#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:01:37 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292904 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/14/1571459.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_1571459
loop_
_publ_author_name
'Sikdar, Nivedita'
'Laha, Subhajit'
'Jena, Rohan'
'Dey, Anupam'
'Rahimi, Faruk Ahamed'
'Maji, Tapas Kumar'
_publ_section_title
;
 An adsorbate biased dynamic 3D porous framework for inverse
 CO₂ sieving over C₂H₂.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7698
_journal_page_last               7706
_journal_paper_doi               10.1039/d3sc06611h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C36 H18 Ni4 O19'
_chemical_formula_weight         989.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.9030(10)
_cell_angle_beta                 96.0020(10)
_cell_angle_gamma                101.5900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.07440(10)
_cell_length_b                   13.6038(3)
_cell_length_c                   20.6602(4)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      2.76
_cell_volume                     1905.31(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0792
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.191
_diffrn_reflns_theta_min         1.999
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    2.028
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       Block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         14547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0613P)²+0.1728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10196
_reflns_number_total             14547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06611h2.cif
_cod_data_source_block           Ni_NDC
_cod_depositor_comments          'Adding full bibliography for 1571459.cif.'
_cod_database_code               1571459
_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.
;
loop_
_space_group_symop_operation_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_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 -0.03780(4) 0.64442(2) 0.78876(2) 0.01283(6) Uani 1 1 d . . . . .
Ni2 Ni 0.43189(4) 0.65325(2) 0.78674(2) 0.01292(6) Uani 1 1 d . . . . .
Ni3 Ni 0.17855(4) 0.43885(2) 0.73715(2) 0.01337(6) Uani 1 1 d . . . . .
Ni4 Ni 0.64199(4) 0.44476(2) 0.73276(2) 0.01303(6) Uani 1 1 d . . . . .
O1 O 0.0628(2) 0.78054(12) 0.76152(8) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.3871(2) 0.79880(12) 0.78712(8) 0.0218(3) Uani 1 1 d . . . . .
O3 O 0.2172(2) 1.29433(12) 0.73612(8) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.5413(2) 1.30797(12) 0.75940(8) 0.0218(3) Uani 1 1 d . . . . .
O5 O 0.1034(2) 0.68897(13) 0.88144(7) 0.0232(3) Uani 1 1 d . . . . .
O6 O 0.3970(2) 0.65037(13) 0.88314(7) 0.0217(3) Uani 1 1 d . . . . .
O7 O -0.0895(2) 0.56852(13) 1.17183(7) 0.0206(3) Uani 1 1 d . . . . .
O8 O 0.1627(2) 0.49291(11) 1.18208(7) 0.0156(3) Uani 1 1 d . . . . .
O9 O 0.2028(2) 0.42838(13) 0.63758(7) 0.0231(3) Uani 1 1 d . . . . .
O10 O 0.5027(2) 0.39820(13) 0.64097(7) 0.0231(3) Uani 1 1 d . . . . .
O11 O 0.2320(2) 0.41685(11) 0.29860(7) 0.0163(3) Uani 1 1 d . . . . .
O12 O 0.4812(2) 0.33819(13) 0.30381(7) 0.0224(3) Uani 1 1 d . . . . .
O13 O 0.1560(2) 0.58533(11) 0.74194(7) 0.0141(3) Uani 1 1 d . . . . .
O14 O -0.2617(2) 0.71193(12) 0.82946(8) 0.0216(3) Uani 1 1 d . . . . .
O15 O 0.4527(2) 0.50597(11) 0.77968(7) 0.0136(3) Uani 1 1 d . . . . .
O16 O 0.8707(2) 0.37691(12) 0.69338(8) 0.0211(3) Uani 1 1 d . . . . .
O17 O -0.2161(4) 0.89750(18) 0.80080(15) 0.0669(8) Uani 1 1 d . . . . .
O18 O -0.2585(13) 0.7371(10) 0.9656(6) 0.441(8) Uani 1 1 d . . . . .
