#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206003.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_7206003
loop_
_publ_author_name
'Wang, Xiao-Feng'
'Zhang, Yue-Biao'
'Zhang, Wei-Xiong'
'Xue, Wei'
'Zhou, Hao-Long'
'Chen, Xiao-Ming'
_publ_section_title
;
 Buffering additive effect in the formation of metal--carboxylate
 frameworks with slightly different linear M3(RCOO)6 clusters
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4196
_journal_paper_doi               10.1039/c1ce05190c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C46 H46 N4 Ni3 O14'
_chemical_formula_weight         1054.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.378(5)
_cell_length_b                   19.106(9)
_cell_length_c                   12.234(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2276.3(18)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                3069
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05190c.txt
_cod_data_source_block           nim
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2276.3(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.5000 0.0000 -0.5000 0.0099(3) Uani 1 2 d S . .
Ni2 Ni -0.34470(7) -0.00515(3) -0.17067(7) 0.0117(3) Uani 1 1 d . . .
O1 O -0.5241(4) -0.0598(2) -0.1962(4) 0.0168(9) Uani 1 1 d . . .
O2 O -0.5299(4) 0.00737(17) -0.3438(4) 0.0124(9) Uani 1 1 d . . .
O3 O -0.6218(4) 0.0856(2) -0.5705(4) 0.0206(10) Uani 1 1 d . . .
O4 O -0.7259(4) 0.09087(19) -0.7847(4) 0.0154(9) Uani 1 1 d . . .
O5 O -0.6588(4) -0.0677(2) -0.5861(4) 0.0218(10) Uani 1 1 d . . .
O6 O -0.7772(4) -0.05949(19) -0.8008(4) 0.0169(9) Uani 1 1 d . . .
O7 O -0.4043(4) 0.08078(19) -0.1051(4) 0.0205(10) Uani 1 1 d . . .
N1 N -0.4662(5) 0.1958(2) -0.1317(5) 0.0274(13) Uani 1 1 d . . .
N2 N -0.1997(5) -0.0275(2) 0.0177(4) 0.0154(11) Uani 1 1 d . . .
H2A H -0.1490 -0.0650 0.0152 0.018 Uiso 1 1 d R . .
C1 C -0.5932(5) -0.0287(3) -0.3014(5) 0.0105(12) Uani 1 1 d . . .
C2 C -0.7474(5) -0.0290(3) -0.3709(6) 0.0138(12) Uani 1 1 d . . .
C3 C -0.8211(6) 0.0208(3) -0.4605(6) 0.0132(12) Uani 1 1 d . . .
H3A H -0.7769 0.0526 -0.4848 0.016 Uiso 1 1 calc R . .
C4 C -0.9662(5) 0.0239(3) -0.5167(5) 0.0113(11) Uani 1 1 d . . .
C5 C -0.8136(6) -0.0779(3) -0.3336(6) 0.0156(12) Uani 1 1 d . . .
H5A H -0.7622 -0.1109 -0.2708 0.019 Uiso 1 1 calc R . .
C6 C -1.0467(6) 0.0764(3) -0.6098(5) 0.0149(12) Uani 1 1 d . . .
H6A H -1.0031 0.1099 -0.6319 0.018 Uiso 1 1 calc R . .
C7 C -0.7057(5) 0.1099(3) -0.6768(5) 0.0116(12) Uani 1 1 d . . .
C8 C -0.7945(5) 0.1694(3) -0.6786(5) 0.0104(12) Uani 1 1 d . . .
C9 C -0.7679(6) 0.2000(3) -0.5638(6) 0.0152(13) Uani 1 1 d . . .
H9A H -0.6943 0.1841 -0.4868 0.018 Uiso 1 1 calc R . .
C10 C -0.8484(6) 0.2527(3) -0.5638(6) 0.0200(14) Uani 1 1 d . . .
H10A H -0.8300 0.2719 -0.4866 0.024 Uiso 1 1 calc R . .
C11 C -1.0477(6) 0.3336(3) -0.6847(6) 0.0135(12) Uani 1 1 d . . .
H11A H -1.0343 0.3523 -0.6089 0.016 Uiso 1 1 calc R . .
C12 C -1.1520(6) 0.3590(3) -0.7997(6) 0.0154(13) Uani 1 1 d . . .
C13 C -1.1745(6) 0.3292(3) -0.9130(6) 0.0214(14) Uani 1 1 d . . .
