#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005181.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_7005181
loop_
_publ_author_name
'Fondo, Matilde'
'García-Deibe, Ana M'
'Ocampo, Noelia'
'Sanmartín, Jesús'
'Bermejo, Manuel R.'
_publ_section_title
;
 Asymmetric self-assembly with atmospheric CO2 fixation of a
 pentanuclear carbonate NiI) complex based on dissimilar building
 blocks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              414
_journal_page_last               416
_journal_paper_doi               10.1039/b617374h
_journal_year                    2007
_chemical_formula_moiety         'C33 H44 N4 Ni3 O11, 0.5(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C33.5 H50 N4 Ni3 O14.5'
_chemical_formula_weight         916.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.998(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9790(14)
_cell_length_b                   21.449(3)
_cell_length_c                   19.317(3)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.7345
_cell_measurement_theta_min      2.3425
_cell_volume                     4071.8(10)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38231
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.57642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+4.9002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                6059
_reflns_number_total             7579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617374h.txt
_cod_data_source_block           be66no1n
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_original_formula_sum        'C33.50 H50 N4 Ni3 O14.50'
_cod_database_code               7005181
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni11 Ni 0.03914(4) 0.010486(18) 0.733878(19) 0.01827(11) Uani 1 1 d . . .
Ni12 Ni 0.08506(4) 0.140301(18) 0.799505(19) 0.01838(11) Uani 1 1 d . . .
Ni3 Ni 0.22815(4) -0.018031(18) 0.867747(19) 0.01937(11) Uani 1 1 d . . .
O101 O 0.2171(2) -0.03382(10) 0.76223(10) 0.0222(5) Uani 1 1 d . . .
O102 O 0.2801(2) 0.15029(10) 0.84638(11) 0.0228(5) Uani 1 1 d . . .
O103 O 0.1271(2) 0.09581(10) 0.70923(10) 0.0198(4) Uani 1 1 d . . .
N101 N 0.0239(3) -0.02425(12) 0.63680(13) 0.0216(6) Uani 1 1 d . . .
N102 N 0.0857(3) 0.22820(12) 0.76411(13) 0.0220(6) Uani 1 1 d . . .
N103 N -0.1575(2) 0.04730(12) 0.69675(13) 0.0215(6) Uani 1 1 d . . .
N104 N -0.1297(3) 0.14314(12) 0.74903(13) 0.0217(6) Uani 1 1 d . . .
O1H O 0.0829(2) 0.04950(10) 0.83156(11) 0.0186(5) Uani 1 1 d . . .
O11 O -0.0567(2) -0.06771(10) 0.76951(11) 0.0252(5) Uani 1 1 d . . .
O13 O 0.0721(2) -0.07831(10) 0.87583(11) 0.0267(5) Uani 1 1 d . . .
O12S O 0.0190(3) 0.17379(12) 0.89332(13) 0.0283(5) Uani 1 1 d . . .
O30 O 0.2207(2) 0.00880(11) 0.96992(11) 0.0258(5) Uani 1 1 d . . .
O31 O 0.3968(2) -0.04336(12) 1.02934(12) 0.0359(6) Uani 1 1 d . . .
O3W O 0.3877(2) 0.04126(11) 0.86495(11) 0.0230(5) Uani 1 1 d . . .
O3S O 0.3700(2) -0.08794(11) 0.90400(12) 0.0286(5) Uani 1 1 d . . .
C10 C -0.0226(3) -0.09472(15) 0.82713(17) 0.0250(7) Uani 1 1 d . . .
C11 C -0.1004(4) -0.15285(18) 0.8400(2) 0.0410(9) Uani 1 1 d . . .
H11A H -0.0642 -0.1694 0.8868 0.062 Uiso 0.52(4) 1 calc PR . .
H11B H -0.0904 -0.1842 0.8043 0.062 Uiso 0.52(4) 1 calc PR . .
H11C H -0.1969 -0.1426 0.8372 0.062 Uiso 0.52(4) 1 calc PR . .
H11D H -0.1701 -0.1614 0.7987 0.062 Uiso 0.48(4) 1 calc PR . .
H11E H -0.1439 -0.1466 0.8812 0.062 Uiso 0.48(4) 1 calc PR . .
H11F H -0.0375 -0.1882 0.8483 0.062 Uiso 0.48(4) 1 calc PR . .
C12S C 0.0980(6) 0.2213(2) 0.9378(2) 0.0582(13) Uani 1 1 d . . .
H12A H 0.0532 0.2307 0.9779 0.087 Uiso 1 1 calc R . .
H12B H 0.1035 0.2593 0.9103 0.087 Uiso 1 1 calc R . .
H12C H 0.1900 0.2055 0.9549 0.087 Uiso 1 1 calc R . .
C3S C 0.3364(5) -0.15233(18) 0.9039(2) 0.0455(10) Uani 1 1 d . . .
H3S1 H 0.4178 -0.1765 0.9231 0.068 Uiso 1 1 calc R . .
H3S2 H 0.3020 -0.1659 0.8556 0.068 Uiso 1 1 calc R . .
H3S3 H 0.2663 -0.1590 0.9329 0.068 Uiso 1 1 calc R . .
C30 C 0.3044(3) -0.00302(16) 1.02525(16) 0.0262(7) Uani 1 1 d . . .
C31 C 0.2917(4) 0.0341(2) 1.08927(18) 0.0425(10) Uani 1 1 d . . .
H31A H 0.1973 0.0327 1.0971 0.064 Uiso 1 1 calc R . .
H31B H 0.3177 0.0775 1.0825 0.064 Uiso 1 1 calc R . .
H31C H 0.3517 0.0165 1.1301 0.064 Uiso 1 1 calc R . .
C100 C 0.2984(3) -0.05530(14) 0.72121(16) 0.0196(6) Uani 1 1 d . . .
C101 C 0.4351(3) -0.06925(14) 0.74841(17) 0.0238(7) Uani 1 1 d . . .
