#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:16:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128610.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_7128610
loop_
_publ_author_name
'van Wyk, Lisa M.'
'Loots, Leigh'
'Barbour, Leonard J.'
_publ_section_title
;
 Tuning extreme anisotropic thermal expansion in 1D coordination polymers
 through metal selection and solid solutions.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7693
_journal_page_last               7696
_journal_paper_doi               10.1039/d1cc01717a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 N2 Ni O4'
_chemical_formula_sum            'C24 H16 N2 Ni O4'
_chemical_formula_weight         455.10
_chemical_name_common            NiCP_HTphase
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5873(2)
_cell_length_b                   26.0253(9)
_cell_length_c                   16.9377(6)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.44
_cell_volume                     3300.95(19)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'microfocus sealed tube'
_diffrn_measurement_method       'Bruker APEX DUO CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0280
_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       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47798
_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         1.448
_diffrn_source                   multi-scan
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_description       Rod
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045
_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     552
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     1533
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+0.5271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4856
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           NiCP_HTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128610
_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   0.819
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.26536(3) 0.88569(2) 0.05718(2) 0.04238(11) Uani 1 1 d . U . . .
O1A O 0.537(2) 0.8806(5) 0.0970(8) 0.039(2) Uani 0.522(3) 1 d D U P A 1
O2A O 0.3561(13) 0.8474(5) 0.1731(6) 0.0424(18) Uani 0.522(3) 1 d D U P A 1
O3A O 1.6848(14) 0.6845(5) 0.4897(8) 0.0445(19) Uani 0.522(3) 1 d D U P A 1
O4A O 1.4849(19) 0.6354(5) 0.5344(9) 0.0360(19) Uani 0.522(3) 1 d D U P A 1
C1A C 0.5105(13) 0.8560(3) 0.1577(6) 0.039(2) Uani 0.522(3) 1 d D U P A 1
C2A C 0.6653(9) 0.8355(2) 0.2146(4) 0.0454(16) Uani 0.522(3) 1 d D U P A 1
C3A C 0.8383(11) 0.8398(4) 0.1992(7) 0.042(2) Uani 0.522(3) 1 d D U P A 1
H3A H 0.861199 0.858287 0.154971 0.050 Uiso 0.522(3) 1 calc R U P A 1
