#------------------------------------------------------------------------------
#$Date: 2021-12-03 11:45:35 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565495.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_1565495
loop_
_publ_author_name
'Hu, Dong-Cheng'
'Wu, Ya-Jun'
'Sun, Jing'
'Shang, Ke-Xia'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Five coordination polymers based on two asymmetric Semi-rigid carboxylate
 organic ligands and N-donor 4, 4′-di (1H-imidazol-1-yl)-1,
 1′-biphenyl ligand: Solvent-induced synthesis, crystal structures,
 magnetic and dye absorption properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119356
_journal_paper_doi               10.1016/j.ica.2019.119356
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C86 H60 N12 Ni3 O16, 4(H2 O)'
_chemical_formula_sum            'C86 H68 N12 Ni3 O20'
_chemical_formula_weight         1765.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 118.3964(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.686(3)
_cell_length_b                   10.0855(8)
_cell_length_c                   23.4560(18)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_cell_volume                     7634.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0412
_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)+(0.0518P)²+16.7124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5575
_reflns_number_total             6712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119356.cif
_cod_data_source_block           4
_cod_original_cell_volume        7634.3(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565495
_shelx_shelxl_version_number     2018/3
_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   0.867
_shelx_estimated_absorpt_t_max   0.930
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'
'-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.03206(8) 0.2187(3) 0.20760(14) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.04484(8) 0.3300(3) 0.17959(14) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.06403(8) 0.4408(3) 0.21706(14) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.067784 0.447064 0.259071 0.021 Uiso 1 1 calc R U . . .
C4 C 0.07766(8) 0.5427(3) 0.19171(14) 0.0157(6) Uani 1 1 d . . . . .
H4 H 0.090609 0.616702 0.216909 0.019 Uiso 1 1 calc R U . . .
C5 C 0.07198(8) 0.5341(3) 0.12940(13) 0.0147(6) Uani 1 1 d . . . . .
C6 C 0.05066(8) 0.4258(3) 0.09007(14) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.03743(8) 0.3246(3) 0.11535(14) 0.0160(6) Uani 1 1 d . . . . .
H7 H 0.023494 0.252309 0.089531 0.019 Uiso 1 1 calc R U . . .
C8 C 0.10622(9) 0.7400(3) 0.13508(14) 0.0155(6) Uani 1 1 d . . . . .
C9 C 0.14948(8) 0.7399(3) 0.17060(13) 0.0129(6) Uani 1 1 d . . . . .
C10 C 0.08314(9) 0.8531(3) 0.12651(15) 0.0191(7) Uani 1 1 d . . . . .
H10 H 0.054402 0.850190 0.102378 0.023 Uiso 1 1 calc R U . . .
C11 C 0.17285(8) 0.6133(3) 0.17788(13) 0.0138(6) Uani 1 1 d . . . . .
C12 C 0.06046(9) -0.4644(3) 0.36874(14) 0.0197(7) Uani 1 1 d . . . . .
H12 H 0.032955 -0.436886 0.347711 0.024 Uiso 1 1 calc R U . . .
C13 C 0.09120(9) -0.3842(3) 0.36868(14) 0.0167(6) Uani 1 1 d . . . . .
C14 C 0.13218(9) -0.4263(3) 0.39937(14) 0.0202(7) Uani 1 1 d . . . . .
H14 H 0.152834 -0.373008 0.399233 0.024 Uiso 1 1 calc R U . . .
C15 C 0.10404(9) -0.1884(3) 0.31435(14) 0.0207(7) Uani 1 1 d . . . . .
H15 H 0.129687 -0.212460 0.318601 0.025 Uiso 1 1 calc R U . . .
C16 C 0.08206(9) -0.0773(3) 0.28578(15) 0.0202(7) Uani 1 1 d . . . . .
H16 H 0.090423 -0.011109 0.266889 0.024 Uiso 1 1 calc R U . . .