H13A H -1.2450 0.3465 -0.9906 0.026 Uiso 1 1 calc R . .
C14 C -1.0952(6) 0.2751(3) -0.9131(6) 0.0221(14) Uani 1 1 d . . .
H14A H -1.1130 0.2559 -0.9900 0.026 Uiso 1 1 calc R . .
C15 C -0.9862(6) 0.2484(3) -0.7959(6) 0.0160(13) Uani 1 1 d . . .
C16 C -0.9602(5) 0.2789(3) -0.6802(6) 0.0142(12) Uani 1 1 d . . .
C17 C -0.9012(6) 0.1933(3) -0.7911(6) 0.0155(13) Uani 1 1 d . . .
H17A H -0.9187 0.1728 -0.8670 0.019 Uiso 1 1 calc R . .
C18 C -0.7519(6) -0.0841(3) -0.6949(6) 0.0154(13) Uani 1 1 d . . .
C19 C -0.4399(6) 0.1354(3) -0.1705(6) 0.0218(14) Uani 1 1 d . . .
H19A H -0.4487 0.1340 -0.2504 0.026 Uiso 1 1 calc R . .
C20 C -0.4597(8) 0.2001(3) -0.0100(7) 0.0348(17) Uani 1 1 d . . .
H20A H -0.4348 0.1553 0.0313 0.052 Uiso 1 1 calc R . .
H20B H -0.5479 0.2137 -0.0244 0.052 Uiso 1 1 calc R . .
H20C H -0.3923 0.2343 0.0433 0.052 Uiso 1 1 calc R . .
C21 C -0.5088(8) 0.2580(3) -0.2116(7) 0.041(2) Uani 1 1 d . . .
H21A H -0.5007 0.2497 -0.2848 0.062 Uiso 1 1 calc R . .
H21B H -0.4514 0.2967 -0.1636 0.062 Uiso 1 1 calc R . .
H21C H -0.6026 0.2686 -0.2391 0.062 Uiso 1 1 calc R . .
C22 C -0.2630(7) -0.0526(4) 0.0899(7) 0.0318(16) Uani 1 1 d . . .
H22A H -0.1922 -0.0651 0.1750 0.048 Uiso 1 1 calc R . .
H22B H -0.3189 -0.0929 0.0480 0.048 Uiso 1 1 calc R . .
H22C H -0.3189 -0.0162 0.0937 0.048 Uiso 1 1 calc R . .
C23 C -0.0993(6) 0.0288(3) 0.0883(7) 0.0269(15) Uani 1 1 d . . .
H23A H -0.0332 0.0127 0.1726 0.040 Uiso 1 1 calc R . .
H23B H -0.1463 0.0690 0.0942 0.040 Uiso 1 1 calc R . .
H23C H -0.0531 0.0413 0.0439 0.040 Uiso 1 1 calc R . .
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
O5 Ni1 O5 180.0(3) 3_454 . ?
O5 Ni1 O3 86.31(17) 3_454 . ?
O5 Ni1 O3 93.69(17) . . ?
O5 Ni1 O3 93.69(17) 3_454 3_454 ?
O5 Ni1 O3 86.31(17) . 3_454 ?
O3 Ni1 O3 180.0 . 3_454 ?
O5 Ni1 O2 90.27(16) 3_454 . ?
O5 Ni1 O2 89.73(16) . . ?
O3 Ni1 O2 86.36(16) . . ?
O3 Ni1 O2 93.64(16) 3_454 . ?
O5 Ni1 O2 89.73(16) 3_454 3_454 ?
O5 Ni1 O2 90.27(16) . 3_454 ?
O3 Ni1 O2 93.64(16) . 3_454 ?
O3 Ni1 O2 86.36(16) 3_454 3_454 ?
O2 Ni1 O2 180.00(4) . 3_454 ?
O5 Ni1 Ni2 68.34(12) 3_454 . ?
O5 Ni1 Ni2 111.66(12) . . ?
O3 Ni1 Ni2 110.07(12) . . ?
O3 Ni1 Ni2 69.93(12) 3_454 . ?
O2 Ni1 Ni2 34.26(11) . . ?
O2 Ni1 Ni2 145.74(11) 3_454 . ?
O5 Ni1 Ni2 111.66(12) 3_454 3_454 ?