C4A C 0.9758(15) 0.8170(3) 0.2491(5) 0.045(2) Uani 0.522(3) 1 d D U P A 1
H4A H 1.090502 0.818610 0.236451 0.054 Uiso 0.522(3) 1 calc R U P A 1
C5A C 0.9489(6) 0.7918(2) 0.3168(3) 0.0506(12) Uani 0.522(3) 1 d D U P A 1
C6A C 0.7780(5) 0.7928(2) 0.3372(3) 0.0594(13) Uani 0.522(3) 1 d D U P A 1
H6A H 0.758283 0.778451 0.385237 0.071 Uiso 0.522(3) 1 calc R U P A 1
C7A C 0.6377(5) 0.8150(2) 0.2866(3) 0.0572(12) Uani 0.522(3) 1 d D U P A 1
H7A H 0.524647 0.816087 0.301117 0.069 Uiso 0.522(3) 1 calc R U P A 1
C8A C 1.0969(6) 0.7639(2) 0.3682(3) 0.0499(12) Uani 0.522(3) 1 d D U P A 1
C9A C 1.2735(5) 0.78008(18) 0.3725(3) 0.0602(13) Uani 0.522(3) 1 d D U P A 1
H9A H 1.298093 0.810715 0.348179 0.072 Uiso 0.522(3) 1 calc R U P A 1
C10A C 1.4114(5) 0.75123(18) 0.4123(3) 0.0571(13) Uani 0.522(3) 1 d D U P A 1
H10A H 1.528568 0.761893 0.412864 0.069 Uiso 0.522(3) 1 calc R U P A 1
C11A C 1.3783(9) 0.7065(2) 0.4516(4) 0.0392(13) Uani 0.522(3) 1 d D U P A 1
C12A C 1.1999(13) 0.6916(8) 0.4494(11) 0.048(3) Uani 0.522(3) 1 d D U P A 1
H12A H 1.174515 0.662324 0.476904 0.058 Uiso 0.522(3) 1 calc R U P A 1
C13A C 1.0618(17) 0.7195(8) 0.4073(12) 0.055(3) Uani 0.522(3) 1 d D U P A 1
H13A H 0.944579 0.708437 0.405280 0.066 Uiso 0.522(3) 1 calc R U P A 1
C14A C 1.5243(13) 0.6734(4) 0.4938(7) 0.037(2) Uani 0.522(3) 1 d D U P A 1
N1A N 0.251(2) 0.9539(3) 0.1179(5) 0.0462(16) Uani 0.680(19) 1 d D U P A 3
N2A N 0.2675(18) 0.9369(3) -0.0331(5) 0.0440(14) Uani 0.680(19) 1 d D U P A 3
C15A C 0.2407(18) 0.9591(4) 0.1957(5) 0.0649(18) Uani 0.680(19) 1 d D U P A 3
H15A H 0.250843 0.929858 0.227735 0.078 Uiso 0.680(19) 1 calc R U P A 3
C16A C 0.2155(18) 1.0060(4) 0.2305(6) 0.088(2) Uani 0.680(19) 1 d D U P A 3
H16A H 0.209573 1.008677 0.284792 0.105 Uiso 0.680(19) 1 calc R U P A 3
C17A C 0.1996(13) 1.0484(4) 0.1817(7) 0.086(2) Uani 0.680(19) 1 d D U P A 3
H17A H 0.179726 1.080359 0.203269 0.103 Uiso 0.680(19) 1 calc R U P A 3
C18A C 0.2121(13) 1.0451(3) 0.1026(6) 0.065(2) Uani 0.680(19) 1 d D U P A 3
H18A H 0.206152 1.074166 0.070484 0.078 Uiso 0.680(19) 1 calc R U P A 3
C19A C 0.2342(17) 0.9962(3) 0.0717(6) 0.0494(16) Uani 0.680(19) 1 d D U P A 3
C20A C 0.2499(14) 0.9868(3) -0.0128(6) 0.0437(15) Uani 0.680(19) 1 d D U P A 3
C21A C 0.2518(13) 1.0253(3) -0.0689(6) 0.0626(17) Uani 0.680(19) 1 d D U P A 3
H21A H 0.236585 1.059453 -0.055383 0.075 Uiso 0.680(19) 1 calc R U P A 3
C22A C 0.2766(11) 1.0123(4) -0.1448(6) 0.072(2) Uani 0.680(19) 1 d D U P A 3
H22A H 0.281442 1.038077 -0.182402 0.086 Uiso 0.680(19) 1 calc R U P A 3
C23A C 0.2943(13) 0.9619(4) -0.1662(5) 0.070(2) Uani 0.680(19) 1 d D U P A 3
H23A H 0.308554 0.952703 -0.217876 0.084 Uiso 0.680(19) 1 calc R U P A 3