C17 C 0.04571(9) -0.1870(3) 0.31918(14) 0.0173(6) Uani 1 1 d . . . . .
H17 H 0.024534 -0.212437 0.327999 0.021 Uiso 1 1 calc R U . . .
C18 C 0.21892(8) 0.1839(3) 0.31585(13) 0.0139(6) Uani 1 1 d . . . . .
H18 H 0.244482 0.155459 0.321229 0.017 Uiso 1 1 calc R U . . .
C19 C 0.16273(9) 0.2020(3) 0.32685(16) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.142804 0.189684 0.340173 0.027 Uiso 1 1 calc R U . . .
C20 C 0.16116(9) 0.2887(3) 0.28204(15) 0.0212(7) Uani 1 1 d . . . . .
H20 H 0.139592 0.347726 0.259207 0.025 Uiso 1 1 calc R U . . .
C21 C 0.21514(9) 0.0280(3) 0.39465(14) 0.0160(6) Uani 1 1 d . . . . .
C22 C 0.25107(10) -0.0356(3) 0.40748(17) 0.0292(8) Uani 1 1 d . . . . .
H22 H 0.266640 -0.005714 0.388265 0.035 Uiso 1 1 calc R U . . .
C23 C 0.26458(10) -0.1431(3) 0.44836(16) 0.0253(7) Uani 1 1 d . . . . .
H23 H 0.289081 -0.184730 0.455854 0.030 Uiso 1 1 calc R U . . .
C24 C 0.24300(9) -0.1911(3) 0.47864(14) 0.0172(6) Uani 1 1 d . . . . .
C25 C 0.20672(13) -0.1247(4) 0.4651(2) 0.0426(11) Uani 1 1 d . . . . .
H25 H 0.191085 -0.154090 0.484271 0.051 Uiso 1 1 calc R U . . .
C26 C 0.19290(12) -0.0166(4) 0.4243(2) 0.0417(10) Uani 1 1 d . . . . .
H26 H 0.168559 0.026092 0.416804 0.050 Uiso 1 1 calc R U . . .
C27 C 0.13860(9) 0.3459(3) 0.07473(14) 0.0175(6) Uani 1 1 d . . . . .
H27 H 0.128378 0.431591 0.071202 0.021 Uiso 1 1 calc R U . . .
C28 C 0.12281(9) 0.2525(3) 0.02787(14) 0.0190(7) Uani 1 1 d . . . . .
H28 H 0.100241 0.262050 -0.013229 0.023 Uiso 1 1 calc R U . . .
C29 C 0.17639(8) 0.1715(3) 0.11392(13) 0.0149(6) Uani 1 1 d . . . . .
H29 H 0.196966 0.113797 0.141707 0.018 Uiso 1 1 calc R U . . .
C30 C 0.13929(9) 0.0123(3) 0.02219(13) 0.0159(6) Uani 1 1 d . . . . .
C31 C 0.16745(9) -0.0910(3) 0.04981(14) 0.0188(6) Uani 1 1 d . . . . .
H31 H 0.192033 -0.077508 0.087961 0.023 Uiso 1 1 calc R U . . .
C32 C 0.15864(10) -0.2139(3) 0.02016(14) 0.0212(7) Uani 1 1 d . . . . .
H32 H 0.177380 -0.282945 0.039075 0.025 Uiso 1 1 calc R U . . .
C33 C 0.12216(9) -0.2367(3) -0.03770(14) 0.0178(6) Uani 1 1 d . . . . .
C34 C 0.09535(9) -0.1310(3) -0.06537(16) 0.0246(7) Uani 1 1 d . . . . .
H34 H 0.071399 -0.143021 -0.104612 0.029 Uiso 1 1 calc R U . . .
C35 C 0.10352(9) -0.0076(3) -0.03569(15) 0.0232(7) Uani 1 1 d . . . . .
H35 H 0.084922 0.061751 -0.054762 0.028 Uiso 1 1 calc R U . . .
