#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:38:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346655.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_4346655
loop_
_publ_author_name
'Nguyen, Phuong T. K.'
'Nguyen, Huong T. D.'
'Pham, Hung Q.'
'Kim, Jaheon'
'Cordova, Kyle E.'
'Furukawa, Hiroyasu'
_publ_section_title
;
 Synthesis and Selective CO2 Capture Properties of a Series of Hexatopic
 Linker-Based Metal-Organic Frameworks.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10065
_journal_page_last               10072
_journal_paper_doi               10.1021/acs.inorgchem.5b01900
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.5(C96 H48 Ni4 O24)'
_chemical_formula_sum            'C48 H24 Ni2 O12'
_chemical_formula_weight         910.09
_chemical_name_systematic        NiCPB
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_cell_angle_alpha                90
_cell_angle_beta                 123.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2264(3)
_cell_length_b                   29.4379(6)
_cell_length_c                   12.4371(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.261
_cell_measurement_theta_min      3.002
_cell_volume                     4980.83(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40304
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.352
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.917041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0655 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       'solvothermal reaction in DMF/EtOH'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.056
_platon_squeeze_details
;
;
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0550
_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)+(0.0694P)²+18.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             4450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01900_si_002.cif
_cod_data_source_block           nicpb
_cod_database_code               4346655
_shelxl_version_number           2013-4
_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_max   0.925
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C16(H16), C17(H17), C19(H19), C20(H20),
 C23(H23), C24(H24), C26(H26), C27(H27)
;
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_original_sample_id NiCPB
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 1.0000 -0.24299(3) 0.7500 0.0149(2) Uani 1 2 d S T P
Ni2 Ni 1.0000 0.10384(3) 0.7500 0.0152(2) Uani 1 2 d S T P
O1 O 0.50927(16) -0.33463(7) 0.6693(2) 0.0140(5) Uani 1 1 d . . .
O2 O 0.57761(16) 0.19708(7) 0.8285(2) 0.0140(5) Uani 1 1 d . . .
O3 O 0.88722(18) -0.19671(8) 0.6676(2) 0.0194(6) Uani 1 1 d . . .
O4 O 0.93862(17) -0.22444(8) 0.8577(2) 0.0176(5) Uani 1 1 d . . .
O5 O 0.85200(17) 0.08895(8) 0.6667(2) 0.0180(6) Uani 1 1 d . . .
O6 O 0.96767(17) 0.05648(8) 0.8454(2) 0.0201(6) Uani 1 1 d . . .
C1 C 0.5000 -0.31280(15) 0.7500 0.0114(10) Uani 1 2 d S T P
C2 C 0.5000 -0.26211(15) 0.7500 0.0103(10) Uani 1 2 d S T P
C3 C 0.4797(2) -0.23872(11) 0.6412(3) 0.0130(7) Uani 1 1 d . . .
H3 H 0.4658 -0.2549 0.5669 0.016 Uiso 1 1 calc R . .
C4 C 0.4798(2) -0.19130(11) 0.6418(3) 0.0125(7) Uani 1 1 d . . .
H4 H 0.4659 -0.1752 0.5675 0.015 Uiso 1 1 calc R . .
C5 C 0.5000 -0.16744(15) 0.7500 0.0089(9) Uani 1 2 d S T P
C6 C 0.5000 -0.11662(15) 0.7500 0.0079(9) Uani 1 2 d S T P
C7 C 0.5784(2) -0.09283(11) 0.7579(3) 0.0084(7) Uani 1 1 d . . .
C8 C 0.5780(2) -0.04536(11) 0.7567(3) 0.0082(7) Uani 1 1 d . . .
C9 C 0.5000 -0.02115(15) 0.7500 0.0080(9) Uani 1 2 d S T P
C10 C 0.5000 0.02927(15) 0.7500 0.0076(9) Uani 1 2 d S T P
C11 C 0.5810(2) 0.05355(11) 0.8444(3) 0.0108(7) Uani 1 1 d . . .