C24A C 0.2899(17) 0.9255(3) -0.1068(5) 0.0583(17) Uani 0.680(19) 1 d D U P A 3
H24A H 0.303479 0.891140 -0.119528 0.070 Uiso 0.680(19) 1 calc R U P A 3
O1B O 0.533(3) 0.8695(5) 0.0864(8) 0.036(2) Uani 0.478(3) 1 d D U P A 2
O2B O 0.3404(14) 0.8380(6) 0.1543(7) 0.0423(18) Uani 0.478(3) 1 d D U P A 2
O3B O 1.6957(15) 0.6742(5) 0.4739(9) 0.042(2) Uani 0.478(3) 1 d D U P A 2
O4B O 1.510(2) 0.6268(5) 0.5272(10) 0.0330(18) Uani 0.478(3) 1 d D U P A 2
C1B C 0.5010(14) 0.8427(4) 0.1450(7) 0.0325(18) Uani 0.478(3) 1 d D U P A 2
C2B C 0.6533(10) 0.8166(2) 0.1966(4) 0.0416(16) Uani 0.478(3) 1 d D U P A 2
C3B C 0.8261(13) 0.8269(4) 0.1878(7) 0.036(2) Uani 0.478(3) 1 d D U P A 2
H3B H 0.847440 0.850751 0.149484 0.043 Uiso 0.478(3) 1 calc R U P A 2
C4B C 0.9700(15) 0.8030(4) 0.2340(6) 0.040(2) Uani 0.478(3) 1 d D U P A 2
H4B H 1.085588 0.812021 0.227774 0.049 Uiso 0.478(3) 1 calc R U P A 2
C5B C 0.9434(6) 0.7661(2) 0.2891(3) 0.0464(12) Uani 0.478(3) 1 d D U P A 2
C6B C 0.7679(5) 0.7529(2) 0.2937(3) 0.0551(13) Uani 0.478(3) 1 d D U P A 2
H6B H 0.745120 0.726606 0.327803 0.066 Uiso 0.478(3) 1 calc R U P A 2
C7B C 0.6259(5) 0.7785(2) 0.2482(3) 0.0529(13) Uani 0.478(3) 1 d D U P A 2
H7B H 0.509648 0.769388 0.253099 0.063 Uiso 0.478(3) 1 calc R U P A 2
C8B C 1.0942(6) 0.7390(2) 0.3386(3) 0.0444(12) Uani 0.478(3) 1 d D U P A 2
C9B C 1.2608(5) 0.7357(2) 0.3138(3) 0.0549(14) Uani 0.478(3) 1 d D U P A 2
H9B H 1.276524 0.749742 0.264955 0.066 Uiso 0.478(3) 1 calc R U P A 2
C10B C 1.4034(5) 0.71158(18) 0.3614(3) 0.0504(12) Uani 0.478(3) 1 d D U P A 2
H10B H 1.514682 0.710955 0.345141 0.061 Uiso 0.478(3) 1 calc R U P A 2
C11B C 1.3817(10) 0.6887(2) 0.4322(4) 0.0385(15) Uani 0.478(3) 1 d D U P A 2
C12B C 1.2170(14) 0.6909(8) 0.4581(12) 0.046(3) Uani 0.478(3) 1 d D U P A 2
H12B H 1.201160 0.675294 0.505786 0.055 Uiso 0.478(3) 1 calc R U P A 2
C13B C 1.0763(18) 0.7168(8) 0.4120(12) 0.046(3) Uani 0.478(3) 1 d D U P A 2
H13B H 0.967712 0.719364 0.430472 0.056 Uiso 0.478(3) 1 calc R U P A 2
C14B C 1.5389(14) 0.6627(4) 0.4810(7) 0.036(2) Uani 0.478(3) 1 d D U P A 2
N1B N 0.238(5) 0.9559(8) 0.0994(11) 0.050(3) Uani 0.320(19) 1 d D U P A 4
N2B N 0.278(4) 0.9274(7) -0.0456(11) 0.048(3) Uani 0.320(19) 1 d D U P A 4
C15B C 0.220(4) 0.9663(7) 0.1748(11) 0.061(3) Uani 0.320(19) 1 d D U P A 4
H15B H 0.214600 0.938875 0.209542 0.074 Uiso 0.320(19) 1 calc R U P A 4
C16B C 0.210(3) 1.0164(7) 0.2047(11) 0.071(4) Uani 0.320(19) 1 d D U P A 4
H16B H 0.200966 1.023345 0.257722 0.085 Uiso 0.320(19) 1 calc R U P A 4
C17B C 0.214(3) 1.0538(6) 0.1489(13) 0.072(4) Uani 0.320(19) 1 d D U P A 4
H17B H 0.209688 1.087805 0.165237 0.086 Uiso 0.320(19) 1 calc R U P A 4