C36 C 0.11210(9) -0.3697(3) -0.06852(14) 0.0180(6) Uani 1 1 d . . . . .
C37 C 0.14197(9) -0.4519(3) -0.06988(14) 0.0193(6) Uani 1 1 d . . . . .
H37 H 0.169466 -0.424304 -0.049454 0.023 Uiso 1 1 calc R U . . .
C38 C 0.07097(9) -0.4144(3) -0.09969(15) 0.0214(7) Uani 1 1 d . . . . .
H38 H 0.050340 -0.361637 -0.099177 0.026 Uiso 1 1 calc R U . . .
C39 C 0.28409(9) 0.3686(3) 0.26803(13) 0.0136(6) Uani 1 1 d . . . . .
C40 C 0.33074(8) 0.3606(3) 0.30355(13) 0.0130(6) Uani 1 1 d . . . . .
C41 C 0.35392(9) 0.4750(3) 0.31131(13) 0.0154(6) Uani 1 1 d . . . . .
H41 H 0.340561 0.554490 0.293269 0.019 Uiso 1 1 calc R U . . .
C42 C 0.39708(9) 0.4708(3) 0.34604(14) 0.0185(6) Uani 1 1 d . . . . .
H42 H 0.412490 0.547106 0.350692 0.022 Uiso 1 1 calc R U . . .
C43 C 0.02089(9) 0.3249(3) -0.01356(14) 0.0218(7) Uani 1 1 d . . . . .
H43A H 0.035512 0.242841 0.002372 0.033 Uiso 1 1 calc R U . . .
H43B H 0.016628 0.340621 -0.056666 0.033 Uiso 1 1 calc R U . . .
H43C H -0.005430 0.320005 -0.014188 0.033 Uiso 1 1 calc R U . . .
N1 N 0.04560(7) -0.0771(2) 0.28894(11) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.08057(7) -0.2585(2) 0.33583(11) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.19625(7) 0.2768(2) 0.27502(11) 0.0144(5) Uani 1 1 d . . . . .
N4 N 0.20005(7) 0.1349(2) 0.34916(12) 0.0166(5) Uani 1 1 d . . . . .
N5 N 0.17215(7) 0.2947(2) 0.12851(11) 0.0139(5) Uani 1 1 d . . . . .
N6 N 0.14680(7) 0.1395(2) 0.05299(11) 0.0144(5) Uani 1 1 d . . . . .
Ni1 Ni 0.20857(2) 0.38368(3) 0.21373(2) 0.01135(11) Uani 1 1 d . . . . .
Ni2 Ni 0.000000 0.06303(5) 0.250000 0.01378(13) Uani 1 2 d S T P . .
O1 O 0.04268(6) 0.2177(2) 0.26720(10) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.00967(6) 0.1238(2) 0.17139(10) 0.0186(5) Uani 1 1 d . . . . .
O3 O 0.04466(6) 0.4309(2) 0.02784(9) 0.0179(4) Uani 1 1 d . . . . .
O4 O 0.16923(6) 0.52386(19) 0.21281(9) 0.0151(4) Uani 1 1 d . . . . .
O5 O 0.19380(6) 0.5988(2) 0.14973(10) 0.018 Uani 1 1 d . . . . .
O6 O 0.26279(6) 0.2818(2) 0.22726(9) 0.0165(4) Uani 1 1 d . . . . .
O7 O 0.26672(6) 0.4639(2) 0.28042(10) 0.0182(5) Uani 1 1 d . . . . .
O8 O 0.08646(6) 0.62463(19) 0.10128(9) 0.0165(4) Uani 1 1 d . . . . .
O9 O 0.19014(8) 0.6558(3) 0.33433(12) 0.0364(6) Uani 1 1 d . . . . .
H9A H 0.180237 0.598096 0.301478 0.044 Uiso 1 1 d R U . . .
