#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:16:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128614.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_7128614
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_LTphase
_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
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.713(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6961(15)
_cell_length_b                   28.012(6)
_cell_length_c                   14.695(3)
_cell_measurement_reflns_used    4148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.60
_cell_volume                     3122.6(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27343
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       Rod
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     1563
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0850
_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)+(0.0495P)²+21.0059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           NiCP_LTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128614
_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   0.935
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 0.74233(9) 0.89159(3) 0.45382(6) 0.0185(2) Uani 1 1 d . U . . .
O1A O 0.480(2) 0.8775(6) 0.4241(12) 0.017(3) Uani 0.613(6) 1 d D U P A 1
O2A O 0.6596(16) 0.8473(5) 0.3335(10) 0.020(3) Uani 0.613(6) 1 d D U P A 1
O3A O -0.6784(16) 0.6710(5) 0.0392(11) 0.024(3) Uani 0.613(6) 1 d D U P A 1
O4A O -0.489(4) 0.6229(16) -0.015(4) 0.022(4) Uani 0.613(6) 1 d D U P A 1
C1A C 0.5048(17) 0.8532(7) 0.3525(15) 0.020(3) Uani 0.613(6) 1 d D U P A 1
C2A C 0.3508(15) 0.8297(4) 0.2949(8) 0.022(3) Uani 0.613(6) 1 d D U P A 1
C3A C 0.1808(17) 0.8357(8) 0.315(2) 0.025(4) Uani 0.613(6) 1 d D U P A 1
H3A H 0.161757 0.857502 0.361629 0.029 Uiso 0.613(6) 1 calc R U P A 1
C4A C 0.0385(18) 0.8102(5) 0.2666(13) 0.026(4) Uani 0.613(6) 1 d D U P A 1
H4A H -0.076106 0.814754 0.281102 0.031 Uiso 0.613(6) 1 calc R U P A 1
C5A C 0.0633(11) 0.7783(4) 0.1976(8) 0.029(2) Uani 0.613(6) 1 d D U P A 1
C6A C 0.2347(12) 0.7733(4) 0.1747(8) 0.034(2) Uani 0.613(6) 1 d D U P A 1
H6A H 0.253898 0.753017 0.125625 0.041 Uiso 0.613(6) 1 calc R U P A 1
C7A C 0.3737(12) 0.7987(4) 0.2252(8) 0.028(2) Uani 0.613(6) 1 d D U P A 1
H7A H 0.488718 0.794439 0.211091 0.034 Uiso 0.613(6) 1 calc R U P A 1
C8A C -0.0868(12) 0.7496(4) 0.1468(8) 0.033(2) Uani 0.613(6) 1 d D U P A 1
C9A C -0.2587(13) 0.7669(4) 0.1366(8) 0.047(3) Uani 0.613(6) 1 d D U P A 1
H9A H -0.280627 0.798421 0.155611 0.057 Uiso 0.613(6) 1 calc R U P A 1
C10A C -0.3974(13) 0.7378(4) 0.0985(8) 0.034(2) Uani 0.613(6) 1 d D U P A 1
H10A H -0.514577 0.749541 0.092924 0.041 Uiso 0.613(6) 1 calc R U P A 1