H101 H 0.4679 -0.0626 0.7970 0.029 Uiso 1 1 calc R . .
C102 C 0.5230(3) -0.09228(15) 0.70694(18) 0.0282(7) Uani 1 1 d . . .
H102 H 0.6156 -0.0996 0.7268 0.034 Uiso 1 1 calc R . .
C103 C 0.4769(4) -0.10497(18) 0.63585(19) 0.0351(8) Uani 1 1 d . . .
H103 H 0.5362 -0.1223 0.6074 0.042 Uiso 1 1 calc R . .
C104 C 0.3439(4) -0.09179(17) 0.60816(18) 0.0340(8) Uani 1 1 d . . .
H104 H 0.3122 -0.1003 0.5598 0.041 Uiso 1 1 calc R . .
C105 C 0.2527(3) -0.06634(15) 0.64795(16) 0.0232(7) Uani 1 1 d . . .
C106 C 0.1169(3) -0.05250(15) 0.61168(16) 0.0242(7) Uani 1 1 d . . .
H106 H 0.0947 -0.0659 0.5642 0.029 Uiso 1 1 calc R . .
C107 C -0.1061(3) -0.00985(16) 0.59126(17) 0.0277(7) Uani 1 1 d . . .
H10A H -0.1365 -0.0460 0.5606 0.033 Uiso 1 1 calc R . .
H10B H -0.0950 0.0264 0.5610 0.033 Uiso 1 1 calc R . .
C108 C -0.2118(3) 0.00496(16) 0.63737(17) 0.0271(7) Uani 1 1 d . . .
H10C H -0.2919 0.0247 0.6082 0.032 Uiso 1 1 calc R . .
H10D H -0.2424 -0.0344 0.6564 0.032 Uiso 1 1 calc R . .
C109 C -0.2481(3) 0.04581(15) 0.75025(17) 0.0257(7) Uani 1 1 d . . .
H10E H -0.2233 0.0110 0.7836 0.031 Uiso 1 1 calc R . .
H10F H -0.3444 0.0411 0.7276 0.031 Uiso 1 1 calc R . .
C110 C -0.2245(3) 0.10871(16) 0.78780(17) 0.0262(7) Uani 1 1 d . . .
H11G H -0.3113 0.1316 0.7854 0.031 Uiso 1 1 calc R . .
H11H H -0.1830 0.1029 0.8378 0.031 Uiso 1 1 calc R . .
C111 C -0.1593(3) 0.21125(15) 0.74814(18) 0.0273(7) Uani 1 1 d . . .
H11I H -0.1708 0.2247 0.7958 0.033 Uiso 1 1 calc R . .
H11J H -0.2458 0.2194 0.7157 0.033 Uiso 1 1 calc R . .
C112 C -0.0463(3) 0.24934(15) 0.72491(18) 0.0268(7) Uani 1 1 d . . .
H11K H -0.0486 0.2439 0.6738 0.032 Uiso 1 1 calc R . .
H11L H -0.0593 0.2941 0.7342 0.032 Uiso 1 1 calc R . .
C113 C 0.1849(3) 0.26666(15) 0.77295(16) 0.0240(7) Uani 1 1 d . . .
H113 H 0.1667 0.3074 0.7545 0.029 Uiso 1 1 calc R . .
C114 C 0.3221(3) 0.25417(14) 0.80832(16) 0.0226(7) Uani 1 1 d . . .
C115 C 0.4191(3) 0.30204(15) 0.80742(17) 0.0271(7) Uani 1 1 d . . .
H115 H 0.3912 0.3400 0.7840 0.033 Uiso 1 1 calc R . .
C116 C 0.5528(3) 0.29534(16) 0.83940(17) 0.0292(8) Uani 1 1 d . . .
H116 H 0.6167 0.3279 0.8376 0.035 Uiso 1 1 calc R . .
C117 C 0.5924(3) 0.23985(16) 0.87452(17) 0.0271(7) Uani 1 1 d . . .
H117 H 0.6841 0.2349 0.8974 0.033 Uiso 1 1 calc R . .
C118 C 0.5009(3) 0.19184(16) 0.87679(16) 0.0251(7) Uani 1 1 d . . .
H118 H 0.5309 0.1546 0.9013 0.030 Uiso 1 1 calc R . .
C119 C 0.3629(3) 0.19712(15) 0.84316(15) 0.0211(6) Uani 1 1 d . . .
C120 C -0.1607(3) 0.11427(15) 0.67794(16) 0.0225(7) Uani 1 1 d . . .
H120 H -0.2558 0.1257 0.6560 0.027 Uiso 1 1 calc R . .
C121 C -0.0668(3) 0.13277(15) 0.62905(16) 0.0225(7) Uani 1 1 d . . .
C122 C -0.1207(3) 0.16118(16) 0.56497(17) 0.0276(7) Uani 1 1 d . . .
H122 H -0.2162 0.1674 0.5530 0.033 Uiso 1 1 calc R . .
C123 C -0.0374(4) 0.18029(18) 0.51890(18) 0.0352(8) Uani 1 1 d . . .
H123 H -0.0746 0.1993 0.4754 0.042 Uiso 1 1 calc R . .
C124 C 0.1015(4) 0.1712(2) 0.53745(19) 0.0441(10) Uani 1 1 d . . .
H124 H 0.1600 0.1843 0.5063 0.053 Uiso 1 1 calc R . .
C125 C 0.1570(4) 0.1430(2) 0.60093(19) 0.0391(9) Uani 1 1 d . . .
H125 H 0.2527 0.1374 0.6126 0.047 Uiso 1 1 calc R . .
C126 C 0.0738(3) 0.12300(15) 0.64774(16) 0.0226(7) Uani 1 1 d . . .
H3W1 H 0.463(5) 0.042(2) 0.899(2) 0.058(14) Uiso 1 1 d . . .
H3W2 H 0.345(5) 0.075(2) 0.864(2) 0.067(16) Uiso 1 1 d . . .