H9B H 0.209037 0.701096 0.328078 0.044 Uiso 1 1 d R U . . .
O10 O 0.99065(9) -0.0109(4) 0.05644(19) 0.0984(16) Uani 1 1 d . . . . .
H10A H 0.994910 0.039058 0.092137 0.118 Uiso 1 1 d R U . . .
H10B H 0.974810 0.032958 0.032737 0.118 Uiso 1 1 d R U . . .
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 C1 O2 119.4(3) . .
O1 C1 C2 120.0(3) . .
O2 C1 C2 120.5(3) . .
O1 C1 Ni2 59.84(15) . .
O2 C1 Ni2 60.61(15) . .
C2 C1 Ni2 169.1(2) . .
C3 C2 C7 119.6(3) . .
C3 C2 C1 120.0(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
O8 C5 C4 124.8(3) . .
O8 C5 C6 115.1(2) . .
C4 C5 C6 120.2(3) . .
O3 C6 C7 125.1(3) . .
O3 C6 C5 115.4(3) . .
C7 C6 C5 119.6(3) . .
C6 C7 C2 120.4(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C10 C8 C9 122.2(3) . .
C10 C8 O8 119.2(2) . .
C9 C8 O8 118.2(2) . .
C8 C9 C40 117.7(3) . 4
C8 C9 C11 119.5(2) . .
C40 C9 C11 122.7(2) 4 .
C8 C10 C42 119.6(3) . 4
C8 C10 H10 120.2 . .
C42 C10 H10 120.2 4 .
O5 C11 O4 122.9(3) . .
O5 C11 C9 120.4(3) . .
O4 C11 C9 116.7(2) . .
C38 C12 C13 119.7(3) 6_546 .
C38 C12 H12 120.2 6_546 .
C13 C12 H12 120.2 . .
C12 C13 C14 120.1(3) . .
C12 C13 N2 120.1(3) . .
C14 C13 N2 119.9(3) . .
C37 C14 C13 119.4(3) 6_546 .
C37 C14 H14 120.3 6_546 .
C13 C14 H14 120.3 . .
C16 C15 N2 106.0(3) . .
C16 C15 H15 127.0 . .
N2 C15 H15 127.0 . .
C15 C16 N1 109.8(3) . .
C15 C16 H16 125.1 . .
N1 C16 H16 125.1 . .
N1 C17 N2 111.4(3) . .
N1 C17 H17 124.3 . .
N2 C17 H17 124.3 . .
N3 C18 N4 111.0(2) . .
N3 C18 H18 124.5 . .
N4 C18 H18 124.5 . .
C20 C19 N4 106.2(3) . .
C20 C19 H19 126.9 . .
N4 C19 H19 126.9 . .
C19 C20 N3 110.0(3) . .
C19 C20 H20 125.0 . .
N3 C20 H20 125.0 . .
C22 C21 C26 118.5(3) . .
C22 C21 N4 120.6(3) . .
C26 C21 N4 120.8(3) . .
C21 C22 C23 121.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C24 122.1(3) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C25 115.8(3) . .
C23 C24 C24 122.1(3) . 7_546
C25 C24 C24 122.0(3) . 7_546
C26 C25 C24 122.5(3) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C21 C26 C25 120.0(3) . .
C21 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 N5 109.5(3) . .
C28 C27 H27 125.2 . .
N5 C27 H27 125.2 . .
C27 C28 N6 106.7(2) . .
C27 C28 H28 126.7 . .
N6 C28 H28 126.7 . .
N5 C29 N6 111.3(2) . .
N5 C29 H29 124.4 . .
N6 C29 H29 124.4 . .
C35 C30 C31 119.7(3) . .
C35 C30 N6 119.4(3) . .
C31 C30 N6 120.9(2) . .
C32 C31 C30 119.5(3) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 121.5(3) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 117.8(3) . .
C34 C33 C36 120.7(3) . .
C32 C33 C36 121.5(3) . .
