#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332120
loop_
_publ_author_name
'Ovcharenko, Victor'
'Fursova, Elena'
'Romanenko, Galina'
'Eremenko, Igor'
'Tretyakov, Evgeny'
'Ikorskii, Vladimir'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of (6−9)-Nuclear
 Ni(II) Trimethylacetates and Their Heterospin Complexes with Nitroxides
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5350
_journal_paper_doi               10.1021/ic0522028
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C82 H160 N2 Ni6 O31'
_chemical_formula_weight         2022.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.476(4)
_cell_angle_beta                 90.556(5)
_cell_angle_gamma                114.503(4)
_cell_formula_units_Z            2
_cell_length_a                   14.183(3)
_cell_length_b                   16.520(3)
_cell_length_c                   26.826(5)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.38
_cell_volume                     5491.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1560
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24011
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2164
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         15787
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          6.026
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                8702
_reflns_number_total             15787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0522028sup1.cif
_cod_data_source_block           Ni6_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5492.0(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332120
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.41517(6) 0.28110(6) 0.66555(3) 0.0385(3) Uani 1 1 d .
Ni2 Ni 0.33501(6) 0.12415(6) 0.71771(3) 0.0387(3) Uani 1 1 d .
Ni3 Ni 0.36432(6) 0.25361(6) 0.81225(3) 0.0358(3) Uani 1 1 d .
Ni4 Ni 0.44254(6) 0.40790(6) 0.76095(3) 0.0369(3) Uani 1 1 d .
Ni5 Ni 0.42305(6) 0.07717(6) 0.81901(3) 0.0392(3) Uani 1 1 d .
Ni6 Ni 0.62821(7) 0.48069(6) 0.68244(4) 0.0417(3) Uani 1 1 d .
O1 O 0.3518(3) 0.2624(3) 0.73520(15) 0.0340(11) Uani 1 1 d .
O2 O 0.4388(3) 0.1733(3) 0.78287(15) 0.0332(11) Uani 1 1 d .
O3 O 0.5450(3) 0.3802(3) 0.71426(15) 0.0365(12) Uani 1 1 d .
O11 O 0.4139(4) -0.0199(4) 0.86013(19) 0.0570(15) Uani 1 1 d .
C11 C 0.3427(8) -0.0789(6) 0.8728(3) 0.061(2) Uani 1 1 d .
O12 O 0.2472(5) -0.0920(4) 0.8639(3) 0.090(2) Uani 1 1 d .
C12 C 0.3598(8) -0.1410(7) 0.9018(4) 0.078(3) Uani 1 1 d .
C13 C 0.4775(9) -0.1104(13) 0.9141(8) 0.139(5) Uani 1 1 d .
H13A H 0.5072 -0.1189 0.8823 0.22(9) Uiso 1 1 calc R
H13B H 0.4886 -0.1469 0.9343 0.27(9) Uiso 1 1 calc R
H13C H 0.5104 -0.0462 0.9335 0.25(10) Uiso 1 1 calc R
C14 C 0.3123(17) -0.2338(8) 0.8697(7) 0.190(8) Uani 1 1 d .
H14A H 0.3436 -0.2378 0.8381 0.07(3) Uiso 1 1 calc R
H14B H 0.2389 -0.2525 0.8616 0.24(10) Uiso 1 1 calc R
H14C H 0.3222 -0.2738 0.8875 0.17(5) Uiso 1 1 calc R
C15 C 0.3159(14) -0.1278(13) 0.9540(6) 0.158(6) Uani 1 1 d .
H15A H 0.2417 -0.1484 0.9477 0.16(6) Uiso 1 1 calc R
H15B H 0.3482 -0.0634 0.9730 0.5(2) Uiso 1 1 calc R
H15C H 0.3304 -0.1633 0.9738 0.14(4) Uiso 1 1 calc R
O21 O 0.2120(3) 0.0874(3) 0.66489(18) 0.0492(14) Uani 1 1 d .
C21 C 0.2010(6) 0.1290(5) 0.6342(3) 0.051(2) Uani 1 1 d .
O22 O 0.2702(4) 0.2013(3) 0.62721(18) 0.0513(14) Uani 1 1 d .
C22 C 0.0966(8) 0.0917(7) 0.6023(4) 0.082(3) Uani 1 1 d .
C23 C 0.0372(10) 0.1341(14) 0.6350(7) 0.191(8) Uani 1 1 d .
H23A H -0.0311 0.1128 0.6169 0.16(4) Uiso 1 1 calc R
H23B H 0.0731 0.2003 0.6425 0.10(4) Uiso 1 1 calc R
H23C H 0.0309 0.1169 0.6668 0.14(5) Uiso 1 1 calc R
C24 C 0.1028(9) 0.1176(9) 0.5534(5) 0.138(6) Uani 1 1 d .
H24A H 0.1381 0.0879 0.5307 0.16(6) Uiso 1 1 calc R
H24B H 0.1408 0.1836 0.5605 0.10(3) Uiso 1 1 calc R
H24C H 0.0335 0.0982 0.5370 0.11(3) Uiso 1 1 calc R
C25 C 0.0392(10) -0.0112(8) 0.5936(6) 0.152(7) Uani 1 1 d .
H25A H 0.0743 -0.0415 0.5712 0.15(6) Uiso 1 1 calc R
H25B H -0.0309 -0.0324 0.5777 0.26(8) Uiso 1 1 calc R
H25C H 0.0375 -0.0254 0.6262 0.09(3) Uiso 1 1 calc R
O31 O 0.7272(4) 0.5929(4) 0.6535(2) 0.0636(17) Uani 1 1 d .
C31 C 0.7166(8) 0.6420(7) 0.6335(4) 0.079(3) Uani 1 1 d .
O32 O 0.6188(5) 0.6348(5) 0.6228(3) 0.110(2) Uani 1 1 d .
H32A H 0.5762 0.5931 0.6331 2.0(12) Uiso 1 1 calc R
C32 C 0.8021(8) 0.7184(9) 0.6163(5) 0.102(4) Uani 1 1 d .
