14 C9 C10 C11 0.2(10) . . . .
C8 C9 C10 C11 -177.1(5) . . . .
C9 C10 C11 C12 1.3(9) . . . .
C9 C10 C11 C16 -179.7(6) . . . .
C10 C11 C12 C13 -1.6(9) . . . .
C16 C11 C12 C13 179.4(6) . . . .
C11 C12 C13 C14 0.3(9) . . . .
C11 C12 C13 C15 178.7(6) . . . .
C10 C9 C14 C13 -1.6(10) . . . .
C8 C9 C14 C13 175.8(5) . . . .
C12 C13 C14 C9 1.3(9) . . . .
C15 C13 C14 C9 -177.1(6) . . . .
C12 C13 C15 O4 -1.9(9) . . . .
C14 C13 C15 O4 176.5(5) . . . .
C12 C13 C15 O3 -179.9(6) . . . .
C14 C13 C15 O3 -1.5(9) . . . .
C12 C13 C15 Ni1 -34(23) . . . 1_456
C14 C13 C15 Ni1 144(22) . . . 1_456
C12 C11 C16 O5 9.3(9) . . . .
C10 C11 C16 O5 -169.7(6) . . . .
C12 C11 C16 O6 -175.6(6) . . . .
C10 C11 C16 O6 5.4(9) . . . .
N1 C17 C18 N2 -0.4(13) . . . .
N2 C20 C21 C22 -91.2(15) . . . .
N2 C20 C21 C26 88.1(14) . . . .
C26 C21 C22 C23 1.1(17) . . . .
C20 C21 C22 C23 -179.6(10) . . . .
C21 C22 C23 C24 -3.2(18) . . . .
C22 C23 C24 C25 2.6(16) . . . .
C22 C23 C24 C27 -178.1(9) . . . .
C23 C24 C25 C26 -0.1(15) . . . .
C27 C24 C25 C26 -179.5(9) . . . .
C22 C21 C26 C25 1.4(18) . . . .
C20 C21 C26 C25 -177.9(9) . . . .
C24 C25 C26 C21 -1.8(17) . . . .
C23 C24 C27 N4 100.4(11) . . . .
C25 C24 C27 N4 -80.2(12) . . . .
N3 C29 C30 N4 -0.1(11) . . . .
N5 C32 C33 N6 1.4(9) . . . .
N6 C34 C35 C37 101.5(8) . . . 2_575
N6 C34 C35 C36 -74.1(9) . . . .
C37 C35 C36 C37 2.4(12) 2_575 . . .
C34 C35 C36 C37 178.0(6) . . . .
C35 C36 C37 C35 -2.4(12) . . . 2_575
N2 C19 N1 C17 1.3(11) . . . .
N2 C19 N1 Ni2 -172.9(6) . . . .
C18 C17 N1 C19 -0.5(11) . . . .
C18 C17 N1 Ni2 173.6(7) . . . .
O1 Ni2 N1 C19 -159.0(8) . . . .
O1 Ni2 N1 C19 21.0(8) 2_456 . . .
N1 Ni2 N1 C19 12(100) 2_456 . . .
O1W Ni2 N1 C19 -66.9(8) 2_456 . . .
O1W Ni2 N1 C19 113.1(8) . . . .
O1 Ni2 N1 C17 28.1(7) . . . .
O1 Ni2 N1 C17 -151.9(7) 2_456 . . .
N1 Ni2 N1 C17 -161(100) 2_456 . . .
O1W Ni2 N1 C17 120.2(7) 2_456 . . .
O1W Ni2 N1 C17 -59.8(7) . . . .
N1 C19 N2 C18 -1.5(13) . . . .
N1 C19 N2 C20 178.1(11) . . . .
C17 C18 N2 C19 1.1(14) . . . .
C17 C18 N2 C20 -178.5(11) . . . .
C21 C20 N2 C19 1(2) . . . .
C21 C20 N2 C18 -179.2(13) . . . .
