#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:00:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349841.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_4349841
loop_
_publ_author_name
'Oliveira, Willian X. C.'
'Pereira, Cynthia L. M.'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Towards oxalate-bridged iron(ii), cobalt(ii), nickel(ii) and zinc(ii)
 complexes through oxotris(oxalato)niobate(v): an open air non-oxidizing
 synthetic route
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1294
_journal_paper_doi               10.1039/C8QI00191J
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C186 H144 N24 Nb2 Ni6 O52.19'
_chemical_formula_weight         4088.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-19 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.7961(16)
_cell_length_b                   33.5952(13)
_cell_length_c                   33.0784(18)
_cell_measurement_reflns_used    22433
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.0200
_cell_measurement_theta_min      2.4820
_cell_volume                     39779(3)
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            121551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.676
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Mar 31 18:37:32 2015'
;
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Block
_exptl_crystal_F_000             16764
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.427(17)
_refine_ls_extinction_coef       0.000116(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         19513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15692
_reflns_number_total             19513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00191j2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               4349841
_shelx_shelxl_version_number     2014/7
_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
C1 C 0.2137(2) 0.0233(3) 0.1187(3) 0.0481(19) Uani 1 1 d . . .
C2 C 0.1957(2) -0.0178(2) 0.1284(2) 0.0382(16) Uani 1 1 d . . .
C3 C 0.2187(2) -0.0502(2) 0.2732(3) 0.0443(18) Uani 1 1 d . . .
C4 C 0.2483(2) -0.0205(2) 0.2903(3) 0.050(2) Uani 1 1 d . . .
C5 C 0.3030(3) 0.0431(3) 0.1962(3) 0.065(3) Uani 1 1 d . . .
C6 C 0.3058(3) 0.0002(3) 0.1795(3) 0.057(2) Uani 1 1 d . . .
C7 C 0.0000 0.0000 0.1992(3) 0.041(2) Uani 1 2 d S T P
C8 C 0.0000 0.0000 0.1523(4) 0.046(3) Uani 1 2 d S T P
C9 C -0.0841(3) 0.0506(4) 0.1340(4) 0.084(4) Uani 1 1 d . . .
H9A H -0.1076 0.0386 0.1273 0.127 Uiso 1 1 calc R U .
H9B H -0.0802 0.0736 0.1173 0.127 Uiso 1 1 calc R U .
H9C H -0.0643 0.0319 0.1296 0.127 Uiso 1 1 calc R U .
C10 C -0.0845(2) 0.0629(3) 0.1776(3) 0.059(2) Uani 1 1 d . . .
C11 C -0.1187(3) 0.0585(3) 0.2022(5) 0.081(4) Uani 1 1 d . . .
H11 H -0.1398 0.0470 0.1909 0.097 Uiso 1 1 calc R U .
C12 C -0.1195(3) 0.0706(4) 0.2392(5) 0.083(4) Uani 1 1 d . . .
H12 H -0.1405 0.0658 0.2549 0.099 Uiso 1 1 calc R U .
C13 C -0.0899(3) 0.0900(3) 0.2554(3) 0.069(3) Uani 1 1 d . . .
C14 C -0.0900(4) 0.1083(4) 0.2965(5) 0.097(5) Uani 1 1 d . . .
H14 H -0.1108 0.1048 0.3129 0.117 Uiso 1 1 calc R U .
C15 C -0.0614(4) 0.1295(4) 0.3105(4) 0.076(3) Uani 1 1 d . . .
H15 H -0.0625 0.1405 0.3363 0.091 Uiso 1 1 calc R U .
C16 C -0.0294(3) 0.1352(4) 0.2865(3) 0.070(3) Uani 1 1 d . . .
C17 C 0.0009(3) 0.1593(3) 0.2974(3) 0.068(3) Uani 1 1 d . . .
H17 H 0.0012 0.1705 0.3231 0.082 Uiso 1 1 calc R U .
C18 C 0.0286(3) 0.1667(3) 0.2732(4) 0.071(3) Uani 1 1 d . . .
H18 H 0.0475 0.1838 0.2813 0.086 Uiso 1 1 calc R U .
C19 C 0.0300(3) 0.1485(3) 0.2335(3) 0.061(2) Uani 1 1 d . . .
C20 C 0.0595(3) 0.1586(3) 0.2045(4) 0.074(3) Uani 1 1 d . . .
H20A H 0.0763 0.1775 0.2166 0.112 Uiso 1 1 calc R U .
H20B H 0.0731 0.1350 0.1973 0.112 Uiso 1 1 calc R U .
H20C H 0.0485 0.1700 0.1807 0.112 Uiso 1 1 calc R U .
C21 C -0.0269(2) 0.1168(2) 0.2474(3) 0.0466(19) Uani 1 1 d . . .
C22 C -0.0571(2) 0.0939(3) 0.2330(3) 0.052(2) Uani 1 1 d . . .
C23 C -0.0567(3) 0.1589(3) 0.1441(4) 0.081(3) Uani 1 1 d . . .
H23A H -0.0738 0.1768 0.1310 0.121 Uiso 1 1 calc R U .
H23B H -0.0699 0.1357 0.1530 0.121 Uiso 1 1 calc R U .
H23C H -0.0457 0.1720 0.1670 0.121 Uiso 1 1 calc R U .
C24 C -0.0260(3) 0.1468(3) 0.1144(3) 0.054(2) Uani 1 1 d . . .
C25 C -0.0253(3) 0.1638(3) 0.0768(3) 0.066(3) Uani 1 1 d . . .
H25 H -0.0443 0.1809 0.0688 0.079 Uiso 1 1 calc R U .