H12S H 0.016(4) 0.1464(18) 0.916(2) 0.047(11) Uiso 1 1 d . . .
H3S H 0.409(4) -0.081(2) 0.955(2) 0.055(13) Uiso 1 1 d . . .
H1H H 0.036(4) 0.0420(16) 0.8540(18) 0.047(10) Uiso 1 1 d . . .
O1W O 0.4053(2) 0.08553(11) 0.72300(11) 0.0285(5) Uani 1 1 d . . .
H1W1 H 0.4238 0.0686 0.7749 0.050(14) Uiso 1 1 d . . .
H1W2 H 0.3047 0.0837 0.7192 0.051(15) Uiso 1 1 d . . .
O2W O -0.0108(3) 0.07599(12) 0.97446(13) 0.0325(6) Uani 1 1 d . . .
H2W1 H 0.071(5) 0.052(2) 0.982(2) 0.060(14) Uiso 1 1 d . . .
H2W2 H -0.036(5) 0.075(2) 1.015(3) 0.066(15) Uiso 1 1 d . . .
O4W O 0.5000(8) 0.1896(4) 0.6827(5) 0.0186(19) Uiso 0.25 1 d P A 1
O4W' O 0.4971(16) 0.1791(8) 0.6530(9) 0.027(4) Uiso 0.15 1 d P B 2
O5W O 0.5146(13) 0.1484(7) 0.5453(7) 0.013(3) Uiso 0.15 1 d P C 3
O6W O 0.4330(12) 0.0595(7) 0.5473(6) 0.022(3) Uiso 0.20 1 d P D 4
O7W O 0.540(3) 0.1998(13) 0.5571(14) 0.032(7) Uiso 0.15 1 d P E 5
O8W O 0.417(4) 0.240(2) 0.534(2) 0.033(12) Uiso 0.10 1 d P F 6
O1S O 0.5032(9) 0.0992(5) 0.5986(5) 0.032(2) Uiso 0.30 1 d P G 7
H1S H 0.4512 0.0913 0.6274 0.048 Uiso 0.30 1 calc PR G 7
C1S C 0.4504(13) 0.0850(7) 0.5425(6) 0.028(3) Uiso 0.30 1 d P G 7
H1S1 H 0.4769 0.1142 0.5082 0.042 Uiso 0.30 1 calc PR G 7
H1S2 H 0.3514 0.0863 0.5398 0.042 Uiso 0.30 1 calc PR G 7
H1S3 H 0.4782 0.0427 0.5322 0.042 Uiso 0.30 1 calc PR G 7
O2S O 0.5103(15) 0.1261(8) 0.6052(8) 0.043(4) Uiso 0.20 1 d P H 8
H2S H 0.4542 0.1019 0.6190 0.064 Uiso 0.20 1 calc PR H 8
C2S C 0.5144(17) 0.1151(10) 0.5410(8) 0.024(3) Uiso 0.20 1 d P H 8
H2S1 H 0.4773 0.1509 0.5124 0.036 Uiso 0.20 1 calc PR H 8
H2S2 H 0.4602 0.0779 0.5258 0.036 Uiso 0.20 1 calc PR H 8
H2S3 H 0.6089 0.1081 0.5353 0.036 Uiso 0.20 1 calc PR H 8
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
N101 Ni11 O101 89.95(9) . . ?
N101 Ni11 O1H 171.63(10) . . ?
O101 Ni11 O1H 84.51(8) . . ?
N101 Ni11 O11 92.57(10) . . ?
O101 Ni11 O11 87.93(9) . . ?
O1H Ni11 O11 93.50(9) . . ?
N101 Ni11 O103 94.48(9) . . ?
O101 Ni11 O103 95.10(8) . . ?
O1H Ni11 O103 79.81(8) . . ?
O11 Ni11 O103 172.32(8) . . ?
N101 Ni11 N103 84.63(10) . . ?
O101 Ni11 N103 172.92(10) . . ?
O1H Ni11 N103 101.36(9) . . ?
O11 Ni11 N103 87.77(9) . . ?
O103 Ni11 N103 89.87(9) . . ?
N101 Ni11 Ni3 132.03(8) . . ?
O101 Ni11 Ni3 43.13(6) . . ?
O1H Ni11 Ni3 44.11(6) . . ?
O11 Ni11 Ni3 78.94(6) . . ?
O103 Ni11 Ni3 98.47(5) . . ?
N103 Ni11 Ni3 140.97(7) . . ?
N102 Ni12 O102 89.62(10) . . ?
N102 Ni12 O1H 177.74(10) . . ?
O102 Ni12 O1H 91.45(9) . . ?
N102 Ni12 O103 97.57(9) . . ?
O102 Ni12 O103 96.05(8) . . ?
O1H Ni12 O103 80.34(9) . . ?
N102 Ni12 O12S 89.59(10) . . ?
O102 Ni12 O12S 89.96(9) . . ?
O1H Ni12 O12S 92.41(9) . . ?
O103 Ni12 O12S 170.67(9) . . ?
N102 Ni12 N104 83.29(10) . . ?
O102 Ni12 N104 172.28(9) . . ?
O1H Ni12 N104 95.75(9) . . ?
O103 Ni12 N104 87.94(9) . . ?
O12S Ni12 N104 86.95(10) . . ?
O3W Ni3 O101 89.10(9) . . ?
O3W Ni3 O13 177.09(9) . . ?
O101 Ni3 O13 93.49(9) . . ?
O3W Ni3 O30 90.53(9) . . ?
O101 Ni3 O30 171.66(9) . . ?
O13 Ni3 O30 87.10(9) . . ?
O3W Ni3 O1H 93.33(10) . . ?
O101 Ni3 O1H 82.35(8) . . ?
O13 Ni3 O1H 88.32(9) . . ?
O30 Ni3 O1H 89.35(9) . . ?
O3W Ni3 O3S 88.28(10) . . ?