O5 Ni1 Ni2 68.34(12) . 3_454 ?
O3 Ni1 Ni2 69.93(12) . 3_454 ?
O3 Ni1 Ni2 110.07(12) 3_454 3_454 ?
O2 Ni1 Ni2 145.74(11) . 3_454 ?
O2 Ni1 Ni2 34.26(11) 3_454 3_454 ?
Ni2 Ni1 Ni2 180.0 . 3_454 ?
O6 Ni2 O4 92.55(16) 3_454 3_454 ?
O6 Ni2 N2 95.48(18) 3_454 . ?
O4 Ni2 N2 86.24(17) 3_454 . ?
O6 Ni2 O7 88.51(16) 3_454 . ?
O4 Ni2 O7 174.19(16) 3_454 . ?
N2 Ni2 O7 87.97(17) . . ?
O6 Ni2 O2 100.24(16) 3_454 . ?
O4 Ni2 O2 98.76(15) 3_454 . ?
N2 Ni2 O2 163.24(18) . . ?
O7 Ni2 O2 86.66(15) . . ?
O6 Ni2 O1 161.92(16) 3_454 . ?
O4 Ni2 O1 92.67(15) 3_454 . ?
N2 Ni2 O1 102.12(17) . . ?
O7 Ni2 O1 88.04(16) . . ?
O2 Ni2 O1 61.84(15) . . ?
O6 Ni2 C1 131.27(17) 3_454 . ?
O4 Ni2 C1 99.18(16) 3_454 . ?
N2 Ni2 C1 132.17(19) . . ?
O7 Ni2 C1 84.35(17) . . ?
O2 Ni2 C1 31.37(17) . . ?
O1 Ni2 C1 30.66(16) . . ?
O6 Ni2 Ni1 76.36(12) 3_454 . ?
O4 Ni2 Ni1 75.14(11) 3_454 . ?
N2 Ni2 Ni1 159.13(13) . . ?
O7 Ni2 Ni1 110.65(11) . . ?
O2 Ni2 Ni1 34.68(11) . . ?
O1 Ni2 Ni1 88.29(11) . . ?
C1 Ni2 Ni1 61.74(14) . . ?
C1 O1 Ni2 87.9(3) . . ?
C1 O2 Ni2 90.7(3) . . ?
C1 O2 Ni1 135.7(3) . . ?
Ni2 O2 Ni1 111.06(17) . . ?
C7 O3 Ni1 137.3(4) . . ?
C7 O4 Ni2 129.0(3) . 3_454 ?
C18 O5 Ni1 139.5(4) . . ?
C18 O6 Ni2 126.4(4) . 3_454 ?
C19 O7 Ni2 118.3(4) . . ?
C19 N1 C21 121.7(6) . . ?
C19 N1 C20 120.6(6) . . ?
C21 N1 C20 117.7(5) . . ?
C23 N2 C22 110.8(5) . . ?
C23 N2 Ni2 115.5(4) . . ?
C22 N2 Ni2 112.2(4) . . ?
C23 N2 H2A 105.9 . . ?
C22 N2 H2A 105.8 . . ?
Ni2 N2 H2A 105.8 . . ?
O1 C1 O2 118.9(5) . . ?
O1 C1 C2 120.4(5) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 Ni2 61.4(3) . . ?
O2 C1 Ni2 58.0(3) . . ?
C2 C1 Ni2 168.4(4) . . ?
C3 C2 C5 120.7(5) . . ?
C3 C2 C1 120.3(5) . . ?
C5 C2 C1 118.7(5) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C4 C4 C3 120.8(6) 3_354 . ?
C4 C4 C6 118.2(6) 3_354 . ?
C3 C4 C6 121.1(5) . . ?
C6 C5 C2 119.7(5) 3_354 . ?
C6 C5 H5A 120.1 3_354 . ?
C2 C5 H5A 120.1 . . ?
C5 C6 C4 120.9(5) 3_354 . ?
C5 C6 H6A 119.6 3_354 . ?
C4 C6 H6A 119.6 . . ?
O3 C7 O4 127.7(5) . . ?
O3 C7 C8 116.3(5) . . ?
O4 C7 C8 116.0(5) . . ?
C17 C8 C9 119.4(5) . . ?
C17 C8 C7 120.5(5) . . ?
C9 C8 C7 120.1(5) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C16 120.9(6) . . ?
C9 C10 H10A 119.6 . . ?