C26 C 0.0041(3) 0.1554(3) 0.0504(3) 0.069(3) Uani 1 1 d . . .
H26 H 0.0039 0.1653 0.0241 0.083 Uiso 1 1 calc R U .
C27 C 0.0340(3) 0.1317(3) 0.0640(3) 0.057(2) Uani 1 1 d . . .
C28 C 0.0667(4) 0.1251(3) 0.0409(3) 0.072(3) Uani 1 1 d . . .
H28 H 0.0684 0.1361 0.0152 0.086 Uiso 1 1 calc R U .
C29 C 0.0944(3) 0.1043(4) 0.0548(3) 0.072(3) Uani 1 1 d . . .
H29 H 0.1151 0.0999 0.0384 0.087 Uiso 1 1 calc R U .
C30 C 0.0936(3) 0.0875(3) 0.0956(3) 0.061(2) Uani 1 1 d . . .
C31 C 0.1228(3) 0.0670(3) 0.1130(4) 0.073(3) Uani 1 1 d . . .
H31 H 0.1442 0.0617 0.0980 0.088 Uiso 1 1 calc R U .
C32 C 0.1204(3) 0.0545(3) 0.1521(4) 0.068(3) Uani 1 1 d . . .
H32 H 0.1405 0.0413 0.1638 0.081 Uiso 1 1 calc R U .
C33 C 0.0886(3) 0.0612(3) 0.1746(4) 0.069(3) Uani 1 1 d . . .
C35 C 0.0870(3) 0.0503(4) 0.2179(3) 0.081(3) Uani 1 1 d . . .
H35A H 0.1102 0.0382 0.2258 0.122 Uiso 1 1 calc R U .
H35B H 0.0829 0.0738 0.2339 0.122 Uiso 1 1 calc R U .
H35C H 0.0670 0.0318 0.2223 0.122 Uiso 1 1 calc R U .
C36 C 0.0617(2) 0.0928(2) 0.1186(3) 0.0460(19) Uani 1 1 d . . .
C37 C 0.0304(2) 0.1154(2) 0.1027(3) 0.0457(19) Uani 1 1 d . . .
C38 C 0.2500 0.2500 0.1157(3) 0.032(2) Uani 1 2 d S T P
C39 C 0.2500 0.2500 0.1617(3) 0.036(2) Uani 1 2 d S T P
C40 C 0.3927(3) 0.1724(3) 0.1725(4) 0.077(3) Uani 1 1 d . . .
H40A H 0.4086 0.1535 0.1859 0.115 Uiso 1 1 calc R U .
H40B H 0.3696 0.1598 0.1653 0.115 Uiso 1 1 calc R U .
H40C H 0.4049 0.1820 0.1485 0.115 Uiso 1 1 calc R U .
C41 C 0.3849(2) 0.2073(3) 0.2008(3) 0.054(2) Uani 1 1 d . . .
C42 C 0.4025(3) 0.2083(3) 0.2386(4) 0.075(3) Uani 1 1 d . . .
H42 H 0.4187 0.1881 0.2465 0.089 Uiso 1 1 calc R U .
C43 C 0.3953(4) 0.2389(4) 0.2626(4) 0.082(4) Uani 1 1 d . . .
H43 H 0.4053 0.2389 0.2886 0.099 Uiso 1 1 calc R U .
C44 C 0.3733(3) 0.2709(4) 0.2506(3) 0.070(3) Uani 1 1 d . . .
C45 C 0.3659(5) 0.3060(5) 0.2726(5) 0.100(5) Uani 1 1 d . . .
H45 H 0.3750 0.3079 0.2988 0.120 Uiso 1 1 calc R U .
C46 C 0.3467(4) 0.3367(4) 0.2580(5) 0.091(5) Uani 1 1 d . . .
H46 H 0.3409 0.3583 0.2744 0.109 Uiso 1 1 calc R U .
C47 C 0.3355(3) 0.3360(3) 0.2188(5) 0.082(4) Uani 1 1 d . . .
C48 C 0.3193(3) 0.3688(3) 0.1993(7) 0.106(6) Uani 1 1 d . . .
H48 H 0.3143 0.3918 0.2141 0.127 Uiso 1 1 calc R U .
C49 C 0.3103(3) 0.3676(3) 0.1568(7) 0.108(6) Uani 1 1 d . . .
H49 H 0.3002 0.3898 0.1440 0.130 Uiso 1 1 calc R U .
C50 C 0.3172(2) 0.3320(2) 0.1348(4) 0.067(3) Uani 1 1 d . . .
C51 C 0.3110(4) 0.3311(4) 0.0910(5) 0.106(5) Uani 1 1 d . . .
H51A H 0.3016 0.3564 0.0822 0.159 Uiso 1 1 calc R U .
H51B H 0.3342 0.3255 0.0775 0.159 Uiso 1 1 calc R U .
H51C H 0.2932 0.3106 0.0846 0.159 Uiso 1 1 calc R U .
C52 C 0.3402(2) 0.3027(2) 0.1933(3) 0.052(2) Uani 1 1 d . . .
C53 C 0.3582(2) 0.2687(2) 0.2112(3) 0.0435(18) Uani 1 1 d . . .
C54 C 0.2867(3) 0.1556(3) 0.1878(3) 0.060(2) Uani 1 1 d . . .
H54A H 0.2726 0.1331 0.1972 0.091 Uiso 1 1 calc R U .
H54B H 0.3096 0.1575 0.2028 0.091 Uiso 1 1 calc R U .
H54C H 0.2724 0.1795 0.1917 0.091 Uiso 1 1 calc R U .