O101 Ni3 O3S 97.51(9) . . ?
O13 Ni3 O3S 90.08(9) . . ?
O30 Ni3 O3S 90.81(9) . . ?
O1H Ni3 O3S 178.38(9) . . ?
O3W Ni3 Ni11 103.13(7) . . ?
O101 Ni3 Ni11 41.95(6) . . ?
O13 Ni3 Ni11 79.70(6) . . ?
O30 Ni3 Ni11 130.30(6) . . ?
O1H Ni3 Ni11 43.02(6) . . ?
O3S Ni3 Ni11 136.35(7) . . ?
C100 O101 Ni11 127.78(19) . . ?
C100 O101 Ni3 136.57(19) . . ?
Ni11 O101 Ni3 94.91(8) . . ?
C119 O102 Ni12 129.06(19) . . ?
C126 O103 Ni12 115.57(18) . . ?
C126 O103 Ni11 117.15(18) . . ?
Ni12 O103 Ni11 93.20(8) . . ?
C106 N101 C107 119.9(3) . . ?
C106 N101 Ni11 126.4(2) . . ?
C107 N101 Ni11 113.5(2) . . ?
C113 N102 C112 118.2(3) . . ?
C113 N102 Ni12 127.6(2) . . ?
C112 N102 Ni12 114.2(2) . . ?
C120 N103 C109 101.6(2) . . ?
C120 N103 C108 114.4(2) . . ?
C109 N103 C108 109.8(2) . . ?
C120 N103 Ni11 115.02(18) . . ?
C109 N103 Ni11 113.28(19) . . ?
C108 N103 Ni11 103.00(18) . . ?
C120 N104 C111 112.8(2) . . ?
C120 N104 C110 102.0(2) . . ?
C111 N104 C110 110.3(2) . . ?
C120 N104 Ni12 115.37(18) . . ?
C111 N104 Ni12 102.04(19) . . ?
C110 N104 Ni12 114.63(19) . . ?
Ni11 O1H Ni12 97.03(9) . . ?
Ni11 O1H Ni3 92.87(9) . . ?
Ni12 O1H Ni3 136.15(12) . . ?
Ni11 O1H H1H 114(3) . . ?
Ni12 O1H H1H 116(3) . . ?
Ni3 O1H H1H 97(3) . . ?
C10 O11 Ni11 126.3(2) . . ?
C10 O13 Ni3 126.8(2) . . ?
C12S O12S Ni12 120.7(2) . . ?
C12S O12S H12S 106(3) . . ?
Ni12 O12S H12S 106(3) . . ?
C30 O30 Ni3 128.6(2) . . ?
Ni3 O3W H3W1 123(3) . . ?
Ni3 O3W H3W2 98(3) . . ?
H3W1 O3W H3W2 110(4) . . ?
C3S O3S Ni3 123.3(2) . . ?
C3S O3S H3S 102(3) . . ?
Ni3 O3S H3S 110(2) . . ?
O11 C10 O13 126.0(3) . . ?
O11 C10 C11 117.4(3) . . ?
O13 C10 C11 116.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C10 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
O12S C12S H12A 109.5 . . ?
O12S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O12S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O31 C30 O30 124.2(3) . . ?
O31 C30 C31 118.8(3) . . ?
O30 C30 C31 117.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O101 C100 C101 120.7(3) . . ?
O101 C100 C105 122.1(3) . . ?
C101 C100 C105 117.2(3) . . ?
C102 C101 C100 122.2(3) . . ?
C102 C101 H101 118.9 . . ?
C100 C101 H101 118.9 . . ?
C101 C102 C103 120.5(3) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C104 C103 C102 118.3(3) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C103 C104 C105 122.9(3) . . ?
C103 C104 H104 118.5 . . ?
C105 C104 H104 118.5 . . ?
C104 C105 C100 118.8(3) . . ?
C104 C105 C106 117.3(3) . . ?
C100 C105 C106 123.9(3) . . ?
N101 C106 C105 126.7(3) . . ?
N101 C106 H106 116.6 . . ?
C105 C106 H106 116.6 . . ?
N101 C107 C108 108.8(3) . . ?
N101 C107 H10A 109.9 . . ?
C108 C107 H10A 109.9 . . ?
N101 C107 H10B 109.9 . . ?
C108 C107 H10B 109.9 . . ?
H10A C107 H10B 108.3 . . ?
N103 C108 C107 112.3(3) . . ?
N103 C108 H10C 109.1 . . ?
C107 C108 H10C 109.1 . . ?
N103 C108 H10D 109.1 . . ?
C107 C108 H10D 109.1 . . ?
H10C C108 H10D 107.9 . . ?
N103 C109 C110 104.4(2) . . ?
N103 C109 H10E 110.9 . . ?
C110 C109 H10E 110.9 . . ?
N103 C109 H10F 110.9 . . ?
C110 C109 H10F 110.9 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 104.8(2) . . ?
N104 C110 H11G 110.8 . . ?
C109 C110 H11G 110.8 . . ?
N104 C110 H11H 110.8 . . ?
C109 C110 H11H 110.8 . . ?
H11G C110 H11H 108.9 . . ?
N104 C111 C112 112.0(3) . . ?
N104 C111 H11I 109.2 . . ?
C112 C111 H11I 109.2 . . ?
N104 C111 H11J 109.2 . . ?
C112 C111 H11J 109.2 . . ?
H11I C111 H11J 107.9 . . ?
N102 C112 C111 109.0(3) . . ?
N102 C112 H11K 109.9 . . ?
C111 C112 H11K 109.9 . . ?
N102 C112 H11L 109.9 . . ?
C111 C112 H11L 109.9 . . ?
H11K C112 H11L 108.3 . . ?
N102 C113 C114 126.3(3) . . ?
N102 C113 H113 116.8 . . ?
C114 C113 H113 116.8 . . ?
C115 C114 C119 119.4(3) . . ?
C115 C114 C113 117.0(3) . . ?