C33 C 0.7891(16) 0.8068(11) 0.6416(11) 0.204(9) Uani 1 1 d .
H33A H 0.8420 0.8584 0.6327 0.34(12) Uiso 1 1 calc R
H33B H 0.7959 0.8181 0.6787 0.28(13) Uiso 1 1 calc R
H33C H 0.7214 0.7993 0.6294 0.15(6) Uiso 1 1 calc R
C34 C 0.7897(12) 0.6956(15) 0.5585(6) 0.196(9) Uani 1 1 d .
H34A H 0.7997 0.6407 0.5443 0.41(17) Uiso 1 1 calc R
H34B H 0.8407 0.7462 0.5480 0.14(4) Uiso 1 1 calc R
H34C H 0.7209 0.6852 0.5460 0.37(13) Uiso 1 1 calc R
C35 C 0.9069(8) 0.7344(12) 0.6390(7) 0.159(6) Uani 1 1 d .
H35A H 0.9193 0.6810 0.6242 0.17(7) Uiso 1 1 calc R
H35B H 0.9091 0.7449 0.6759 0.18(7) Uiso 1 1 calc R
H35C H 0.9597 0.7876 0.6314 0.09(3) Uiso 1 1 calc R
O41 O 0.4620(4) 0.2850(3) 0.59623(17) 0.0518(14) Uani 1 1 d .
C41 C 0.5405(7) 0.3368(6) 0.5814(3) 0.048(2) Uani 1 1 d .
O42 O 0.6195(4) 0.4022(4) 0.6110(2) 0.0609(16) Uani 1 1 d .
C42 C 0.5416(8) 0.3238(6) 0.5229(3) 0.068(3) Uani 1 1 d .
C43 C 0.4655(12) 0.2276(9) 0.4925(4) 0.164(7) Uani 1 1 d .
H43A H 0.4677 0.2214 0.4561 0.13(4) Uiso 1 1 calc R
H43B H 0.3962 0.2171 0.5005 0.07(3) Uiso 1 1 calc R
H43C H 0.4840 0.1831 0.5017 0.27(10) Uiso 1 1 calc R
C44 C 0.6483(10) 0.3453(12) 0.5084(4) 0.138(5) Uani 1 1 d .
H44A H 0.6956 0.4065 0.5286 0.11(5) Uiso 1 1 calc R
H44B H 0.6476 0.3423 0.4722 0.10(3) Uiso 1 1 calc R
H44C H 0.6707 0.3011 0.5150 0.10(4) Uiso 1 1 calc R
C45 C 0.5083(12) 0.3951(10) 0.5120(4) 0.119(4) Uani 1 1 d .
H45A H 0.5598 0.4563 0.5296 0.8(4) Uiso 1 1 calc R
H45B H 0.4422 0.3860 0.5243 0.19(7) Uiso 1 1 calc R
H45C H 0.5017 0.3878 0.4753 0.08(3) Uiso 1 1 calc R
O51 O 0.6237(4) 0.3462(4) 0.7995(2) 0.0627(16) Uani 1 1 d .
C51 C 0.5870(7) 0.3877(5) 0.8329(3) 0.050(2) Uani 1 1 d .
O52 O 0.4940(3) 0.3808(3) 0.82503(16) 0.0391(12) Uani 1 1 d .
C52 C 0.6534(7) 0.4480(6) 0.8833(4) 0.066(3) Uani 1 1 d .
C53 C 0.7331(12) 0.5309(8) 0.8729(6) 0.159(6) Uani 1 1 d .
H53A H 0.7766 0.5136 0.8495 0.18(8) Uiso 1 1 calc R
H53B H 0.7751 0.5729 0.9049 0.13(4) Uiso 1 1 calc R
H53C H 0.6998 0.5605 0.8575 0.13(5) Uiso 1 1 calc R
C54 C 0.7010(10) 0.3985(8) 0.9062(5) 0.117(4) Uani 1 1 d .
H54A H 0.7444 0.3809 0.8828 0.14(6) Uiso 1 1 calc R
H54B H 0.6467 0.3440 0.9119 0.021(18) Uiso 1 1 calc R
H54C H 0.7426 0.4384 0.9386 0.16(5) Uiso 1 1 calc R
C55 C 0.5816(10) 0.4758(8) 0.9232(4) 0.124(5) Uani 1 1 d .
H55A H 0.5523 0.5103 0.9099 0.12(4) Uiso 1 1 calc R
H55B H 0.6231 0.5130 0.9561 0.08(3) Uiso 1 1 calc R
H55C H 0.5263 0.4206 0.9276 2.0(13) Uiso 1 1 calc R
O61 O 0.3616(4) 0.2423(3) 0.88535(17) 0.0459(13) Uani 1 1 d .
C61 C 0.4032(5) 0.2107(5) 0.9114(3) 0.0420(19) Uani 1 1 d .
O62 O 0.4503(3) 0.1630(3) 0.89200(18) 0.0497(14) Uani 1 1 d .
C62 C 0.3888(6) 0.2228(6) 0.9686(3) 0.054(2) Uani 1 1 d .
C63 C 0.4970(7) 0.2793(8) 1.0012(3) 0.092(3) Uani 1 1 d .
H63A H 0.5393 0.2463 0.9923 0.08(3) Uiso 1 1 calc R
H63B H 0.4892 0.2885 1.0374 0.11(3) Uiso 1 1 calc R
H63C H 0.5301 0.3383 0.9941 0.6(2) Uiso 1 1 calc R
C64 C 0.3402(10) 0.1316(7) 0.9788(4) 0.098(4) Uani 1 1 d .
H64A H 0.3832 0.0995 0.9691 0.12(5) Uiso 1 1 calc R
H64B H 0.2724 0.0959 0.9588 0.12(5) Uiso 1 1 calc R
H64C H 0.3333 0.1398 1.0150 0.13(4) Uiso 1 1 calc R
C65 C 0.3249(11) 0.2761(10) 0.9845(4) 0.103(4) Uani 1 1 d .
