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#$Date: 2024-02-04 13:39:03 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247799.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_7247799
loop_
_publ_author_name
'Yang, Yuan-Yu'
'Xue, Jian-Hua'
'Yang, Dong-Dong'
'Zhang, Li-Yang'
'Ma, Qi'
'Zhao, Xuan'
_publ_section_title
;
 Effects of solvents and metal ions on the synthesis, structural diversity
 and magnetic properties of the
 5′-nitro-[1,1′:3′,1′′-terphenyl]-3,3′′,5,5′′-tetracarboxylic
 acid ligand and a highly sensitive sensor for Fe3+
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              170
_journal_page_last               179
_journal_paper_doi               10.1039/D3CE01076G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C52 H37 N7 Ni2 O12 [+ solvent = 11(H2 O)]'
_chemical_formula_sum            'C52 H59 N7 Ni2 O23'
_chemical_formula_weight         1267.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-25 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.5933(10)
_cell_length_b                   22.7256(12)
_cell_length_c                   52.888(3)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.36
_cell_volume                     23549(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            385163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             10560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.6768
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+77.7489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6281
_reflns_number_total             7400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01076g2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7247796--7247799.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7247799
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Ni1 Ni 0.5000 0.0000 0.0000 0.01840(7) Uani 1 2 d S . P . .
Ni2 Ni 0.1250 -0.11761(2) 0.1250 0.02161(8) Uani 1 2 d S T P . .
C1 C 0.62772(13) 0.29802(10) 0.08262(5) 0.0519(7) Uani 1 1 d . . . . .
H1 H 0.6700 0.3156 0.0800 0.062 Uiso 1 1 calc R U . . .
C2 C 0.60896(13) 0.25252(11) 0.06712(5) 0.0547(7) Uani 1 1 d . . . . .
H2 H 0.6380 0.2405 0.0542 0.066 Uiso 1 1 calc R U . . .
C3 C 0.54793(10) 0.22470(8) 0.07055(4) 0.0328(4) Uani 1 1 d . . . . .
C4 C 0.50700(13) 0.24573(13) 0.08947(5) 0.0634(8) Uani 1 1 d . . . . .
H4 H 0.4646 0.2288 0.0925 0.076 Uiso 1 1 calc R U . . .
C5 C 0.52930(13) 0.29252(12) 0.10405(5) 0.0593(8) Uani 1 1 d . . . . .
H5 H 0.5005 0.3066 0.1166 0.071 Uiso 1 1 calc R U . . .
C6 C 0.53052(10) 0.17414(8) 0.05411(4) 0.0318(4) Uani 1 1 d . . . . .
C7 C 0.54917(11) 0.17408(8) 0.02881(4) 0.0332(4) Uani 1 1 d . . . . .
H7 H 0.5691 0.2073 0.0216 0.040 Uiso 1 1 calc R U . . .
C8 C 0.53795(10) 0.12459(8) 0.01442(3) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.5504 0.1256 -0.0025 0.035 Uiso 1 1 calc R U . . .
C9 C 0.49063(11) 0.07605(9) 0.04765(4) 0.0362(5) Uani 1 1 d . . . . .
H9 H 0.4701 0.0425 0.0542 0.043 Uiso 1 1 calc R U . . .
C10 C 0.49934(12) 0.12393(10) 0.06335(4) 0.0407(5) Uani 1 1 d . . . . .
H10 H 0.4844 0.1225 0.0800 0.049 Uiso 1 1 calc R U . . .
C11 C 0.38036(8) -0.03221(7) 0.03343(3) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.30753(8) -0.01883(7) 0.04088(3) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.27014(9) 0.02275(7) 0.02751(3) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.2891 0.0402 0.0132 0.028 Uiso 1 1 calc R U . . .
C14 C 0.27854(8) -0.04657(7) 0.06172(3) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.3028 -0.0753 0.0704 0.028 Uiso 1 1 calc R U . . .