O19 O 0.7591(4) 0.17817(19) 0.68974(14) 0.0661(8) Uani 1 1 d . . . . .
C1 C 0.2379(3) 0.83041(16) 0.77015(10) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.2698(3) 0.93974(16) 0.76065(11) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.3910(4) 1.01310(18) 0.80854(12) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.453681 0.993704 0.844767 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4223(4) 1.11678(17) 0.80390(12) 0.0239(5) Uani 1 1 d . . . . .
H4 H 0.504599 1.165234 0.837035 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3325(3) 1.14689(16) 0.75101(11) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.2101(3) 1.07333(16) 0.69865(11) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.1773(3) 0.96775(16) 0.70386(11) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.0593(4) 0.89545(18) 0.65041(12) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.034986 0.826505 0.653003 0.033 Uiso 1 1 calc R U . . .
C9 C -0.0189(5) 0.9253(2) 0.59540(13) 0.0361(6) Uani 1 1 d . . . . .
H9 H -0.094930 0.876529 0.560995 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0143(5) 1.0285(2) 0.59038(13) 0.0363(6) Uani 1 1 d . . . . .
H10 H -0.039805 1.048011 0.552711 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1262(4) 1.10103(19) 0.64060(12) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.147444 1.169418 0.636622 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3662(3) 1.25973(15) 0.74885(10) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.2517(3) 0.66670(16) 0.90957(10) 0.0176(4) Uani 1 1 d . . . . .
C14 C 0.2433(3) 0.65200(17) 0.98012(10) 0.0183(4) Uani 1 1 d . . . . .
C15 C 0.2784(4) 0.56354(19) 0.99644(11) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.334478 0.521761 0.967842 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2305(4) 0.53485(18) 1.05638(11) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.259051 0.475297 1.067609 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1420(3) 0.59394(16) 1.09852(10) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.1190(3) 0.69135(17) 1.08567(10) 0.0185(4) Uani 1 1 d . . . . .
C19 C 0.1749(4) 0.72168(17) 1.02603(10) 0.0210(4) Uani 1 1 d . . . . .
C20 C 0.1651(5) 0.8208(2) 1.01542(13) 0.0379(7) Uani 1 1 d . . . . .
H20 H 0.200536 0.841174 0.976615 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1051(6) 0.8868(2) 1.06064(14) 0.0499(9) Uani 1 1 d . . . . .
H21 H 0.104327 0.952461 1.053298 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0439(5) 0.8567(2) 1.11865(14) 0.0438(8) Uani 1 1 d . . . . .
H22 H -0.000403 0.901873 1.148867 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0494(4) 0.76174(19) 1.13057(12) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.006870 0.742348 1.168768 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0653(3) 0.55046(15) 1.15500(9) 0.0143(4) Uani 1 1 d . . . . .
C25 C 0.3415(3) 0.40257(16) 0.61105(10) 0.0168(4) Uani 1 1 d . . . . .
C26 C 0.3201(3) 0.37851(17) 0.53658(10) 0.0178(4) Uani 1 1 d . . . . .
C27 C 0.2330(4) 0.43875(19) 0.50201(10) 0.0229(5) Uani 1 1 d . . . . .
H27 H 0.170950 0.485418 0.523897 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2361(4) 0.43094(19) 0.43311(10) 0.0227(5) Uani 1 1 d . . . . .
H28 H 0.176656 0.473011 0.410314 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3254(3) 0.36229(16) 0.39920(10) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.4060(3) 0.29224(17) 0.43287(10) 0.0180(4) Uani 1 1 d . . . . .
C31 C 0.4016(3) 0.30073(17) 0.50271(10) 0.0180(4) Uani 1 1 d . . . . .
C32 C 0.4720(4) 0.2280(2) 0.53564(12) 0.0295(6) Uani 1 1 d . . . . .
H32 H 0.471297 0.232978 0.581011 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5402(5) 0.1514(2) 0.50215(13) 0.0415(8) Uani 1 1 d . . . . .
