#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332118.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_4332118
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            'C83 H156 N8 Ni7 O33'
_chemical_formula_weight         2205.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.979(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.594(8)
_cell_length_b                   16.176(5)
_cell_length_c                   29.832(9)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.58
_cell_measurement_theta_min      2.36
_cell_volume                     12070(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.2140
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52956
_diffrn_reflns_theta_full        23.94
_diffrn_reflns_theta_max         23.94
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4680
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00098(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         18286
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          5.412
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                8470
_reflns_number_total             18286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0522028sup1.cif
_cod_data_source_block           Ni6_1_b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        12071(6)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4332118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ni1 Ni 0.24599(4) 0.34449(6) 0.07883(3) 0.0373(3) Uani 1 1 d .
Ni2 Ni 0.36312(4) 0.27152(5) 0.05540(3) 0.0348(3) Uani 1 1 d .
Ni3 Ni 0.30682(4) 0.43266(5) 0.03265(3) 0.0381(3) Uani 1 1 d .
Ni4 Ni 0.28409(4) 0.22606(6) -0.05041(3) 0.0389(3) Uani 1 1 d .
Ni5 Ni 0.16612(4) 0.29449(6) -0.02587(3) 0.0404(3) Uani 1 1 d .
Ni6 Ni 0.24519(4) -0.00679(6) 0.07262(4) 0.0404(3) Uani 1 1 d .
Ni7 Ni 0.23683(4) 0.39089(6) -0.05917(3) 0.0407(3) Uani 1 1 d .
O1 O 0.22272(17) 0.2375(3) 0.03800(15) 0.0321(13) Uani 1 1 d .
O2 O 0.29766(18) 0.1897(3) 0.02066(15) 0.0333(13) Uani 1 1 d .
O3 O 0.31589(19) 0.3372(3) -0.01261(15) 0.0392(14) Uani 1 1 d .
O4 O 0.32129(18) 0.3409(3) 0.08334(15) 0.0344(12) Uani 1 1 d .
O5 O 0.22349(19) 0.3940(3) 0.00645(15) 0.0383(13) Uani 1 1 d .
O6 O 0.21073(18) 0.2727(3) -0.06380(15) 0.0360(13) Uani 1 1 d .
O1W O 0.1884(3) 0.5780(3) -0.0149(2) 0.082(2) Uani 1 1 d .
O1A O 0.2091(2) -0.0421(3) -0.00041(18) 0.0481(16) Uani 1 1 d .
N1A N 0.1647(3) -0.0796(4) -0.0196(2) 0.0427(18) Uani 1 1 d .
C1A C 0.1588(4) -0.1722(5) -0.0226(3) 0.062(3) Uani 1 1 d .
C2A C 0.1937(4) -0.2082(5) 0.0273(4) 0.083(4) Uani 1 1 d .
H2AA H 0.1808 -0.1908 0.0511 0.14(5) Uiso 1 1 calc R
H2AB H 0.2298 -0.1894 0.0375 0.16(5) Uiso 1 1 calc R
H2AC H 0.1928 -0.2675 0.0253 0.11(4) Uiso 1 1 calc R
N2A N 0.0788(3) -0.1011(4) -0.0622(2) 0.056(2) Uani 1 1 d .
O2A O 0.0290(3) -0.0866(4) -0.0892(2) 0.082(2) Uani 1 1 d .
C3A C 0.1787(4) -0.2034(6) -0.0605(4) 0.093(4) Uani 1 1 d .
H3AA H 0.2166 -0.1951 -0.0478 0.13(4) Uiso 1 1 calc R
H3AB H 0.1611 -0.1733 -0.0909 0.07(3) Uiso 1 1 calc R
H3AC H 0.1708 -0.2612 -0.0665 2.0(12) Uiso 1 1 calc R
N3A N 0.1228(2) 0.1824(4) -0.0514(2) 0.0480(19) Uani 1 1 d .
N4A N 0.0689(3) 0.1667(4) -0.0707(2) 0.058(2) Uani 1 1 d .
C41A C 0.0289(4) 0.2339(6) -0.0860(5) 0.106(5) Uani 1 1 d .
