#------------------------------------------------------------------------------
#$Date: 2021-03-03 12:44:23 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560798.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_1560798
loop_
_publ_author_name
'Fan, Liming'
'Zhao, Li'
'Wang, Jiang'
'Lv, Hongxiao'
'Zhang, Yujuan'
'Hu, Tuoping'
'Zhang, Xiutang'
_publ_section_title
;
 Aromatic 3,5-Di(2′,4′-dicarboxylphenyl)benozoic acid based
 coordination polymers as luminescent sensor for the sensitive detection
 of chromate anions in aqueous solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               195
_journal_paper_doi               10.1016/j.jssc.2018.07.021
_journal_volume                  266
_journal_year                    2018
_chemical_formula_sum            'C82 H60 N12 Ni3 O24'
_chemical_formula_weight         1773.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.9220(10)
_cell_angle_beta                 101.1440(10)
_cell_angle_gamma                109.5620(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3259(4)
_cell_length_b                   12.6968(5)
_cell_length_c                   16.7920(7)
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.833
_cell_measurement_theta_min      2.893
_cell_volume                     1921.15(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34137
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.297
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0622P)²+0.8317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5940
_reflns_number_total             6751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1921.15(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1560798
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 0.32434(3) 0.33170(2) 0.663040(17) 0.02053(10) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 1.0000 0.02750(12) Uani 1 2 d S . .
O11 O 0.36308(16) 0.25599(13) 0.75709(10) 0.0260(3) Uani 1 1 d . . .
H11A H 0.2839 0.2209 0.7680 0.039 Uiso 1 1 d R . .
H11B H 0.4243 0.3100 0.8044 0.039 Uiso 1 1 d R . .
O3 O 0.47678(16) 0.50472(13) 0.74929(10) 0.0275(4) Uani 1 1 d . . .
O10 O 0.52954(17) 0.34997(13) 0.92540(10) 0.0283(4) Uani 1 1 d . . .
O5 O 1.14728(16) 0.33725(14) 0.69565(10) 0.0287(4) Uani 1 1 d . . .
O4 O 0.54532(16) 0.39194(13) 0.66180(10) 0.0263(3) Uani 1 1 d . . .
O6 O 1.08413(17) 0.18232(14) 0.74184(12) 0.0345(4) Uani 1 1 d . . .
O9 O 0.68519(19) 0.31432(15) 1.01585(11) 0.0387(4) Uani 1 1 d . . .
O1 O 1.0122(2) 0.97227(17) 0.76419(18) 0.0605(6) Uani 1 1 d . . .
H1 H 1.0125 1.0352 0.7596 0.091 Uiso 1 1 calc R . .
O2 O 0.7763(2) 0.91682(18) 0.72082(17) 0.0614(6) Uani 1 1 d . . .
O8 O 0.3289(2) -0.13237(15) 0.92585(12) 0.0395(4) Uani 1 1 d . . .
H8 H 0.3105 -0.1916 0.9405 0.059 Uiso 1 1 calc R . .
N1 N 0.2436(2) 1.16472(16) 0.57654(12) 0.0311(5) Uani 1 1 d . . .
N4 N 0.2842(2) 0.41177(17) 0.57448(12) 0.0278(4) Uani 1 1 d . . .
O12 O 0.3955(2) 0.52014(17) 0.89110(11) 0.0444(5) Uani 1 1 d . . .
H12A H 0.3702 0.5780 0.9053 0.067 Uiso 1 1 d R . .
H12B H 0.3203 0.4569 0.8624 0.067 Uiso 1 1 d R . .
N5 N 0.6961(2) 0.60827(18) 0.99882(15) 0.0393(5) Uani 1 1 d . . .
O7 O 0.3341(3) -0.25148(17) 0.80686(16) 0.0664(7) Uani 1 1 d . . .
N3 N 0.2528(2) 0.55139(17) 0.52758(13) 0.0343(5) Uani 1 1 d . . .
C24 C 0.8449(2) 0.44646(19) 0.78076(14) 0.0240(5) Uani 1 1 d . . .