C55 C 0.2951(2) 0.1507(2) 0.1448(3) 0.0459(18) Uani 1 1 d . . .
C56 C 0.2818(3) 0.1169(2) 0.1241(3) 0.056(2) Uani 1 1 d . . .
H56 H 0.2674 0.0983 0.1380 0.067 Uiso 1 1 calc R U .
C57 C 0.2893(3) 0.1108(3) 0.0845(3) 0.061(2) Uani 1 1 d . . .
H57 H 0.2802 0.0884 0.0712 0.073 Uiso 1 1 calc R U .
C58 C 0.3110(3) 0.1385(3) 0.0639(3) 0.056(2) Uani 1 1 d . . .
C59 C 0.3221(3) 0.1338(4) 0.0217(3) 0.072(3) Uani 1 1 d . . .
H59 H 0.3127 0.1130 0.0063 0.086 Uiso 1 1 calc R U .
C60 C 0.3460(4) 0.1597(4) 0.0058(3) 0.085(4) Uani 1 1 d . . .
H60 H 0.3538 0.1556 -0.0207 0.102 Uiso 1 1 calc R U .
C61 C 0.3602(3) 0.1928(3) 0.0264(3) 0.065(3) Uani 1 1 d . . .
C62 C 0.3863(3) 0.2198(4) 0.0112(4) 0.082(3) Uani 1 1 d . . .
H62 H 0.3939 0.2176 -0.0155 0.099 Uiso 1 1 calc R U .
C63 C 0.4001(3) 0.2477(4) 0.0334(4) 0.077(3) Uani 1 1 d . . .
H63 H 0.4182 0.2644 0.0226 0.093 Uiso 1 1 calc R U .
C64 C 0.3882(3) 0.2534(3) 0.0745(3) 0.057(2) Uani 1 1 d . . .
C66 C 0.4057(3) 0.2840(3) 0.1013(4) 0.069(3) Uani 1 1 d . . .
H66A H 0.4246 0.2981 0.0865 0.104 Uiso 1 1 calc R U .
H66B H 0.3869 0.3024 0.1102 0.104 Uiso 1 1 calc R U .
H66C H 0.4167 0.2712 0.1243 0.104 Uiso 1 1 calc R U .
C67 C 0.3483(2) 0.1996(2) 0.0669(2) 0.0435(18) Uani 1 1 d . . .
C68 C 0.3235(2) 0.1716(2) 0.0859(3) 0.0402(16) Uani 1 1 d . . .
C69 C 0.7500 0.2500 0.1864(3) 0.027(2) Uani 1 2 d S T P
C70 C 0.7500 0.2500 0.2342(3) 0.040(3) Uani 1 2 d S T P
C71 C 0.6054(3) 0.1766(3) 0.1717(4) 0.072(3) Uani 1 1 d . . .
H71A H 0.5891 0.1593 0.1569 0.108 Uiso 1 1 calc R U .
H71B H 0.6278 0.1625 0.1788 0.108 Uiso 1 1 calc R U .
H71C H 0.5931 0.1854 0.1959 0.108 Uiso 1 1 calc R U .
C72 C 0.6151(3) 0.2115(2) 0.1465(3) 0.057(2) Uani 1 1 d . . .
C73 C 0.5996(3) 0.2149(4) 0.1070(4) 0.078(3) Uani 1 1 d . . .
H73 H 0.5842 0.1948 0.0972 0.094 Uiso 1 1 calc R U .
C74 C 0.6069(3) 0.2466(4) 0.0837(4) 0.076(3) Uani 1 1 d . . .
H74 H 0.5974 0.2479 0.0576 0.091 Uiso 1 1 calc R U .
C75 C 0.6286(3) 0.2772(3) 0.0984(3) 0.063(3) Uani 1 1 d . . .
C76 C 0.6351(4) 0.3132(4) 0.0769(3) 0.081(4) Uani 1 1 d . . .
H76 H 0.6268 0.3154 0.0504 0.097 Uiso 1 1 calc R U .
C77 C 0.6532(4) 0.3446(5) 0.0944(5) 0.094(5) Uani 1 1 d . . .
H77 H 0.6568 0.3679 0.0797 0.112 Uiso 1 1 calc R U .
C78 C 0.6672(3) 0.3418(3) 0.1361(4) 0.066(3) Uani 1 1 d . . .
C79 C 0.6839(3) 0.3735(3) 0.1582(5) 0.076(3) Uani 1 1 d . . .
H79 H 0.6899 0.3971 0.1451 0.092 Uiso 1 1 calc R U .
C80 C 0.6908(3) 0.3694(3) 0.1961(5) 0.075(3) Uani 1 1 d . . .
H80 H 0.6995 0.3912 0.2106 0.090 Uiso 1 1 calc R U .
C81 C 0.6856(3) 0.3334(2) 0.2160(3) 0.058(3) Uani 1 1 d . . .
C82 C 0.6935(4) 0.3303(3) 0.2606(4) 0.083(4) Uani 1 1 d . . .
H82A H 0.7029 0.3553 0.2703 0.124 Uiso 1 1 calc R U .
H82B H 0.6709 0.3237 0.2747 0.124 Uiso 1 1 calc R U .
H82C H 0.7118 0.3099 0.2652 0.124 Uiso 1 1 calc R U .
C83 C 0.6619(2) 0.3063(2) 0.1575(3) 0.047(2) Uani 1 1 d . . .
C84 C 0.6426(2) 0.2735(3) 0.1378(3) 0.0492(19) Uani 1 1 d . . .
C85 C 0.5954(3) 0.2894(3) 0.2439(4) 0.083(4) Uani 1 1 d . . .