H65A H 0.2567 0.2424 0.9648 0.14(5) Uiso 1 1 calc R
H65B H 0.3588 0.3356 0.9780 0.14(5) Uiso 1 1 calc R
H65C H 0.3185 0.2843 1.0208 0.15(4) Uiso 1 1 calc R
C71 C 0.4076(6) 0.4605(5) 0.6645(3) 0.0394(19) Uani 1 1 d .
O71 O 0.5018(4) 0.5018(3) 0.65877(18) 0.0489(14) Uani 1 1 d .
O72 O 0.3725(3) 0.3944(3) 0.68537(18) 0.0416(12) Uani 1 1 d .
C72 C 0.3259(6) 0.4887(6) 0.6463(3) 0.058(2) Uani 1 1 d .
C73 C 0.2456(11) 0.4064(9) 0.6099(8) 0.199(9) Uani 1 1 d .
H73A H 0.2755 0.3876 0.5797 0.14(6) Uiso 1 1 calc R
H73B H 0.1901 0.4203 0.5998 0.10(3) Uiso 1 1 calc R
H73C H 0.2184 0.3572 0.6261 0.6(2) Uiso 1 1 calc R
C74 C 0.3745(9) 0.5695(9) 0.6237(6) 0.108(4) Uani 1 1 d .
H74A H 0.4056 0.5522 0.5937 0.30(11) Uiso 1 1 calc R
H74B H 0.4272 0.6210 0.6492 0.29(11) Uiso 1 1 calc R
H74C H 0.3217 0.5867 0.6139 0.08(3) Uiso 1 1 calc R
C75 C 0.2778(13) 0.5173(14) 0.6924(6) 0.139(5) Uani 1 1 d .
H75A H 0.2269 0.5364 0.6823 0.14(4) Uiso 1 1 calc R
H75B H 0.3310 0.5680 0.7181 0.22(9) Uiso 1 1 calc R
H75C H 0.2444 0.4661 0.7067 0.20(7) Uiso 1 1 calc R
O81 O 0.5169(4) 0.5470(3) 0.78409(18) 0.0494(14) Uani 1 1 d .
C81 C 0.6029(6) 0.6053(5) 0.7778(3) 0.047(2) Uani 1 1 d .
O82 O 0.6635(4) 0.5860(3) 0.74764(19) 0.0502(14) Uani 1 1 d .
C82 C 0.6343(6) 0.7065(5) 0.8058(3) 0.055(2) Uani 1 1 d .
C83 C 0.7489(10) 0.7624(7) 0.8103(7) 0.141(6) Uani 1 1 d .
H83A H 0.7703 0.7579 0.7763 0.43(16) Uiso 1 1 calc R
H83B H 0.7842 0.7394 0.8299 0.18(8) Uiso 1 1 calc R
H83C H 0.7661 0.8260 0.8278 0.17(5) Uiso 1 1 calc R
C84 C 0.5986(13) 0.7151(7) 0.8592(4) 0.110(4) Uani 1 1 d .
H84A H 0.6178 0.7791 0.8764 0.11(3) Uiso 1 1 calc R
H84B H 0.6314 0.6908 0.8791 0.19(7) Uiso 1 1 calc R
H84C H 0.5241 0.6808 0.8557 0.16(6) Uiso 1 1 calc R
C85 C 0.5767(14) 0.7388(8) 0.7737(5) 0.129(5) Uani 1 1 d .
H85A H 0.5992 0.7341 0.7399 0.15(5) Uiso 1 1 calc R
H85B H 0.5912 0.8021 0.7904 0.12(4) Uiso 1 1 calc R
H85C H 0.5030 0.7007 0.7703 0.29(11) Uiso 1 1 calc R
C91 C 0.2043(6) 0.0584(5) 0.8008(3) 0.044(2) Uani 1 1 d .
O91 O 0.2617(3) 0.0305(3) 0.81884(19) 0.0465(13) Uani 1 1 d .
O92 O 0.2326(3) 0.1197(3) 0.77687(17) 0.0395(12) Uani 1 1 d .
C92 C 0.0883(6) 0.0195(7) 0.8072(4) 0.065(3) Uani 1 1 d .
C93 C 0.0265(8) 0.0224(14) 0.7665(6) 0.220(9) Uani 1 1 d .
H93A H -0.0455 -0.0031 0.7720 0.17(5) Uiso 1 1 calc R
H93B H 0.0346 -0.0131 0.7339 0.03(2) Uiso 1 1 calc R
H93C H 0.0486 0.0855 0.7659 0.27(9) Uiso 1 1 calc R
C94 C 0.0766(12) 0.0770(14) 0.8550(8) 0.276(13) Uani 1 1 d .
H94A H 0.0042 0.0538 0.8601 0.26(7) Uiso 1 1 calc R
H94B H 0.1012 0.1395 0.8530 0.11(4) Uiso 1 1 calc R
H94C H 0.1166 0.0756 0.8836 0.28(11) Uiso 1 1 calc R
C95 C 0.0511(10) -0.0667(11) 0.8157(9) 0.261(12) Uani 1 1 d .
H95A H -0.0218 -0.0880 0.8195 0.18(5) Uiso 1 1 calc R
H95B H 0.0889 -0.0627 0.8468 0.20(7) Uiso 1 1 calc R
H95C H 0.0604 -0.1094 0.7868 0.08(3) Uiso 1 1 calc R
O101 O 0.2677(3) 0.3117(3) 0.83211(18) 0.0464(13) Uani 1 1 d .
C101 C 0.2722(6) 0.3843(5) 0.8248(3) 0.046(2) Uani 1 1 d .
O102 O 0.3266(3) 0.4272(3) 0.79538(18) 0.0459(13) Uani 1 1 d .
C102 C 0.2064(8) 0.4269(7) 0.8561(4) 0.067(3) Uani 1 1 d .
C103 C 0.1999(17) 0.5009(13) 0.8387(8) 0.176(7) Uani 1 1 d .