C16 C10 H10A 119.6 . . ?
C12 C11 C16 120.9(5) . . ?
C12 C11 H11A 119.5 . . ?
C16 C11 H11A 119.5 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 C18 121.2(5) . 2_353 ?
C13 C12 C18 119.4(5) . 2_353 ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C17 C15 C16 118.8(5) . . ?
C17 C15 C14 122.1(6) . . ?
C16 C15 C14 119.0(5) . . ?
C15 C16 C10 118.3(5) . . ?
C15 C16 C11 118.9(5) . . ?
C10 C16 C11 122.8(5) . . ?
C8 C17 C15 121.8(6) . . ?
C8 C17 H17A 119.1 . . ?
C15 C17 H17A 119.1 . . ?
O5 C18 O6 128.4(5) . . ?
O5 C18 C12 115.2(5) . 2_343 ?
O6 C18 C12 116.4(5) . 2_343 ?
O7 C19 N1 123.5(6) . . ?
O7 C19 H19A 118.2 . . ?
N1 C19 H19A 118.2 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 O5 2.020(4) 3_454 ?
Ni1 O5 2.020(4) . ?
Ni1 O3 2.026(4) . ?
Ni1 O3 2.026(4) 3_454 ?
Ni1 O2 2.112(4) . ?
Ni1 O2 2.112(4) 3_454 ?
Ni1 Ni2 3.4643(17) . ?
Ni1 Ni2 3.4643(17) 3_454 ?
Ni2 O6 2.018(4) 3_454 ?
Ni2 O4 2.020(4) 3_454 ?
Ni2 N2 2.069(5) . ?
Ni2 O7 2.088(4) . ?
Ni2 O2 2.090(4) . ?
Ni2 O1 2.167(4) . ?
Ni2 C1 2.465(5) . ?
O1 C1 1.258(7) . ?
O2 C1 1.283(7) . ?
O3 C7 1.238(7) . ?
O4 C7 1.270(7) . ?
O4 Ni2 2.020(4) 3_454 ?
O5 C18 1.239(7) . ?
O6 C18 1.264(7) . ?
O6 Ni2 2.018(4) 3_454 ?
O7 C19 1.248(7) . ?
N1 C19 1.339(7) . ?
N1 C21 1.453(8) . ?
N1 C20 1.455(9) . ?
N2 C23 1.479(8) . ?
N2 C22 1.479(8) . ?
N2 H2A 0.9301 . ?
C1 C2 1.503(7) . ?
C2 C3 1.364(8) . ?
C2 C5 1.416(8) . ?
C3 C4 1.424(8) . ?
C3 H3A 0.9300 . ?
C4 C4 1.385(11) 3_354 ?
C4 C6 1.436(8) . ?
C5 C6 1.368(8) 3_354 ?
C5 H5A 0.9300 . ?
C6 C5 1.368(8) 3_354 ?
C6 H6A 0.9300 . ?
C7 C8 1.514(7) . ?
C8 C17 1.360(8) . ?
C8 C9 1.402(8) . ?
C9 C10 1.362(8) . ?
C9 H9A 0.9300 . ?
C10 C16 1.422(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 C16 1.425(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(9) . ?
C12 C18 1.519(7) 2_353 ?
C13 C14 1.373(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.420(8) . ?
C14 H14A 0.9300 . ?
C15 C17 1.410(8) . ?
C15 C16 1.413(9) . ?
C17 H17A 0.9300 . ?
C18 C12 1.519(7) 2_343 ?
C19 H19A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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
O5 Ni1 Ni2 O6 -5.93(17) 3_454 . . 3_454 ?
O5 Ni1 Ni2 O6 174.07(17) . . . 3_454 ?
O3 Ni1 Ni2 O6 -83.29(17) . . . 3_454 ?
O3 Ni1 Ni2 O6 96.71(17) 3_454 . . 3_454 ?
O2 Ni1 Ni2 O6 -132.2(2) . . . 3_454 ?
O2 Ni1 Ni2 O6 47.8(2) 3_454 . . 3_454 ?
Ni2 Ni1 Ni2 O6 129(17) 3_454 . . 3_454 ?
O5 Ni1 Ni2 O4 -102.35(17) 3_454 . . 3_454 ?
O5 Ni1 Ni2 O4 77.65(17) . . . 3_454 ?