H33 H 0.584189 0.104291 0.524619 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5446(5) 0.1431(2) 0.43410(13) 0.0417(8) Uani 1 1 d . . . . .
H34 H 0.591671 0.090479 0.411593 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4803(4) 0.21162(19) 0.40024(12) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.485355 0.205219 0.355019 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3482(3) 0.37120(16) 0.32883(9) 0.0149(4) 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 0.0033 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'
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
O13 Ni1 O5 101.87(6) . . ?
O13 Ni1 O1 90.06(6) . . ?
O5 Ni1 O1 93.97(7) . . ?
O13 Ni1 O11 85.72(6) . 2_566 ?
O5 Ni1 O11 168.19(7) . 2_566 ?
O1 Ni1 O11 95.07(6) . 2_566 ?
O13 Ni1 O8 94.13(6) . 2_567 ?
O5 Ni1 O8 86.85(6) . 2_567 ?
O1 Ni1 O8 175.48(6) . 2_567 ?
O11 Ni1 O8 83.55(6) 2_566 2_567 ?
O13 Ni1 O14 173.75(6) . . ?
O5 Ni1 O14 83.78(6) . . ?
O1 Ni1 O14 86.84(6) . . ?
O11 Ni1 O14 89.14(6) 2_566 . ?
O8 Ni1 O14 88.83(6) 2_567 . ?
O15 Ni2 O13 81.38(6) . . ?
O15 Ni2 O6 86.72(6) . . ?
O13 Ni2 O6 100.06(6) . . ?
O15 Ni2 O12 92.30(6) . 2_666 ?
O13 Ni2 O12 89.85(6) . 2_666 ?
O6 Ni2 O12 169.76(7) . 2_666 ?
O15 Ni2 O2 174.46(6) . . ?
O13 Ni2 O2 93.34(6) . . ?
O6 Ni2 O2 95.89(7) . . ?
O12 Ni2 O2 85.99(6) 2_666 . ?
O15 Ni2 O14 93.23(6) . 1_655 ?
O13 Ni2 O14 173.82(6) . 1_655 ?
O6 Ni2 O14 82.55(6) . 1_655 ?
O12 Ni2 O14 87.34(7) 2_666 1_655 ?
O2 Ni2 O14 91.95(6) . 1_655 ?
O15 Ni3 O13 82.08(6) . . ?
O15 Ni3 O3 94.45(6) . 1_545 ?
O13 Ni3 O3 176.45(6) . 1_545 ?
O15 Ni3 O7 91.13(6) . 2_567 ?
O13 Ni3 O7 92.83(6) . 2_567 ?
O3 Ni3 O7 86.46(7) 1_545 2_567 ?
O15 Ni3 O9 102.05(6) . . ?
O13 Ni3 O9 89.83(6) . . ?
O3 Ni3 O9 91.64(7) 1_545 . ?
O7 Ni3 O9 166.79(7) 2_567 . ?
O15 Ni3 O16 175.34(6) . 1_455 ?
O13 Ni3 O16 93.57(6) . 1_455 ?
O3 Ni3 O16 89.88(6) 1_545 1_455 ?
O7 Ni3 O16 87.42(6) 2_567 1_455 ?
O9 Ni3 O16 79.50(6) . 1_455 ?
O15 Ni4 O10 102.92(6) . . ?
O15 Ni4 O4 91.23(6) . 1_545 ?
O10 Ni4 O4 92.82(7) . 1_545 ?
O15 Ni4 O8 85.65(6) . 2_667 ?
O10 Ni4 O8 167.28(6) . 2_667 ?
O4 Ni4 O8 96.41(6) 1_545 2_667 ?
O15 Ni4 O11 93.76(6) . 2_666 ?
O10 Ni4 O11 86.72(6) . 2_666 ?
O4 Ni4 O11 174.96(6) 1_545 2_666 ?