C31 C 0.7226(2) 0.58345(18) 0.75086(14) 0.0229(5) Uani 1 1 d . . .
C22 C 0.7368(2) 0.25479(19) 0.79755(14) 0.0239(5) Uani 1 1 d . . .
C23 C 0.7401(2) 0.36698(19) 0.80296(14) 0.0246(5) Uani 1 1 d . . .
H23 H 0.6710 0.3891 0.8217 0.029 Uiso 1 1 calc R . .
C21 C 0.8475(2) 0.22658(19) 0.77507(14) 0.0258(5) Uani 1 1 d . . .
H21 H 0.8493 0.1534 0.7738 0.031 Uiso 1 1 calc R . .
N2 N 0.2060(3) 0.97751(18) 0.52590(13) 0.0438(6) Uani 1 1 d . . .
C30 C 0.7347(2) 0.69329(19) 0.74399(15) 0.0268(5) Uani 1 1 d . . .
H30 H 0.6517 0.7062 0.7271 0.032 Uiso 1 1 calc R . .
C26 C 0.8472(2) 0.56374(19) 0.77848(14) 0.0249(5) Uani 1 1 d . . .
C33 C 0.5739(2) 0.48693(19) 0.71923(14) 0.0235(5) Uani 1 1 d . . .
C34 C 0.6202(2) 0.15822(19) 0.80980(14) 0.0242(5) Uani 1 1 d . . .
C27 C 0.9801(3) 0.6583(2) 0.80154(18) 0.0353(6) Uani 1 1 d . . .
H27 H 1.0635 0.6486 0.8237 0.042 Uiso 1 1 calc R . .
N6 N 0.8667(2) 0.76818(19) 0.99940(15) 0.0436(6) Uani 1 1 d . . .
C25 C 0.9516(2) 0.4140(2) 0.75625(15) 0.0274(5) Uani 1 1 d . . .
H25 H 1.0217 0.4662 0.7408 0.033 Uiso 1 1 calc R . .
C39 C 0.5608(2) 0.16995(19) 0.87799(14) 0.0244(5) Uani 1 1 d . . .
C41 C 0.5966(2) 0.28795(19) 0.94471(15) 0.0258(5) Uani 1 1 d . . .
C20 C 0.9544(2) 0.30546(19) 0.75469(14) 0.0242(5) Uani 1 1 d . . .
C19 C 1.0706(2) 0.27210(18) 0.72887(14) 0.0246(5) Uani 1 1 d . . .
C28 C 0.9912(3) 0.7658(2) 0.79241(18) 0.0378(6) Uani 1 1 d . . .
H28 H 1.0816 0.8266 0.8068 0.045 Uiso 1 1 calc R . .
C29 C 0.8684(3) 0.7838(2) 0.76192(16) 0.0291(5) Uani 1 1 d . . .
C10 C 0.2878(5) 0.4832(3) 0.4674(2) 0.0856(15) Uani 1 1 d . . .
H10 H 0.2966 0.4931 0.4153 0.103 Uiso 1 1 calc R . .
C15 C 0.7267(3) 0.7138(2) 0.9931(2) 0.0486(7) Uani 1 1 d . . .
H15 H 0.6600 0.7476 0.9857 0.058 Uiso 1 1 calc R . .
C7 C 0.2335(3) 0.6572(2) 0.52538(15) 0.0346(6) Uani 1 1 d . . .
C35 C 0.5756(3) 0.0439(2) 0.75127(16) 0.0319(5) Uani 1 1 d . . .
H35 H 0.6070 0.0352 0.7027 0.038 Uiso 1 1 calc R . .
C2 C 0.1430(5) 1.0055(3) 0.4596(2) 0.0777(13) Uani 1 1 d . . .
H2 H 0.0937 0.9554 0.4033 0.093 Uiso 1 1 calc R . .
C38 C 0.4710(2) 0.0691(2) 0.88975(15) 0.0286(5) Uani 1 1 d . . .
H38 H 0.4329 0.0774 0.9356 0.034 Uiso 1 1 calc R . .