C15 C 0.21309(9) -0.03108(7) 0.06945(3) 0.0235(3) Uani 1 1 d . . . . .
C16 C 0.18019(9) -0.06160(7) 0.09132(3) 0.0233(3) Uani 1 1 d . . . . .
C17 C 0.17685(9) 0.01178(7) 0.05633(3) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.1335 0.0225 0.0618 0.030 Uiso 1 1 calc R U . . .
C18 C 0.20461(9) 0.03879(7) 0.03516(3) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.16458(9) 0.08357(7) 0.02099(3) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.1250 0.1250 0.03374(5) 0.0247(5) Uani 1 2 d S T P . .
H20 H 0.1250 0.1250 0.0513 0.030 Uiso 1 2 calc R U P . .
C21 C 0.16476(10) 0.08396(8) -0.00527(4) 0.0302(4) Uani 1 1 d . . . . .
H21 H 0.1911 0.0572 -0.0143 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1250 0.1250 -0.01766(5) 0.0334(6) Uani 1 2 d S T P . .
C23 C 0.22634(11) 0.27449(10) 0.00324(6) 0.0494(6) Uani 1 1 d . . . . .
C24 C 0.22221(14) 0.29632(12) 0.02742(6) 0.0635(8) Uani 1 1 d . . . . .
H24 H 0.2495 0.2808 0.0402 0.076 Uiso 1 1 calc R U . . .
C25 C 0.17699(16) 0.34164(13) 0.03264(7) 0.0707(9) Uani 1 1 d . . . . .
H25 H 0.1753 0.3559 0.0491 0.085 Uiso 1 1 calc R U . . .
C26 C 0.14088(15) 0.34502(13) -0.00743(8) 0.0770(10) Uani 1 1 d . . . . .
H26 H 0.1129 0.3616 -0.0197 0.092 Uiso 1 1 calc R U . . .
C27 C 0.18464(15) 0.30020(12) -0.01478(7) 0.0692(8) Uani 1 1 d . . . . .
H27 H 0.1859 0.2876 -0.0315 0.083 Uiso 1 1 calc R U . . .
N1 N 0.58912(8) 0.31821(7) 0.10111(3) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.51028(7) 0.07534(7) 0.02340(3) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.1250 0.1250 -0.04562(5) 0.0588(8) Uani 1 2 d S TU P . .
N4 N 0.13636(12) 0.36569(10) 0.01578(6) 0.0686(7) Uani 1 1 d . . . . .
O1 O 0.11834(7) -0.05212(6) 0.09634(2) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.21341(6) -0.09858(6) 0.10430(2) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.41561(7) -0.06224(7) 0.04832(3) 0.0392(3) Uani 1 1 d . . . . .
O4 O 0.40097(6) -0.01035(5) 0.01291(2) 0.0247(3) Uani 1 1 d . . . . .
O5 O 0.15808(16) 0.08831(12) -0.05626(3) 0.1082(11) Uani 1 1 d . U . . .
O6 O 0.53842(6) -0.05136(6) 0.02847(2) 0.0280(3) Uani 1 1 d . . . . .
H6A H 0.5016 -0.0653 0.0367 0.042 Uiso 1 1 d R U . . .
H6B H 0.5630 -0.0798 0.0248 0.042 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
_geom_angle_publ_flag
O6 Ni1 O6 180.0 17_655 . ?
O6 Ni1 O4 87.87(5) 17_655 . ?
O6 Ni1 O4 92.13(5) . . ?
O6 Ni1 O4 92.14(5) 17_655 17_655 ?
O6 Ni1 O4 87.87(5) . 17_655 ?
O4 Ni1 O4 180.00(6) . 17_655 ?
O6 Ni1 N2 90.21(5) 17_655 . ?
O6 Ni1 N2 89.79(5) . . ?
O4 Ni1 N2 89.33(5) . . ?
O4 Ni1 N2 90.67(5) 17_655 . ?
O6 Ni1 N2 89.79(5) 17_655 17_655 ?