H41A H 0.0351 0.2681 -0.0574 0.36(11) Uiso 1 1 calc R
H41B H 0.0347 0.2683 -0.1100 0.24(8) Uiso 1 1 calc R
C42A C -0.0253(4) 0.2080(7) -0.1069(5) 0.117(5) Uani 1 1 d .
H42A H -0.0316 0.1751 -0.0827 2.0(13) Uiso 1 1 calc R
H42B H -0.0315 0.1729 -0.1352 0.07(3) Uiso 1 1 calc R
C43A C -0.0651(5) 0.2786(8) -0.1234(5) 0.134(6) Uani 1 1 d .
H43A H -0.0586 0.3136 -0.0950 2.0(10) Uiso 1 1 calc R
H43B H -0.0585 0.3115 -0.1474 0.12(4) Uiso 1 1 calc R
C44A C -0.1223(6) 0.2535(12) -0.1455(7) 0.218(10) Uani 1 1 d .
H44A H -0.1445 0.3019 -0.1532 0.19(6) Uiso 1 1 calc R
H44B H -0.1293 0.2198 -0.1224 2.0(13) Uiso 1 1 calc R
H44C H -0.1301 0.2225 -0.1752 0.22(8) Uiso 1 1 calc R
C4A C 0.0990(4) -0.1836(5) -0.0406(4) 0.075(3) Uani 1 1 d .
C5A C 0.0721(5) -0.2517(6) -0.0754(5) 0.114(5) Uani 1 1 d .
H5AA H 0.0810 -0.2488 -0.1032 0.07(3) Uiso 1 1 calc R
H5AB H 0.0341 -0.2467 -0.0866 0.14(4) Uiso 1 1 calc R
H5AC H 0.0837 -0.3038 -0.0589 0.13(4) Uiso 1 1 calc R
C6A C 0.0820(5) -0.1902(7) 0.0023(5) 0.118(4) Uani 1 1 d .
H6AA H 0.0439 -0.1969 -0.0109 0.20(6) Uiso 1 1 calc R
H6AB H 0.0922 -0.1408 0.0219 0.37(12) Uiso 1 1 calc R
H6AC H 0.0992 -0.2370 0.0225 0.12(4) Uiso 1 1 calc R
C7A C 0.1182(3) -0.0423(5) -0.0457(3) 0.042(2) Uani 1 1 d .
C8A C 0.1086(3) 0.0448(5) -0.0537(3) 0.044(2) Uani 1 1 d .
C9A C 0.1463(3) 0.1077(4) -0.0417(2) 0.035(2) Uani 1 1 d .
H9AA H 0.1830 0.0993 -0.0287 0.000(13) Uiso 1 1 calc R
C10A C 0.0599(4) 0.0838(5) -0.0724(3) 0.065(3) Uani 1 1 d .
H10A H 0.0267 0.0582 -0.0841 0.016(16) Uiso 1 1 calc R
O1B O 0.2813(2) 0.0377(3) 0.14345(17) 0.0452(15) Uani 1 1 d .
N1B N 0.3231(3) 0.0044(3) 0.1795(2) 0.0415(18) Uani 1 1 d .
C1B C 0.3170(4) -0.0609(5) 0.2124(3) 0.061(3) Uani 1 1 d .
O2B O 0.4533(3) 0.0013(4) 0.2613(2) 0.086(2) Uani 1 1 d .
N2B N 0.4044(3) -0.0131(4) 0.2353(2) 0.053(2) Uani 1 1 d .
C2B C 0.2815(4) -0.1292(5) 0.1818(4) 0.090(4) Uani 1 1 d .
H2BA H 0.2457 -0.1089 0.1645 0.05(2) Uiso 1 1 calc R
H2BB H 0.2818 -0.1740 0.2030 0.06(2) Uiso 1 1 calc R
H2BC H 0.2943 -0.1485 0.1584 0.08(3) Uiso 1 1 calc R
C3B C 0.2945(5) -0.0162(7) 0.2448(4) 0.116(4) Uani 1 1 d .
H3BA H 0.2578 -0.0018 0.2252 0.07(3) Uiso 1 1 calc R
H3BB H 0.3149 0.0332 0.2582 0.7(3) Uiso 1 1 calc R
H3BC H 0.2968 -0.0519 0.2714 0.13(4) Uiso 1 1 calc R
N3B N 0.3928(2) 0.1960(4) 0.1211(2) 0.0417(18) Uani 1 1 d .