H11 H 0.6365 0.0376 0.9106 0.013 Uiso 1 1 calc R . .
C12 C 0.5824(2) 0.10078(11) 0.8437(3) 0.0106(7) Uani 1 1 d . . .
H12 H 0.6395 0.1166 0.9072 0.013 Uiso 1 1 calc R . .
C13 C 0.5000 0.12521(16) 0.7500 0.0111(10) Uani 1 2 d S T P
C14 C 0.5000 0.17557(16) 0.7500 0.0118(10) Uani 1 2 d S T P
C15 C 0.6596(2) -0.11945(11) 0.7642(3) 0.0093(7) Uani 1 1 d . . .
C16 C 0.6615(3) -0.12400(15) 0.6554(4) 0.0297(10) Uani 1 1 d . . .
H16 H 0.6126 -0.1094 0.5783 0.036 Uiso 1 1 calc R . .
C17 C 0.7334(3) -0.14945(16) 0.6569(4) 0.0359(12) Uani 1 1 d . . .
H17 H 0.7334 -0.1522 0.5808 0.043 Uiso 1 1 calc R . .
C18 C 0.8055(2) -0.17096(11) 0.7676(3) 0.0123(7) Uani 1 1 d . . .
C19 C 0.8046(3) -0.16610(12) 0.8771(3) 0.0179(8) Uani 1 1 d . . .
H19 H 0.8539 -0.1805 0.9541 0.021 Uiso 1 1 calc R . .
C20 C 0.7327(3) -0.14038(12) 0.8762(3) 0.0165(8) Uani 1 1 d . . .
H20 H 0.7335 -0.1371 0.9527 0.020 Uiso 1 1 calc R . .
C21 C 0.8811(2) -0.19898(12) 0.7649(3) 0.0140(7) Uani 1 1 d . . .
C22 C 0.6579(2) -0.01985(11) 0.7574(3) 0.0099(7) Uani 1 1 d . . .
C23 C 0.6346(2) 0.00827(11) 0.6540(3) 0.0129(7) Uani 1 1 d . . .
H23 H 0.5686 0.0097 0.5823 0.016 Uiso 1 1 calc R . .
C24 C 0.7058(3) 0.03407(12) 0.6543(3) 0.0151(7) Uani 1 1 d . . .
H24 H 0.6886 0.0533 0.5838 0.018 Uiso 1 1 calc R . .
C25 C 0.8022(2) 0.03181(11) 0.7574(3) 0.0133(7) Uani 1 1 d . . .
C26 C 0.8272(2) 0.00356(11) 0.8599(3) 0.0149(7) Uani 1 1 d . . .
H26 H 0.8937 0.0018 0.9301 0.018 Uiso 1 1 calc R . .
C27 C 0.7559(2) -0.02230(11) 0.8608(3) 0.0130(7) Uani 1 1 d . . .
H27 H 0.7736 -0.0416 0.9315 0.016 Uiso 1 1 calc R . .
C28 C 0.8783(3) 0.06059(12) 0.7567(4) 0.0182(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
O2 Ni1 O2 63.65(13) 4_646 3_545
O2 Ni1 O4 98.16(9) 4_646 .
O2 Ni1 O4 107.07(9) 3_545 .
O2 Ni1 O4 98.17(9) 3_545 2_756
O2 Ni1 O4 107.07(9) 4_646 2_756
O2 Ni1 C14 31.83(6) 4_646 3_545
O2 Ni1 C14 31.83(6) 3_545 3_545
O2 Ni1 C21 100.78(10) 3_545 2_756
O2 Ni1 C21 100.78(10) 4_646 .
O2 Ni1 C21 136.50(10) 4_646 2_756
O2 Ni1 C21 136.49(10) 3_545 .
O3 Ni1 O2 100.49(9) 2_756 3_545
O3 Ni1 O2 161.12(10) . 3_545
O3 Ni1 O2 100.49(9) . 4_646
O3 Ni1 O2 161.11(10) 2_756 4_646
O3 Ni1 O3 96.79(15) 2_756 .