C33 C34 C35 121.3(3) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C30 C35 C34 120.1(3) . .
C30 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C37 C36 C38 117.5(3) . .
C37 C36 C33 122.4(3) . .
C38 C36 C33 120.1(3) . .
C14 C37 C36 122.1(3) 6_545 .
C14 C37 H37 119.0 6_545 .
C36 C37 H37 119.0 . .
C12 C38 C36 121.3(3) 6_545 .
C12 C38 H38 119.4 6_545 .
C36 C38 H38 119.4 . .
O6 C39 O7 120.4(2) . .
O6 C39 C40 121.0(2) . .
O7 C39 C40 118.6(2) . .
O6 C39 Ni1 60.40(14) . .
O7 C39 Ni1 60.03(14) . .
C40 C39 Ni1 178.2(2) . .
C41 C40 C9 120.4(2) . 4_545
C41 C40 C39 119.3(2) . .
C9 C40 C39 120.3(2) 4_545 .
C40 C41 C42 120.3(3) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C10 C42 C41 119.8(3) 4_545 .
C10 C42 H42 120.1 4_545 .
C41 C42 H42 120.1 . .
O3 C43 H43A 109.5 . .
O3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C17 N1 C16 105.9(2) . .
C17 N1 Ni2 128.0(2) . .
C16 N1 Ni2 126.0(2) . .
C17 N2 C15 106.8(2) . .
C17 N2 C13 127.0(2) . .
C15 N2 C13 126.1(2) . .
C18 N3 C20 106.1(2) . .
C18 N3 Ni1 128.51(19) . .
C20 N3 Ni1 125.36(19) . .
C18 N4 C19 106.7(2) . .
C18 N4 C21 125.5(2) . .
C19 N4 C21 127.7(2) . .
C29 N5 C27 106.3(2) . .
C29 N5 Ni1 125.05(19) . .
C27 N5 Ni1 128.7(2) . .
C29 N6 C28 106.2(2) . .
C29 N6 C30 127.4(2) . .
C28 N6 C30 126.1(2) . .
N5 Ni1 N3 101.66(10) . .
N5 Ni1 O4 99.72(9) . .
N3 Ni1 O4 88.87(9) . .
N5 Ni1 O7 149.87(9) . .
N3 Ni1 O7 99.59(9) . .
O4 Ni1 O7 101.82(8) . .
N5 Ni1 O6 93.72(8) . .
N3 Ni1 O6 98.43(9) . .
O4 Ni1 O6 163.11(8) . .
O7 Ni1 O6 62.06(8) . .
N5 Ni1 C39 122.89(9) . .
N3 Ni1 C39 100.28(9) . .
O4 Ni1 C39 132.77(9) . .
O7 Ni1 C39 31.10(8) . .
O6 Ni1 C39 30.96(8) . .
N1 Ni2 N1 92.52(14) 2 .
N1 Ni2 O1 92.90(9) 2 2
N1 Ni2 O1 166.53(9) . 2
N1 Ni2 O1 166.53(9) 2 .
N1 Ni2 O1 92.90(9) . .
O1 Ni2 O1 84.57(11) 2 .
N1 Ni2 O2 104.50(9) 2 .
N1 Ni2 O2 98.51(9) . .
O1 Ni2 O2 92.06(8) 2 .
O1 Ni2 O2 62.48(8) . .
N1 Ni2 O2 98.51(9) 2 2
N1 Ni2 O2 104.50(9) . 2
O1 Ni2 O2 62.48(8) 2 2
O1 Ni2 O2 92.05(8) . 2
O2 Ni2 O2 146.52(11) . 2
N1 Ni2 C1 100.15(9) 2 2
N1 Ni2 C1 135.54(10) . 2
O1 Ni2 C1 31.10(9) 2 2
O1 Ni2 C1 84.49(9) . 2
O2 Ni2 C1 118.67(9) . 2
O2 Ni2 C1 31.74(9) 2 2
N1 Ni2 C1 135.54(10) 2 .