N4B N 0.4437(2) 0.1698(4) 0.1494(2) 0.0452(19) Uani 1 1 d .
C41B C 0.4899(3) 0.2068(6) 0.1449(3) 0.062(3) Uani 1 1 d .
C42B C 0.5267(7) 0.1374(10) 0.1356(6) 0.060(5) Uani 0.50 1 d P
C43B C 0.5725(8) 0.1821(12) 0.1290(9) 0.155(8) Uani 0.50 1 d PD
C44B C 0.6080(7) 0.1199(12) 0.1182(7) 0.088(8) Uani 0.50 1 d PD
C42C C 0.5212(9) 0.2370(17) 0.1901(10) 0.123(9) Uani 0.50 1 d P
C43C C 0.5041(11) 0.2964(17) 0.2219(11) 0.170(13) Uani 0.50 1 d P
C44C C 0.5386(16) 0.3456(18) 0.2732(10) 0.224(18) Uani 0.50 1 d P
C4B C 0.3771(4) -0.0861(6) 0.2431(3) 0.070(3) Uani 1 1 d .
C5B C 0.3922(5) -0.1576(6) 0.2178(4) 0.110(5) Uani 1 1 d .
H5BA H 0.4290 -0.1721 0.2368 0.13(4) Uiso 1 1 calc R
H5BB H 0.3870 -0.1409 0.1852 0.47(16) Uiso 1 1 calc R
H5BC H 0.3699 -0.2045 0.2155 0.20(6) Uiso 1 1 calc R
C6B C 0.3936(5) -0.1020(8) 0.2962(4) 0.146(6) Uani 1 1 d .
H6BA H 0.4308 -0.1165 0.3114 0.06(3) Uiso 1 1 calc R
H6BB H 0.3728 -0.1468 0.3001 0.12(4) Uiso 1 1 calc R
H6BC H 0.3878 -0.0533 0.3117 0.44(15) Uiso 1 1 calc R
C7B C 0.3721(3) 0.0327(4) 0.1942(3) 0.040(2) Uani 1 1 d .
C8B C 0.3913(3) 0.0958(4) 0.1725(2) 0.032(2) Uani 1 1 d .
C9B C 0.3612(3) 0.1523(4) 0.1355(2) 0.035(2) Uani 1 1 d .
H9BA H 0.3243 0.1583 0.1229 0.008(15) Uiso 1 1 calc R
C10B C 0.4431(3) 0.1102(5) 0.1796(3) 0.051(3) Uani 1 1 d .
H10B H 0.4730 0.0825 0.2021 0.04(2) Uiso 1 1 calc R
O11 O 0.2908(2) 0.5280(3) 0.06697(18) 0.0560(16) Uani 1 1 d .
O12 O 0.2678(2) 0.4545(3) 0.11766(18) 0.0586(16) Uani 1 1 d .
C11 C 0.2827(4) 0.5186(5) 0.1046(3) 0.052(3) Uani 1 1 d .
C12 C 0.2961(4) 0.5933(5) 0.1406(3) 0.069(3) Uani 1 1 d .
C13 C 0.3338(8) 0.5649(8) 0.1914(4) 0.180(8) Uani 1 1 d .
H13A H 0.3422 0.6106 0.2140 0.19(6) Uiso 1 1 calc R
H13B H 0.3660 0.5442 0.1906 0.11(4) Uiso 1 1 calc R
H13C H 0.3171 0.5219 0.2021 0.42(15) Uiso 1 1 calc R
C14 C 0.3151(6) 0.6663(5) 0.1201(4) 0.126(5) Uani 1 1 d .
H14A H 0.3235 0.7118 0.1428 0.14(4) Uiso 1 1 calc R
H14B H 0.2874 0.6824 0.0888 0.14(4) Uiso 1 1 calc R
H14C H 0.3464 0.6507 0.1157 0.17(6) Uiso 1 1 calc R
C15 C 0.2473(5) 0.6114(9) 0.1488(6) 0.176(6) Uani 1 1 d .