C18B C 0.224(3) 1.0447(6) 0.0712(12) 0.064(3) Uani 0.320(19) 1 d D U P A 4
H18B H 0.215057 1.071346 0.034184 0.077 Uiso 0.320(19) 1 calc R U P A 4
C19B C 0.249(4) 0.9944(6) 0.0486(11) 0.044(3) Uani 0.320(19) 1 d D U P A 4
C20B C 0.267(3) 0.9782(7) -0.0327(10) 0.043(3) Uani 0.320(19) 1 d D U P A 4
C21B C 0.275(3) 1.0148(7) -0.0933(11) 0.061(4) Uani 0.320(19) 1 d D U P A 4
H21B H 0.271964 1.050026 -0.084443 0.073 Uiso 0.320(19) 1 calc R U P A 4
C22B C 0.286(3) 0.9937(8) -0.1667(11) 0.075(4) Uani 0.320(19) 1 d D U P A 4
H22B H 0.285833 1.016210 -0.209324 0.090 Uiso 0.320(19) 1 calc R U P A 4
C23B C 0.297(3) 0.9422(8) -0.1822(11) 0.078(4) Uani 0.320(19) 1 d D U P A 4
H23B H 0.309893 0.929879 -0.232473 0.093 Uiso 0.320(19) 1 calc R U P A 4
C24B C 0.287(4) 0.9096(7) -0.1183(10) 0.057(3) Uani 0.320(19) 1 d D U P A 4
H24B H 0.286238 0.874301 -0.126688 0.068 Uiso 0.320(19) 1 calc R U P A 4
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
_geom_angle_publ_flag
O4B Ni1 O1B 158.5(5) 4_475 . ?
N2A Ni1 N1A 79.5(3) . . ?
O4B Ni1 O2B 104.0(6) 4_475 . ?
O1B Ni1 O2B 63.3(4) . . ?
N1B Ni1 N2B 80.9(6) . . ?
O1A Ni1 O3B 107.5(5) . 4_475 ?
O1A Ni1 O4A 159.9(5) . 4_475 ?
O1A Ni1 O3A 107.3(5) . 4_475 ?
O4A Ni1 O3A 60.9(3) 4_475 4_475 ?
O1A Ni1 O2A 61.9(3) . . ?
O4A Ni1 O2A 101.6(5) 4_475 . ?
O3A Ni1 O2A 96.3(4) 4_475 . ?
C1A O1A Ni1 91.2(9) . . ?
C1A O2A Ni1 84.5(7) . . ?
C14A O3A Ni1 88.3(8) . 4_776 ?
C14A O4A Ni1 89.1(7) . 4_776 ?
O1A C1A O2A 122.3(11) . . ?
O1A C1A C2A 120.0(10) . . ?
O2A C1A C2A 117.6(9) . . ?
C7A C2A C3A 118.8(7) . . ?
C7A C2A C1A 119.6(7) . . ?
C3A C2A C1A 121.4(7) . . ?
C4A C3A C2A 120.1(9) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 121.7(9) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C4A C5A C6A 118.0(6) . . ?
C4A C5A C8A 121.5(6) . . ?
C6A C5A C8A 120.5(4) . . ?
C7A C6A C5A 120.6(4) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C2A C7A C6A 119.9(4) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C13A C8A C9A 119.1(6) . . ?
C13A C8A C5A 120.1(7) . . ?
C9A C8A C5A 120.7(4) . . ?
C10A C9A C8A 120.7(4) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 120.9(4) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A C12A 117.9(7) . . ?
C10A C11A C14A 122.6(6) . . ?
C12A C11A C14A 119.5(8) . . ?
C13A C12A C11A 121.3(12) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C12A C13A C8A 120.0(12) . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
O3A C14A O4A 121.5(10) . . ?
O3A C14A C11A 119.3(10) . . ?
O4A C14A C11A 119.3(9) . . ?
O3A C14A Ni1 61.3(7) . 4_776 ?
O4A C14A Ni1 60.4(7) . 4_776 ?
C11A C14A Ni1 176.5(7) . 4_776 ?
C15A N1A C19A 118.4(6) . . ?
C15A N1A Ni1 126.4(5) . . ?
C19A N1A Ni1 114.9(4) . . ?