C11A C -0.3699(13) 0.6919(4) 0.0682(9) 0.030(3) Uani 0.613(6) 1 d D U P A 1
C12A C -0.1968(15) 0.6722(7) 0.0815(14) 0.023(3) Uani 0.613(6) 1 d D U P A 1
H12A H -0.177580 0.641131 0.059449 0.028 Uiso 0.613(6) 1 calc R U P A 1
C13A C -0.0569(15) 0.6988(4) 0.1267(8) 0.019(2) Uani 0.613(6) 1 d D U P A 1
H13A H 0.056038 0.684750 0.144544 0.023 Uiso 0.613(6) 1 calc R U P A 1
C14A C -0.5185(18) 0.6596(5) 0.0302(12) 0.025(3) Uani 0.613(6) 1 d D U P A 1
N1A N 0.756(4) 0.9500(4) 0.3692(8) 0.020(2) Uani 0.64(3) 1 d D U P A 3
N2A N 0.734(2) 0.9454(4) 0.5477(8) 0.018(2) Uani 0.64(3) 1 d D U P A 3
C15A C 0.767(4) 0.9478(4) 0.2783(9) 0.024(3) Uani 0.64(3) 1 d D U P A 3
H15A H 0.755279 0.917675 0.248165 0.029 Uiso 0.64(3) 1 calc R U P A 3
C16A C 0.796(2) 0.9885(5) 0.2270(9) 0.034(3) Uani 0.64(3) 1 d D U P A 3
H16A H 0.805428 0.986510 0.163435 0.041 Uiso 0.64(3) 1 calc R U P A 3
C17A C 0.812(2) 1.0323(4) 0.2747(11) 0.030(3) Uani 0.64(3) 1 d D U P A 3
H17A H 0.828714 1.060863 0.242564 0.035 Uiso 0.64(3) 1 calc R U P A 3
C18A C 0.802(2) 1.0341(4) 0.3666(10) 0.024(3) Uani 0.64(3) 1 d D U P A 3
H18A H 0.817716 1.063680 0.398612 0.029 Uiso 0.64(3) 1 calc R U P A 3
C19A C 0.770(3) 0.9928(4) 0.4135(9) 0.021(2) Uani 0.64(3) 1 d D U P A 3
C20A C 0.752(3) 0.9899(4) 0.5113(9) 0.017(2) Uani 0.64(3) 1 d D U P A 3
C21A C 0.7479(19) 1.0307(4) 0.5668(10) 0.019(2) Uani 0.64(3) 1 d D U P A 3
H21A H 0.762161 1.061649 0.542499 0.022 Uiso 0.64(3) 1 calc R U P A 3
C22A C 0.7229(16) 1.0251(5) 0.6571(10) 0.022(3) Uani 0.64(3) 1 d D U P A 3
H22A H 0.717648 1.052225 0.695351 0.026 Uiso 0.64(3) 1 calc R U P A 3
C23A C 0.7056(18) 0.9792(5) 0.6919(9) 0.025(3) Uani 0.64(3) 1 d D U P A 3
H23A H 0.689690 0.975072 0.754117 0.030 Uiso 0.64(3) 1 calc R U P A 3
C24A C 0.711(2) 0.9400(5) 0.6360(9) 0.026(3) Uani 0.64(3) 1 d D U P A 3
H24A H 0.699718 0.908933 0.660006 0.031 Uiso 0.64(3) 1 calc R U P A 3
O1B O 0.470(4) 0.8831(11) 0.410(2) 0.020(5) Uani 0.387(6) 1 d D U P A 2
O2B O 0.658(3) 0.8381(8) 0.3498(16) 0.014(4) Uani 0.387(6) 1 d D U P A 2
O3B O -0.678(3) 0.6587(9) 0.059(2) 0.025(4) Uani 0.387(6) 1 d D U P A 2
O4B O -0.490(6) 0.618(2) -0.011(6) 0.021(5) Uani 0.387(6) 1 d D U P A 2
C1B C 0.500(3) 0.8465(11) 0.362(2) 0.019(4) Uani 0.387(6) 1 d D U P A 2
C2B C 0.350(2) 0.8166(6) 0.3175(14) 0.020(3) Uani 0.387(6) 1 d D U P A 2
C3B C 0.177(3) 0.8293(13) 0.324(3) 0.021(4) Uani 0.387(6) 1 d D U P A 2
H3B H 0.154920 0.856996 0.357963 0.025 Uiso 0.387(6) 1 calc R U P A 2
C4B C 0.037(3) 0.8011(9) 0.282(2) 0.023(4) Uani 0.387(6) 1 d D U P A 2
H4B H -0.080415 0.811448 0.281844 0.028 Uiso 0.387(6) 1 calc R U P A 2
C5B C 0.0673(16) 0.7582(6) 0.2400(13) 0.030(3) Uani 0.387(6) 1 d D U P A 2
C6B C 0.2435(17) 0.7430(6) 0.2409(13) 0.033(3) Uani 0.387(6) 1 d D U P A 2