H15A H 0.2544 0.6570 0.1713 0.21(6) Uiso 1 1 calc R
H15B H 0.2380 0.5636 0.1626 0.36(12) Uiso 1 1 calc R
H15C H 0.2182 0.6253 0.1179 0.025(18) Uiso 1 1 calc R
O21 O 0.1679(2) 0.4533(3) -0.09390(19) 0.0583(18) Uani 1 1 d .
O22 O 0.1132(2) 0.3585(3) -0.0864(2) 0.0585(18) Uani 1 1 d .
C21 C 0.1226(3) 0.4227(5) -0.1044(3) 0.053(3) Uani 1 1 d .
C22 C 0.0759(4) 0.4713(7) -0.1415(4) 0.095(4) Uani 1 1 d .
C23 C 0.0525(9) 0.4299(12) -0.1830(6) 0.51(2) Uani 1 1 d .
H23A H 0.0230 0.4615 -0.2060 0.28(8) Uiso 1 1 calc R
H23B H 0.0397 0.3781 -0.1767 0.05(2) Uiso 1 1 calc R
H23C H 0.0778 0.4201 -0.1968 0.23(7) Uiso 1 1 calc R
C24 C 0.0876(7) 0.5526(8) -0.1521(7) 0.280(13) Uani 1 1 d .
H24A H 0.0556 0.5777 -0.1760 0.20(6) Uiso 1 1 calc R
H24B H 0.1139 0.5500 -0.1652 0.14(5) Uiso 1 1 calc R
H24C H 0.1012 0.5849 -0.1224 0.21(7) Uiso 1 1 calc R
C25 C 0.0363(6) 0.4812(12) -0.1290(8) 0.512(18) Uani 1 1 d .
H25A H 0.0079 0.5105 -0.1548 0.38(12) Uiso 1 1 calc R
H25B H 0.0483 0.5122 -0.0988 0.000(14) Uiso 1 1 calc R
H25C H 0.0236 0.4281 -0.1243 0.34(11) Uiso 1 1 calc R
O31 O 0.2768(2) 0.2639(3) -0.11826(18) 0.0588(16) Uani 1 1 d .
O32 O 0.2437(2) 0.3905(3) -0.12279(17) 0.0630(18) Uani 1 1 d .
C31 C 0.2622(4) 0.3332(5) -0.1387(3) 0.056(3) Uani 1 1 d .
C32 C 0.2662(5) 0.3472(6) -0.1877(3) 0.093(4) Uani 1 1 d .
C33 C 0.2665(7) 0.2757(8) -0.2134(4) 0.215(7) Uani 1 1 d .
H33A H 0.2690 0.2902 -0.2435 0.13(4) Uiso 1 1 calc R
H33B H 0.2340 0.2454 -0.2210 0.10(4) Uiso 1 1 calc R
H33C H 0.2966 0.2421 -0.1935 0.20(6) Uiso 1 1 calc R
C34 C 0.2263(8) 0.4075(11) -0.2181(5) 0.278(9) Uani 1 1 d .
H34A H 0.2292 0.4152 -0.2488 0.15(4) Uiso 1 1 calc R
H34B H 0.2323 0.4592 -0.2009 0.27(9) Uiso 1 1 calc R
H34C H 0.1912 0.3876 -0.2247 0.29(9) Uiso 1 1 calc R
C35 C 0.3161(7) 0.3877(14) -0.1750(5) 0.322(11) Uani 1 1 d .
H35A H 0.3210 0.3982 -0.2044 0.35(11) Uiso 1 1 calc R
H35B H 0.3445 0.3532 -0.1531 0.46(18) Uiso 1 1 calc R
H35C H 0.3163 0.4391 -0.1588 0.10(3) Uiso 1 1 calc R
O41 O 0.4246(2) 0.3545(3) 0.08326(19) 0.0514(16) Uani 1 1 d .
O42 O 0.3809(2) 0.4743(3) 0.05872(19) 0.0539(17) Uani 1 1 d .
C41 C 0.4229(4) 0.4321(5) 0.0777(3) 0.055(2) Uani 1 1 d .
C42 C 0.4756(4) 0.4770(5) 0.0934(4) 0.075(3) Uani 1 1 d .
C43 C 0.5244(4) 0.4246(9) 0.1242(7) 0.192(9) Uani 1 1 d .