C24A N2A C20A 119.3(6) . . ?
C24A N2A Ni1 125.6(5) . . ?
C20A N2A Ni1 115.1(4) . . ?
N1A C15A C16A 122.9(6) . . ?
N1A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
C17A C16A C15A 117.3(6) . . ?
C17A C16A H16A 121.4 . . ?
C15A C16A H16A 121.4 . . ?
C18A C17A C16A 121.8(6) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 117.4(6) . . ?
C17A C18A H18A 121.3 . . ?
C19A C18A H18A 121.3 . . ?
N1A C19A C18A 122.2(5) . . ?
N1A C19A C20A 114.5(5) . . ?
C18A C19A C20A 123.3(6) . . ?
N2A C20A C21A 120.4(6) . . ?
N2A C20A C19A 115.6(5) . . ?
C21A C20A C19A 124.0(5) . . ?
C22A C21A C20A 119.0(6) . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
C21A C22A C23A 121.2(6) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 116.4(5) . . ?
C22A C23A H23A 121.8 . . ?
C24A C23A H23A 121.8 . . ?
N2A C24A C23A 123.7(6) . . ?
N2A C24A H24A 118.2 . . ?
C23A C24A H24A 118.2 . . ?
C1B O1B Ni1 89.5(10) . . ?
C1B O2B Ni1 89.5(8) . . ?
O2B C1B O1B 117.6(12) . . ?
O2B C1B C2B 123.8(10) . . ?
O1B C1B C2B 118.5(11) . . ?
C7B C2B C3B 117.5(7) . . ?
C7B C2B C1B 121.5(7) . . ?
C3B C2B C1B 120.7(8) . . ?
C2B C3B C4B 122.1(9) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
C5B C4B C3B 120.6(9) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 117.1(6) . . ?
C4B C5B C8B 122.1(6) . . ?
C6B C5B C8B 120.7(4) . . ?
C5B C6B C7B 121.0(4) . . ?
C5B C6B H6B 119.5 . . ?
C7B C6B H6B 119.5 . . ?
C2B C7B C6B 121.4(5) . . ?
C2B C7B H7B 119.3 . . ?
C6B C7B H7B 119.3 . . ?
C13B C8B C9B 117.7(6) . . ?
C13B C8B C5B 121.5(7) . . ?
C9B C8B C5B 120.8(4) . . ?
C10B C9B C8B 120.7(4) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C11B C10B C9B 120.8(4) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 119.9(7) . . ?
C10B C11B C14B 118.8(7) . . ?
C12B C11B C14B 121.3(8) . . ?
C13B C12B C11B 119.4(12) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C8B 121.6(12) . . ?
C12B C13B H13B 119.2 . . ?
C8B C13B H13B 119.2 . . ?
O3B C14B O4B 119.9(11) . . ?
O3B C14B C11B 121.6(10) . . ?
O4B C14B C11B 118.5(10) . . ?
C15B N1B C19B 119.5(14) . . ?
C15B N1B Ni1 124.4(12) . . ?
C19B N1B Ni1 115.9(11) . . ?
C24B N2B C20B 120.4(13) . . ?
C24B N2B Ni1 128.0(12) . . ?
C20B N2B Ni1 111.6(9) . . ?
N1B C15B C16B 123.6(14) . . ?
N1B C15B H15B 118.2 . . ?
C16B C15B H15B 118.2 . . ?
C17B C16B C15B 113.9(12) . . ?
C17B C16B H16B 123.1 . . ?
C15B C16B H16B 123.1 . . ?
C18B C17B C16B 124.2(13) . . ?
C18B C17B H17B 117.9 . . ?
C16B C17B H17B 117.9 . . ?
C17B C18B C19B 117.8(13) . . ?
C17B C18B H18B 121.1 . . ?
C19B C18B H18B 121.1 . . ?
N1B C19B C18B 120.3(12) . . ?
N1B C19B C20B 114.6(11) . . ?
C18B C19B C20B 124.7(11) . . ?
N2B C20B C21B 122.4(11) . . ?