H6B H 0.267170 0.712854 0.216156 0.039 Uiso 0.387(6) 1 calc R U P A 2
C7B C 0.3814(17) 0.7731(5) 0.2787(12) 0.026(3) Uani 0.387(6) 1 d D U P A 2
H7B H 0.499522 0.763534 0.277837 0.031 Uiso 0.387(6) 1 calc R U P A 2
C8B C -0.0855(16) 0.7295(6) 0.1928(11) 0.031(3) Uani 0.387(6) 1 d D U P A 2
C9B C -0.2445(17) 0.7279(5) 0.2263(11) 0.036(3) Uani 0.387(6) 1 d D U P A 2
H9B H -0.257408 0.745606 0.279861 0.043 Uiso 0.387(6) 1 calc R U P A 2
C10B C -0.3838(18) 0.7007(5) 0.1820(11) 0.031(3) Uani 0.387(6) 1 d D U P A 2
H10B H -0.490742 0.699240 0.206087 0.038 Uiso 0.387(6) 1 calc R U P A 2
C11B C -0.367(2) 0.6754(6) 0.1018(12) 0.030(3) Uani 0.387(6) 1 d D U P A 2
C12B C -0.202(2) 0.6754(11) 0.069(2) 0.025(4) Uani 0.387(6) 1 d D U P A 2
H12B H -0.187140 0.654444 0.020325 0.030 Uiso 0.387(6) 1 calc R U P A 2
C13B C -0.064(3) 0.7052(7) 0.1065(14) 0.026(4) Uani 0.387(6) 1 d D U P A 2
H13B H 0.037835 0.709529 0.078351 0.031 Uiso 0.387(6) 1 calc R U P A 2
C14B C -0.518(3) 0.6502(10) 0.045(2) 0.025(4) Uani 0.387(6) 1 d D U P A 2
N1B N 0.755(9) 0.9516(7) 0.3847(16) 0.019(3) Uani 0.36(3) 1 d D U P A 4
N2B N 0.746(5) 0.9377(7) 0.5638(13) 0.021(3) Uani 0.36(3) 1 d D U P A 4
C15B C 0.755(7) 0.9543(8) 0.2925(16) 0.025(4) Uani 0.36(3) 1 d D U P A 4
H15B H 0.742692 0.925700 0.257306 0.030 Uiso 0.36(3) 1 calc R U P A 4
C16B C 0.772(4) 0.9978(8) 0.2472(15) 0.028(4) Uani 0.36(3) 1 d D U P A 4
H16B H 0.779272 0.998962 0.183332 0.034 Uiso 0.36(3) 1 calc R U P A 4
C17B C 0.777(4) 1.0395(7) 0.3010(17) 0.026(4) Uani 0.36(3) 1 d D U P A 4
H17B H 0.785021 1.069891 0.273296 0.031 Uiso 0.36(3) 1 calc R U P A 4
C18B C 0.771(4) 1.0362(6) 0.3931(16) 0.022(4) Uani 0.36(3) 1 d D U P A 4
H18B H 0.769528 1.064601 0.428422 0.027 Uiso 0.36(3) 1 calc R U P A 4
C19B C 0.767(6) 0.9921(6) 0.4364(15) 0.018(3) Uani 0.36(3) 1 d D U P A 4
C20B C 0.749(5) 0.9838(7) 0.5330(15) 0.020(3) Uani 0.36(3) 1 d D U P A 4
C21B C 0.740(4) 1.0215(7) 0.5955(17) 0.024(4) Uani 0.36(3) 1 d D U P A 4
H21B H 0.743103 1.053811 0.575982 0.029 Uiso 0.36(3) 1 calc R U P A 4
C22B C 0.728(3) 1.0106(9) 0.6859(17) 0.026(4) Uani 0.36(3) 1 d D U P A 4
H22B H 0.726272 1.035498 0.729533 0.032 Uiso 0.36(3) 1 calc R U P A 4
C23B C 0.718(4) 0.9630(10) 0.7136(15) 0.029(4) Uani 0.36(3) 1 d D U P A 4
H23B H 0.702091 0.955760 0.774792 0.035 Uiso 0.36(3) 1 calc R U P A 4
C24B C 0.732(4) 0.9268(8) 0.6520(14) 0.028(4) Uani 0.36(3) 1 d D U P A 4
H24B H 0.732654 0.894428 0.671235 0.033 Uiso 0.36(3) 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
O1A Ni1 O4B 160.9(18) . 4_776 ?
N1B Ni1 N2B 82.8(7) . . ?
N2A Ni1 N1A 80.4(4) . . ?
O1A Ni1 O4A 157.5(13) . 4_776 ?
O4B Ni1 O1B 165(2) 4_776 . ?
O1A Ni1 O3B 100.5(9) . 4_776 ?
O4A Ni1 O3B 63.4(9) 4_776 4_776 ?
O4B Ni1 O2B 104(3) 4_776 . ?
O1B Ni1 O2B 62.8(6) . . ?