C119 C114 C113 123.6(3) . . ?
C116 C115 C114 122.1(3) . . ?
C116 C115 H115 119.0 . . ?
C114 C115 H115 119.0 . . ?
C115 C116 C117 118.6(3) . . ?
C115 C116 H116 120.7 . . ?
C117 C116 H116 120.7 . . ?
C118 C117 C116 121.3(3) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 121.3(3) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
O102 C119 C118 119.1(3) . . ?
O102 C119 C114 123.5(3) . . ?
C118 C119 C114 117.4(3) . . ?
N103 C120 N104 100.7(2) . . ?
N103 C120 C121 115.1(3) . . ?
N104 C120 C121 114.8(3) . . ?
N103 C120 H120 108.6 . . ?
N104 C120 H120 108.6 . . ?
C121 C120 H120 108.6 . . ?
C122 C121 C126 120.4(3) . . ?
C122 C121 C120 119.2(3) . . ?
C126 C121 C120 120.4(3) . . ?
C123 C122 C121 121.1(3) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 118.6(3) . . ?
C122 C123 H123 120.7 . . ?
C124 C123 H123 120.7 . . ?
C123 C124 C125 121.1(3) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 H124 119.4 . . ?
C124 C125 C126 120.9(3) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
O103 C126 C125 121.1(3) . . ?
O103 C126 C121 121.0(3) . . ?
C125 C126 C121 117.9(3) . . ?
H1W1 O1W H1W2 93.7 . . ?
H2W1 O2W H2W2 102(4) . . ?
C1S O1S H1S 109.5 . . ?
C2S O2S H2S 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
Ni11 N101 1.999(3) . ?
Ni11 O101 2.005(2) . ?
Ni11 O1H 2.041(2) . ?
Ni11 O11 2.105(2) . ?
Ni11 O103 2.119(2) . ?
Ni11 N103 2.121(3) . ?
Ni11 Ni3 2.9875(6) . ?
Ni12 N102 2.006(3) . ?
Ni12 O102 2.011(2) . ?
Ni12 O1H 2.045(2) . ?
Ni12 O103 2.093(2) . ?
Ni12 O12S 2.156(2) . ?
Ni12 N104 2.196(3) . ?
Ni3 O3W 2.046(2) . ?
Ni3 O101 2.050(2) . ?
Ni3 O13 2.051(2) . ?
Ni3 O30 2.070(2) . ?
Ni3 O1H 2.082(2) . ?
Ni3 O3S 2.097(2) . ?
O101 C100 1.312(4) . ?
O102 C119 1.309(4) . ?
O103 C126 1.347(4) . ?
N101 C106 1.273(4) . ?
N101 C107 1.468(4) . ?
N102 C113 1.277(4) . ?
N102 C112 1.472(4) . ?
N103 C120 1.481(4) . ?
N103 C109 1.486(4) . ?
N103 C108 1.489(4) . ?
N104 C120 1.489(4) . ?
N104 C111 1.490(4) . ?
N104 C110 1.499(4) . ?
O1H H1H 0.71(4) . ?
O11 C10 1.249(4) . ?
O13 C10 1.262(4) . ?
O12S C12S 1.471(5) . ?
O12S H12S 0.73(4) . ?
O30 C30 1.262(4) . ?
O31 C30 1.257(4) . ?
O3W H3W1 0.90(5) . ?
O3W H3W2 0.85(5) . ?
O3S C3S 1.421(5) . ?
O3S H3S 1.00(4) . ?
C10 C11 1.512(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C30 C31 1.495(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C100 C101 1.406(4) . ?
C100 C105 1.429(4) . ?
C101 C102 1.378(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.372(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.400(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.444(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.528(5) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.530(5) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.522(5) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
C113 C114 1.446(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.413(5) . ?
C114 C119 1.422(4) . ?
C115 C116 1.377(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.393(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.382(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.421(4) . ?
C118 H118 0.9500 . ?
C120 C121 1.494(4) . ?
C120 H120 1.0000 . ?
C121 C122 1.401(4) . ?
C121 C126 1.403(4) . ?
C122 C123 1.382(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.392(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.397(5) . ?
C125 H125 0.9500 . ?
O1W H1W1 1.0520 . ?
O1W H1W2 0.9943 . ?
O2W H2W1 0.96(5) . ?
O2W H2W2 0.86(5) . ?
O1S C1S 1.160(14) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.27(2) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1H H1H O2W 0.71(4) 2.56(4) 3.117(3) 137(3) .
O3W H3W1 O31 0.90(5) 1.80(5) 2.697(3) 176(4) 3_657
O3W H3W2 O102 0.85(5) 1.74(5) 2.572(3) 165(5) .
O12S H12S O2W 0.73(4) 1.94(4) 2.666(4) 174(4) .
O3S H3S O31 1.00(4) 1.67(4) 2.573(3) 148(4) .
O1W H1W2 O103 0.99 1.77 2.751(3) 169.2 .
O1W H1W1 O3W 1.05 1.93 2.935(3) 159.3 .
O2W H2W1 O30 0.96(5) 1.80(5) 2.737(3) 163(4) .
O2W H2W2 O13 0.86(5) 2.20(5) 3.058(3) 172(5) 3_557
O1S H1S O1W 0.84 1.98 2.762(9) 153.9 .
O1S H1S O1W 0.84 1.98 2.762(9) 153.9 .
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
N101 Ni11 Ni3 O3W 89.02(12) . . . . ?
O101 Ni11 Ni3 O3W 73.53(12) . . . . ?
O1H Ni11 Ni3 O3W -80.65(12) . . . . ?
O11 Ni11 Ni3 O3W 172.44(9) . . . . ?
O103 Ni11 Ni3 O3W -14.90(9) . . . . ?
N103 Ni11 Ni3 O3W -115.27(13) . . . . ?
N101 Ni11 Ni3 O101 15.49(14) . . . . ?
O1H Ni11 Ni3 O101 -154.18(13) . . . . ?