N1 Ni2 C1 100.15(9) . .
O1 Ni2 C1 84.49(9) 2 .
O1 Ni2 C1 31.10(9) . .
O2 Ni2 C1 31.73(9) . .
O2 Ni2 C1 118.67(9) 2 .
C1 Ni2 C1 99.88(14) 2 .
C1 O1 Ni2 89.06(17) . .
C1 O2 Ni2 87.65(17) . .
C6 O3 C43 115.7(2) . .
C11 O4 Ni1 102.24(17) . .
C39 O6 Ni1 88.63(16) . .
C39 O7 Ni1 88.87(16) . .
C5 O8 C8 119.7(2) . .
H9A O9 H9B 102.7 . .
H10A O10 H10B 95.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.260(4) .
C1 O2 1.284(3) .
C1 C2 1.485(4) .
C1 Ni2 2.439(3) .
C2 C3 1.389(4) .
C2 C7 1.399(4) .
C3 C4 1.394(4) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 H4 0.9300 .
C5 O8 1.373(3) .
C5 C6 1.403(4) .
C6 O3 1.370(3) .
C6 C7 1.380(4) .
C7 H7 0.9300 .
C8 C10 1.378(4) .
C8 C9 1.398(4) .
C8 O8 1.400(3) .
C9 C40 1.399(4) 4
C9 C11 1.501(4) .
C10 C42 1.381(4) 4
C10 H10 0.9300 .
C11 O5 1.237(3) .
C11 O4 1.267(3) .
C12 C38 1.386(4) 6_546
C12 C13 1.388(4) .
C12 H12 0.9300 .
C13 C14 1.389(4) .
C13 N2 1.437(4) .
C14 C37 1.383(4) 6_546
C14 H14 0.9300 .
C15 C16 1.357(4) .
C15 N2 1.381(4) .
C15 H15 0.9300 .
C16 N1 1.374(4) .
C16 H16 0.9300 .
C17 N1 1.316(4) .
C17 N2 1.354(4) .
C17 H17 0.9300 .
C18 N3 1.315(4) .
C18 N4 1.360(4) .
C18 H18 0.9300 .
C19 C20 1.347(4) .
C19 N4 1.387(4) .
C19 H19 0.9300 .
C20 N3 1.378(4) .
C20 H20 0.9300 .
C21 C22 1.364(4) .
C21 C26 1.375(4) .
C21 N4 1.430(4) .
C22 C23 1.374(4) .
C22 H22 0.9300 .
C23 C24 1.379(4) .
C23 H23 0.9300 .
C24 C25 1.386(5) .
C24 C24 1.479(6) 7_546
C25 C26 1.378(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.351(4) .
C27 N5 1.377(4) .
C27 H27 0.9300 .
C28 N6 1.388(4) .
C28 H28 0.9300 .
C29 N5 1.318(4) .
C29 N6 1.360(4) .
C29 H29 0.9300 .
C30 C35 1.382(4) .
C30 C31 1.392(4) .
C30 N6 1.433(4) .
C31 C32 1.382(4) .
C31 H31 0.9300 .
C32 C33 1.399(4) .
C32 H32 0.9300 .
C33 C34 1.384(4) .
C33 C36 1.485(4) .
C34 C35 1.387(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.387(4) .
C36 C38 1.402(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O6 1.257(3) .
C39 O7 1.262(3) .
C39 C40 1.508(4) .
C39 Ni1 2.442(3) .
C40 C41 1.393(4) .
C41 C42 1.395(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O3 1.429(4) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
N1 Ni2 2.044(2) .
N3 Ni1 2.013(2) .
N5 Ni1 2.012(2) .
Ni1 O4 2.0131(19) .
Ni1 O7 2.1163(19) .
Ni1 O6 2.1243(19) .