O3 Ni1 O4 63.17(9) . .
O3 Ni1 O4 96.38(10) 2_756 .
O3 Ni1 O4 63.17(9) 2_756 2_756
O3 Ni1 O4 96.38(10) . 2_756
O3 Ni1 C14 131.60(7) . 3_545
O3 Ni1 C14 131.60(7) 2_756 3_545
O3 Ni1 C21 31.71(11) . .
O3 Ni1 C21 97.92(11) . 2_756
O3 Ni1 C21 97.92(11) 2_756 .
O3 Ni1 C21 31.71(11) 2_756 2_756
O4 Ni1 O4 150.30(14) . 2_756
O4 Ni1 C14 104.85(7) . 3_545
O4 Ni1 C14 104.85(7) 2_756 3_545
O4 Ni1 C21 31.46(10) 2_756 2_756
O4 Ni1 C21 125.30(11) 2_756 .
O4 Ni1 C21 31.46(10) . .
O4 Ni1 C21 125.30(11) . 2_756
C14 Ni1 C21 122.47(8) 3_545 .
C14 Ni1 C21 122.47(8) 3_545 2_756
C21 Ni1 C21 115.05(16) 2_756 .
O1 Ni2 O1 62.21(12) 4_656 3
O1 Ni2 C1 31.10(6) 3 3
O1 Ni2 C1 31.10(6) 4_656 3
O1 Ni2 C28 138.32(11) 3 .
O1 Ni2 C28 99.56(10) 4_656 .
O1 Ni2 C28 99.56(10) 3 2_756
O1 Ni2 C28 138.32(11) 4_656 2_756
O5 Ni2 O1 93.17(9) . 4_656
O5 Ni2 O1 93.17(9) 2_756 3
O5 Ni2 O1 107.80(9) . 3
O5 Ni2 O1 107.80(9) 2_756 4_656
O5 Ni2 O5 155.66(14) 2_756 .
O5 Ni2 C1 102.17(7) . 3
O5 Ni2 C1 102.17(7) 2_756 3
O5 Ni2 C28 32.07(11) 2_756 2_756
O5 Ni2 C28 128.51(12) 2_756 .
O5 Ni2 C28 32.07(11) . .
O5 Ni2 C28 128.51(12) . 2_756
O6 Ni2 O1 101.44(9) 2_756 3
O6 Ni2 O1 162.19(9) . 3
O6 Ni2 O1 101.44(9) . 4_656
O6 Ni2 O1 162.19(9) 2_756 4_656
O6 Ni2 O5 99.03(10) 2_756 .
O6 Ni2 O5 63.89(9) 2_756 2_756
O6 Ni2 O5 99.02(10) . 2_756
O6 Ni2 O5 63.89(9) . .
O6 Ni2 O6 95.59(14) 2_756 .
O6 Ni2 C1 132.21(7) . 3
O6 Ni2 C1 132.21(7) 2_756 3
O6 Ni2 C28 31.84(11) 2_756 2_756
O6 Ni2 C28 97.66(11) . 2_756
O6 Ni2 C28 97.66(11) 2_756 .
O6 Ni2 C28 31.84(11) . .
C28 Ni2 C1 122.21(8) 2_756 3
C28 Ni2 C1 122.21(8) . 3
C28 Ni2 C28 115.58(17) 2_756 .
C1 O1 Ni2 89.4(2) . 3_445
C14 O2 Ni1 88.2(2) . 3_455
C21 O3 Ni1 90.0(2) . .
C21 O4 Ni1 86.7(2) . .
C28 O5 Ni2 87.5(2) . .
C28 O6 Ni2 87.9(2) . .
O1 C1 Ni2 59.5(2) 2_656 3_445
O1 C1 Ni2 59.5(2) . 3_445
O1 C1 O1 119.1(4) . 2_656
O1 C1 C2 120.5(2) 2_656 .