H85A H 0.5764 0.3042 0.2577 0.125 Uiso 1 1 calc R U .
H85B H 0.6156 0.3069 0.2369 0.125 Uiso 1 1 calc R U .
H85C H 0.5852 0.2779 0.2198 0.125 Uiso 1 1 calc R U .
C86 C 0.6099(3) 0.2562(3) 0.2716(3) 0.061(3) Uani 1 1 d . . .
C87 C 0.5952(4) 0.2512(4) 0.3111(5) 0.090(4) Uani 1 1 d . . .
H87 H 0.5775 0.2689 0.3211 0.108 Uiso 1 1 calc R U .
C88 C 0.6066(4) 0.2217(5) 0.3329(4) 0.095(4) Uani 1 1 d . . .
H88 H 0.5967 0.2185 0.3587 0.113 Uiso 1 1 calc R U .
C89 C 0.6341(4) 0.1936(4) 0.3187(3) 0.079(3) Uani 1 1 d . . .
C90 C 0.6448(5) 0.1595(5) 0.3396(4) 0.105(5) Uani 1 1 d . . .
H90 H 0.6360 0.1553 0.3656 0.126 Uiso 1 1 calc R U .
C91 C 0.6677(4) 0.1324(4) 0.3227(4) 0.093(4) Uani 1 1 d . . .
H91 H 0.6748 0.1099 0.3372 0.111 Uiso 1 1 calc R U .
C92 C 0.6805(3) 0.1383(3) 0.2838(4) 0.071(3) Uani 1 1 d . . .
C93 C 0.7010(4) 0.1095(4) 0.2632(6) 0.098(5) Uani 1 1 d . . .
H93 H 0.7088 0.0868 0.2769 0.118 Uiso 1 1 calc R U .
C94 C 0.7099(4) 0.1140(3) 0.2235(6) 0.095(5) Uani 1 1 d . . .
H94 H 0.7218 0.0937 0.2095 0.113 Uiso 1 1 calc R U .
C95 C 0.7007(3) 0.1503(2) 0.2037(4) 0.061(2) Uani 1 1 d . . .
C96 C 0.7096(3) 0.1558(3) 0.1602(3) 0.078(3) Uani 1 1 d . . .
H96A H 0.7232 0.1330 0.1505 0.116 Uiso 1 1 calc R U .
H96B H 0.6869 0.1586 0.1450 0.116 Uiso 1 1 calc R U .
H96C H 0.7246 0.1792 0.1568 0.116 Uiso 1 1 calc R U .
C97 C 0.6715(3) 0.1725(3) 0.2620(3) 0.052(2) Uani 1 1 d . . .
C98 C 0.6472(2) 0.2009(3) 0.2802(3) 0.049(2) Uani 1 1 d . . .
N1 N -0.05506(17) 0.0803(2) 0.1943(2) 0.0481(17) Uani 1 1 d . . .
N2 N 0.00332(18) 0.12252(19) 0.2233(2) 0.0441(15) Uani 1 1 d . . .
N3 N 0.00119(18) 0.1213(2) 0.1273(2) 0.0460(16) Uani 1 1 d . . .
N4 N 0.0582(2) 0.07885(19) 0.1579(2) 0.0470(16) Uani 1 1 d . . .
N5 N 0.36316(18) 0.23633(18) 0.1869(2) 0.0403(14) Uani 1 1 d . . .
N6 N 0.33021(19) 0.29969(19) 0.1529(3) 0.0512(19) Uani 1 1 d . . .
N7 N 0.31435(16) 0.17808(17) 0.12521(18) 0.0340(13) Uani 1 1 d . . .
N8 N 0.36097(18) 0.23048(19) 0.0896(2) 0.0426(15) Uani 1 1 d . . .
N9 N 0.6373(2) 0.23963(18) 0.1607(2) 0.0446(16) Uani 1 1 d . . .
N10 N 0.67237(18) 0.30195(18) 0.1965(2) 0.0417(15) Uani 1 1 d . . .
N11 N 0.6365(2) 0.2329(2) 0.2570(2) 0.0460(16) Uani 1 1 d . . .
N12 N 0.6817(2) 0.17882(19) 0.2230(2) 0.0474(17) Uani 1 1 d . . .
O1 O 0.19316(18) 0.04045(17) 0.2264(2) 0.0604(16) Uani 1 1 d . . .
O2 O 0.22707(18) 0.03933(16) 0.1498(2) 0.0574(16) Uani 1 1 d . . .
O3 O 0.2125(3) 0.0372(2) 0.0851(2) 0.081(2) Uani 1 1 d . . .
O4 O 0.1811(2) -0.03850(18) 0.1028(2) 0.0659(18) Uani 1 1 d . . .
O5 O 0.19750(16) -0.02612(15) 0.16587(17) 0.0478(13) Uani 1 1 d . . .
O6 O 0.20940(16) -0.04208(15) 0.23756(17) 0.0471(13) Uani 1 1 d . . .
O7 O 0.20703(18) -0.07716(16) 0.29401(18) 0.0543(14) Uani 1 1 d . . .
O8 O 0.25654(19) 0.00644(16) 0.2640(2) 0.0549(15) Uani 1 1 d . . .
O9 O 0.2610(3) -0.0233(3) 0.3236(2) 0.093(3) Uani 1 1 d . . .
O10 O 0.27038(17) 0.05243(15) 0.2074(2) 0.0560(14) Uani 1 1 d . . .
O11 O 0.3294(2) 0.0654(3) 0.1957(3) 0.100(3) Uani 1 1 d . . .