O11 Ni11 Ni3 O101 98.91(11) . . . . ?
O103 Ni11 Ni3 O101 -88.43(11) . . . . ?
N103 Ni11 Ni3 O101 171.20(15) . . . . ?
N101 Ni11 Ni3 O13 -91.65(12) . . . . ?
O101 Ni11 Ni3 O13 -107.14(11) . . . . ?
O1H Ni11 Ni3 O13 98.68(11) . . . . ?
O11 Ni11 Ni3 O13 -8.23(9) . . . . ?
O103 Ni11 Ni3 O13 164.43(9) . . . . ?
N103 Ni11 Ni3 O13 64.06(13) . . . . ?
N101 Ni11 Ni3 O30 -168.85(13) . . . . ?
O101 Ni11 Ni3 O30 175.66(13) . . . . ?
O1H Ni11 Ni3 O30 21.48(13) . . . . ?
O11 Ni11 Ni3 O30 -85.43(11) . . . . ?
O103 Ni11 Ni3 O30 87.23(10) . . . . ?
N103 Ni11 Ni3 O30 -13.14(15) . . . . ?
N101 Ni11 Ni3 O1H 169.67(14) . . . . ?
O101 Ni11 Ni3 O1H 154.18(13) . . . . ?
O11 Ni11 Ni3 O1H -106.91(11) . . . . ?
O103 Ni11 Ni3 O1H 65.75(11) . . . . ?
N103 Ni11 Ni3 O1H -34.62(15) . . . . ?
N101 Ni11 Ni3 O3S -12.51(14) . . . . ?
O101 Ni11 Ni3 O3S -28.00(13) . . . . ?
O1H Ni11 Ni3 O3S 177.82(13) . . . . ?
O11 Ni11 Ni3 O3S 70.91(12) . . . . ?
O103 Ni11 Ni3 O3S -116.43(11) . . . . ?
N103 Ni11 Ni3 O3S 143.20(15) . . . . ?
N101 Ni11 O101 C100 20.0(2) . . . . ?
O1H Ni11 O101 C100 -153.7(2) . . . . ?
O11 Ni11 O101 C100 112.6(2) . . . . ?
O103 Ni11 O101 C100 -74.5(2) . . . . ?
Ni3 Ni11 O101 C100 -171.4(3) . . . . ?
N101 Ni11 O101 Ni3 -168.55(10) . . . . ?
O1H Ni11 O101 Ni3 17.73(9) . . . . ?
O11 Ni11 O101 Ni3 -75.98(9) . . . . ?
O103 Ni11 O101 Ni3 96.95(9) . . . . ?
O3W Ni3 O101 C100 59.2(3) . . . . ?
O13 Ni3 O101 C100 -119.5(3) . . . . ?
O30 Ni3 O101 C100 146.7(6) . . . . ?
O1H Ni3 O101 C100 152.7(3) . . . . ?
O3S Ni3 O101 C100 -28.9(3) . . . . ?
Ni11 Ni3 O101 C100 170.1(3) . . . . ?
O3W Ni3 O101 Ni11 -110.93(10) . . . . ?
O13 Ni3 O101 Ni11 70.38(10) . . . . ?
O1H Ni3 O101 Ni11 -17.45(9) . . . . ?
O3S Ni3 O101 Ni11 160.92(9) . . . . ?
N102 Ni12 O102 C119 -5.8(2) . . . . ?
O1H Ni12 O102 C119 172.2(2) . . . . ?
O103 Ni12 O102 C119 91.8(2) . . . . ?
O12S Ni12 O102 C119 -95.3(2) . . . . ?
N102 Ni12 O103 C126 -34.1(2) . . . . ?
O102 Ni12 O103 C126 -124.5(2) . . . . ?
O1H Ni12 O103 C126 145.0(2) . . . . ?
N104 Ni12 O103 C126 48.8(2) . . . . ?
N102 Ni12 O103 Ni11 -156.37(9) . . . . ?
O102 Ni12 O103 Ni11 113.21(8) . . . . ?
O1H Ni12 O103 Ni11 22.77(8) . . . . ?
O12S Ni12 O103 Ni11 -16.6(6) . . . . ?
N104 Ni12 O103 Ni11 -73.42(9) . . . . ?
N101 Ni11 O103 C126 42.4(2) . . . . ?
O101 Ni11 O103 C126 132.7(2) . . . . ?
O1H Ni11 O103 C126 -143.8(2) . . . . ?
N103 Ni11 O103 C126 -42.2(2) . . . . ?
Ni3 Ni11 O103 C126 176.03(19) . . . . ?
N101 Ni11 O103 Ni12 163.31(9) . . . . ?
O101 Ni11 O103 Ni12 -106.34(8) . . . . ?
O1H Ni11 O103 Ni12 -22.86(8) . . . . ?
O11 Ni11 O103 Ni12 6.7(6) . . . . ?
N103 Ni11 O103 Ni12 78.71(9) . . . . ?
Ni3 Ni11 O103 Ni12 -63.01(6) . . . . ?
O101 Ni11 N101 C106 -10.7(3) . . . . ?
O11 Ni11 N101 C106 -98.7(3) . . . . ?
O103 Ni11 N101 C106 84.4(3) . . . . ?
N103 Ni11 N101 C106 173.8(3) . . . . ?
Ni3 Ni11 N101 C106 -21.3(3) . . . . ?
O101 Ni11 N101 C107 174.3(2) . . . . ?
O11 Ni11 N101 C107 86.3(2) . . . . ?
O103 Ni11 N101 C107 -90.6(2) . . . . ?
N103 Ni11 N101 C107 -1.2(2) . . . . ?
Ni3 Ni11 N101 C107 163.73(17) . . . . ?
O102 Ni12 N102 C113 1.5(3) . . . . ?
O103 Ni12 N102 C113 -94.6(3) . . . . ?
O12S Ni12 N102 C113 91.4(3) . . . . ?