O1 C1 C2 120.5(2) . .
C2 C1 Ni2 180.0 . 3_445
C3 C2 C1 119.7(2) 2_656 .
C3 C2 C1 119.7(2) . .
C3 C2 C3 120.5(4) 2_656 .
C2 C3 H3 120.3 . .
C2 C3 C4 119.4(3) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.7 . .
C4 C5 C4 119.3(4) 2_656 .
C4 C5 C6 120.4(2) . .
C4 C5 C6 120.4(2) 2_656 .
C7 C6 C5 119.8(2) . .
C7 C6 C5 119.8(2) 2_656 .
C7 C6 C7 120.3(4) . 2_656
C6 C7 C15 118.6(3) . .
C8 C7 C6 119.8(3) . .
C8 C7 C15 121.6(3) . .
C7 C8 C9 120.2(3) . .
C7 C8 C22 120.2(3) . .
C9 C8 C22 119.5(3) . .
C8 C9 C8 119.5(4) 2_656 .
C8 C9 C10 120.3(2) 2_656 .
C8 C9 C10 120.3(2) . .
C11 C10 C9 120.9(2) . .
C11 C10 C9 120.9(2) 2_656 .
C11 C10 C11 118.2(4) 2_656 .
C10 C11 H11 119.4 . .
C10 C11 C12 121.3(3) . .
C12 C11 H11 119.4 . .
C11 C12 H12 119.8 . .
C11 C12 C13 120.5(3) . .
C13 C12 H12 119.8 . .
C12 C13 C12 118.2(4) . 2_656
C12 C13 C14 120.9(2) 2_656 .
C12 C13 C14 120.9(2) . .
O2 C14 Ni1 60.0(2) 2_656 3_455
O2 C14 Ni1 60.0(2) . 3_455
O2 C14 O2 119.9(4) . 2_656
O2 C14 C13 120.0(2) 2_656 .
O2 C14 C13 120.0(2) . .
C13 C14 Ni1 180.0 . 3_455
C16 C15 C7 119.3(3) . .
C16 C15 C20 118.6(3) . .
C20 C15 C7 122.1(3) . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.8(3) . .
C17 C16 H16 119.6 . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.9(3) . .
C18 C17 H17 119.6 . .
C17 C18 C21 119.3(3) . .
C19 C18 C17 118.6(3) . .
C19 C18 C21 122.1(3) . .
C18 C19 H19 119.6 . .
C18 C19 C20 120.8(3) . .
C20 C19 H19 119.6 . .
C15 C20 H20 119.8 . .
C19 C20 C15 120.4(3) . .
C19 C20 H20 119.8 . .
O3 C21 Ni1 58.25(17) . .
O3 C21 C18 119.0(3) . .
O4 C21 Ni1 61.82(17) . .
O4 C21 O3 120.1(3) . .
O4 C21 C18 120.9(3) . .
C18 C21 Ni1 177.2(3) . .
C23 C22 C8 119.6(3) . .
C23 C22 C27 118.6(3) . .
C27 C22 C8 121.8(3) . .
C22 C23 H23 119.4 . .
C24 C23 C22 121.1(3) . .
C24 C23 H23 119.4 . .
C23 C24 H24 120.1 . .
C23 C24 C25 119.9(3) . .
C25 C24 H24 120.1 . .
C24 C25 C28 119.1(3) . .
C26 C25 C24 120.0(3) . .
C26 C25 C28 121.0(3) . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.5(3) . .
C27 C26 H26 119.7 . .
C22 C27 H27 120.1 . .
C26 C27 C22 119.9(3) . .
C26 C27 H27 120.1 . .
O5 C28 Ni2 60.40(17) . .
O5 C28 C25 119.6(3) . .
O6 C28 Ni2 60.27(18) . .
O6 C28 O5 120.6(3) . .
O6 C28 C25 119.8(3) . .
C25 C28 Ni2 177.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.077(2) 3_545
Ni1 O2 2.077(2) 4_646
Ni1 O3 2.052(2) .