O12 O 0.27670(19) -0.0209(2) 0.1832(2) 0.0633(16) Uani 1 1 d . . .
O13 O 0.3369(2) -0.0119(3) 0.1668(3) 0.087(3) Uani 1 1 d . . .
O14 O 0.00353(17) 0.03335(16) 0.21602(17) 0.0494(14) Uani 1 1 d . . .
O15 O -0.00103(17) 0.03316(16) 0.13568(18) 0.0512(14) Uani 1 1 d . . .
O16 O 0.28110(15) 0.24678(16) 0.09743(16) 0.0412(12) Uani 1 1 d . . .
O17 O 0.28084(14) 0.24387(14) 0.17855(16) 0.0365(11) Uani 1 1 d . . .
O18 O 0.71954(17) 0.24377(16) 0.16968(17) 0.0446(13) Uani 1 1 d . . .
O19 O 0.71926(16) 0.24561(16) 0.25009(16) 0.0406(12) Uani 1 1 d . . .
O100 O 0.2378(4) 0.2153(4) 0.2724(4) 0.082(6) Uiso 0.60(3) 1 d . . P
O101 O 0.2161(7) 0.2590(7) 0.2828(8) 0.234(9) Uiso 1 1 d . . .
O102 O 0.7165(5) 0.2389(5) 0.0677(6) 0.123(9) Uiso 0.67(4) 1 d . . P
O103 O 0.7393(6) 0.2871(6) 0.0730(6) 0.118(10) Uiso 0.57(4) 1 d . . P
O105 O 0.6371(4) 0.0842(4) 0.1429(5) 0.151(5) Uiso 1 1 d . . .
O108 O 0.4143(11) 0.0510(12) 0.1951(13) 0.370(18) Uiso 1 1 d . . .
O110 O 0.4474(16) 0.0805(17) 0.2291(16) 0.47(3) Uiso 1 1 d . . .
O111 O 0.7285(12) 0.2583(15) 0.3571(15) 0.43(3) Uiso 1 1 d . . .
O112 O 0.4366(12) 0.1169(13) 0.2473(13) 0.12(2) Uiso 0.27(4) 1 d . . P
Ni1 Ni 0.00171(3) 0.08098(2) 0.17568(3) 0.0421(2) Uani 1 1 d . . .
Ni2 Ni 0.32515(2) 0.23872(2) 0.13851(3) 0.0342(2) Uani 1 1 d . . .
Ni3 Ni 0.67450(3) 0.23977(2) 0.20945(3) 0.0363(2) Uani 1 1 d . . .
Nb1 Nb 0.22720(2) 0.00969(2) 0.20760(2) 0.03800(18) 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'
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'
Nb Nb -2.0727 0.6215 '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
O3 C1 O2 127.0(8) . .
O3 C1 C2 121.3(8) . .
O2 C1 C2 111.6(7) . .
O4 C2 O5 125.2(7) . .
O4 C2 C1 122.8(7) . .
O5 C2 C1 112.0(6) . .
O7 C3 O6 127.3(8) . .
O7 C3 C4 120.3(8) . .
O6 C3 C4 112.4(7) . .
O9 C4 O8 126.0(8) . .
O9 C4 C3 122.9(8) . .
O8 C4 C3 111.2(7) . .
O11 C5 O10 125.0(11) . .
O11 C5 C6 121.6(10) . .
O10 C5 C6 113.3(8) . .
O13 C6 O12 125.5(11) . .
O13 C6 C5 118.5(9) . .
O12 C6 C5 115.7(9) . .
O14 C7 O14 127.5(10) . 2
O14 C7 C8 116.3(5) . .
O14 C7 C8 116.3(5) 2 .
O15 C8 O15 127.5(12) . 2
O15 C8 C7 116.3(6) . .
O15 C8 C7 116.2(6) 2 .
N1 C10 C11 118.3(10) . .
N1 C10 C9 121.0(9) . .
C11 C10 C9 120.6(9) . .
C12 C11 C10 120.7(10) . .
C11 C12 C13 120.6(10) . .
C12 C13 C22 119.4(11) . .
C12 C13 C14 124.0(11) . .
C22 C13 C14 116.6(11) . .
C15 C14 C13 122.6(11) . .
C14 C15 C16 120.1(12) . .
C17 C16 C15 124.3(11) . .
C17 C16 C21 115.7(9) . .
C15 C16 C21 120.0(11) . .
C18 C17 C16 122.8(10) . .
C17 C18 C19 120.4(9) . .
N2 C19 C18 118.6(9) . .
N2 C19 C20 120.1(9) . .
C18 C19 C20 121.3(9) . .
N2 C21 C22 119.3(8) . .
N2 C21 C16 121.1(8) . .
C22 C21 C16 119.6(9) . .
N1 C22 C13 121.0(9) . .
N1 C22 C21 117.4(7) . .
C13 C22 C21 121.0(10) . .
N3 C24 C25 122.1(9) . .
N3 C24 C23 118.6(8) . .
C25 C24 C23 119.2(9) . .
C24 C25 C26 120.0(9) . .
C25 C26 C27 119.1(9) . .
C37 C27 C26 116.5(9) . .
C37 C27 C28 120.5(9) . .
C26 C27 C28 123.0(10) . .
C29 C28 C27 121.7(10) . .
C28 C29 C30 121.3(10) . .
C31 C30 C36 117.2(10) . .
C31 C30 C29 124.4(10) . .
C36 C30 C29 118.3(10) . .
C32 C31 C30 120.3(10) . .
C31 C32 C33 121.0(10) . .
N4 C33 C32 120.8(11) . .
N4 C33 C35 118.2(10) . .
C32 C33 C35 121.0(9) . .