N104 Ni12 N102 C113 178.4(3) . . . . ?
O102 Ni12 N102 C112 -177.2(2) . . . . ?
O1H Ni12 N102 C112 65(3) . . . . ?
O103 Ni12 N102 C112 86.8(2) . . . . ?
O12S Ni12 N102 C112 -87.2(2) . . . . ?
N104 Ni12 N102 C112 -0.3(2) . . . . ?
N101 Ni11 N103 C120 -101.3(2) . . . . ?
O1H Ni11 N103 C120 72.8(2) . . . . ?
O11 Ni11 N103 C120 166.0(2) . . . . ?
O103 Ni11 N103 C120 -6.7(2) . . . . ?
Ni3 Ni11 N103 C120 96.6(2) . . . . ?
N101 Ni11 N103 C109 142.4(2) . . . . ?
O1H Ni11 N103 C109 -43.5(2) . . . . ?
O11 Ni11 N103 C109 49.6(2) . . . . ?
O103 Ni11 N103 C109 -123.1(2) . . . . ?
Ni3 Ni11 N103 C109 -19.7(3) . . . . ?
N101 Ni11 N103 C108 23.89(19) . . . . ?
O1H Ni11 N103 C108 -162.02(18) . . . . ?
O11 Ni11 N103 C108 -68.90(19) . . . . ?
O103 Ni11 N103 C108 118.41(19) . . . . ?
Ni3 Ni11 N103 C108 -138.23(16) . . . . ?
N102 Ni12 N104 C120 98.9(2) . . . . ?
O1H Ni12 N104 C120 -79.0(2) . . . . ?
O103 Ni12 N104 C120 1.0(2) . . . . ?
O12S Ni12 N104 C120 -171.1(2) . . . . ?
N102 Ni12 N104 C111 -23.78(19) . . . . ?
O1H Ni12 N104 C111 158.28(19) . . . . ?
O103 Ni12 N104 C111 -121.65(19) . . . . ?
O12S Ni12 N104 C111 66.16(19) . . . . ?
N102 Ni12 N104 C110 -143.0(2) . . . . ?
O1H Ni12 N104 C110 39.0(2) . . . . ?
O103 Ni12 N104 C110 119.1(2) . . . . ?
O12S Ni12 N104 C110 -53.1(2) . . . . ?
O101 Ni11 O1H Ni12 119.78(10) . . . . ?
O11 Ni11 O1H Ni12 -152.63(9) . . . . ?
O103 Ni11 O1H Ni12 23.58(8) . . . . ?
N103 Ni11 O1H Ni12 -64.21(11) . . . . ?
Ni3 Ni11 O1H Ni12 137.19(13) . . . . ?
O101 Ni11 O1H Ni3 -17.41(9) . . . . ?
O11 Ni11 O1H Ni3 70.17(9) . . . . ?
O103 Ni11 O1H Ni3 -113.61(9) . . . . ?
N103 Ni11 O1H Ni3 158.60(9) . . . . ?
O102 Ni12 O1H Ni11 -119.74(9) . . . . ?
O103 Ni12 O1H Ni11 -23.85(8) . . . . ?
O12S Ni12 O1H Ni11 150.24(10) . . . . ?
N104 Ni12 O1H Ni11 63.07(10) . . . . ?
O102 Ni12 O1H Ni3 -18.14(17) . . . . ?
O103 Ni12 O1H Ni3 77.74(16) . . . . ?
O12S Ni12 O1H Ni3 -108.16(16) . . . . ?
N104 Ni12 O1H Ni3 164.66(16) . . . . ?
O3W Ni3 O1H Ni11 105.73(9) . . . . ?
O101 Ni3 O1H Ni11 17.09(9) . . . . ?
O13 Ni3 O1H Ni11 -76.67(9) . . . . ?
O30 Ni3 O1H Ni11 -163.78(9) . . . . ?
O3W Ni3 O1H Ni12 2.50(17) . . . . ?
O101 Ni3 O1H Ni12 -86.15(16) . . . . ?
O13 Ni3 O1H Ni12 -179.90(16) . . . . ?
O30 Ni3 O1H Ni12 92.98(17) . . . . ?
Ni11 Ni3 O1H Ni12 -103.23(18) . . . . ?
N101 Ni11 O11 C10 138.4(3) . . . . ?
O101 Ni11 O11 C10 48.5(3) . . . . ?
O1H Ni11 O11 C10 -35.9(3) . . . . ?
N103 Ni11 O11 C10 -137.1(3) . . . . ?
Ni3 Ni11 O11 C10 6.0(2) . . . . ?
O101 Ni3 O13 C10 -24.4(3) . . . . ?
O30 Ni3 O13 C10 147.3(3) . . . . ?
O1H Ni3 O13 C10 57.9(3) . . . . ?
O3S Ni3 O13 C10 -121.9(3) . . . . ?
Ni11 Ni3 O13 C10 15.4(2) . . . . ?
N102 Ni12 O12S C12S -56.0(3) . . . . ?
O102 Ni12 O12S C12S 33.7(3) . . . . ?
O1H Ni12 O12S C12S 125.1(3) . . . . ?
N104 Ni12 O12S C12S -139.3(3) . . . . ?
O3W Ni3 O30 C30 -70.4(3) . . . . ?
O13 Ni3 O30 C30 107.9(3) . . . . ?
O1H Ni3 O30 C30 -163.8(3) . . . . ?
O3S Ni3 O30 C30 17.9(3) . . . . ?
Ni11 Ni3 O30 C30 -178.2(2) . . . . ?
O3W Ni3 O3S C3S -164.5(3) . . . . ?
O101 Ni3 O3S C3S -75.6(3) . . . . ?
O13 Ni3 O3S C3S 17.9(3) . . . . ?
O30 Ni3 O3S C3S 105.0(3) . . . . ?
Ni11 Ni3 O3S C3S -57.2(3) . . . . ?
Ni11 O11 C10 O13 3.3(5) . . . . ?