O6 Ni1 N2 90.21(5) . 17_655 ?
O4 Ni1 N2 90.68(5) . 17_655 ?
O4 Ni1 N2 89.32(5) 17_655 17_655 ?
N2 Ni1 N2 180.0 . 17_655 ?
N1 Ni2 N1 89.51(9) 13_445 16_545 ?
N1 Ni2 O2 96.21(6) 13_445 . ?
N1 Ni2 O2 100.67(5) 16_545 . ?
N1 Ni2 O2 100.67(5) 13_445 4 ?
N1 Ni2 O2 96.21(6) 16_545 4 ?
O2 Ni2 O2 156.16(7) . 4 ?
N1 Ni2 O1 162.90(5) 13_445 4 ?
N1 Ni2 O1 92.15(6) 16_545 4 ?
O2 Ni2 O1 100.20(5) . 4 ?
O2 Ni2 O1 62.23(5) 4 4 ?
N1 Ni2 O1 92.15(6) 13_445 . ?
N1 Ni2 O1 162.90(5) 16_545 . ?
O2 Ni2 O1 62.23(5) . . ?
O2 Ni2 O1 100.20(5) 4 . ?
O1 Ni2 O1 91.25(8) 4 . ?
N1 Ni2 C16 131.87(6) 13_445 4 ?
N1 Ni2 C16 94.19(6) 16_545 4 ?
O2 Ni2 C16 129.78(6) . 4 ?
O2 Ni2 C16 31.21(5) 4 4 ?
O1 Ni2 C16 31.03(5) 4 4 ?
O1 Ni2 C16 97.34(5) . 4 ?
N1 Ni2 C16 94.18(6) 13_445 . ?
N1 Ni2 C16 131.87(6) 16_545 . ?
O2 Ni2 C16 31.22(5) . . ?
O2 Ni2 C16 129.78(6) 4 . ?
O1 Ni2 C16 97.34(5) 4 . ?
O1 Ni2 C16 31.03(5) . . ?
C16 Ni2 C16 117.16(8) 4 . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 116.68(19) . . ?
C2 C3 C6 118.89(18) . . ?
C4 C3 C6 124.42(19) . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C10 C6 C7 117.14(17) . . ?
C10 C6 C3 122.31(17) . . ?
C7 C6 C3 120.42(17) . . ?
C8 C7 C6 119.49(18) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 123.74(17) . . ?
N2 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N2 C9 C10 123.41(18) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C6 119.52(18) . . ?
C9 C10 H10 120.2 . . ?
C6 C10 H10 120.2 . . ?
O3 C11 O4 125.50(16) . . ?
O3 C11 C12 117.85(15) . . ?
O4 C11 C12 116.61(15) . . ?
C14 C12 C13 119.77(15) . . ?
C14 C12 C11 120.07(15) . . ?
C13 C12 C11 120.12(15) . . ?
C12 C13 C18 121.03(15) . . ?
C12 C13 H13 119.5 . . ?
C18 C13 H13 119.5 . . ?
C12 C14 C15 119.64(15) . . ?
C12 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C17 C15 C14 120.09(15) . . ?
C17 C15 C16 119.39(15) . . ?
C14 C15 C16 120.49(15) . . ?
O1 C16 O2 119.62(15) . . ?
O1 C16 C15 119.92(15) . . ?
O2 C16 C15 120.41(15) . . ?
O1 C16 Ni2 60.60(9) . . ?
O2 C16 Ni2 59.05(8) . . ?
C15 C16 Ni2 175.80(13) . . ?
C15 C17 C18 120.80(15) . . ?
C15 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.63(15) . . ?
C17 C18 C19 120.16(15) . . ?
C13 C18 C19 121.20(15) . . ?
C21 C19 C20 118.75(17) . . ?
C21 C19 C18 120.45(15) . . ?
C20 C19 C18 120.78(16) . . ?
C19 C20 C19 122.1(2) 2 . ?
C19 C20 H20 118.9 2 . ?