C3 C 0.2647(3) 1.0757(2) 0.59426(16) 0.0359(6) Uani 1 1 d . . .
H3 H 0.3148 1.0804 0.6483 0.043 Uiso 1 1 calc R . .
C36 C 0.4871(3) -0.0553(2) 0.76337(17) 0.0348(6) Uani 1 1 d . . .
H36 H 0.4609 -0.1299 0.7240 0.042 Uiso 1 1 calc R . .
C6 C 0.2785(4) 0.7087(3) 0.4670(2) 0.0594(9) Uani 1 1 d . . .
H6 H 0.3166 0.6731 0.4280 0.071 Uiso 1 1 calc R . .
C37 C 0.4370(2) -0.0438(2) 0.83461(16) 0.0300(5) Uani 1 1 d . . .
C12 C 0.2525(3) 0.5040(2) 0.59031(16) 0.0374(6) Uani 1 1 d . . .
H12 H 0.2318 0.5339 0.6403 0.045 Uiso 1 1 calc R . .
C32 C 0.8782(3) 0.8968(2) 0.74726(17) 0.0356(6) Uani 1 1 d . . .
C11 C 0.3073(5) 0.3992(3) 0.4969(2) 0.0696(11) Uani 1 1 d . . .
H11 H 0.3330 0.3406 0.4682 0.084 Uiso 1 1 calc R . .
C4 C 0.2120(3) 0.8660(2) 0.52441(16) 0.0410(7) Uani 1 1 d . . .
C5 C 0.2667(4) 0.8137(3) 0.4668(2) 0.0620(10) Uani 1 1 d . . .
H5 H 0.2962 0.8488 0.4271 0.074 Uiso 1 1 calc R . .
C8 C 0.1754(3) 0.7084(2) 0.58209(19) 0.0452(7) Uani 1 1 d . . .
H8A H 0.1431 0.6722 0.6206 0.054 Uiso 1 1 calc R . .
C9 C 0.1648(4) 0.8139(3) 0.58208(19) 0.0490(7) Uani 1 1 d . . .
H9 H 0.1260 0.8494 0.6207 0.059 Uiso 1 1 calc R . .
C13 C 0.8226(3) 0.5925(2) 1.00860(19) 0.0441(7) Uani 1 1 d . . .
H13 H 0.8339 0.5248 1.0143 0.053 Uiso 1 1 calc R . .
C14 C 0.9278(3) 0.6901(2) 1.00872(19) 0.0470(7) Uani 1 1 d . . .
H14 H 1.0234 0.7020 1.0141 0.056 Uiso 1 1 calc R . .
C16 C 0.9345(3) 0.8857(2) 0.99880(18) 0.0436(7) Uani 1 1 d . . .
C17 C 1.0800(3) 0.9496(3) 1.0410(2) 0.0518(7) Uani 1 1 d . . .
H17 H 1.1337 0.9154 1.0684 0.062 Uiso 1 1 calc R . .
C1 C 0.1662(4) 1.1196(3) 0.49167(19) 0.0658(11) Uani 1 1 d . . .
H1A H 0.1341 1.1622 0.4605 0.079 Uiso 1 1 calc R . .
C40 C 0.3615(3) -0.1536(2) 0.85279(18) 0.0364(6) Uani 1 1 d . . .
C18 C 1.1449(3) 1.0646(2) 1.0421(2) 0.0529(8) Uani 1 1 d . . .
H18 H 1.2425 1.1084 1.0707 0.063 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
O5 Ni1 N1 101.44(8) 1_455 1_545
O5 Ni1 N4 89.20(7) 1_455 .
N1 Ni1 N4 95.76(8) 1_545 .
O5 Ni1 O11 88.87(6) 1_455 .
N1 Ni1 O11 86.46(7) 1_545 .
N4 Ni1 O11 177.31(7) . .
O5 Ni1 O4 158.53(6) 1_455 .
N1 Ni1 O4 100.03(7) 1_545 .
N4 Ni1 O4 88.39(7) . .
O11 Ni1 O4 92.73(6) . .
O5 Ni1 O3 97.76(6) 1_455 .