O3B Ni1 O2B 94.2(8) 4_776 . ?
O1A Ni1 O2A 64.4(4) . . ?
O4A Ni1 O2A 102.4(19) 4_776 . ?
O1A Ni1 O3A 98.0(7) . 4_776 ?
O4A Ni1 O3A 62.9(4) 4_776 4_776 ?
O2A Ni1 O3A 91.4(5) . 4_776 ?
C1A O1A Ni1 90.1(9) . . ?
C1A O2A Ni1 84.5(8) . . ?
C14A O3A Ni1 85.6(8) . 4_475 ?
C14A O4A Ni1 90.8(13) . 4_475 ?
O2A C1A O1A 120.9(12) . . ?
O2A C1A C2A 120.0(11) . . ?
O1A C1A C2A 119.0(11) . . ?
C7A C2A C3A 118.2(10) . . ?
C7A C2A C1A 120.8(9) . . ?
C3A C2A C1A 120.8(10) . . ?
C4A C3A C2A 121.0(11) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C5A C4A C3A 120.4(11) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 118.9(9) . . ?
C4A C5A C8A 121.3(9) . . ?
C6A C5A C8A 119.8(9) . . ?
C7A C6A C5A 119.0(9) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C2A C7A C6A 122.4(9) . . ?
C2A C7A H7A 118.8 . . ?
C6A C7A H7A 118.8 . . ?
C9A C8A C13A 119.3(9) . . ?
C9A C8A C5A 120.4(9) . . ?
C13A C8A C5A 118.8(8) . . ?
C10A C9A C8A 119.5(9) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 121.7(9) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A C12A 120.3(9) . . ?
C10A C11A C14A 122.2(9) . . ?
C12A C11A C14A 117.2(10) . . ?
C13A C12A C11A 119.5(12) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C8A 118.6(11) . . ?
C12A C13A H13A 120.7 . . ?
C8A C13A H13A 120.7 . . ?
O4A C14A O3A 120.7(13) . . ?
O4A C14A C11A 119.6(13) . . ?
O3A C14A C11A 119.6(10) . . ?
O4A C14A Ni1 58.2(12) . 4_475 ?
O3A C14A Ni1 62.5(8) . 4_475 ?
C11A C14A Ni1 174.8(13) . 4_475 ?
C15A N1A C19A 120.1(8) . . ?
C15A N1A Ni1 125.1(7) . . ?
C19A N1A Ni1 114.6(6) . . ?
C24A N2A C20A 121.0(7) . . ?
C24A N2A Ni1 126.2(7) . . ?
C20A N2A Ni1 112.8(6) . . ?
N1A C15A C16A 122.3(9) . . ?
N1A C15A H15A 118.9 . . ?
C16A C15A H15A 118.9 . . ?
C15A C16A C17A 116.6(9) . . ?
C15A C16A H16A 121.7 . . ?
C17A C16A H16A 121.7 . . ?
C18A C17A C16A 120.7(9) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C17A C18A C19A 120.2(9) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A H18A 119.9 . . ?
N1A C19A C18A 120.1(9) . . ?
N1A C19A C20A 114.1(7) . . ?
C18A C19A C20A 125.8(8) . . ?
N2A C20A C21A 119.9(8) . . ?
N2A C20A C19A 117.7(7) . . ?
C21A C20A C19A 122.4(8) . . ?
C22A C21A C20A 118.9(9) . . ?
C22A C21A H21A 120.6 . . ?
C20A C21A H21A 120.6 . . ?
C21A C22A C23A 119.6(8) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 120.0(9) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
N2A C24A C23A 120.6(9) . . ?
N2A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C1B O1B Ni1 89.5(16) . . ?
C1B O2B Ni1 87.2(12) . . ?
O2B C1B O1B 119.2(18) . . ?
O2B C1B C2B 121.3(15) . . ?
O1B C1B C2B 119.3(17) . . ?
C7B C2B C3B 119.1(14) . . ?
C7B C2B C1B 120.1(13) . . ?
C3B C2B C1B 120.3(13) . . ?
C4B C3B C2B 119.8(16) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C5B C4B C3B 121.0(16) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C4B C5B C6B 119.1(13) . . ?
C4B C5B C8B 119.7(13) . . ?
C6B C5B C8B 121.2(12) . . ?
C7B C6B C5B 118.9(13) . . ?
C7B C6B H6B 120.5 . . ?