C19 C20 H20 118.9 . . ?
C22 C21 C19 118.51(18) . . ?
C22 C21 H21 120.7 . . ?
C19 C21 H21 120.7 . . ?
C21 C22 C21 123.3(2) 2 . ?
C21 C22 N3 118.33(12) 2 . ?
C21 C22 N3 118.33(12) . . ?
C24 C23 C27 117.0(2) . . ?
C24 C23 C23 121.4(3) . 29 ?
C27 C23 C23 121.7(3) . 29 ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 124.1(3) . . ?
N4 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N4 C26 C27 124.4(3) . . ?
N4 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C23 C27 C26 118.8(3) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C5 N1 C1 116.32(18) . . ?
C5 N1 Ni2 123.10(13) . 13 ?
C1 N1 Ni2 120.46(14) . 13 ?
C8 N2 C9 116.63(16) . . ?
C8 N2 Ni1 120.61(12) . . ?
C9 N2 Ni1 122.75(13) . . ?
O5 N3 O5 123.9(3) . 2 ?
O5 N3 C22 118.05(15) . . ?
O5 N3 C22 118.05(15) 2 . ?
C25 N4 C26 116.3(2) . . ?
C16 O1 Ni2 88.37(10) . . ?
C16 O2 Ni2 89.73(10) . . ?
C11 O4 Ni1 128.99(11) . . ?
Ni1 O6 H6A 105.1 . . ?
Ni1 O6 H6B 119.0 . . ?
H6A O6 H6B 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.0484(12) 17_655 ?
Ni1 O6 2.0485(12) . ?
Ni1 O4 2.0705(11) . ?
Ni1 O4 2.0705(11) 17_655 ?
Ni1 N2 2.1219(14) . ?
Ni1 N2 2.1220(14) 17_655 ?
Ni2 N1 2.0537(15) 13_445 ?
Ni2 N1 2.0537(15) 16_545 ?
Ni2 O2 2.0943(12) . ?
Ni2 O2 2.0944(12) 4 ?
Ni2 O1 2.1283(13) 4 ?
Ni2 O1 2.1284(13) . ?
Ni2 C16 2.4419(17) 4 ?
Ni2 C16 2.4419(17) . ?
C1 N1 1.319(3) . ?
C1 C2 1.370(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(3) . ?
C3 C6 1.481(3) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.319(3) . ?
C5 H5 0.9300 . ?
C6 C10 1.383(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 N2 1.331(2) . ?
C8 H8 0.9300 . ?
C9 N2 1.339(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O3 1.250(2) . ?
C11 O4 1.260(2) . ?
C11 C12 1.511(2) . ?
C12 C14 1.391(2) . ?
C12 C13 1.389(2) . ?
C13 C18 1.395(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9300 . ?
C15 C17 1.391(2) . ?
C15 C16 1.495(2) . ?
C16 O1 1.259(2) . ?
C16 O2 1.266(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.487(2) . ?
C19 C21 1.389(2) . ?
C19 C20 1.394(2) . ?
C20 C19 1.394(2) 2 ?
C20 H20 0.9300 . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C21 1.381(2) 2 ?
C22 N3 1.479(4) . ?
C23 C24 1.374(4) . ?
C23 C27 1.385(4) . ?
C23 C23 1.488(4) 29 ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.314(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.317(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1 Ni2 2.0539(15) 13 ?
N3 O5 1.197(2) . ?
N3 O5 1.197(2) 2 ?
O6 H6A 0.8993 . ?
O6 H6B 0.8286 . ?
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
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.1(5) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C6 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C6 C3 C4 C5 178.5(3) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C2 C3 C6 C10 138.9(3) . . . . ?
C4 C3 C6 C10 -40.4(4) . . . . ?
C2 C3 C6 C7 -36.9(3) . . . . ?
C4 C3 C6 C7 143.8(3) . . . . ?
C10 C6 C7 C8 -1.8(3) . . . . ?
C3 C6 C7 C8 174.23(19) . . . . ?