C30 C36 N4 123.3(9) . .
C30 C36 C37 120.3(8) . .
N4 C36 C37 116.4(7) . .
N3 C37 C27 124.8(8) . .
N3 C37 C36 117.3(8) . .
C27 C37 C36 117.8(8) . .
O16 C38 O16 123.2(10) 14 .
O16 C38 C39 118.4(5) 14 .
O16 C38 C39 118.4(5) . .
O17 C39 O17 127.1(10) . 14
O17 C39 C38 116.4(5) . .
O17 C39 C38 116.4(5) 14 .
N5 C41 C42 123.7(9) . .
N5 C41 C40 117.3(9) . .
C42 C41 C40 118.9(9) . .
C43 C42 C41 117.8(11) . .
C42 C43 C44 122.5(11) . .
C43 C44 C45 127.3(13) . .
C43 C44 C53 116.1(10) . .
C45 C44 C53 116.5(13) . .
C46 C45 C44 124.0(14) . .
C45 C46 C47 119.1(11) . .
C46 C47 C48 123.2(13) . .
C46 C47 C52 123.2(12) . .
C48 C47 C52 113.5(14) . .
C47 C48 C49 121.2(12) . .
C50 C49 C48 118.9(12) . .
N6 C50 C49 121.3(14) . .
N6 C50 C51 118.7(10) . .
C49 C50 C51 119.9(11) . .
N6 C52 C47 127.0(10) . .
N6 C52 C53 116.9(7) . .
C47 C52 C53 116.1(10) . .
N5 C53 C44 122.3(9) . .
N5 C53 C52 116.8(8) . .
C44 C53 C52 120.5(8) . .
N7 C55 C56 120.1(8) . .
N7 C55 C54 120.4(7) . .
C56 C55 C54 119.5(8) . .
C57 C56 C55 121.5(8) . .
C56 C57 C58 119.0(9) . .
C57 C58 C68 117.1(9) . .
C57 C58 C59 123.2(9) . .
C68 C58 C59 119.6(9) . .
C60 C59 C58 119.0(10) . .
C59 C60 C61 123.9(10) . .
C62 C61 C60 125.6(11) . .
C62 C61 C67 115.7(10) . .
C60 C61 C67 118.7(10) . .
C63 C62 C61 121.7(10) . .
C62 C63 C64 121.4(10) . .
N8 C64 C63 119.5(10) . .
N8 C64 C66 118.6(9) . .
C63 C64 C66 121.9(9) . .
N8 C67 C61 122.8(8) . .
N8 C67 C68 117.9(7) . .
C61 C67 C68 119.2(8) . .
N7 C68 C58 123.2(7) . .
N7 C68 C67 117.4(7) . .
C58 C68 C67 119.5(8) . .
O18 C69 O18 127.0(9) . 14_655
O18 C69 C70 116.5(5) . .
O18 C69 C70 116.5(5) 14_655 .
O19 C70 O19 129.4(11) . 14_655
O19 C70 C69 115.3(5) . .
O19 C70 C69 115.3(5) 14_655 .
N9 C72 C73 120.1(10) . .
N9 C72 C71 120.5(9) . .
C73 C72 C71 119.4(9) . .
C74 C73 C72 121.0(10) . .
C73 C74 C75 120.1(10) . .
C74 C75 C84 117.7(10) . .
C74 C75 C76 123.4(11) . .
C84 C75 C76 118.8(11) . .
C77 C76 C75 121.5(11) . .
C76 C77 C78 120.7(10) . .
C83 C78 C79 115.7(11) . .
C83 C78 C77 118.8(11) . .
C79 C78 C77 125.4(11) . .
C80 C79 C78 120.2(10) . .
C79 C80 C81 121.9(10) . .
N10 C81 C80 120.7(11) . .
N10 C81 C82 119.3(8) . .
C80 C81 C82 120.0(9) . .
N10 C83 C78 122.6(9) . .
N10 C83 C84 118.4(7) . .
C78 C83 C84 118.9(9) . .
N9 C84 C75 122.2(8) . .
N9 C84 C83 116.5(8) . .
C75 C84 C83 121.2(8) . .
N11 C86 C87 122.2(11) . .
N11 C86 C85 117.2(9) . .
C87 C86 C85 120.6(10) . .
C88 C87 C86 119.2(12) . .
C87 C88 C89 122.3(12) . .
C98 C89 C90 120.7(13) . .
C98 C89 C88 114.7(11) . .
C90 C89 C88 124.3(12) . .
C91 C90 C89 121.3(11) . .
C90 C91 C92 119.5(10) . .
C91 C92 C93 122.1(11) . .
C91 C92 C97 121.4(12) . .
C93 C92 C97 116.3(11) . .
C94 C93 C92 121.2(10) . .
C93 C94 C95 119.2(12) . .
N12 C95 C94 120.8(12) . .
N12 C95 C96 118.9(8) . .
C94 C95 C96 120.2(10) . .
N12 C97 C92 123.8(10) . .
N12 C97 C98 117.4(8) . .
C92 C97 C98 118.5(9) . .
N11 C98 C89 124.1(9) . .
N11 C98 C97 117.2(7) . .
C89 C98 C97 118.6(9) . .
C10 N1 C22 119.7(8) . .
C10 N1 Ni1 130.2(7) . .
C22 N1 Ni1 108.7(5) . .
C19 N2 C21 120.9(8) . .
C19 N2 Ni1 129.8(6) . .
C21 N2 Ni1 108.9(5) . .
C37 N3 C24 117.3(7) . .
C37 N3 Ni1 111.3(5) . .