H43F H 0.5256 0.3770 0.1054 0.41(14) Uiso 1 1 calc R
H43G H 0.5220 0.4070 0.1539 0.48(17) Uiso 1 1 calc R
H43H H 0.5563 0.4568 0.1325 0.14(4) Uiso 1 1 calc R
C44 C 0.4763(6) 0.5502(9) 0.1227(8) 0.278(10) Uani 1 1 d .
H44D H 0.4464 0.5851 0.1039 0.54(19) Uiso 1 1 calc R
H44E H 0.5089 0.5802 0.1308 0.31(10) Uiso 1 1 calc R
H44F H 0.4739 0.5332 0.1526 0.15(5) Uiso 1 1 calc R
C45 C 0.4775(6) 0.5108(14) 0.0477(6) 0.305(10) Uani 1 1 d .
H45A H 0.4452 0.5409 0.0291 2.0(14) Uiso 1 1 calc R
H45B H 0.4809 0.4662 0.0280 0.6(3) Uiso 1 1 calc R
H45C H 0.5076 0.5472 0.0566 0.18(5) Uiso 1 1 calc R
O51 O 0.1170(2) 0.3305(3) 0.00533(19) 0.0567(17) Uani 1 1 d .
O52 O 0.1756(2) 0.3626(4) 0.08147(19) 0.0593(17) Uani 1 1 d .
C51 C 0.1281(3) 0.3594(5) 0.0463(3) 0.049(2) Uani 1 1 d .
C52 C 0.0832(4) 0.3986(6) 0.0581(4) 0.080(3) Uani 1 1 d .
C53 C 0.0289(4) 0.3734(9) 0.0190(5) 0.129(5) Uani 1 1 d .
H53A H 0.0013 0.3978 0.0263 0.16(5) Uiso 1 1 calc R
H53B H 0.0256 0.3142 0.0186 0.25(8) Uiso 1 1 calc R
H53C H 0.0252 0.3921 -0.0128 0.18(6) Uiso 1 1 calc R
C54 C 0.0907(5) 0.4877(8) 0.0539(7) 0.181(7) Uani 1 1 d .
H54A H 0.1249 0.5042 0.0789 0.11(4) Uiso 1 1 calc R
H54B H 0.0629 0.5176 0.0581 0.15(4) Uiso 1 1 calc R
H54C H 0.0894 0.4995 0.0218 0.45(16) Uiso 1 1 calc R
C55 C 0.0901(5) 0.3726(11) 0.1096(4) 0.193(7) Uani 1 1 d .
H55A H 0.1244 0.3904 0.1336 1.0(4) Uiso 1 1 calc R
H55B H 0.0876 0.3135 0.1108 2.0(13) Uiso 1 1 calc R
H55C H 0.0625 0.3975 0.1167 0.13(4) Uiso 1 1 calc R
O61 O 0.2797(2) 0.4987(3) -0.03291(17) 0.0445(14) Uani 1 1 d .
O62 O 0.3485(2) 0.4684(3) -0.0520(2) 0.0670(18) Uani 1 1 d .
C61 C 0.3167(4) 0.5165(5) -0.0495(3) 0.056(3) Uani 1 1 d .
C62 C 0.3130(4) 0.6081(5) -0.0670(3) 0.073(3) Uani 1 1 d .
C63 C 0.3240(6) 0.6655(6) -0.0231(4) 0.124(5) Uani 1 1 d .
H63A H 0.2970 0.6578 -0.0112 0.10(4) Uiso 1 1 calc R
H63B H 0.3236 0.7219 -0.0333 0.17(5) Uiso 1 1 calc R
H63C H 0.3585 0.6530 0.0029 0.42(14) Uiso 1 1 calc R
C64 C 0.2586(4) 0.6242(6) -0.1096(4) 0.097(4) Uani 1 1 d .
H64A H 0.2310 0.6140 -0.0988 0.17(6) Uiso 1 1 calc R
H64B H 0.2539 0.5881 -0.1367 0.20(7) Uiso 1 1 calc R
H64C H 0.2568 0.6807 -0.1202 0.11(4) Uiso 1 1 calc R
C65 C 0.3577(5) 0.6243(6) -0.0841(4) 0.113(4) Uani 1 1 d .