H10A H 0.1587 0.5255 0.8601 0.20(6) Uiso 1 1 calc R
H10B H 0.1678 0.4772 0.8033 0.32(13) Uiso 1 1 calc R
H10C H 0.2689 0.5491 0.8413 0.21(8) Uiso 1 1 calc R
C104 C 0.2565(18) 0.4651(17) 0.9091(7) 0.348(18) Uani 1 1 d .
H10D H 0.2172 0.4924 0.9302 0.26(7) Uiso 1 1 calc R
H10E H 0.3261 0.5116 0.9105 0.05(2) Uiso 1 1 calc R
H10F H 0.2594 0.4167 0.9218 0.47(18) Uiso 1 1 calc R
C105 C 0.1096(12) 0.3626(11) 0.8587(9) 0.325(17) Uani 1 1 d .
H10G H 0.0720 0.3927 0.8791 0.07(2) Uiso 1 1 calc R
H10H H 0.1159 0.3186 0.8745 0.11(4) Uiso 1 1 calc R
H10I H 0.0725 0.3311 0.8243 0.16(5) Uiso 1 1 calc R
O111 O 0.3992(4) -0.0273(3) 0.7566(2) 0.0568(15) Uani 1 1 d .
C111 C 0.3440(6) -0.0542(6) 0.7135(3) 0.052(2) Uani 1 1 d .
O112 O 0.3159(4) -0.0057(3) 0.6930(2) 0.0598(15) Uani 1 1 d .
C112 C 0.3018(9) -0.1584(6) 0.6851(4) 0.081(3) Uani 1 1 d .
C113 C 0.307(2) -0.1711(9) 0.6295(6) 0.216(9) Uani 1 1 d .
H11A H 0.2801 -0.2360 0.6120 0.16(4) Uiso 1 1 calc R
H11B H 0.3782 -0.1401 0.6237 0.32(13) Uiso 1 1 calc R
H11C H 0.2658 -0.1455 0.6162 0.18(7) Uiso 1 1 calc R
C114 C 0.3545(18) -0.2000(9) 0.7038(7) 0.313(16) Uani 1 1 d .
H11D H 0.3252 -0.2645 0.6852 0.20(5) Uiso 1 1 calc R
H11E H 0.3485 -0.1935 0.7400 0.15(5) Uiso 1 1 calc R
H11F H 0.4269 -0.1711 0.6992 0.06(3) Uiso 1 1 calc R
C115 C 0.1939(15) -0.1992(10) 0.6909(10) 0.310(15) Uani 1 1 d .
H11G H 0.1643 -0.2644 0.6737 0.15(4) Uiso 1 1 calc R
H11H H 0.1585 -0.1709 0.6759 0.23(8) Uiso 1 1 calc R
H11I H 0.1862 -0.1900 0.7272 0.16(6) Uiso 1 1 calc R
O121 O 0.7667(4) 0.4730(4) 0.7029(2) 0.0572(15) Uani 1 1 d .
C121 C 0.8444(8) 0.5314(7) 0.7285(4) 0.076(3) Uani 1 1 d .
O122 O 0.8525(4) 0.6120(5) 0.7586(3) 0.095(2) Uani 1 1 d .
C122 C 0.9448(9) 0.5200(10) 0.7318(7) 0.115(5) Uani 1 1 d .
C123 C 1.0319(12) 0.5954(14) 0.7656(10) 0.202(8) Uani 1 1 d .
H12A H 1.0896 0.5794 0.7663 0.11(4) Uiso 1 1 calc R
H12B H 1.0130 0.6082 0.8000 0.18(9) Uiso 1 1 calc R
H12C H 1.0516 0.6493 0.7534 0.35(17) Uiso 1 1 calc R
C124 C 0.9323(15) 0.4399(16) 0.7417(13) 0.54(4) Uani 1 1 d .
H12D H 0.9979 0.4359 0.7419 0.39(12) Uiso 1 1 calc R
H12E H 0.8819 0.3883 0.7153 0.07(2) Uiso 1 1 calc R
H12F H 0.9082 0.4388 0.7750 0.09(3) Uiso 1 1 calc R
C125 C 0.9733(16) 0.506(2) 0.6839(10) 0.40(3) Uani 1 1 d .
H12G H 1.0323 0.4921 0.6843 0.52(18) Uiso 1 1 calc R
H12H H 0.9917 0.5615 0.6729 0.11(4) Uiso 1 1 calc R
H12I H 0.9162 0.4557 0.6602 0.30(11) Uiso 1 1 calc R
O131 O 0.5823(4) 0.1078(3) 0.8242(2) 0.0524(14) Uani 1 1 d .
C131 C 0.6413(6) 0.1247(6) 0.8622(4) 0.061(2) Uani 1 1 d .
O132 O 0.6217(4) 0.1509(4) 0.9103(2) 0.0769(18) Uani 1 1 d .
C132 C 0.7423(7) 0.1155(10) 0.8581(5) 0.105(4) Uani 1 1 d .
C133 C 0.7652(15) 0.0761(19) 0.8933(10) 0.331(17) Uani 1 1 d .
H13D H 0.7720 0.1141 0.9279 0.40(14) Uiso 1 1 calc R
H13E H 0.8297 0.0714 0.8874 0.47(16) Uiso 1 1 calc R
H13F H 0.7100 0.0154 0.8891 0.07(3) Uiso 1 1 calc R
C134 C 0.7548(13) 0.0808(18) 0.8085(8) 0.41(2) Uani 1 1 d .
H13G H 0.8214 0.0785 0.8079 0.33(9) Uiso 1 1 calc R
H13H H 0.7519 0.1198 0.7880 0.50(19) Uiso 1 1 calc R
H13I H 0.7002 0.0194 0.7945 0.006(14) Uiso 1 1 calc R
C135 C 0.8281(14) 0.1948(12) 0.8664(10) 0.331(14) Uiso 1 1 d .
H13J H 0.8286 0.2369 0.8985 0.029(16) Uiso 1 1 calc R
H13K H 0.8288 0.2216 0.8384 0.000(12) Uiso 1 1 calc R
H13L H 0.8887 0.1830 0.8683 2.0(13) Uiso 1 1 calc R
O1A O 0.4518(3) 0.1739(3) 0.67180(17) 0.0436(13) Uani 1 1 d .