O3 Ni1 Ni2 O4 -179.70(17) . . . 3_454 ?
O3 Ni1 Ni2 O4 0.30(17) 3_454 . . 3_454 ?
O2 Ni1 Ni2 O4 131.3(2) . . . 3_454 ?
O2 Ni1 Ni2 O4 -48.7(2) 3_454 . . 3_454 ?
Ni2 Ni1 Ni2 O4 32(17) 3_454 . . 3_454 ?
O5 Ni1 Ni2 N2 -74.8(4) 3_454 . . . ?
O5 Ni1 Ni2 N2 105.2(4) . . . . ?
O3 Ni1 Ni2 N2 -152.1(4) . . . . ?
O3 Ni1 Ni2 N2 27.9(4) 3_454 . . . ?
O2 Ni1 Ni2 N2 158.9(4) . . . . ?
O2 Ni1 Ni2 N2 -21.1(4) 3_454 . . . ?
Ni2 Ni1 Ni2 N2 60(21) 3_454 . . . ?
O5 Ni1 Ni2 O7 77.17(18) 3_454 . . . ?
O5 Ni1 Ni2 O7 -102.83(18) . . . . ?
O3 Ni1 Ni2 O7 -0.19(18) . . . . ?
O3 Ni1 Ni2 O7 179.81(18) 3_454 . . . ?
O2 Ni1 Ni2 O7 -49.1(2) . . . . ?
O2 Ni1 Ni2 O7 130.9(2) 3_454 . . . ?
Ni2 Ni1 Ni2 O7 -148(18) 3_454 . . . ?
O5 Ni1 Ni2 O2 126.3(2) 3_454 . . . ?
O5 Ni1 Ni2 O2 -53.7(2) . . . . ?
O3 Ni1 Ni2 O2 49.0(2) . . . . ?
O3 Ni1 Ni2 O2 -131.0(2) 3_454 . . . ?
O2 Ni1 Ni2 O2 180.0 3_454 . . . ?
Ni2 Ni1 Ni2 O2 -99(16) 3_454 . . . ?
O5 Ni1 Ni2 O1 164.43(16) 3_454 . . . ?
O5 Ni1 Ni2 O1 -15.57(16) . . . . ?
O3 Ni1 Ni2 O1 87.08(16) . . . . ?
O3 Ni1 Ni2 O1 -92.92(16) 3_454 . . . ?
O2 Ni1 Ni2 O1 38.12(19) . . . . ?
O2 Ni1 Ni2 O1 -141.88(19) 3_454 . . . ?
Ni2 Ni1 Ni2 O1 -61(17) 3_454 . . . ?
O5 Ni1 Ni2 C1 148.38(19) 3_454 . . . ?
O5 Ni1 Ni2 C1 -31.62(19) . . . . ?
O3 Ni1 Ni2 C1 71.02(19) . . . . ?
O3 Ni1 Ni2 C1 -108.98(19) 3_454 . . . ?
O2 Ni1 Ni2 C1 22.1(2) . . . . ?
O2 Ni1 Ni2 C1 -157.9(2) 3_454 . . . ?
Ni2 Ni1 Ni2 C1 -77(23) 3_454 . . . ?
O6 Ni2 O1 C1 3.1(7) 3_454 . . . ?
O4 Ni2 O1 C1 -103.6(3) 3_454 . . . ?
N2 Ni2 O1 C1 169.7(3) . . . . ?
O7 Ni2 O1 C1 82.2(3) . . . . ?
O2 Ni2 O1 C1 -5.0(3) . . . . ?
Ni1 Ni2 O1 C1 -28.5(3) . . . . ?
O6 Ni2 O2 C1 -172.5(3) 3_454 . . . ?
O4 Ni2 O2 C1 93.3(3) 3_454 . . . ?
N2 Ni2 O2 C1 -13.1(7) . . . . ?
O7 Ni2 O2 C1 -84.6(3) . . . . ?
O1 Ni2 O2 C1 4.9(3) . . . . ?
Ni1 Ni2 O2 C1 140.5(4) . . . . ?
O6 Ni2 O2 Ni1 46.98(19) 3_454 . . . ?
O4 Ni2 O2 Ni1 -47.24(18) 3_454 . . . ?
N2 Ni2 O2 Ni1 -153.6(5) . . . . ?
O7 Ni2 O2 Ni1 134.85(18) . . . . ?