N1 Ni1 O3 160.57(7) 1_545 .
N4 Ni1 O3 87.46(7) . .
O11 Ni1 O3 90.95(6) . .
O4 Ni1 O3 60.82(6) . .
O5 Ni1 C33 128.36(7) 1_455 .
N1 Ni1 C33 130.17(8) 1_545 .
N4 Ni1 C33 87.53(7) . .
O11 Ni1 C33 92.20(6) . .
O4 Ni1 C33 30.20(6) . .
O3 Ni1 C33 30.62(6) . .
N5 Ni2 N5 180.0 2_667 .
N5 Ni2 O12 87.85(9) 2_667 .
N5 Ni2 O12 92.15(9) . .
N5 Ni2 O12 92.15(9) 2_667 2_667
N5 Ni2 O12 87.85(9) . 2_667
O12 Ni2 O12 180.000(1) . 2_667
N5 Ni2 O10 89.07(7) 2_667 2_667
N5 Ni2 O10 90.93(7) . 2_667
O12 Ni2 O10 88.00(7) . 2_667
O12 Ni2 O10 92.00(7) 2_667 2_667
N5 Ni2 O10 90.93(7) 2_667 .
N5 Ni2 O10 89.07(7) . .
O12 Ni2 O10 92.00(7) . .
O12 Ni2 O10 88.00(7) 2_667 .
O10 Ni2 O10 180.000(1) 2_667 .
C33 O3 Ni1 88.97(13) . .
C41 O10 Ni2 133.50(15) . .
C19 O5 Ni1 128.62(14) . 1_655
C33 O4 Ni1 89.64(13) . .
C3 N1 C1 104.7(2) . .
C3 N1 Ni1 123.81(16) . 1_565
C1 N1 Ni1 131.47(17) . 1_565
C12 N4 C11 104.5(2) . .
C12 N4 Ni1 123.97(16) . .
C11 N4 Ni1 130.54(17) . .
C15 N5 C13 105.6(2) . .
C15 N5 Ni2 124.6(2) . .
C13 N5 Ni2 129.71(17) . .
C12 N3 C10 105.2(2) . .
C12 N3 C7 128.7(2) . .
C10 N3 C7 125.9(2) . .
C23 C24 C25 118.8(2) . .
C23 C24 C26 123.58(19) . .
C25 C24 C26 117.58(19) . .
C30 C31 C26 120.0(2) . .
C30 C31 C33 116.96(19) . .
C26 C31 C33 122.78(19) . .
C23 C22 C21 118.4(2) . .
C23 C22 C34 125.39(19) . .
C21 C22 C34 116.10(19) . .
C24 C23 C22 121.1(2) . .
C20 C21 C22 121.1(2) . .
C3 N2 C2 106.6(2) . .
C3 N2 C4 125.4(2) . .
C2 N2 C4 127.9(2) . .
C29 C30 C31 121.2(2) . .
C27 C26 C31 117.8(2) . .
C27 C26 C24 118.5(2) . .
C31 C26 C24 123.7(2) . .
O4 C33 O3 120.6(2) . .
O4 C33 C31 120.29(19) . .
O3 C33 C31 119.09(19) . .
O4 C33 Ni1 60.16(11) . .
O3 C33 Ni1 60.41(11) . .
C31 C33 Ni1 177.60(15) . .
C39 C34 C35 117.7(2) . .
C39 C34 C22 125.8(2) . .
C35 C34 C22 116.32(19) . .
C28 C27 C26 121.8(2) . .
C15 N6 C14 106.5(2) . .
C15 N6 C16 125.4(3) . .
C14 N6 C16 128.1(2) . .
C20 C25 C24 120.9(2) . .
C38 C39 C34 119.6(2) . .
C38 C39 C41 116.97(19) . .
C34 C39 C41 123.33(19) . .
O9 C41 O10 124.9(2) . .
O9 C41 C39 117.54(19) . .
O10 C41 C39 117.5(2) . .
C21 C20 C25 119.5(2) . .
C21 C20 C19 120.17(19) . .