N1A N 0.4970(5) 0.1299(4) 0.6411(2) 0.0528(17) Uani 1 1 d .
C1A C 0.6057(7) 0.1468(6) 0.6522(4) 0.065(2) Uani 1 1 d D
N2A N 0.5189(8) 0.0336(6) 0.5780(3) 0.098(3) Uani 1 1 d .
O2A O 0.4956(10) -0.0350(8) 0.5377(4) 0.227(5) Uani 1 1 d .
C2A C 0.6495(14) 0.1842(17) 0.7042(7) 0.40(2) Uani 1 1 d D
H2AA H 0.6161 0.1397 0.7230 2.0(14) Uiso 1 1 calc R
H2AB H 0.6398 0.2391 0.7188 0.11(3) Uiso 1 1 calc R
H2AC H 0.7228 0.1996 0.7065 0.15(4) Uiso 1 1 calc R
C3A C 0.6704(15) 0.2145(14) 0.6189(11) 0.59(4) Uani 1 1 d D
H3AA H 0.6760 0.2756 0.6345 0.034(18) Uiso 1 1 calc R
H3AB H 0.6351 0.1920 0.5842 0.28(9) Uiso 1 1 calc R
H3AC H 0.7391 0.2167 0.6181 0.6(2) Uiso 1 1 calc R
C4A C 0.6139(11) 0.0717(11) 0.6118(5) 0.191(9) Uani 1 1 d D
C5A C 0.6972(9) 0.0585(12) 0.5923(7) 0.168(7) Uani 1 1 d D
H5AA H 0.7608 0.1123 0.6079 0.07(3) Uiso 1 1 calc R
H5AB H 0.6899 0.0484 0.5554 0.14(5) Uiso 1 1 calc R
H5AC H 0.6990 0.0055 0.6001 0.42(17) Uiso 1 1 calc R
C6A C 0.6040(14) 0.0360(18) 0.6628(9) 0.92(7) Uani 1 1 d D
H6AA H 0.5516 -0.0268 0.6549 0.003(12) Uiso 1 1 calc R
H6AB H 0.5847 0.0746 0.6898 0.000(13) Uiso 1 1 calc R
H6A6 H 0.6699 0.0390 0.6744 0.27(7) Uiso 1 1 calc R
C7A C 0.4511(8) 0.0655(6) 0.5971(3) 0.069(3) Uani 1 1 d .
C8A C 0.3467(8) 0.0355(8) 0.5729(4) 0.088(3) Uani 1 1 d .
H8AA H 0.3332 -0.0121 0.5410 0.10(3) Uiso 1 1 calc R
H8AB H 0.3399 0.0870 0.5657 0.15(5) Uiso 1 1 calc R
H8AC H 0.2975 0.0115 0.5958 0.07(3) Uiso 1 1 calc R
C1B C 0.9827(15) 0.4484(12) 0.5041(8) 0.238(9) Uiso 1 1 d .
C2B C 0.9535(17) 0.3596(18) 0.5085(9) 0.270(10) Uiso 1 1 d .
C3B C 0.9240(15) 0.2719(15) 0.5161(8) 0.257(10) Uiso 1 1 d .
C1C C 0.022(3) 0.045(2) 1.0197(15) 0.42(2) Uiso 1 1 d .
C2C C 0.002(3) 0.120(3) 1.0153(15) 0.40(2) Uiso 1 1 d .
C3C C 0.035(2) 0.196(2) 1.0610(12) 0.332(14) Uiso 1 1 d .
C4C C 0.0152(18) 0.258(2) 1.0339(10) 0.303(12) Uiso 1 1 d .
C5C C -0.016(2) 0.355(3) 1.0268(12) 0.422(17) Uiso 1 1 d .
C6C C -0.0234(16) 0.4536(14) 1.0126(9) 0.273(10) Uiso 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'
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'
N N 0.0061 0.0033 '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
O41 Ni1 O22 86.4(2) . .
O41 Ni1 O3 101.89(19) . .
O22 Ni1 O3 166.16(18) . .
O41 Ni1 O1A 95.87(19) . .
O22 Ni1 O1A 97.19(19) . .
O3 Ni1 O1A 93.02(17) . .
O41 Ni1 O1 173.66(18) . .
O22 Ni1 O1 88.08(18) . .
O3 Ni1 O1 84.15(16) . .
O1A Ni1 O1 81.77(17) . .
O41 Ni1 O72 102.5(2) . .
O22 Ni1 O72 87.90(18) . .
O3 Ni1 O72 79.53(16) . .
O1A Ni1 O72 161.23(18) . .
O1 Ni1 O72 80.35(17) . .
O41 Ni1 Ni4 136.89(15) . .
O22 Ni1 Ni4 119.51(14) . .
O3 Ni1 Ni4 47.31(11) . .
O1A Ni1 Ni4 112.48(13) . .
O1 Ni1 Ni4 49.10(11) . .
O72 Ni1 Ni4 50.27(12) . .
O112 Ni2 O21 86.8(2) . .
O112 Ni2 O2 101.69(19) . .
O21 Ni2 O2 166.10(18) . .
O112 Ni2 O1A 94.8(2) . .
O21 Ni2 O1A 97.17(19) . .
O2 Ni2 O1A 93.06(17) . .
O112 Ni2 O1 173.4(2) . .
O21 Ni2 O1 88.15(18) . .
O2 Ni2 O1 84.05(16) . .
O1A Ni2 O1 81.60(17) . .
O112 Ni2 O92 103.1(2) . .
O21 Ni2 O92 88.25(18) . .
O2 Ni2 O92 79.19(16) . .
O1A Ni2 O92 161.54(17) . .
O1 Ni2 O92 80.95(17) . .
O112 Ni2 Ni3 137.46(16) . .
O21 Ni2 Ni3 119.70(14) . .
O2 Ni2 Ni3 47.07(11) . .