C24 N3 Ni1 130.5(6) . .
C33 N4 C36 117.1(9) . .
C33 N4 Ni1 132.1(7) . .
C36 N4 Ni1 109.8(5) . .
C41 N5 C53 117.3(8) . .
C41 N5 Ni2 132.1(6) . .
C53 N5 Ni2 109.5(5) . .
C50 N6 C52 117.7(9) . .
C50 N6 Ni2 131.6(8) . .
C52 N6 Ni2 108.0(5) . .
C55 N7 C68 118.9(7) . .
C55 N7 Ni2 131.6(5) . .
C68 N7 Ni2 108.0(4) . .
C64 N8 C67 118.5(8) . .
C64 N8 Ni2 131.5(6) . .
C67 N8 Ni2 108.9(5) . .
C72 N9 C84 118.6(8) . .
C72 N9 Ni3 131.2(6) . .
C84 N9 Ni3 109.5(5) . .
C81 N10 C83 118.5(7) . .
C81 N10 Ni3 132.1(6) . .
C83 N10 Ni3 107.9(5) . .
C86 N11 C98 117.4(8) . .
C86 N11 Ni3 132.5(7) . .
C98 N11 Ni3 109.0(5) . .
C95 N12 C97 118.5(8) . .
C95 N12 Ni3 131.1(7) . .
C97 N12 Ni3 108.7(6) . .
C1 O2 Nb1 121.9(5) . .
C2 O5 Nb1 122.4(5) . .
C3 O6 Nb1 122.9(5) . .
C4 O8 Nb1 120.6(5) . .
C5 O10 Nb1 120.6(6) . .
C6 O12 Nb1 115.9(7) . .
C7 O14 Ni1 113.4(6) . .
C8 O15 Ni1 114.1(6) . .
C38 O16 Ni2 111.1(6) . .
C39 O17 Ni2 113.7(6) . .
C69 O18 Ni3 114.2(5) . .
C70 O19 Ni3 114.9(6) . .
O15 Ni1 O14 79.40(19) . .
O15 Ni1 N3 90.7(3) . .
O14 Ni1 N3 170.0(3) . .
O15 Ni1 N2 170.9(2) . .
O14 Ni1 N2 91.7(2) . .
N3 Ni1 N2 98.3(2) . .
O15 Ni1 N4 80.9(2) . .
O14 Ni1 N4 97.1(3) . .
N3 Ni1 N4 79.5(3) . .
N2 Ni1 N4 101.9(3) . .
O15 Ni1 N1 97.5(3) . .
O14 Ni1 N1 80.6(2) . .
N3 Ni1 N1 102.7(3) . .
N2 Ni1 N1 79.4(3) . .
N4 Ni1 N1 177.4(2) . .
O17 Ni2 N8 168.0(2) . .
O17 Ni2 O16 80.1(2) . .
N8 Ni2 O16 88.7(2) . .
O17 Ni2 N5 90.7(2) . .
N8 Ni2 N5 100.9(3) . .
O16 Ni2 N5 169.7(2) . .
O17 Ni2 N6 80.8(2) . .
N8 Ni2 N6 104.5(3) . .
O16 Ni2 N6 94.9(3) . .
N5 Ni2 N6 79.1(3) . .
O17 Ni2 N7 94.2(2) . .
N8 Ni2 N7 79.8(2) . .
O16 Ni2 N7 81.5(2) . .
N5 Ni2 N7 103.8(2) . .
N6 Ni2 N7 174.4(2) . .
O18 Ni3 N9 90.3(3) . .
O18 Ni3 N11 169.8(3) . .
N9 Ni3 N11 99.5(3) . .
O18 Ni3 O19 78.9(2) . .
N9 Ni3 O19 168.3(3) . .
N11 Ni3 O19 91.4(3) . .
O18 Ni3 N12 95.8(3) . .
N9 Ni3 N12 103.8(3) . .
N11 Ni3 N12 79.2(3) . .
O19 Ni3 N12 82.0(2) . .
O18 Ni3 N10 80.7(2) . .
N9 Ni3 N10 79.9(3) . .
N11 Ni3 N10 103.6(3) . .
O19 Ni3 N10 93.7(2) . .
N12 Ni3 N10 174.9(3) . .
O1 Nb1 O6 96.5(3) . .
O1 Nb1 O10 96.4(3) . .
O6 Nb1 O10 141.9(2) . .
O1 Nb1 O5 102.8(3) . .
O6 Nb1 O5 71.6(2) . .
O10 Nb1 O5 138.8(3) . .
O1 Nb1 O8 93.6(3) . .
O6 Nb1 O8 72.3(2) . .
O10 Nb1 O8 71.2(2) . .
O5 Nb1 O8 141.7(2) . .
O1 Nb1 O2 92.4(3) . .
O6 Nb1 O2 143.1(2) . .
O10 Nb1 O2 71.6(2) . .
O5 Nb1 O2 71.5(2) . .
O8 Nb1 O2 142.8(2) . .
O1 Nb1 O12 170.5(3) . .
O6 Nb1 O12 91.7(2) . .
O10 Nb1 O12 74.2(3) . .
O5 Nb1 O12 84.3(3) . .
O8 Nb1 O12 84.3(3) . .
O2 Nb1 O12 83.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.205(11) .
C1 O2 1.256(10) .
C1 C2 1.558(11) .
C2 O4 1.213(9) .
C2 O5 1.272(9) .
C3 O7 1.212(10) .
C3 O6 1.254(10) .
C3 C4 1.560(11) .
C4 O9 1.196(11) .
C4 O8 1.289(11) .
C5 O11 1.206(12) .
C5 O10 1.265(12) .