C25 C20 C19 120.34(19) . .
O5 C19 O6 125.0(2) . .
O5 C19 C20 116.65(18) . .
O6 C19 C20 118.37(19) . .
C27 C28 C29 120.3(2) . .
C28 C29 C30 118.7(2) . .
C28 C29 C32 121.2(2) . .
C30 C29 C32 120.1(2) . .
C11 C10 N3 107.2(3) . .
N5 C15 N6 111.8(3) . .
C8 C7 C6 120.5(2) . .
C8 C7 N3 120.7(2) . .
C6 C7 N3 118.7(2) . .
C36 C35 C34 122.2(2) . .
C1 C2 N2 106.2(3) . .
C37 C38 C39 121.6(2) . .
N1 C3 N2 112.1(2) . .
C35 C36 C37 119.7(2) . .
C7 C6 C5 119.4(3) . .
C36 C37 C38 118.9(2) . .
C36 C37 C40 117.8(2) . .
C38 C37 C40 123.0(2) . .
N4 C12 N3 113.1(2) . .
O2 C32 O1 123.0(2) . .
O2 C32 C29 124.0(2) . .
O1 C32 C29 113.0(2) . .
C10 C11 N4 110.0(2) . .
C5 C4 C9 120.7(2) . .
C5 C4 N2 119.6(3) . .
C9 C4 N2 119.7(2) . .
C4 C5 C6 120.1(3) . .
C7 C8 C9 119.9(3) . .
C4 C9 C8 119.4(3) . .
C14 C13 N5 109.6(2) . .
C13 C14 N6 106.5(3) . .
C18 C16 C17 120.5(3) 2_777 .
C18 C16 N6 120.0(3) 2_777 .
C17 C16 N6 119.5(3) . .
C18 C17 C16 119.4(3) . .
C2 C1 N1 110.4(2) . .
O7 C40 O8 123.1(2) . .
O7 C40 C37 123.9(2) . .
O8 C40 C37 113.0(2) . .
C16 C18 C17 120.1(3) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.0254(15) 1_455
Ni1 N1 2.0411(19) 1_545
Ni1 N4 2.0467(18) .
Ni1 O11 2.0790(15) .
Ni1 O4 2.1562(15) .
Ni1 O3 2.1618(16) .
Ni1 C33 2.486(2) .
Ni2 N5 2.038(2) 2_667
Ni2 N5 2.038(2) .
Ni2 O12 2.0546(18) .
Ni2 O12 2.0546(18) 2_667
Ni2 O10 2.1632(15) 2_667
Ni2 O10 2.1632(15) .
O3 C33 1.266(3) .
O10 C41 1.268(3) .
O5 C19 1.256(3) .
O5 Ni1 2.0254(15) 1_655
O4 C33 1.250(3) .
O6 C19 1.257(3) .
O9 C41 1.247(3) .
O1 C32 1.320(3) .
O2 C32 1.193(3) .
O8 C40 1.324(3) .
N1 C3 1.310(3) .
N1 C1 1.363(3) .
N1 Ni1 2.0411(19) 1_565
N4 C12 1.299(3) .
N4 C11 1.352(3) .
N5 C15 1.302(3) .
N5 C13 1.372(4) .
O7 C40 1.199(3) .
N3 C12 1.333(3) .
N3 C10 1.353(4) .
N3 C7 1.430(3) .
C24 C23 1.391(3) .
C24 C25 1.396(3) .
C24 C26 1.491(3) .
C31 C30 1.393(3) .
C31 C26 1.404(3) .
C31 C33 1.501(3) .
C22 C23 1.394(3) .
C22 C21 1.398(3) .
C22 C34 1.491(3) .
C21 C20 1.382(3) .
N2 C3 1.332(3) .
N2 C2 1.362(4) .
N2 C4 1.432(3) .
C30 C29 1.389(3) .
C26 C27 1.394(3) .
C34 C39 1.400(3) .
C34 C35 1.405(3) .
C27 C28 1.379(3) .
N6 C15 1.347(4) .
N6 C14 1.365(4) .
N6 C16 1.424(3) .