O1A Ni2 Ni3 112.17(12) . .
O1 Ni2 Ni3 49.05(11) . .
O92 Ni2 Ni3 50.69(11) . .
O101 Ni3 O61 84.2(2) . .
O101 Ni3 O2 168.89(18) . .
O61 Ni3 O2 99.57(18) . .
O101 Ni3 O52 93.17(19) . .
O61 Ni3 O52 99.11(18) . .
O2 Ni3 O52 96.54(17) . .
O101 Ni3 O1 91.58(18) . .
O61 Ni3 O1 174.55(18) . .
O2 Ni3 O1 84.01(16) . .
O52 Ni3 O1 84.48(16) . .
O101 Ni3 O92 90.83(18) . .
O61 Ni3 O92 96.26(19) . .
O2 Ni3 O92 78.40(16) . .
O52 Ni3 O92 164.43(17) . .
O1 Ni3 O92 80.37(17) . .
O101 Ni3 Ni2 123.29(14) . .
O61 Ni3 Ni2 131.20(14) . .
O2 Ni3 Ni2 46.91(11) . .
O52 Ni3 Ni2 116.40(12) . .
O1 Ni3 Ni2 49.16(11) . .
O92 Ni3 Ni2 49.78(12) . .
O102 Ni4 O81 83.99(19) . .
O102 Ni4 O3 170.36(18) . .
O81 Ni4 O3 99.58(18) . .
O102 Ni4 O52 92.38(19) . .
O81 Ni4 O52 98.71(19) . .
O3 Ni4 O52 95.90(17) . .
O102 Ni4 O1 92.00(18) . .
O81 Ni4 O1 174.93(19) . .
O3 Ni4 O1 83.90(15) . .
O52 Ni4 O1 84.52(17) . .
O102 Ni4 O72 91.86(18) . .
O81 Ni4 O72 97.21(19) . .
O3 Ni4 O72 78.85(16) . .
O52 Ni4 O72 163.87(17) . .
O1 Ni4 O72 79.77(17) . .
O102 Ni4 Ni1 124.29(14) . .
O81 Ni4 Ni1 131.51(14) . .
O3 Ni4 Ni1 47.09(11) . .
O52 Ni4 Ni1 116.14(12) . .
O1 Ni4 Ni1 49.01(11) . .
O72 Ni4 Ni1 49.56(12) . .
O111 Ni5 O2 98.15(19) . .
O111 Ni5 O62 166.3(2) . .
O2 Ni5 O62 95.38(18) . .
O111 Ni5 O131 88.3(2) . .
O2 Ni5 O131 93.72(18) . .
O62 Ni5 O131 88.47(19) . .
O111 Ni5 O91 89.93(19) . .
O2 Ni5 O91 94.96(18) . .
O62 Ni5 O91 91.29(19) . .
O131 Ni5 O91 171.3(2) . .
O111 Ni5 O11 83.9(2) . .
O2 Ni5 O11 176.88(19) . .
O62 Ni5 O11 82.5(2) . .
O131 Ni5 O11 83.9(2) . .
O91 Ni5 O11 87.4(2) . .
O3 Ni6 O42 98.64(19) . .
O3 Ni6 O82 95.99(18) . .
O42 Ni6 O82 165.2(2) . .
O3 Ni6 O71 95.53(19) . .
O42 Ni6 O71 90.5(2) . .
O82 Ni6 O71 90.30(19) . .
O3 Ni6 O121 91.43(19) . .
O42 Ni6 O121 89.0(2) . .
O82 Ni6 O121 88.5(2) . .
O71 Ni6 O121 173.0(2) . .
O3 Ni6 O31 175.4(2) . .
O42 Ni6 O31 84.3(2) . .
O82 Ni6 O31 80.9(2) . .
O71 Ni6 O31 88.0(2) . .
O121 Ni6 O31 85.0(2) . .
Ni1 O1 Ni3 151.9(2) . .
Ni1 O1 Ni4 81.88(15) . .
Ni3 O1 Ni4 90.46(15) . .
Ni1 O1 Ni2 92.45(15) . .
Ni3 O1 Ni2 81.79(15) . .
Ni4 O1 Ni2 152.2(2) . .
Ni5 O2 Ni2 113.31(18) . .
Ni5 O2 Ni3 114.31(19) . .
Ni2 O2 Ni3 86.01(15) . .
Ni6 O3 Ni1 111.8(2) . .
Ni6 O3 Ni4 114.6(2) . .
Ni1 O3 Ni4 85.60(15) . .
C11 O11 Ni5 133.6(6) . .
O11 C11 O12 122.1(9) . .
O11 C11 C12 122.1(9) . .
O12 C11 C12 115.8(8) . .
C14 C12 C11 108.5(10) . .
C14 C12 C13 109.6(14) . .
C11 C12 C13 109.3(9) . .
C14 C12 C15 113.4(13) . .
C11 C12 C15 108.5(9) . .
C13 C12 C15 107.3(12) . .
C21 O21 Ni2 129.2(5) . .
O21 C21 O22 125.6(7) . .
O21 C21 C22 118.8(8) . .
O22 C21 C22 115.6(8) . .
C21 O22 Ni1 129.1(5) . .
C24 C22 C23 108.1(12) . .
C24 C22 C21 113.6(9) . .
C23 C22 C21 105.0(9) . .
C24 C22 C25 111.9(10) . .
C23 C22 C25 107.1(13) . .
C21 C22 C25 110.6(9) . .
C31 O31 Ni6 136.6(7) . .
O31 C31 O32 119.5(10) . .
O31 C31 C32 126.7(11) . .
O32 C31 C32 113.9(10) . .
C34 C32 C35 113.0(14) . .
C34 C32 C31 109.9(10) . .
C35 C32 C31 110.2(10) . .
C34 C32 C33 112.2(17) . .
C35 C32 C33 106.0(14) . .
C31 C32 C33 105.3(11) . .
C41 O41 Ni1 133.8(5) . .
O41 C41 O42 124.9(7) . .
O41 C41 C42 117.9(7) . .