N2B C20B C19B 116.9(11) . . ?
C21B C20B C19B 120.7(12) . . ?
C22B C21B C20B 113.9(11) . . ?
C22B C21B H21B 123.0 . . ?
C20B C21B H21B 123.0 . . ?
C23B C22B C21B 125.3(12) . . ?
C23B C22B H22B 117.3 . . ?
C21B C22B H22B 117.3 . . ?
C22B C23B C24B 115.8(12) . . ?
C22B C23B H23B 122.1 . . ?
C24B C23B H23B 122.1 . . ?
N2B C24B C23B 121.9(13) . . ?
N2B C24B H24B 119.0 . . ?
C23B C24B H24B 119.0 . . ?
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 O4B 1.948(15) 4_475 ?
Ni1 N1B 1.99(2) . ?
Ni1 N2A 2.031(8) . ?
Ni1 O1B 2.06(2) . ?
Ni1 N1A 2.063(8) . ?
Ni1 O1A 2.064(18) . ?
Ni1 O2B 2.066(15) . ?
Ni1 N2B 2.066(19) . ?
Ni1 O3B 2.111(16) 4_475 ?
Ni1 O4A 2.171(13) 4_475 ?
Ni1 O3A 2.190(15) 4_475 ?
Ni1 O2A 2.210(12) . ?
O1A C1A 1.254(9) . ?
O2A C1A 1.260(9) . ?
O3A C14A 1.264(9) . ?
O4A C14A 1.268(9) . ?
C1A C2A 1.493(8) . ?
C2A C7A 1.378(7) . ?
C2A C3A 1.383(9) . ?
C3A C4A 1.368(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.365(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.395(6) . ?
C5A C8A 1.493(6) . ?
C6A C7A 1.380(5) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C13A 1.380(13) . ?
C8A C9A 1.395(6) . ?
C9A C10A 1.373(5) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.383(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.403(10) . ?
C11A C14A 1.492(8) . ?
C12A C13A 1.376(10) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
N1A C15A 1.340(6) . ?
N1A C19A 1.345(7) . ?
N2A C24A 1.320(6) . ?
N2A C20A 1.356(6) . ?
C15A C16A 1.381(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.374(7) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.360(7) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.396(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.474(6) . ?
C20A C21A 1.383(6) . ?
C21A C22A 1.371(7) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.373(7) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.387(7) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1B C1B 1.270(10) . ?
O2B C1B 1.259(9) . ?
O3B C14B 1.252(10) . ?
O4B C14B 1.260(9) . ?
C1B C2B 1.495(9) . ?
C2B C7B 1.359(7) . ?
C2B C3B 1.370(9) . ?
C3B C4B 1.384(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.378(9) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.389(6) . ?
C5B C8B 1.484(6) . ?
C6B C7B 1.390(6) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C13B 1.396(12) . ?
C8B C9B 1.398(6) . ?
C9B C10B 1.390(5) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.371(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.390(12) . ?
C11B C14B 1.499(9) . ?
C12B C13B 1.390(10) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1B C15B 1.332(13) . ?
N1B C19B 1.334(13) . ?
N2B C24B 1.328(12) . ?
N2B C20B 1.345(13) . ?
C15B C16B 1.406(13) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.361(13) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.350(13) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.386(13) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.467(11) . ?
C20B C21B 1.407(13) . ?
C21B C22B 1.374(13) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.371(13) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.386(13) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
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
Ni1 O1A C1A O2A -4.0(11) . . . . ?
Ni1 O1A C1A C2A 175.7(7) . . . . ?
Ni1 O2A C1A O1A 3.7(11) . . . . ?
Ni1 O2A C1A C2A -176.0(7) . . . . ?
O1A C1A C2A C7A 170.8(9) . . . . ?
O2A C1A C2A C7A -9.5(11) . . . . ?
O1A C1A C2A C3A -4.6(13) . . . . ?
O2A C1A C2A C3A 175.1(9) . . . . ?
C7A C2A C3A C4A 9.9(12) . . . . ?
C1A C2A C3A C4A -174.6(8) . . . . ?