C25 C20 1.383(3) .
C39 C38 1.391(3) .
C39 C41 1.516(3) .
C20 C19 1.503(3) .
C28 C29 1.386(3) .
C29 C32 1.487(3) .
C10 C11 1.336(4) .
C7 C8 1.369(4) .
C7 C6 1.373(4) .
C35 C36 1.374(3) .
C2 C1 1.337(4) .
C38 C37 1.390(3) .
C36 C37 1.388(3) .
C6 C5 1.381(4) .
C37 C40 1.489(3) .
C4 C5 1.360(4) .
C4 C9 1.374(4) .
C8 C9 1.380(4) .
C13 C14 1.346(4) .
C16 C18 1.371(4) 2_777
C16 C17 1.383(4) .
C17 C18 1.382(4) .
C18 C16 1.371(4) 2_777
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
O5 Ni1 O3 C33 -178.29(12) 1_455 . . .
N1 Ni1 O3 C33 10.7(3) 1_545 . . .
N4 Ni1 O3 C33 -89.45(13) . . . .
O11 Ni1 O3 C33 92.72(12) . . . .
O4 Ni1 O3 C33 0.12(11) . . . .
N5 Ni2 O10 C41 -98.1(2) 2_667 . . .
N5 Ni2 O10 C41 81.9(2) . . . .
O12 Ni2 O10 C41 174.0(2) . . . .
O12 Ni2 O10 C41 -6.0(2) 2_667 . . .
O10 Ni2 O10 C41 46(100) 2_667 . . .
O5 Ni1 O4 C33 4.2(2) 1_455 . . .
N1 Ni1 O4 C33 -176.57(12) 1_545 . . .
N4 Ni1 O4 C33 87.86(13) . . . .
O11 Ni1 O4 C33 -89.69(12) . . . .
O3 Ni1 O4 C33 -0.12(11) . . . .
O5 Ni1 N4 C12 46.6(2) 1_455 . . .
N1 Ni1 N4 C12 148.0(2) 1_545 . . .
O11 Ni1 N4 C12 2.5(16) . . . .
O4 Ni1 N4 C12 -112.1(2) . . . .
O3 Ni1 N4 C12 -51.2(2) . . . .
C33 Ni1 N4 C12 -81.9(2) . . . .
O5 Ni1 N4 C11 -146.4(3) 1_455 . . .
N1 Ni1 N4 C11 -45.0(3) 1_545 . . .
O11 Ni1 N4 C11 169.5(14) . . . .
O4 Ni1 N4 C11 54.9(3) . . . .
O3 Ni1 N4 C11 115.8(3) . . . .
C33 Ni1 N4 C11 85.1(3) . . . .
N5 Ni2 N5 C15 152(31) 2_667 . . .
O12 Ni2 N5 C15 51.2(2) . . . .
O12 Ni2 N5 C15 -128.8(2) 2_667 . . .
O10 Ni2 N5 C15 -36.8(2) 2_667 . . .
O10 Ni2 N5 C15 143.2(2) . . . .
N5 Ni2 N5 C13 -33(31) 2_667 . . .
O12 Ni2 N5 C13 -133.1(2) . . . .
O12 Ni2 N5 C13 46.9(2) 2_667 . . .
O10 Ni2 N5 C13 138.9(2) 2_667 . . .
O10 Ni2 N5 C13 -41.1(2) . . . .
C25 C24 C23 C22 -2.7(3) . . . .
C26 C24 C23 C22 175.0(2) . . . .
C21 C22 C23 C24 4.5(3) . . . .
C34 C22 C23 C24 -172.5(2) . . . .
C23 C22 C21 C20 -3.0(3) . . . .
C34 C22 C21 C20 174.2(2) . . . .
C26 C31 C30 C29 1.7(3) . . . .
C33 C31 C30 C29 -172.3(2) . . . .
C30 C31 C26 C27 2.5(3) . . . .
C33 C31 C26 C27 176.2(2) . . . .
C30 C31 C26 C24 -174.7(2) . . . .
C33 C31 C26 C24 -1.1(3) . . . .