Ni1 O3 2.052(2) 2_756
Ni1 O4 2.131(2) .
Ni1 O4 2.131(2) 2_756
Ni1 C14 2.397(5) 3_545
Ni1 C21 2.413(3) 2_756
Ni1 C21 2.413(3) .
Ni2 O1 2.115(2) 4_656
Ni2 O1 2.115(2) 3
Ni2 O5 2.079(2) .
Ni2 O5 2.079(2) 2_756
Ni2 O6 2.075(2) .
Ni2 O6 2.075(2) 2_756
Ni2 C1 2.454(5) 3
Ni2 C28 2.388(3) 2_756
Ni2 C28 2.388(3) .
O1 Ni2 2.115(2) 3_445
O1 C1 1.268(3) .
O2 Ni1 2.076(2) 3_455
O2 C14 1.265(3) .
O3 C21 1.268(4) .
O4 C21 1.261(4) .
O5 C28 1.269(4) .
O6 C28 1.261(4) .
C1 Ni2 2.454(5) 3_445
C1 O1 1.268(3) 2_656
C1 C2 1.492(6) .
C2 C3 1.389(4) .
C2 C3 1.389(4) 2_656
C3 H3 0.9500 .
C3 C4 1.396(5) .
C4 H4 0.9500 .
C4 C5 1.389(4) .
C5 C4 1.389(4) 2_656
C5 C6 1.496(6) .
C6 C7 1.408(4) .
C6 C7 1.408(4) 2_656
C7 C8 1.397(5) .
C7 C15 1.497(4) .
C8 C9 1.414(4) .
C8 C22 1.495(4) .
C9 C8 1.414(4) 2_656
C9 C10 1.484(6) .
C10 C11 1.391(4) 2_656
C10 C11 1.391(4) .
C11 H11 0.9500 .
C11 C12 1.391(5) .
C12 H12 0.9500 .
C12 C13 1.401(4) .
C13 C12 1.401(4) 2_656
C13 C14 1.482(7) .
C14 Ni1 2.398(5) 3_455
C14 O2 1.265(3) 2_656
C15 C16 1.377(5) .
C15 C20 1.388(5) .
C16 H16 0.9500 .
C16 C17 1.379(5) .
C17 H17 0.9500 .
C17 C18 1.382(5) .
C18 C19 1.376(5) .
C18 C21 1.494(4) .
C19 H19 0.9500 .
C19 C20 1.387(5) .
C20 H20 0.9500 .
C22 C23 1.397(5) .
C22 C27 1.399(5) .
C23 H23 0.9500 .
C23 C24 1.381(5) .
C24 H24 0.9500 .
C24 C25 1.381(5) .
C25 C26 1.384(5) .
C25 C28 1.503(5) .
C26 H26 0.9500 .
C26 C27 1.391(5) .
C27 H27 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_4
Ni1 O2 C14 O2 0.000(1) 3_455 2_656
Ni1 O2 C14 C13 180.000(0) 3_455 .
Ni1 O3 C21 O4 0.6(3) . .
Ni1 O3 C21 C18 -179.7(3) . .
Ni1 O4 C21 O3 -0.6(3) . .
Ni1 O4 C21 C18 179.8(3) . .
Ni2 O1 C1 O1 -0.001(1) 3_445 2_656
Ni2 O1 C1 C2 180.000(0) 3_445 .
Ni2 O5 C28 O6 3.1(3) . .
Ni2 O5 C28 C25 -177.1(3) . .
Ni2 O6 C28 O5 -3.1(3) . .
Ni2 O6 C28 C25 177.1(3) . .
O1 C1 C2 C3 19.90(19) 2_656 2_656
O1 C1 C2 C3 19.90(19) . .
O1 C1 C2 C3 -160.10(19) 2_656 .
O1 C1 C2 C3 -160.10(19) . 2_656
C1 C2 C3 C4 -180.0(2) . .
C2 C3 C4 C5 0.0(4) . .