C2A C3A C4A C5A -3.4(14) . . . . ?
C3A C4A C5A C6A -4.2(12) . . . . ?
C3A C4A C5A C8A 175.8(7) . . . . ?
C4A C5A C6A C7A 5.3(9) . . . . ?
C8A C5A C6A C7A -174.7(5) . . . . ?
C3A C2A C7A C6A -8.8(9) . . . . ?
C1A C2A C7A C6A 175.6(6) . . . . ?
C5A C6A C7A C2A 1.2(9) . . . . ?
C4A C5A C8A C13A -145.9(14) . . . . ?
C6A C5A C8A C13A 34.1(15) . . . . ?
C4A C5A C8A C9A 29.4(9) . . . . ?
C6A C5A C8A C9A -150.6(5) . . . . ?
C13A C8A C9A C10A 2.7(15) . . . . ?
C5A C8A C9A C10A -172.6(5) . . . . ?
C8A C9A C10A C11A -2.5(8) . . . . ?
C9A C10A C11A C12A 0.1(13) . . . . ?
C9A C10A C11A C14A 178.4(6) . . . . ?
C10A C11A C12A C13A 2(3) . . . . ?
C14A C11A C12A C13A -176.2(18) . . . . ?
C11A C12A C13A C8A -2(3) . . . . ?
C9A C8A C13A C12A 0(3) . . . . ?
C5A C8A C13A C12A 174.8(17) . . . . ?
Ni1 O3A C14A O4A 5.5(12) 4_776 . . . ?
Ni1 O3A C14A C11A -176.0(8) 4_776 . . . ?
Ni1 O4A C14A O3A -5.6(13) 4_776 . . . ?
Ni1 O4A C14A C11A 176.0(8) 4_776 . . . ?
C10A C11A C14A O3A -4.5(12) . . . . ?
C12A C11A C14A O3A 173.8(13) . . . . ?
C10A C11A C14A O4A 174.0(10) . . . . ?
C12A C11A C14A O4A -7.7(17) . . . . ?
C19A N1A C15A C16A -0.9(19) . . . . ?
Ni1 N1A C15A C16A -174.0(11) . . . . ?
N1A C15A C16A C17A 0.5(18) . . . . ?
C15A C16A C17A C18A -1.5(17) . . . . ?
C16A C17A C18A C19A 2.7(15) . . . . ?
C15A N1A C19A C18A 2.2(19) . . . . ?
Ni1 N1A C19A C18A 176.1(9) . . . . ?
C15A N1A C19A C20A 179.2(12) . . . . ?
Ni1 N1A C19A C20A -6.8(15) . . . . ?
C17A C18A C19A N1A -3.1(17) . . . . ?
C17A C18A C19A C20A -179.9(10) . . . . ?
C24A N2A C20A C21A 1.3(17) . . . . ?
Ni1 N2A C20A C21A 179.1(8) . . . . ?
C24A N2A C20A C19A -177.2(12) . . . . ?
Ni1 N2A C20A C19A 0.7(13) . . . . ?
N1A C19A C20A N2A 4.1(15) . . . . ?
C18A C19A C20A N2A -178.9(11) . . . . ?
N1A C19A C20A C21A -174.3(11) . . . . ?
C18A C19A C20A C21A 2.8(17) . . . . ?
N2A C20A C21A C22A -1.7(15) . . . . ?
C19A C20A C21A C22A 176.6(10) . . . . ?
C20A C21A C22A C23A 1.8(14) . . . . ?
C21A C22A C23A C24A -1.4(14) . . . . ?
C20A N2A C24A C23A -0.9(19) . . . . ?
Ni1 N2A C24A C23A -178.5(9) . . . . ?
C22A C23A C24A N2A 1.0(16) . . . . ?
Ni1 O2B C1B O1B -2.1(11) . . . . ?
Ni1 O2B C1B C2B -179.1(8) . . . . ?
Ni1 O1B C1B O2B 2.2(11) . . . . ?
Ni1 O1B C1B C2B 179.3(7) . . . . ?