C23 C24 C26 C27 145.8(2) . . . .
C25 C24 C26 C27 -36.5(3) . . . .
C23 C24 C26 C31 -37.0(3) . . . .
C25 C24 C26 C31 140.7(2) . . . .
Ni1 O4 C33 O3 0.2(2) . . . .
Ni1 O4 C33 C31 -177.28(17) . . . .
Ni1 O3 C33 O4 -0.2(2) . . . .
Ni1 O3 C33 C31 177.31(17) . . . .
C30 C31 C33 O4 122.2(2) . . . .
C26 C31 C33 O4 -51.6(3) . . . .
C30 C31 C33 O3 -55.3(3) . . . .
C26 C31 C33 O3 130.9(2) . . . .
C30 C31 C33 Ni1 22(4) . . . .
C26 C31 C33 Ni1 -152(4) . . . .
O5 Ni1 C33 O4 -178.06(11) 1_455 . . .
N1 Ni1 C33 O4 4.42(16) 1_545 . . .
N4 Ni1 C33 O4 -91.03(13) . . . .
O11 Ni1 C33 O4 91.65(12) . . . .
O3 Ni1 C33 O4 179.8(2) . . . .
O5 Ni1 C33 O3 2.15(15) 1_455 . . .
N1 Ni1 C33 O3 -175.36(11) 1_545 . . .
N4 Ni1 C33 O3 89.18(12) . . . .
O11 Ni1 C33 O3 -88.14(12) . . . .
O4 Ni1 C33 O3 -179.8(2) . . . .
O5 Ni1 C33 C31 -77(4) 1_455 . . .
N1 Ni1 C33 C31 106(4) 1_545 . . .
N4 Ni1 C33 C31 10(4) . . . .
O11 Ni1 C33 C31 -167(4) . . . .
O4 Ni1 C33 C31 102(4) . . . .
O3 Ni1 C33 C31 -79(4) . . . .
C23 C22 C34 C39 -48.5(3) . . . .
C21 C22 C34 C39 134.5(2) . . . .
C23 C22 C34 C35 137.2(2) . . . .
C21 C22 C34 C35 -39.8(3) . . . .
C31 C26 C27 C28 -4.3(4) . . . .
C24 C26 C27 C28 173.0(2) . . . .
C23 C24 C25 C20 -0.6(3) . . . .
C26 C24 C25 C20 -178.4(2) . . . .
C35 C34 C39 C38 5.6(3) . . . .
C22 C34 C39 C38 -168.7(2) . . . .
C35 C34 C39 C41 -178.7(2) . . . .
C22 C34 C39 C41 7.0(3) . . . .
Ni2 O10 C41 O9 -12.4(3) . . . .
Ni2 O10 C41 C39 164.22(14) . . . .
C38 C39 C41 O9 75.2(3) . . . .
C34 C39 C41 O9 -100.7(3) . . . .
C38 C39 C41 O10 -101.7(2) . . . .
C34 C39 C41 O10 82.4(3) . . . .
C22 C21 C20 C25 -0.2(3) . . . .
C22 C21 C20 C19 -178.7(2) . . . .
C24 C25 C20 C21 2.1(3) . . . .
C24 C25 C20 C19 -179.5(2) . . . .
Ni1 O5 C19 O6 -6.3(3) 1_655 . . .
Ni1 O5 C19 C20 173.67(14) 1_655 . . .
C21 C20 C19 O5 166.8(2) . . . .
C25 C20 C19 O5 -11.7(3) . . . .
C21 C20 C19 O6 -13.2(3) . . . .
C25 C20 C19 O6 168.3(2) . . . .
C26 C27 C28 C29 1.9(4) . . . .
C27 C28 C29 C30 2.4(4) . . . .
C27 C28 C29 C32 -176.8(3) . . . .
C31 C30 C29 C28 -4.2(4) . . . .
C31 C30 C29 C32 175.0(2) . . . .
C12 N3 C10 C11 -0.3(5) . . . .
C7 N3 C10 C11 174.8(3) . . . .