Ni11 O11 C10 C11 -176.0(2) . . . . ?
Ni3 O13 C10 O11 -16.9(5) . . . . ?
Ni3 O13 C10 C11 162.5(2) . . . . ?
Ni3 O30 C30 O31 -13.5(5) . . . . ?
Ni3 O30 C30 C31 166.1(2) . . . . ?
Ni11 O101 C100 C101 161.9(2) . . . . ?
Ni3 O101 C100 C101 -5.6(5) . . . . ?
Ni11 O101 C100 C105 -19.0(4) . . . . ?
Ni3 O101 C100 C105 173.5(2) . . . . ?
O101 C100 C101 C102 179.5(3) . . . . ?
C105 C100 C101 C102 0.4(5) . . . . ?
C100 C101 C102 C103 -2.5(5) . . . . ?
C101 C102 C103 C104 2.3(5) . . . . ?
C102 C103 C104 C105 -0.1(6) . . . . ?
C103 C104 C105 C100 -2.0(5) . . . . ?
C103 C104 C105 C106 177.7(3) . . . . ?
O101 C100 C105 C104 -177.3(3) . . . . ?
C101 C100 C105 C104 1.8(4) . . . . ?
O101 C100 C105 C106 3.0(5) . . . . ?
C101 C100 C105 C106 -177.9(3) . . . . ?
C107 N101 C106 C105 175.6(3) . . . . ?
Ni11 N101 C106 C105 0.9(5) . . . . ?
C104 C105 C106 N101 -173.1(3) . . . . ?
C100 C105 C106 N101 6.6(5) . . . . ?
C106 N101 C107 C108 162.7(3) . . . . ?
Ni11 N101 C107 C108 -21.9(3) . . . . ?
C120 N103 C108 C107 82.4(3) . . . . ?
C109 N103 C108 C107 -164.1(3) . . . . ?
Ni11 N103 C108 C107 -43.1(3) . . . . ?
N101 C107 C108 N103 44.8(4) . . . . ?
C120 N103 C109 C110 -33.2(3) . . . . ?
C108 N103 C109 C110 -154.7(3) . . . . ?
Ni11 N103 C109 C110 90.8(2) . . . . ?
C120 N104 C110 C109 26.4(3) . . . . ?
C111 N104 C110 C109 146.5(3) . . . . ?
Ni12 N104 C110 C109 -99.0(2) . . . . ?
N103 C109 C110 N104 4.0(3) . . . . ?
C120 N104 C111 C112 -80.0(3) . . . . ?
C110 N104 C111 C112 166.6(3) . . . . ?
Ni12 N104 C111 C112 44.4(3) . . . . ?
C113 N102 C112 C111 -154.2(3) . . . . ?
Ni12 N102 C112 C111 24.6(3) . . . . ?
N104 C111 C112 N102 -47.9(4) . . . . ?
C112 N102 C113 C114 -178.4(3) . . . . ?
Ni12 N102 C113 C114 2.9(5) . . . . ?
N102 C113 C114 C115 175.2(3) . . . . ?
N102 C113 C114 C119 -4.8(5) . . . . ?
C119 C114 C115 C116 -0.1(5) . . . . ?
C113 C114 C115 C116 180.0(3) . . . . ?
C114 C115 C116 C117 -1.0(5) . . . . ?
C115 C116 C117 C118 0.9(5) . . . . ?
C116 C117 C118 C119 0.2(5) . . . . ?
Ni12 O102 C119 C118 -175.2(2) . . . . ?
Ni12 O102 C119 C114 5.7(4) . . . . ?
C117 C118 C119 O102 179.6(3) . . . . ?
C117 C118 C119 C114 -1.2(4) . . . . ?
C115 C114 C119 O102 -179.8(3) . . . . ?
C113 C114 C119 O102 0.2(5) . . . . ?
C115 C114 C119 C118 1.1(4) . . . . ?
C113 C114 C119 C118 -178.9(3) . . . . ?
C109 N103 C120 N104 50.2(3) . . . . ?
C108 N103 C120 N104 168.5(2) . . . . ?
Ni11 N103 C120 N104 -72.5(2) . . . . ?
C109 N103 C120 C121 174.3(3) . . . . ?
C108 N103 C120 C121 -67.5(3) . . . . ?
Ni11 N103 C120 C121 51.5(3) . . . . ?
C111 N104 C120 N103 -165.8(2) . . . . ?
C110 N104 C120 N103 -47.4(3) . . . . ?
Ni12 N104 C120 N103 77.5(2) . . . . ?
C111 N104 C120 C121 70.0(3) . . . . ?
C110 N104 C120 C121 -171.6(3) . . . . ?
Ni12 N104 C120 C121 -46.7(3) . . . . ?
N103 C120 C121 C122 122.2(3) . . . . ?
N104 C120 C121 C122 -121.7(3) . . . . ?
N103 C120 C121 C126 -59.2(4) . . . . ?
N104 C120 C121 C126 57.0(4) . . . . ?
C126 C121 C122 C123 -0.1(5) . . . . ?
C120 C121 C122 C123 178.5(3) . . . . ?
C121 C122 C123 C124 -0.4(6) . . . . ?
C122 C123 C124 C125 0.3(6) . . . . ?
C123 C124 C125 C126 0.2(7) . . . . ?
Ni12 O103 C126 C125 121.5(3) . . . . ?
Ni11 O103 C126 C125 -130.2(3) . . . . ?
Ni12 O103 C126 C121 -57.7(3) . . . . ?
Ni11 O103 C126 C121 50.6(4) . . . . ?
C124 C125 C126 O103 -180.0(4) . . . . ?
C124 C125 C126 C121 -0.7(6) . . . . ?
C122 C121 C126 O103 179.9(3) . . . . ?
C120 C121 C126 O103 1.3(5) . . . . ?
C122 C121 C126 C125 0.7(5) . . . . ?
C120 C121 C126 C125 -178.0(3) . . . . ?