O1 Ni2 O2 Ni1 -135.6(2) . . . . ?
C1 Ni2 O2 Ni1 -140.5(4) . . . . ?
O5 Ni1 O2 C1 -162.9(5) 3_454 . . . ?
O5 Ni1 O2 C1 17.1(5) . . . . ?
O3 Ni1 O2 C1 110.8(5) . . . . ?
O3 Ni1 O2 C1 -69.2(5) 3_454 . . . ?
O2 Ni1 O2 C1 -71(75) 3_454 . . . ?
Ni2 Ni1 O2 C1 -114.4(5) . . . . ?
Ni2 Ni1 O2 C1 65.6(5) 3_454 . . . ?
O5 Ni1 O2 Ni2 -48.50(18) 3_454 . . . ?
O5 Ni1 O2 Ni2 131.50(18) . . . . ?
O3 Ni1 O2 Ni2 -134.78(18) . . . . ?
O3 Ni1 O2 Ni2 45.22(18) 3_454 . . . ?
O2 Ni1 O2 Ni2 44(75) 3_454 . . . ?
Ni2 Ni1 O2 Ni2 180.0 3_454 . . . ?
O5 Ni1 O3 C7 121.3(6) 3_454 . . . ?
O5 Ni1 O3 C7 -58.7(6) . . . . ?
O3 Ni1 O3 C7 -61(100) 3_454 . . . ?
O2 Ni1 O3 C7 -148.2(6) . . . . ?
O2 Ni1 O3 C7 31.8(6) 3_454 . . . ?
Ni2 Ni1 O3 C7 -173.4(5) . . . . ?
Ni2 Ni1 O3 C7 6.6(5) 3_454 . . . ?
O5 Ni1 O5 C18 -96(32) 3_454 . . . ?
O3 Ni1 O5 C18 60.6(6) . . . . ?
O3 Ni1 O5 C18 -119.4(6) 3_454 . . . ?
O2 Ni1 O5 C18 146.9(6) . . . . ?
O2 Ni1 O5 C18 -33.1(6) 3_454 . . . ?
Ni2 Ni1 O5 C18 173.9(5) . . . . ?
Ni2 Ni1 O5 C18 -6.1(5) 3_454 . . . ?
O6 Ni2 O7 C19 48.3(4) 3_454 . . . ?
O4 Ni2 O7 C19 148.9(14) 3_454 . . . ?
N2 Ni2 O7 C19 143.9(4) . . . . ?
O2 Ni2 O7 C19 -52.0(4) . . . . ?
O1 Ni2 O7 C19 -113.9(4) . . . . ?
C1 Ni2 O7 C19 -83.4(4) . . . . ?
Ni1 Ni2 O7 C19 -26.5(4) . . . . ?
O6 Ni2 N2 C23 30.1(4) 3_454 . . . ?
O4 Ni2 N2 C23 122.3(4) 3_454 . . . ?
O7 Ni2 N2 C23 -58.3(4) . . . . ?
O2 Ni2 N2 C23 -129.6(6) . . . . ?
O1 Ni2 N2 C23 -145.8(4) . . . . ?
C1 Ni2 N2 C23 -138.8(4) . . . . ?
Ni1 Ni2 N2 C23 95.6(5) . . . . ?
O6 Ni2 N2 C22 158.4(4) 3_454 . . . ?
O4 Ni2 N2 C22 -109.4(4) 3_454 . . . ?
O7 Ni2 N2 C22 70.1(4) . . . . ?
O2 Ni2 N2 C22 -1.3(8) . . . . ?
O1 Ni2 N2 C22 -17.5(4) . . . . ?
C1 Ni2 N2 C22 -10.4(5) . . . . ?
Ni1 Ni2 N2 C22 -136.1(4) . . . . ?
Ni2 O1 C1 O2 8.3(5) . . . . ?
Ni2 O1 C1 C2 -166.8(4) . . . . ?
Ni2 O2 C1 O1 -8.6(5) . . . . ?
Ni1 O2 C1 O1 113.2(5) . . . . ?
Ni2 O2 C1 C2 166.5(4) . . . . ?
Ni1 O2 C1 C2 -71.7(7) . . . . ?
Ni1 O2 C1 Ni2 121.8(4) . . . . ?
O6 Ni2 C1 O1 -178.7(3) 3_454 . . . ?
O4 Ni2 C1 O1 79.6(3) 3_454 . . . ?