Ni2 O1 2.109(2) 2
Ni2 O1 2.109(2) .
Ni2 O2 2.127(2) .
Ni2 O2 2.127(2) 2
O9 H9A 0.8931 .
O9 H9B 0.8989 .
O10 H10A 0.9248 .
O10 H10B 0.7316 .
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
O1 C1 C2 C3 -8.0(4) . . . .
O2 C1 C2 C3 171.0(3) . . . .
Ni2 C1 C2 C3 78.2(12) . . . .
O1 C1 C2 C7 172.5(3) . . . .
O2 C1 C2 C7 -8.5(4) . . . .
Ni2 C1 C2 C7 -101.4(11) . . . .
C7 C2 C3 C4 -3.3(4) . . . .
C1 C2 C3 C4 177.2(3) . . . .
C2 C3 C4 C5 0.3(4) . . . .
C3 C4 C5 O8 -175.8(2) . . . .
C3 C4 C5 C6 3.1(4) . . . .
O8 C5 C6 O3 -4.7(4) . . . .
C4 C5 C6 O3 176.3(2) . . . .
O8 C5 C6 C7 175.5(2) . . . .
C4 C5 C6 C7 -3.5(4) . . . .
O3 C6 C7 C2 -179.3(3) . . . .
C5 C6 C7 C2 0.5(4) . . . .
C3 C2 C7 C6 2.8(4) . . . .
C1 C2 C7 C6 -177.6(3) . . . .
C10 C8 C9 C40 -1.6(4) . . . 4
O8 C8 C9 C40 171.0(2) . . . 4
C10 C8 C9 C11 -179.7(3) . . . .
O8 C8 C9 C11 -7.1(4) . . . .
C9 C8 C10 C42 -0.4(5) . . . 4
O8 C8 C10 C42 -172.9(3) . . . 4
C8 C9 C11 O5 109.4(3) . . . .
C40 C9 C11 O5 -68.6(4) 4 . . .
C8 C9 C11 O4 -69.4(3) . . . .
C40 C9 C11 O4 112.6(3) 4 . . .
C38 C12 C13 C14 0.9(4) 6_546 . . .
C38 C12 C13 N2 179.7(3) 6_546 . . .
C12 C13 C14 C37 -0.3(4) . . . 6_546
N2 C13 C14 C37 -179.2(3) . . . 6_546
N2 C15 C16 N1 -0.1(3) . . . .
N4 C19 C20 N3 0.7(4) . . . .
C26 C21 C22 C23 0.9(5) . . . .
N4 C21 C22 C23 -176.3(3) . . . .
C21 C22 C23 C24 -0.5(6) . . . .
C22 C23 C24 C25 0.2(5) . . . .
C22 C23 C24 C24 178.4(4) . . . 7_546
C23 C24 C25 C26 -0.4(6) . . . .
C24 C24 C25 C26 -178.6(4) 7_546 . . .
C22 C21 C26 C25 -1.0(6) . . . .
N4 C21 C26 C25 176.2(4) . . . .
C24 C25 C26 C21 0.8(7) . . . .
N5 C27 C28 N6 0.5(3) . . . .
C35 C30 C31 C32 -2.2(4) . . . .
N6 C30 C31 C32 177.7(3) . . . .
C30 C31 C32 C33 0.8(5) . . . .
C31 C32 C33 C34 1.4(5) . . . .
C31 C32 C33 C36 -178.1(3) . . . .
C32 C33 C34 C35 -2.3(5) . . . .
C36 C33 C34 C35 177.3(3) . . . .
C31 C30 C35 C34 1.4(5) . . . .
N6 C30 C35 C34 -178.5(3) . . . .
C33 C34 C35 C30 0.9(5) . . . .
C34 C33 C36 C37 141.6(3) . . . .
C32 C33 C36 C37 -38.9(4) . . . .
C34 C33 C36 C38 -36.1(4) . . . .
C32 C33 C36 C38 143.4(3) . . . .