C13 N5 C15 N6 -0.5(3) . . . .
Ni2 N5 C15 N6 176.01(18) . . . .
C14 N6 C15 N5 0.7(3) . . . .
C16 N6 C15 N5 -177.5(3) . . . .
C12 N3 C7 C8 -16.9(4) . . . .
C10 N3 C7 C8 169.2(4) . . . .
C12 N3 C7 C6 161.2(3) . . . .
C10 N3 C7 C6 -12.8(5) . . . .
C39 C34 C35 C36 -5.8(3) . . . .
C22 C34 C35 C36 169.0(2) . . . .
C3 N2 C2 C1 -0.4(4) . . . .
C4 N2 C2 C1 -179.5(3) . . . .
C34 C39 C38 C37 -0.9(3) . . . .
C41 C39 C38 C37 -176.9(2) . . . .
C1 N1 C3 N2 0.2(3) . . . .
Ni1 N1 C3 N2 -177.28(18) 1_565 . . .
C2 N2 C3 N1 0.1(4) . . . .
C4 N2 C3 N1 179.2(3) . . . .
C34 C35 C36 C37 1.2(4) . . . .
C8 C7 C6 C5 1.0(5) . . . .
N3 C7 C6 C5 -177.1(3) . . . .
C35 C36 C37 C38 3.7(4) . . . .
C35 C36 C37 C40 -170.3(2) . . . .
C39 C38 C37 C36 -3.9(3) . . . .
C39 C38 C37 C40 169.8(2) . . . .
C11 N4 C12 N3 0.4(4) . . . .
Ni1 N4 C12 N3 170.22(18) . . . .
C10 N3 C12 N4 -0.1(4) . . . .
C7 N3 C12 N4 -175.0(2) . . . .
C28 C29 C32 O2 179.7(3) . . . .
C30 C29 C32 O2 0.5(4) . . . .
C28 C29 C32 O1 1.5(4) . . . .
C30 C29 C32 O1 -177.6(2) . . . .
N3 C10 C11 N4 0.5(5) . . . .
C12 N4 C11 C10 -0.6(5) . . . .
Ni1 N4 C11 C10 -169.4(3) . . . .
C3 N2 C4 C5 -123.9(3) . . . .
C2 N2 C4 C5 55.0(5) . . . .
C3 N2 C4 C9 55.0(4) . . . .
C2 N2 C4 C9 -126.1(4) . . . .
C9 C4 C5 C6 -1.5(5) . . . .
N2 C4 C5 C6 177.4(3) . . . .
C7 C6 C5 C4 0.5(6) . . . .
C6 C7 C8 C9 -1.5(5) . . . .
N3 C7 C8 C9 176.5(3) . . . .
C5 C4 C9 C8 1.1(5) . . . .
N2 C4 C9 C8 -177.9(3) . . . .
C7 C8 C9 C4 0.4(5) . . . .
C15 N5 C13 C14 0.1(3) . . . .
Ni2 N5 C13 C14 -176.2(2) . . . .
N5 C13 C14 N6 0.4(3) . . . .
C15 N6 C14 C13 -0.6(3) . . . .
C16 N6 C14 C13 177.6(3) . . . .
C15 N6 C16 C18 -26.8(4) . . . 2_777
C14 N6 C16 C18 155.3(3) . . . 2_777
C15 N6 C16 C17 152.0(3) . . . .
C14 N6 C16 C17 -25.8(4) . . . .
C18 C16 C17 C18 0.4(5) 2_777 . . .
N6 C16 C17 C18 -178.4(3) . . . .
N2 C2 C1 N1 0.6(5) . . . .
C3 N1 C1 C2 -0.5(4) . . . .
Ni1 N1 C1 C2 176.7(3) 1_565 . . .
C36 C37 C40 O7 -4.6(4) . . . .
C38 C37 C40 O7 -178.3(3) . . . .
C36 C37 C40 O8 174.6(2) . . . .
C38 C37 C40 O8 0.9(3) . . . .
C16 C17 C18 C16 -0.4(5) . . . 2_777

_cod_database_fobs_code 1560798