O2B C1B C2B C7B 12.2(13) . . . . ?
O1B C1B C2B C7B -164.8(9) . . . . ?
O2B C1B C2B C3B -174.1(10) . . . . ?
O1B C1B C2B C3B 8.9(14) . . . . ?
C7B C2B C3B C4B -5.4(14) . . . . ?
C1B C2B C3B C4B -179.4(9) . . . . ?
C2B C3B C4B C5B 2.5(16) . . . . ?
C3B C4B C5B C6B 2.3(12) . . . . ?
C3B C4B C5B C8B 178.8(8) . . . . ?
C4B C5B C6B C7B -4.1(9) . . . . ?
C8B C5B C6B C7B 179.3(5) . . . . ?
C3B C2B C7B C6B 3.6(10) . . . . ?
C1B C2B C7B C6B 177.4(6) . . . . ?
C5B C6B C7B C2B 1.2(9) . . . . ?
C4B C5B C8B C13B 156.0(14) . . . . ?
C6B C5B C8B C13B -27.6(15) . . . . ?
C4B C5B C8B C9B -22.7(10) . . . . ?
C6B C5B C8B C9B 153.7(5) . . . . ?
C13B C8B C9B C10B -0.7(14) . . . . ?
C5B C8B C9B C10B 178.1(5) . . . . ?
C8B C9B C10B C11B 2.7(8) . . . . ?
C9B C10B C11B C12B -2.0(15) . . . . ?
C9B C10B C11B C14B 179.3(7) . . . . ?
C10B C11B C12B C13B -1(3) . . . . ?
C14B C11B C12B C13B 178.1(18) . . . . ?
C11B C12B C13B C8B 2(4) . . . . ?
C9B C8B C13B C12B -2(3) . . . . ?
C5B C8B C13B C12B 179.4(18) . . . . ?
Ni1 O3B C14B O4B 0.0(13) 4_776 . . . ?
Ni1 O3B C14B C11B -176.6(9) 4_776 . . . ?
Ni1 O4B C14B O3B 0.0(14) 4_776 . . . ?
Ni1 O4B C14B C11B 176.7(8) 4_776 . . . ?
C10B C11B C14B O3B 22.7(13) . . . . ?
C12B C11B C14B O3B -156.0(15) . . . . ?
C10B C11B C14B O4B -154.0(11) . . . . ?
C12B C11B C14B O4B 27.4(19) . . . . ?
C19B N1B C15B C16B 1(4) . . . . ?
Ni1 N1B C15B C16B 177(2) . . . . ?
N1B C15B C16B C17B 2(4) . . . . ?
C15B C16B C17B C18B 1(3) . . . . ?
C16B C17B C18B C19B -6(4) . . . . ?
C15B N1B C19B C18B -7(4) . . . . ?
Ni1 N1B C19B C18B 177(2) . . . . ?
C15B N1B C19B C20B -180(3) . . . . ?
Ni1 N1B C19B C20B 5(3) . . . . ?
C17B C18B C19B N1B 9(4) . . . . ?
C17B C18B C19B C20B -179(2) . . . . ?
C24B N2B C20B C21B -4(4) . . . . ?
Ni1 N2B C20B C21B 179.4(18) . . . . ?
C24B N2B C20B C19B 177(3) . . . . ?
Ni1 N2B C20B C19B 0(3) . . . . ?
N1B C19B C20B N2B -3(4) . . . . ?
C18B C19B C20B N2B -175(3) . . . . ?
N1B C19B C20B C21B 178(2) . . . . ?
C18B C19B C20B C21B 5(4) . . . . ?
N2B C20B C21B C22B 3(3) . . . . ?
C19B C20B C21B C22B -178(2) . . . . ?
C20B C21B C22B C23B -3(3) . . . . ?
C21B C22B C23B C24B 3(4) . . . . ?
C20B N2B C24B C23B 4(4) . . . . ?
Ni1 N2B C24B C23B -179(2) . . . . ?
C22B C23B C24B N2B -4(4) . . . . ?