C3 C2 C3 C4 0.0(2) 2_656 .
C3 C4 C5 C4 0.0(2) . 2_656
C3 C4 C5 C6 -180.0(2) . .
C4 C5 C6 C7 -74.1(2) 2_656 2_656
C4 C5 C6 C7 -74.1(2) . .
C4 C5 C6 C7 105.9(2) 2_656 .
C4 C5 C6 C7 105.9(2) . 2_656
C5 C6 C7 C8 179.4(2) . .
C5 C6 C7 C15 0.9(3) . .
C6 C7 C8 C9 1.2(4) . .
C6 C7 C8 C22 -176.5(2) . .
C6 C7 C15 C16 101.4(4) . .
C6 C7 C15 C20 -77.6(4) . .
C7 C6 C7 C8 -0.6(2) 2_656 .
C7 C6 C7 C15 -179.1(3) 2_656 .
C7 C8 C9 C8 -0.6(2) . 2_656
C7 C8 C9 C10 179.4(2) . .
C7 C8 C22 C23 117.9(3) . .
C7 C8 C22 C27 -63.8(4) . .
C7 C15 C16 C17 -178.0(4) . .
C7 C15 C20 C19 177.7(3) . .
C8 C7 C15 C16 -77.0(4) . .
C8 C7 C15 C20 103.9(4) . .
C8 C9 C10 C11 127.7(2) . 2_656
C8 C9 C10 C11 127.7(2) 2_656 .
C8 C9 C10 C11 -52.3(2) 2_656 2_656
C8 C9 C10 C11 -52.3(2) . .
C8 C22 C23 C24 176.8(3) . .
C8 C22 C27 C26 -177.2(3) . .
C9 C8 C22 C23 -59.8(4) . .
C9 C8 C22 C27 118.4(3) . .
C9 C10 C11 C12 178.7(2) . .
C10 C11 C12 C13 2.5(4) . .
C11 C10 C11 C12 -1.3(2) 2_656 .
C11 C12 C13 C12 -1.2(2) . 2_656
C11 C12 C13 C14 178.8(2) . .
C12 C13 C14 O2 5.91(19) 2_656 2_656
C12 C13 C14 O2 5.92(19) . .
C12 C13 C14 O2 -174.08(19) . 2_656
C12 C13 C14 O2 -174.09(19) 2_656 .
C15 C7 C8 C9 179.7(2) . .
C15 C7 C8 C22 1.9(5) . .
C15 C16 C17 C18 -0.1(7) . .
C16 C15 C20 C19 -1.4(5) . .
C16 C17 C18 C19 -0.6(7) . .
C16 C17 C18 C21 178.8(4) . .
C17 C18 C19 C20 0.3(6) . .
C17 C18 C21 O3 11.1(5) . .
C17 C18 C21 O4 -169.2(4) . .
C18 C19 C20 C15 0.7(6) . .
C19 C18 C21 O3 -169.5(3) . .
C19 C18 C21 O4 10.2(5) . .
C20 C15 C16 C17 1.1(6) . .
C21 C18 C19 C20 -179.1(3) . .
C22 C8 C9 C8 177.1(3) . 2_656
C22 C8 C9 C10 -2.9(3) . .
C22 C23 C24 C25 0.9(5) . .
C23 C22 C27 C26 1.1(5) . .
C23 C24 C25 C26 0.3(5) . .
C23 C24 C25 C28 -179.2(3) . .
C24 C25 C26 C27 -0.8(5) . .
C24 C25 C28 O5 5.4(5) . .
C24 C25 C28 O6 -174.8(3) . .
C25 C26 C27 C22 0.1(5) . .
C26 C25 C28 O5 -174.1(3) . .
C26 C25 C28 O6 5.7(5) . .
C27 C22 C23 C24 -1.5(5) . .
C28 C25 C26 C27 178.8(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.914 0.250 -0.009 778 213 ' '
2 0.414 0.750 -0.009 778 213 ' '