O8 Ni4 O11 83.32(6) 2_667 2_666 ?
O15 Ni4 O16 172.65(6) . . ?
O10 Ni4 O16 84.15(6) . . ?
O4 Ni4 O16 86.38(6) 1_545 . ?
O8 Ni4 O16 87.72(6) 2_667 . ?
O11 Ni4 O16 88.59(6) 2_666 . ?
C1 O1 Ni1 126.94(14) . . ?
C1 O2 Ni2 131.76(15) . . ?
C12 O3 Ni3 132.33(15) . 1_565 ?
C12 O4 Ni4 125.15(14) . 1_565 ?
C13 O5 Ni1 131.51(14) . . ?
C13 O6 Ni2 125.85(14) . . ?
C24 O7 Ni3 126.00(14) . 2_567 ?
C24 O8 Ni4 119.18(13) . 2_667 ?
C24 O8 Ni1 124.81(14) . 2_567 ?
Ni4 O8 Ni1 97.53(6) 2_667 2_567 ?
C25 O9 Ni3 124.84(14) . . ?
C25 O10 Ni4 135.83(14) . . ?
C36 O11 Ni1 126.75(13) . 2_566 ?
C36 O11 Ni4 117.73(13) . 2_666 ?
Ni1 O11 Ni4 95.60(6) 2_566 2_666 ?
C36 O12 Ni2 129.61(14) . 2_666 ?
Ni1 O13 Ni3 123.47(7) . . ?
Ni1 O13 Ni2 110.51(6) . . ?
Ni3 O13 Ni2 97.90(6) . . ?
Ni1 O14 Ni2 120.09(7) . 1_455 ?
Ni4 O15 Ni3 110.45(6) . . ?
Ni4 O15 Ni2 124.94(7) . . ?
Ni3 O15 Ni2 98.62(6) . . ?
Ni4 O16 Ni3 119.90(7) . 1_655 ?
O2 C1 O1 126.8(2) . . ?
O2 C1 C2 116.6(2) . . ?
O1 C1 C2 116.59(19) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 118.3(2) . . ?
C7 C2 C1 121.6(2) . . ?
C2 C3 C4 121.3(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 C12 118.6(2) . . ?
C6 C5 C12 120.7(2) . . ?
C11 C6 C5 122.2(2) . . ?
C11 C6 C7 118.9(2) . . ?
C5 C6 C7 118.8(2) . . ?
C8 C7 C2 123.2(2) . . ?
C8 C7 C6 117.9(2) . . ?
C2 C7 C6 118.8(2) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 120.5(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C6 120.9(2) . . ?
O3 C12 O4 127.5(2) . . ?
O3 C12 C5 116.6(2) . . ?
O4 C12 C5 115.89(19) . . ?
O6 C13 O5 126.03(19) . . ?
O6 C13 C14 118.4(2) . . ?
O5 C13 C14 115.40(19) . . ?
C15 C14 C19 120.53(19) . . ?
C15 C14 C13 117.87(19) . . ?
C19 C14 C13 121.1(2) . . ?
C14 C15 C16 120.4(2) . . ?
C17 C16 C15 120.8(2) . . ?
C16 C17 C18 119.92(19) . . ?
C16 C17 C24 117.69(19) . . ?
C18 C17 C24 122.34(19) . . ?
C23 C18 C19 118.0(2) . . ?
C23 C18 C17 123.28(19) . . ?
C19 C18 C17 118.63(19) . . ?
C20 C19 C14 122.3(2) . . ?
C20 C19 C18 118.7(2) . . ?
C14 C19 C18 118.9(2) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 C22 120.5(3) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C18 121.3(2) . . ?
O7 C24 O8 124.03(18) . . ?
O7 C24 C17 118.81(19) . . ?
O8 C24 C17 117.13(19) . . ?
O9 C25 O10 125.84(19) . . ?
O9 C25 C26 118.44(19) . . ?
O10 C25 C26 115.67(19) . . ?