C6 C7 C8 N2 -0.6(3) . . . . ?
N2 C9 C10 C6 -0.7(4) . . . . ?
C7 C6 C10 C9 2.4(3) . . . . ?
C3 C6 C10 C9 -173.5(2) . . . . ?
O3 C11 C12 C14 -9.4(2) . . . . ?
O4 C11 C12 C14 172.76(16) . . . . ?
O3 C11 C12 C13 168.32(17) . . . . ?
O4 C11 C12 C13 -9.6(2) . . . . ?
C14 C12 C13 C18 2.3(3) . . . . ?
C11 C12 C13 C18 -175.39(16) . . . . ?
C13 C12 C14 C15 -2.0(3) . . . . ?
C11 C12 C14 C15 175.69(15) . . . . ?
C12 C14 C15 C17 0.2(3) . . . . ?
C12 C14 C15 C16 178.18(16) . . . . ?
C17 C15 C16 O1 6.1(3) . . . . ?
C14 C15 C16 O1 -171.83(17) . . . . ?
C17 C15 C16 O2 -176.42(16) . . . . ?
C14 C15 C16 O2 5.6(3) . . . . ?
C14 C15 C17 C18 1.3(3) . . . . ?
C16 C15 C17 C18 -176.68(16) . . . . ?
C15 C17 C18 C13 -1.0(3) . . . . ?
C15 C17 C18 C19 178.60(16) . . . . ?
C12 C13 C18 C17 -0.8(3) . . . . ?
C12 C13 C18 C19 179.61(16) . . . . ?
C17 C18 C19 C21 -138.23(19) . . . . ?
C13 C18 C19 C21 41.4(3) . . . . ?
C17 C18 C19 C20 40.3(2) . . . . ?
C13 C18 C19 C20 -140.13(16) . . . . ?
C21 C19 C20 C19 0.39(12) . . . 2 ?
C18 C19 C20 C19 -178.13(18) . . . 2 ?
C20 C19 C21 C22 -0.8(2) . . . . ?
C18 C19 C21 C22 177.76(14) . . . . ?
C19 C21 C22 C21 0.39(12) . . . 2 ?
C19 C21 C22 N3 -179.61(12) . . . . ?
C27 C23 C24 C25 0.7(4) . . . . ?
C23 C23 C24 C25 -179.4(3) 29 . . . ?
C23 C24 C25 N4 0.5(5) . . . . ?
C24 C23 C27 C26 -1.2(4) . . . . ?
C23 C23 C27 C26 179.0(3) 29 . . . ?
N4 C26 C27 C23 0.6(5) . . . . ?
C4 C5 N1 C1 1.8(4) . . . . ?
C4 C5 N1 Ni2 -174.1(2) . . . 13 ?
C2 C1 N1 C5 -0.8(4) . . . . ?
C2 C1 N1 Ni2 175.3(2) . . . 13 ?
C7 C8 N2 C9 2.4(3) . . . . ?
C7 C8 N2 Ni1 -176.79(15) . . . . ?
C10 C9 N2 C8 -1.7(3) . . . . ?
C10 C9 N2 Ni1 177.46(17) . . . . ?
C21 C22 N3 O5 -178.0(2) 2 . . . ?
C21 C22 N3 O5 2.0(2) . . . . ?
C21 C22 N3 O5 2.0(2) 2 . . 2 ?
C21 C22 N3 O5 -178.0(2) . . . 2 ?
C24 C25 N4 C26 -1.0(4) . . . . ?
C27 C26 N4 C25 0.5(5) . . . . ?
O2 C16 O1 Ni2 -2.26(17) . . . . ?
C15 C16 O1 Ni2 175.20(14) . . . . ?
O1 C16 O2 Ni2 2.30(17) . . . . ?
C15 C16 O2 Ni2 -175.15(14) . . . . ?
O3 C11 O4 Ni1 -14.2(3) . . . . ?
C12 C11 O4 Ni1 163.49(11) . . . . ?