C5B C6B H6B 120.5 . . ?
C2B C7B C6B 121.5(13) . . ?
C2B C7B H7B 119.2 . . ?
C6B C7B H7B 119.2 . . ?
C9B C8B C13B 121.6(13) . . ?
C9B C8B C5B 121.5(12) . . ?
C13B C8B C5B 116.9(13) . . ?
C10B C9B C8B 120.6(14) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C9B C10B C11B 119.9(13) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C12B 119.8(14) . . ?
C10B C11B C14B 122.3(14) . . ?
C12B C11B C14B 117.8(15) . . ?
C13B C12B C11B 122.2(17) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C12B C13B C8B 115.0(16) . . ?
C12B C13B H13B 122.5 . . ?
C8B C13B H13B 122.5 . . ?
O4B C14B O3B 120(2) . . ?
O4B C14B C11B 119.7(19) . . ?
O3B C14B C11B 119.7(16) . . ?
C15B N1B C19B 120.0(11) . . ?
C15B N1B Ni1 124.7(11) . . ?
C19B N1B Ni1 115.3(10) . . ?
C24B N2B C20B 122.5(11) . . ?
C24B N2B Ni1 128.1(11) . . ?
C20B N2B Ni1 109.3(9) . . ?
N1B C15B C16B 122.5(12) . . ?
N1B C15B H15B 118.7 . . ?
C16B C15B H15B 118.7 . . ?
C15B C16B C17B 116.7(12) . . ?
C15B C16B H16B 121.7 . . ?
C17B C16B H16B 121.7 . . ?
C18B C17B C16B 119.9(12) . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 121.2(12) . . ?
C17B C18B H18B 119.4 . . ?
C19B C18B H18B 119.4 . . ?
N1B C19B C18B 119.4(11) . . ?
N1B C19B C20B 113.6(9) . . ?
C18B C19B C20B 126.4(11) . . ?
N2B C20B C21B 119.1(11) . . ?
N2B C20B C19B 118.5(9) . . ?
C21B C20B C19B 122.3(11) . . ?
C22B C21B C20B 118.5(12) . . ?
C22B C21B H21B 120.7 . . ?
C20B C21B H21B 120.7 . . ?
C21B C22B C23B 120.5(12) . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B H22B 119.7 . . ?
C24B C23B C22B 119.7(13) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
N2B C24B C23B 119.5(13) . . ?
N2B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
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 N1B 1.975(18) . ?
Ni1 O1A 2.028(17) . ?
Ni1 N2A 2.052(10) . ?
Ni1 O4B 2.06(4) 4_776 ?
Ni1 N2B 2.065(17) . ?
Ni1 N1A 2.069(11) . ?
Ni1 O4A 2.08(3) 4_776 ?
Ni1 O1B 2.10(3) . ?
Ni1 O3B 2.11(3) 4_776 ?
Ni1 O2B 2.16(2) . ?
Ni1 O2A 2.166(15) . ?
Ni1 O3A 2.182(16) 4_776 ?
O1A C1A 1.293(14) . ?
O2A C1A 1.279(10) . ?
O3A C14A 1.299(10) . ?
O4A C14A 1.265(12) . ?
C1A C2A 1.488(12) . ?
C2A C7A 1.378(12) . ?
C2A C3A 1.398(12) . ?
C3A C4A 1.396(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.422(12) . ?
C5A C8A 1.499(12) . ?
C6A C7A 1.389(12) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.393(13) . ?
C8A C13A 1.479(13) . ?
C9A C10A 1.384(13) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.388(13) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.424(15) . ?
C11A C14A 1.491(12) . ?
C12A C13A 1.384(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1A C15A 1.355(10) . ?
N1A C19A 1.359(9) . ?
N2A C24A 1.346(11) . ?
N2A C20A 1.372(10) . ?
C15A C16A 1.404(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.408(13) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.366(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.392(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.468(11) . ?
C20A C21A 1.409(10) . ?
C21A C22A 1.382(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.398(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.376(11) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
O1B C1B 1.292(17) . ?
O2B C1B 1.279(14) . ?
O3B C14B 1.304(14) . ?
O4B C14B 1.264(16) . ?
C1B C2B 1.487(14) . ?
C2B C7B 1.383(16) . ?
C2B C3B 1.399(15) . ?
C3B C4B 1.394(15) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.388(16) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.419(16) . ?
C5B C8B 1.495(15) . ?