C27 C26 C31 120.21(19) . . ?
C27 C26 C25 117.79(19) . . ?
C31 C26 C25 121.81(19) . . ?
C26 C27 C28 120.5(2) . . ?
C29 C28 C27 121.2(2) . . ?
C28 C29 C30 119.93(18) . . ?
C28 C29 C36 116.90(19) . . ?
C30 C29 C36 122.96(18) . . ?
C35 C30 C31 118.2(2) . . ?
C35 C30 C29 123.50(19) . . ?
C31 C30 C29 118.26(19) . . ?
C32 C31 C26 122.03(19) . . ?
C32 C31 C30 118.4(2) . . ?
C26 C31 C30 119.54(19) . . ?
C33 C32 C31 121.4(2) . . ?
C32 C33 C34 120.3(2) . . ?
C35 C34 C33 120.7(2) . . ?
C34 C35 C30 121.2(2) . . ?
O12 C36 O11 123.90(18) . . ?
O12 C36 C29 118.80(19) . . ?
O11 C36 C29 117.24(18) . . ?
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 O13 1.9853(14) . ?
Ni1 O5 2.0073(15) . ?
Ni1 O1 2.0319(16) . ?
Ni1 O11 2.0966(15) 2_566 ?
Ni1 O8 2.1047(15) 2_567 ?
Ni1 O14 2.1639(16) . ?
Ni2 O15 2.0222(14) . ?
Ni2 O13 2.0376(15) . ?
Ni2 O6 2.0377(15) . ?
Ni2 O12 2.0422(15) 2_666 ?
Ni2 O2 2.0661(15) . ?
Ni2 O14 2.1914(17) 1_655 ?
Ni3 O15 2.0125(15) . ?
Ni3 O13 2.0189(14) . ?
Ni3 O3 2.0360(16) 1_545 ?
Ni3 O7 2.0552(15) 2_567 ?
Ni3 O9 2.0675(15) . ?
Ni3 O16 2.2103(16) 1_455 ?
Ni4 O15 1.9740(14) . ?
Ni4 O10 1.9888(15) . ?
Ni4 O4 2.0345(16) 1_545 ?
Ni4 O8 2.0694(15) 2_667 ?
Ni4 O11 2.1409(15) 2_666 ?
Ni4 O16 2.1852(16) . ?
O1 C1 1.267(3) . ?
O2 C1 1.255(3) . ?
O3 C12 1.257(3) . ?
O4 C12 1.259(3) . ?
O5 C13 1.259(3) . ?
O6 C13 1.256(3) . ?
O7 C24 1.242(3) . ?
O8 C24 1.293(2) . ?
O9 C25 1.256(3) . ?
O10 C25 1.256(3) . ?
O11 C36 1.292(3) . ?
O12 C36 1.246(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.372(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.365(3) . ?
C5 C6 1.429(3) . ?
C5 C12 1.514(3) . ?
C6 C11 1.419(3) . ?
C6 C7 1.431(3) . ?
C7 C8 1.423(3) . ?
C8 C9 1.365(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.369(4) . ?
C13 C14 1.507(3) . ?
C14 C15 1.361(3) . ?
C14 C19 1.426(3) . ?
C15 C16 1.409(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.428(3) . ?
C17 C24 1.491(3) . ?
C18 C23 1.425(3) . ?
C18 C19 1.428(3) . ?
C19 C20 1.414(3) . ?
C20 C21 1.355(4) . ?
C21 C22 1.407(4) . ?
C22 C23 1.359(4) . ?
C25 C26 1.508(3) . ?
C26 C27 1.361(3) . ?
C26 C31 1.429(3) . ?
C27 C28 1.414(3) . ?
C28 C29 1.375(3) . ?
C29 C30 1.434(3) . ?
C29 C36 1.500(3) . ?
C30 C35 1.418(3) . ?
C30 C31 1.434(3) . ?
C31 C32 1.423(3) . ?
C32 C33 1.359(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.368(4) . ?