N2 Ni2 C1 O1 -13.6(4) . . . . ?
O7 Ni2 C1 O1 -95.7(3) . . . . ?
O2 Ni2 C1 O1 171.4(5) . . . . ?
Ni1 Ni2 C1 O1 147.2(3) . . . . ?
O6 Ni2 C1 O2 9.8(4) 3_454 . . . ?
O4 Ni2 C1 O2 -91.8(3) 3_454 . . . ?
N2 Ni2 C1 O2 174.9(3) . . . . ?
O7 Ni2 C1 O2 92.9(3) . . . . ?
O1 Ni2 C1 O2 -171.4(5) . . . . ?
Ni1 Ni2 C1 O2 -24.2(2) . . . . ?
O6 Ni2 C1 C2 -76(2) 3_454 . . . ?
O4 Ni2 C1 C2 -178(2) 3_454 . . . ?
N2 Ni2 C1 C2 89(2) . . . . ?
O7 Ni2 C1 C2 7(2) . . . . ?
O2 Ni2 C1 C2 -86(2) . . . . ?
O1 Ni2 C1 C2 102(2) . . . . ?
Ni1 Ni2 C1 C2 -110(2) . . . . ?
O1 C1 C2 C3 159.2(5) . . . . ?
O2 C1 C2 C3 -15.8(8) . . . . ?
Ni2 C1 C2 C3 63(2) . . . . ?
O1 C1 C2 C5 -15.2(8) . . . . ?
O2 C1 C2 C5 169.8(5) . . . . ?
Ni2 C1 C2 C5 -111(2) . . . . ?
C5 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 -174.0(5) . . . . ?
C2 C3 C4 C4 -1.3(10) . . . 3_354 ?
C2 C3 C4 C6 179.0(5) . . . . ?
C3 C2 C5 C6 1.7(9) . . . 3_354 ?
C1 C2 C5 C6 176.1(5) . . . 3_354 ?
C4 C4 C6 C5 -1.7(10) 3_354 . . 3_354 ?
C3 C4 C6 C5 178.0(5) . . . 3_354 ?
Ni1 O3 C7 O4 -13.4(9) . . . . ?
Ni1 O3 C7 C8 166.9(4) . . . . ?
Ni2 O4 C7 O3 11.6(8) 3_454 . . . ?
Ni2 O4 C7 C8 -168.7(3) 3_454 . . . ?
O3 C7 C8 C17 -171.4(5) . . . . ?
O4 C7 C8 C17 8.8(7) . . . . ?
O3 C7 C8 C9 8.0(7) . . . . ?
O4 C7 C8 C9 -171.7(5) . . . . ?
C17 C8 C9 C10 0.7(8) . . . . ?
C7 C8 C9 C10 -178.8(5) . . . . ?
C8 C9 C10 C16 -1.0(9) . . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C16 C11 C12 C18 178.3(5) . . . 2_353 ?
C11 C12 C13 C14 0.0(9) . . . . ?
C18 C12 C13 C14 -176.4(5) 2_353 . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C17 -179.4(6) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C17 C15 C16 C10 0.5(8) . . . . ?
C14 C15 C16 C10 -178.4(5) . . . . ?
C17 C15 C16 C11 -178.7(5) . . . . ?
C14 C15 C16 C11 2.4(8) . . . . ?
C9 C10 C16 C15 0.4(8) . . . . ?
C9 C10 C16 C11 179.5(5) . . . . ?
C12 C11 C16 C15 -3.2(8) . . . . ?
C12 C11 C16 C10 177.7(5) . . . . ?
C9 C8 C17 C15 0.2(8) . . . . ?
C7 C8 C17 C15 179.7(5) . . . . ?
C16 C15 C17 C8 -0.8(8) . . . . ?
C14 C15 C17 C8 178.1(5) . . . . ?
Ni1 O5 C18 O6 0.9(10) . . . . ?
Ni1 O5 C18 C12 -178.5(4) . . . 2_343 ?
Ni2 O6 C18 O5 10.4(8) 3_454 . . . ?
Ni2 O6 C18 C12 -170.1(3) 3_454 . . 2_343 ?
Ni2 O7 C19 N1 -172.7(4) . . . . ?
C21 N1 C19 O7 -179.4(6) . . . . ?
C20 N1 C19 O7 -2.6(9) . . . . ?