C6B C7B 1.396(16) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(16) . ?
C8B C13B 1.475(17) . ?
C9B C10B 1.384(17) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.401(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.427(18) . ?
C11B C14B 1.490(15) . ?
C12B C13B 1.393(15) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
N1B C15B 1.357(12) . ?
N1B C19B 1.358(11) . ?
N2B C24B 1.352(12) . ?
N2B C20B 1.371(12) . ?
C15B C16B 1.405(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.408(15) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.366(15) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.394(12) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.469(13) . ?
C20B C21B 1.409(11) . ?
C21B C22B 1.382(15) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.398(16) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.377(13) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
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 O2A C1A O1A -2(2) . . . . ?
Ni1 O2A C1A C2A -178.4(19) . . . . ?
Ni1 O1A C1A O2A 2(3) . . . . ?
Ni1 O1A C1A C2A 178.5(17) . . . . ?
O2A C1A C2A C7A 5(3) . . . . ?
O1A C1A C2A C7A -172(2) . . . . ?
O2A C1A C2A C3A 180(2) . . . . ?
O1A C1A C2A C3A 3(3) . . . . ?
C7A C2A C3A C4A 1(3) . . . . ?
C1A C2A C3A C4A -174(2) . . . . ?
C2A C3A C4A C5A 0(3) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C3A C4A C5A C8A 178.4(17) . . . . ?
C4A C5A C6A C7A 3(2) . . . . ?
C8A C5A C6A C7A -177.3(11) . . . . ?
C3A C2A C7A C6A 0(2) . . . . ?
C1A C2A C7A C6A 175.0(15) . . . . ?
C5A C6A C7A C2A -2.1(19) . . . . ?
C4A C5A C8A C9A 27.7(19) . . . . ?
C6A C5A C8A C9A -151.7(11) . . . . ?
C4A C5A C8A C13A -138.4(15) . . . . ?
C6A C5A C8A C13A 42.2(17) . . . . ?
C13A C8A C9A C10A -7.0(13) . . . . ?
C5A C8A C9A C10A -172.9(12) . . . . ?
C8A C9A C10A C11A -1.3(14) . . . . ?
C9A C10A C11A C12A 4(2) . . . . ?
C9A C10A C11A C14A 177.7(13) . . . . ?
C10A C11A C12A C13A 1(3) . . . . ?
C14A C11A C12A C13A -172.2(16) . . . . ?
C11A C12A C13A C8A -10(2) . . . . ?
C9A C8A C13A C12A 12.5(18) . . . . ?
C5A C8A C13A C12A 178.7(13) . . . . ?
Ni1 O4A C14A O3A 2(4) 4_475 . . . ?
Ni1 O4A C14A C11A -174.5(15) 4_475 . . . ?
Ni1 O3A C14A O4A -2(3) 4_475 . . . ?
Ni1 O3A C14A C11A 174.6(15) 4_475 . . . ?
C10A C11A C14A O4A 165(3) . . . . ?
C12A C11A C14A O4A -22(4) . . . . ?
C10A C11A C14A O3A -12(2) . . . . ?
C12A C11A C14A O3A 161.9(17) . . . . ?
C19A N1A C15A C16A 1(4) . . . . ?
Ni1 N1A C15A C16A -173(2) . . . . ?
N1A C15A C16A C17A -1(3) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C16A C17A C18A C19A -3(2) . . . . ?
C15A N1A C19A C18A -3(3) . . . . ?
Ni1 N1A C19A C18A 171.9(17) . . . . ?
C15A N1A C19A C20A 179(2) . . . . ?
Ni1 N1A C19A C20A -6(3) . . . . ?
C17A C18A C19A N1A 3(3) . . . . ?
C17A C18A C19A C20A -178.4(16) . . . . ?
C24A N2A C20A C21A 0(2) . . . . ?
Ni1 N2A C20A C21A 179.7(13) . . . . ?
C24A N2A C20A C19A -177.9(16) . . . . ?
Ni1 N2A C20A C19A 1.4(19) . . . . ?
N1A C19A C20A N2A 3(3) . . . . ?
C18A C19A C20A N2A -174.9(19) . . . . ?
N1A C19A C20A C21A -175(2) . . . . ?
C18A C19A C20A C21A 7(3) . . . . ?
N2A C20A C21A C22A -1(2) . . . . ?
C19A C20A C21A C22A 177.1(15) . . . . ?