C38 C36 C37 C14 0.1(4) . . . 6_545
C33 C36 C37 C14 -177.7(3) . . . 6_545
C37 C36 C38 C12 -0.6(5) . . . 6_545
C33 C36 C38 C12 177.2(3) . . . 6_545
O6 C39 C40 C41 136.7(3) . . . .
O7 C39 C40 C41 -43.9(4) . . . .
O6 C39 C40 C9 -44.4(4) . . . 4_545
O7 C39 C40 C9 135.1(3) . . . 4_545
C9 C40 C41 C42 -1.2(4) 4_545 . . .
C39 C40 C41 C42 177.7(3) . . . .
C40 C41 C42 C10 -0.8(4) . . . 4_545
N2 C17 N1 C16 0.0(3) . . . .
N2 C17 N1 Ni2 177.28(18) . . . .
C15 C16 N1 C17 0.1(3) . . . .
C15 C16 N1 Ni2 -177.3(2) . . . .
N1 C17 N2 C15 -0.1(3) . . . .
N1 C17 N2 C13 -179.3(2) . . . .
C16 C15 N2 C17 0.2(3) . . . .
C16 C15 N2 C13 179.3(3) . . . .
C12 C13 N2 C17 20.4(4) . . . .
C14 C13 N2 C17 -160.7(3) . . . .
C12 C13 N2 C15 -158.6(3) . . . .
C14 C13 N2 C15 20.3(4) . . . .
N4 C18 N3 C20 -0.1(3) . . . .
N4 C18 N3 Ni1 179.84(18) . . . .
C19 C20 N3 C18 -0.4(4) . . . .
C19 C20 N3 Ni1 179.7(2) . . . .
N3 C18 N4 C19 0.5(3) . . . .
N3 C18 N4 C21 176.3(3) . . . .
C20 C19 N4 C18 -0.7(3) . . . .
C20 C19 N4 C21 -176.4(3) . . . .
C22 C21 N4 C18 -0.8(5) . . . .
C26 C21 N4 C18 -178.0(3) . . . .
C22 C21 N4 C19 174.2(3) . . . .
C26 C21 N4 C19 -3.0(5) . . . .
N6 C29 N5 C27 -0.5(3) . . . .
N6 C29 N5 Ni1 179.30(17) . . . .
C28 C27 N5 C29 0.0(3) . . . .
C28 C27 N5 Ni1 -179.8(2) . . . .
N5 C29 N6 C28 0.8(3) . . . .
N5 C29 N6 C30 -174.4(3) . . . .
C27 C28 N6 C29 -0.8(3) . . . .
C27 C28 N6 C30 174.5(3) . . . .
C35 C30 N6 C29 168.9(3) . . . .
C31 C30 N6 C29 -11.0(4) . . . .
C35 C30 N6 C28 -5.4(4) . . . .
C31 C30 N6 C28 174.7(3) . . . .
O2 C1 O1 Ni2 -11.6(3) . . . .
C2 C1 O1 Ni2 167.4(2) . . . .
O1 C1 O2 Ni2 11.5(3) . . . .
C2 C1 O2 Ni2 -167.5(2) . . . .
C7 C6 O3 C43 3.4(4) . . . .
C5 C6 O3 C43 -176.5(2) . . . .
O5 C11 O4 Ni1 5.5(3) . . . .
C9 C11 O4 Ni1 -175.74(19) . . . .
O7 C39 O6 Ni1 -0.8(3) . . . .
C40 C39 O6 Ni1 178.6(2) . . . .
O6 C39 O7 Ni1 0.8(3) . . . .
C40 C39 O7 Ni1 -178.6(2) . . . .
C4 C5 O8 C8 -4.4(4) . . . .
C6 C5 O8 C8 176.6(2) . . . .
C10 C8 O8 C5 -92.1(3) . . . .
C9 C8 O8 C5 95.1(3) . . . .