N4 C28 N3 C29 -0.9(9) . . . .
N4 C28 N3 Ni1 -167.2(5) . . . .
C30 C29 N3 C28 0.6(10) . . . .
C30 C29 N3 Ni1 167.5(6) . . . .
O6 Ni1 N3 C28 139.9(7) 1_554 . . .
N5 Ni1 N3 C28 56(4) . . . .
O2W Ni1 N3 C28 -122.8(7) . . . .
O4 Ni1 N3 C28 -21.0(7) 1_654 . . .
O3 Ni1 N3 C28 40.2(7) 1_654 . . .
C15 Ni1 N3 C28 9.5(7) 1_654 . . .
O6 Ni1 N3 C29 -23.7(7) 1_554 . . .
N5 Ni1 N3 C29 -108(4) . . . .
O2W Ni1 N3 C29 73.6(7) . . . .
O4 Ni1 N3 C29 175.3(7) 1_654 . . .
O3 Ni1 N3 C29 -123.5(7) 1_654 . . .
C15 Ni1 N3 C29 -154.2(7) 1_654 . . .
N3 C28 N4 C30 0.8(10) . . . .
N3 C28 N4 C27 171.7(8) . . . .
C29 C30 N4 C28 -0.4(11) . . . .
C29 C30 N4 C27 -171.1(8) . . . .
C24 C27 N4 C28 145.6(9) . . . .
C24 C27 N4 C30 -45.4(13) . . . .
N6 C31 N5 C32 1.0(8) . . . .
N6 C31 N5 Ni1 -167.6(5) . . . .
C33 C32 N5 C31 -1.5(8) . . . .
C33 C32 N5 Ni1 166.9(5) . . . .
O6 Ni1 N5 C31 -54.2(6) 1_554 . . .
O2W Ni1 N5 C31 -151.5(6) . . . .
N3 Ni1 N5 C31 30(4) . . . .
O4 Ni1 N5 C31 106.8(6) 1_654 . . .
O3 Ni1 N5 C31 45.5(6) 1_654 . . .
C15 Ni1 N5 C31 76.3(6) 1_654 . . .
O6 Ni1 N5 C32 139.7(6) 1_554 . . .
O2W Ni1 N5 C32 42.4(6) . . . .
N3 Ni1 N5 C32 -137(4) . . . .
O4 Ni1 N5 C32 -59.3(6) 1_654 . . .
O3 Ni1 N5 C32 -120.6(6) 1_654 . . .
C15 Ni1 N5 C32 -89.8(6) 1_654 . . .
N5 C31 N6 C33 -0.2(8) . . . .
N5 C31 N6 C34 179.9(6) . . . .
C32 C33 N6 C31 -0.8(8) . . . .
C32 C33 N6 C34 179.1(7) . . . .
C35 C34 N6 C31 114.9(8) . . . .
C35 C34 N6 C33 -65.0(10) . . . .
O2 C1 O1 Ni2 -0.5(12) . . . .
C2 C1 O1 Ni2 -177.0(5) . . . .
O1 Ni2 O1 C1 111(100) 2_456 . . .
N1 Ni2 O1 C1 -60.5(7) 2_456 . . .
N1 Ni2 O1 C1 119.5(7) . . . .
O1W Ni2 O1 C1 26.9(7) 2_456 . . .
O1W Ni2 O1 C1 -153.1(7) . . . .
O4 C15 O3 Ni1 1.2(6) . . . 1_456
C13 C15 O3 Ni1 179.2(5) . . . 1_456
O3 C15 O4 Ni1 -1.2(6) . . . 1_456
C13 C15 O4 Ni1 -179.2(5) . . . 1_456
O5 C16 O6 Ni1 -3.3(10) . . . 1_556
C11 C16 O6 Ni1 -177.8(4) . . . 1_556
C7 C6 O7 C8 -5.3(10) . . . .
C5 C6 O7 C8 170.2(7) . . . .
C9 C8 O7 C6 -170.3(6) . . . .