C20A C21A C22A C23A 1.2(18) . . . . ?
C21A C22A C23A C24A -0.7(18) . . . . ?
C20A N2A C24A C23A 0(2) . . . . ?
Ni1 N2A C24A C23A -179.0(12) . . . . ?
C22A C23A C24A N2A -0.1(19) . . . . ?
Ni1 O2B C1B O1B 11(4) . . . . ?
Ni1 O2B C1B C2B -173(3) . . . . ?
Ni1 O1B C1B O2B -12(4) . . . . ?
Ni1 O1B C1B C2B 172(3) . . . . ?
O2B C1B C2B C7B 15(5) . . . . ?
O1B C1B C2B C7B -169(4) . . . . ?
O2B C1B C2B C3B -173(3) . . . . ?
O1B C1B C2B C3B 3(6) . . . . ?
C7B C2B C3B C4B -8(5) . . . . ?
C1B C2B C3B C4B 180(3) . . . . ?
C2B C3B C4B C5B 6(5) . . . . ?
C3B C4B C5B C6B 0(4) . . . . ?
C3B C4B C5B C8B -178(3) . . . . ?
C4B C5B C6B C7B -4(3) . . . . ?
C8B C5B C6B C7B 174.4(17) . . . . ?
C3B C2B C7B C6B 4(4) . . . . ?
C1B C2B C7B C6B 176(2) . . . . ?
C5B C6B C7B C2B 2(3) . . . . ?
C4B C5B C8B C9B -35(3) . . . . ?
C6B C5B C8B C9B 146.8(17) . . . . ?
C4B C5B C8B C13B 142(2) . . . . ?
C6B C5B C8B C13B -37(3) . . . . ?
C13B C8B C9B C10B 4.1(17) . . . . ?
C5B C8B C9B C10B -179.4(17) . . . . ?
C8B C9B C10B C11B -1.4(17) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C9B C10B C11B C14B -173(2) . . . . ?
C10B C11B C12B C13B -9(5) . . . . ?
C14B C11B C12B C13B 167(3) . . . . ?
C11B C12B C13B C8B 11(4) . . . . ?
C9B C8B C13B C12B -9(3) . . . . ?
C5B C8B C13B C12B 174(2) . . . . ?
Ni1 O4B C14B O3B 5(5) 4_475 . . . ?
Ni1 O4B C14B C11B 179(3) 4_475 . . . ?
Ni1 O3B C14B O4B -4(5) 4_475 . . . ?
Ni1 O3B C14B C11B -179(3) 4_475 . . . ?
C10B C11B C14B O4B -162(5) . . . . ?
C12B C11B C14B O4B 22(6) . . . . ?
C10B C11B C14B O3B 13(4) . . . . ?
C12B C11B C14B O3B -163(3) . . . . ?
C19B N1B C15B C16B 2(7) . . . . ?
Ni1 N1B C15B C16B -177(4) . . . . ?
N1B C15B C16B C17B -4(6) . . . . ?
C15B C16B C17B C18B 2(4) . . . . ?
C16B C17B C18B C19B 3(4) . . . . ?
C15B N1B C19B C18B 3(7) . . . . ?
Ni1 N1B C19B C18B -178(3) . . . . ?
C15B N1B C19B C20B 175(4) . . . . ?
Ni1 N1B C19B C20B -6(5) . . . . ?
C17B C18B C19B N1B -5(5) . . . . ?
C17B C18B C19B C20B -176(3) . . . . ?
C24B N2B C20B C21B 1(5) . . . . ?
Ni1 N2B C20B C21B 176(3) . . . . ?
C24B N2B C20B C19B 179(3) . . . . ?
Ni1 N2B C20B C19B -6(4) . . . . ?
N1B C19B C20B N2B 9(5) . . . . ?
C18B C19B C20B N2B 179(4) . . . . ?
N1B C19B C20B C21B -174(4) . . . . ?
C18B C19B C20B C21B -3(5) . . . . ?
N2B C20B C21B C22B 0(5) . . . . ?
C19B C20B C21B C22B -178(3) . . . . ?
C20B C21B C22B C23B -2(4) . . . . ?
C21B C22B C23B C24B 4(4) . . . . ?
C20B N2B C24B C23B 1(5) . . . . ?
Ni1 N2B C24B C23B -173(2) . . . . ?
C22B C23B C24B N2B -4(4) . . . . ?