O42 C41 C42 117.2(8) . .
C41 O42 Ni6 129.4(5) . .
C44 C42 C43 111.0(11) . .
C44 C42 C41 111.4(8) . .
C43 C42 C41 111.2(8) . .
C44 C42 C45 108.3(10) . .
C43 C42 C45 110.1(12) . .
C41 C42 C45 104.6(7) . .
O51 C51 O52 121.8(7) . .
O51 C51 C52 118.9(8) . .
O52 C51 C52 119.3(8) . .
C51 O52 Ni4 122.4(5) . .
C51 O52 Ni3 120.9(5) . .
Ni4 O52 Ni3 92.66(17) . .
C53 C52 C54 111.6(10) . .
C53 C52 C51 107.1(8) . .
C54 C52 C51 111.1(8) . .
C53 C52 C55 110.2(11) . .
C54 C52 C55 108.0(10) . .
C51 C52 C55 108.8(7) . .
C61 O61 Ni3 134.8(5) . .
O61 C61 O62 122.9(7) . .
O61 C61 C62 118.9(7) . .
O62 C61 C62 117.9(7) . .
C61 O62 Ni5 128.3(5) . .
C64 C62 C65 111.0(10) . .
C64 C62 C61 109.9(7) . .
C65 C62 C61 111.0(7) . .
C64 C62 C63 108.9(9) . .
C65 C62 C63 107.5(9) . .
C61 C62 C63 108.5(7) . .
O71 C71 O72 124.3(7) . .
O71 C71 C72 120.6(7) . .
O72 C71 C72 115.1(7) . .
C71 O71 Ni6 128.1(5) . .
C71 O72 Ni1 122.0(4) . .
C71 O72 Ni4 121.0(4) . .
Ni1 O72 Ni4 80.17(16) . .
C73 C72 C75 108.7(13) . .
C73 C72 C74 113.3(12) . .
C75 C72 C74 108.2(10) . .
C73 C72 C71 107.2(8) . .
C75 C72 C71 107.6(8) . .
C74 C72 C71 111.7(7) . .
C81 O81 Ni4 134.3(5) . .
O81 C81 O82 124.3(7) . .
O81 C81 C82 117.8(7) . .
O82 C81 C82 117.8(7) . .
C81 O82 Ni6 129.0(5) . .
C83 C82 C85 110.7(12) . .
C83 C82 C84 110.1(10) . .
C85 C82 C84 108.9(10) . .
C83 C82 C81 111.4(7) . .
C85 C82 C81 105.7(7) . .
C84 C82 C81 109.9(8) . .
O91 C91 O92 125.7(7) . .
O91 C91 C92 120.3(8) . .
O92 C91 C92 114.0(7) . .
C91 O91 Ni5 127.8(5) . .
C91 O92 Ni2 123.1(4) . .
C91 O92 Ni3 119.4(4) . .
Ni2 O92 Ni3 79.54(15) . .
C95 C92 C93 112.8(14) . .
C95 C92 C94 103.1(13) . .
C93 C92 C94 107.2(13) . .
C95 C92 C91 112.8(9) . .
C93 C92 C91 112.5(8) . .
C94 C92 C91 107.7(9) . .
C101 O101 Ni3 127.6(5) . .
O101 C101 O102 126.7(7) . .
O101 C101 C102 116.6(7) . .
O102 C101 C102 116.7(8) . .
C101 O102 Ni4 127.3(5) . .
C105 C102 C104 104.5(14) . .
C105 C102 C103 110.8(14) . .
C104 C102 C103 108.1(15) . .
C105 C102 C101 112.8(9) . .
C104 C102 C101 106.7(9) . .
C103 C102 C101 113.4(8) . .
C111 O111 Ni5 131.1(5) . .
O112 C111 O111 126.3(7) . .
O112 C111 C112 117.6(8) . .
O111 C111 C112 116.0(8) . .
C111 O112 Ni2 132.3(5) . .
C114 C112 C115 111.5(16) . .
C114 C112 C113 110.0(15) . .
C115 C112 C113 106.2(16) . .
C114 C112 C111 112.6(10) . .
C115 C112 C111 106.6(10) . .
C113 C112 C111 109.8(9) . .
C121 O121 Ni6 129.2(6) . .
O121 C121 O122 124.0(9) . .
O121 C121 C122 122.7(10) . .
O122 C121 C122 113.3(10) . .
C125 C122 C124 100.3(19) . .
C125 C122 C123 108(2) . .
C124 C122 C123 109.3(18) . .
C125 C122 C121 108.0(14) . .
C124 C122 C121 113.7(14) . .
C123 C122 C121 116.5(12) . .
C131 O131 Ni5 128.4(6) . .
O131 C131 O132 123.2(8) . .
O131 C131 C132 122.0(9) . .
O132 C131 C132 114.8(9) . .
C135 C132 C134 94.9(15) . .
C135 C132 C133 101.9(15) . .
C134 C132 C133 114.6(16) . .
C135 C132 C131 115.4(14) . .
C134 C132 C131 112.8(11) . .
C133 C132 C131 115.0(12) . .
C132 C134 C135 42.0(9) . .
C132 C135 C134 43.0(9) . .
N1A O1A Ni2 129.2(4) . .
N1A O1A Ni1 130.6(4) . .
Ni2 O1A Ni1 94.48(18) . .
O1A N1A C7A 124.9(7) . .
O1A N1A C1A 123.3(6) . .
C7A N1A C1A 111.8(7) . .
C2A C1A N1A 116.7(9) . .
C2A C1A C4A 129.6(11) . .
N1A C1A C4A 102.7(8) . .
C2A C1A C3A 110.1(14) . .
N1A C1A C3A 105.6(10) . .
C4A C1A C3A 86.5(12) . .
C2A C1A C6A 83.1(12) . .
N1A C1A C6A 107.2(8) . .
C4A C1A C6A 54.8(8) . .
C3A C1A C6A 133.5(12) . .
O2A N2A C7A 123.5(11) . .
O2A N2A C4A 122.5(10) . .