C5 C6 1.547(15) .
C6 O13 1.257(12) .
C6 O12 1.267(11) .
C7 O14 1.257(8) .
C7 O14 1.257(8) 2
C7 C8 1.551(14) .
C8 O15 1.243(8) .
C8 O15 1.243(8) 2
C9 C10 1.500(17) .
C10 N1 1.323(11) .
C10 C11 1.478(17) .
C11 C12 1.288(19) .
C12 C13 1.354(18) .
C13 C22 1.395(13) .
C13 C14 1.49(2) .
C14 C15 1.33(2) .
C15 C16 1.408(16) .
C16 C17 1.401(15) .
C16 C21 1.436(14) .
C17 C18 1.297(16) .
C18 C19 1.448(15) .
C19 N2 1.337(11) .
C19 C20 1.467(15) .
C21 N2 1.359(11) .
C21 C22 1.410(12) .
C22 N1 1.360(12) .
C23 C24 1.529(15) .
C24 N3 1.366(11) .
C24 C25 1.370(14) .
C25 C26 1.396(15) .
C26 C27 1.406(14) .
C27 C37 1.397(13) .
C27 C28 1.417(15) .
C28 C29 1.296(17) .
C29 C30 1.462(16) .
C30 C31 1.378(15) .
C30 C36 1.382(13) .
C31 C32 1.362(17) .
C32 C33 1.378(16) .
C33 N4 1.359(11) .
C33 C35 1.479(16) .
C36 N4 1.388(11) .
C36 C37 1.454(12) .
C37 N3 1.340(11) .
C38 O16 1.271(8) 14
C38 O16 1.271(8) .
C38 C39 1.520(15) .
C39 O17 1.254(7) .
C39 O17 1.254(7) 14
C40 C41 1.527(15) .
C41 N5 1.330(11) .
C41 C42 1.398(15) .
C42 C43 1.326(18) .
C43 C44 1.390(18) .
C44 C45 1.412(18) .
C44 C53 1.414(15) .
C45 C46 1.33(2) .
C46 C47 1.36(2) .
C47 C48 1.40(2) .
C47 C52 1.411(14) .
C48 C49 1.44(2) .
C49 C50 1.421(18) .
C50 N6 1.325(11) .
C50 C51 1.47(2) .
C52 N6 1.390(12) .
C52 C53 1.438(13) .
C53 N5 1.363(10) .
C54 C55 1.465(13) .
C55 N7 1.320(10) .
C55 C56 1.409(12) .
C56 C57 1.354(14) .
C57 C58 1.389(14) .
C58 C68 1.400(12) .
C58 C59 1.461(14) .
C59 C60 1.329(18) .
C60 C61 1.399(17) .
C61 C62 1.397(16) .
C61 C67 1.425(12) .
C62 C63 1.289(18) .
C63 C64 1.437(16) .
C64 N8 1.339(11) .
C64 C66 1.496(15) .
C67 N8 1.357(11) .
C67 C68 1.438(11) .
C68 N7 1.360(10) .
C69 O18 1.241(7) .
C69 O18 1.241(7) 14_655
C69 C70 1.581(14) .
C70 O19 1.228(7) .
C70 O19 1.228(7) 14_655
C71 C72 1.479(14) .
C72 N9 1.322(11) .
C72 C73 1.424(15) .
C73 C74 1.339(19) .
C74 C75 1.377(17) .
C75 C84 1.402(14) .
C75 C76 1.423(16) .
C76 C77 1.37(2) .
C77 C78 1.470(19) .
C78 C83 1.401(12) .
C78 C79 1.421(17) .
C79 C80 1.287(18) .
C80 C81 1.390(15) .
C81 N10 1.325(11) .
C81 C82 1.504(16) .
C83 N10 1.353(11) .
C83 C84 1.454(12) .
C84 N9 1.379(11) .
C85 C86 1.534(16) .
C86 N11 1.323(12) .
C86 C87 1.420(17) .
C87 C88 1.29(2) .
C88 C89 1.44(2) .
C89 C98 1.377(14) .
C89 C90 1.39(2) .
C90 C91 1.35(2) .
C91 C92 1.381(19) .
C92 C93 1.390(19) .
C92 C97 1.394(13) .
C93 C94 1.36(2) .
C94 C95 1.423(15) .
C95 N12 1.336(11) .
C95 C96 1.486(16) .
C97 N12 1.361(12) .
C97 C98 1.425(13) .
C98 N11 1.375(12) .
N1 Ni1 2.124(7) .
N2 Ni1 2.106(7) .
N3 Ni1 2.096(7) .
N4 Ni1 2.106(7) .
N5 Ni2 2.103(7) .
N6 Ni2 2.110(7) .
N7 Ni2 2.120(6) .
N8 Ni2 2.083(6) .
N9 Ni3 2.091(7) .
N10 Ni3 2.134(6) .
N11 Ni3 2.093(7) .
N12 Ni3 2.112(6) .
O1 Nb1 1.714(6) .
O2 Nb1 2.156(6) .
O5 Nb1 2.117(5) .
O6 Nb1 2.101(5) .
O8 Nb1 2.144(6) .
O10 Nb1 2.110(5) .
O12 Nb1 2.202(6) .
O14 Ni1 2.085(6) .
O15 Ni1 2.083(6) .
O16 Ni2 2.099(5) .
O17 Ni2 2.073(5) .
O18 Ni3 2.085(6) .
O19 Ni3 2.101(6) .
O100 O101 1.70(3) .
O102 O103 1.82(3) 14_655
O110 O112 1.41(6) .
O111 O111 1.63(8) 14_655