C7A N2A C4A 113.1(8) . .
C5A C4A N2A 118.2(11) . .
C5A C4A C1A 133.1(13) . .
N2A C4A C1A 103.3(9) . .
C5A C4A C6A 102.9(15) . .
N2A C4A C6A 114.6(14) . .
C1A C4A C6A 76.5(12) . .
C4A C6A C1A 48.7(7) . .
N1A C7A N2A 108.0(9) . .
N1A C7A C8A 126.6(9) . .
N2A C7A C8A 125.4(9) . .
C2B C1B C1B 177(3) . 2_766
C1B C2B C3B 177(3) . .
C2C C1C C1C 123(5) . 2_557
C3C C2C C1C 115(4) . .
C2C C3C C4C 93(3) . .
C3C C4C C5C 157(3) . .
C6C C5C C4C 168(2) . .
C6C C6C C5C 152(3) 2_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O41 1.988(5) .
Ni1 O22 2.014(5) .
Ni1 O3 2.040(4) .
Ni1 O1A 2.084(5) .
Ni1 O1 2.118(4) .
Ni1 O72 2.146(5) .
Ni1 Ni4 2.7775(13) .
Ni2 O112 1.979(5) .
Ni2 O21 2.016(5) .
Ni2 O2 2.033(4) .
Ni2 O1A 2.086(5) .
Ni2 O1 2.122(4) .
Ni2 O92 2.156(5) .
Ni2 Ni3 2.7765(12) .
Ni3 O101 1.983(4) .
Ni3 O61 2.015(5) .
Ni3 O2 2.038(4) .
Ni3 O52 2.082(4) .
Ni3 O1 2.119(4) .
Ni3 O92 2.184(4) .
Ni4 O102 1.994(5) .
Ni4 O81 2.011(5) .
Ni4 O3 2.047(4) .
Ni4 O52 2.079(5) .
Ni4 O1 2.121(4) .
Ni4 O72 2.168(5) .
Ni5 O111 1.989(5) .
Ni5 O2 1.998(4) .
Ni5 O62 2.034(5) .
Ni5 O131 2.095(5) .
Ni5 O91 2.089(4) .
Ni5 O11 2.126(6) .
Ni6 O3 1.995(4) .
Ni6 O42 1.998(5) .
Ni6 O82 2.019(5) .
Ni6 O71 2.085(5) .
Ni6 O121 2.097(5) .
Ni6 O31 2.143(6) .
O11 C11 1.200(9) .
C11 O12 1.290(9) .
C11 C12 1.524(12) .
C12 C14 1.420(12) .
C12 C13 1.535(12) .
C12 C15 1.540(13) .
O21 C21 1.242(8) .
C21 O22 1.253(8) .
C21 C22 1.502(11) .
C22 C24 1.473(12) .
C22 C23 1.471(15) .
C22 C25 1.501(13) .
O31 C31 1.133(10) .
C31 O32 1.364(11) .
C31 C32 1.520(13) .
C32 C34 1.492(15) .
C32 C35 1.491(14) .
C32 C33 1.535(16) .
O41 C41 1.233(8) .
C41 O42 1.266(8) .
C41 C42 1.530(10) .
C42 C44 1.484(11) .
C42 C43 1.505(11) .
C42 C45 1.524(12) .
O51 C51 1.242(8) .
C51 O52 1.286(8) .
C51 C52 1.494(10) .
C52 C53 1.464(12) .
C52 C54 1.485(11) .
C52 C55 1.599(12) .
O61 C61 1.240(8) .
C61 O62 1.256(8) .
C61 C62 1.523(10) .
C62 C64 1.472(10) .
C62 C65 1.504(10) .
C62 C63 1.540(10) .
C71 O71 1.255(7) .
C71 O72 1.269(8) .
C71 C72 1.534(10) .
C72 C73 1.459(12) .
C72 C75 1.487(12) .
C72 C74 1.508(11) .
O81 C81 1.246(8) .
C81 O82 1.267(8) .
C81 C82 1.520(9) .
C82 C83 1.485(11) .
C82 C85 1.506(12) .
C82 C84 1.516(11) .
C91 O91 1.236(8) .
C91 O92 1.261(8) .
C91 C92 1.527(10) .
C92 C95 1.379(14) .
C92 C93 1.417(13) .
C92 C94 1.449(15) .
O101 C101 1.239(8) .
C101 O102 1.249(8) .
C101 C102 1.528(10) .
C102 C105 1.359(13) .
C102 C104 1.443(17) .
C102 C103 1.448(13) .
O111 C111 1.259(8) .
C111 O112 1.259(9) .
C111 C112 1.542(10) .
C112 C114 1.369(15) .
C112 C115 1.422(17) .
C112 C113 1.461(15) .
O121 C121 1.179(9) .
C121 O122 1.331(10) .
C121 C122 1.516(13) .
C122 C125 1.34(2) .
C122 C124 1.355(19) .
C122 C123 1.428(16) .
O131 C131 1.210(9) .
C131 O132 1.326(9) .
C131 C132 1.504(11) .
C132 C135 1.331(18) .
C132 C134 1.356(17) .
C132 C133 1.377(18) .
C134 C135 1.98(2) .
O1A N1A 1.310(6) .
N1A C7A 1.316(9) .
N1A C1A 1.462(9) .
C1A C2A 1.394(13) .
C1A C4A 1.476(12) .
C1A C3A 1.600(15) .
C1A C6A 1.91(2) .
N2A O2A 1.277(10) .
N2A C7A 1.327(10) .
N2A C4A 1.421(12) .
C4A C5A 1.373(11) .
C4A C6A 1.607(15) .
C7A C8A 1.439(11) .
C1B C2B 1.39(3) .
C1B C1B 1.64(4) 2_766
C2B C3B 1.40(3) .
C1C C2C 1.42(5) .
C1C C1C 1.46(6) 2_557
C2C C3C 1.42(4) .
C3C C4C 1.50(3) .
C4C C5C 1.88(3) .
C5C C6C 1.81(4) .
C6C C6C 1.71(4) 2_567