H65A H 0.3521 0.5902 -0.1122 0.15(5) Uiso 1 1 calc R
H65B H 0.3918 0.6113 -0.0576 0.13(4) Uiso 1 1 calc R
H65C H 0.3572 0.6814 -0.0929 0.09(3) Uiso 1 1 calc R
O71 O 0.3533(2) 0.1738(3) -0.04615(19) 0.0533(16) Uani 1 1 d .
O72 O 0.4118(2) 0.2148(3) 0.0288(2) 0.0555(16) Uani 1 1 d .
C71 C 0.4003(4) 0.1894(5) -0.0141(3) 0.055(2) Uani 1 1 d .
C72 C 0.4453(4) 0.1782(8) -0.0298(4) 0.100(4) Uani 1 1 d .
C73 C 0.4374(5) 0.1112(11) -0.0611(6) 0.249(7) Uani 1 1 d .
H73A H 0.4667 0.1071 -0.0702 0.14(4) Uiso 1 1 calc R
H73B H 0.4047 0.1186 -0.0902 0.7(3) Uiso 1 1 calc R
H73C H 0.4352 0.0615 -0.0444 0.14(4) Uiso 1 1 calc R
C74 C 0.4965(5) 0.1832(17) 0.0102(8) 0.40(2) Uani 1 1 d .
H74A H 0.5234 0.1752 -0.0018 0.43(14) Uiso 1 1 calc R
H74B H 0.4998 0.1411 0.0340 0.08(3) Uiso 1 1 calc R
H74C H 0.5009 0.2365 0.0255 1.3(7) Uiso 1 1 calc R
C75 C 0.4481(7) 0.2447(12) -0.0570(8) 0.408(11) Uani 1 1 d .
H75A H 0.4768 0.2366 -0.0667 0.52(18) Uiso 1 1 calc R
H75B H 0.4546 0.2940 -0.0373 0.12(4) Uiso 1 1 calc R
H75C H 0.4150 0.2501 -0.0859 0.07(3) Uiso 1 1 calc R
O81 O 0.2721(2) 0.2888(3) 0.14989(17) 0.0503(15) Uani 1 1 d .
O82 O 0.2258(4) 0.3622(6) 0.1786(2) 0.189(4) Uani 1 1 d .
C81 C 0.2637(4) 0.3131(5) 0.1849(3) 0.057(3) Uani 1 1 d .
C82 C 0.2905(5) 0.2832(7) 0.2352(4) 0.110(4) Uani 1 1 d .
C83 C 0.3160(10) 0.3536(10) 0.2688(6) 0.242(12) Uani 1 1 d .
H83A H 0.3449 0.3747 0.2623 0.8(4) Uiso 1 1 calc R
H83B H 0.3295 0.3352 0.3025 0.20(6) Uiso 1 1 calc R
H83C H 0.2900 0.3965 0.2633 0.8(4) Uiso 1 1 calc R
C84 C 0.3089(8) 0.2066(9) 0.2383(4) 0.246(11) Uani 1 1 d .
H84A H 0.2831 0.1734 0.2127 0.23(7) Uiso 1 1 calc R
H84B H 0.3152 0.1838 0.2700 2.0(14) Uiso 1 1 calc R
H84C H 0.3418 0.2073 0.2345 0.012(17) Uiso 1 1 calc R
C85 C 0.2575(9) 0.2567(16) 0.2572(7) 0.312(11) Uani 1 1 d .
H85A H 0.2343 0.2138 0.2375 0.14(5) Uiso 1 1 calc R
H85B H 0.2365 0.3023 0.2596 0.08(3) Uiso 1 1 calc R
H85C H 0.2792 0.2358 0.2897 2.0(15) Uiso 1 1 calc R
O91 O 0.30644(19) 0.0278(3) 0.05392(17) 0.0419(14) Uani 1 1 d .
O92 O 0.3045(2) -0.0939(3) 0.08457(18) 0.0451(14) Uani 1 1 d .
C91 C 0.3256(3) -0.0463(5) 0.0654(3) 0.045(2) Uani 1 1 d .
C92 C 0.3718(3) -0.0724(5) 0.0530(3) 0.056(2) Uani 1 1 d .
C93 C 0.3458(5) -0.0854(11) -0.0035(5) 0.178(7) Uani 1 1 d .
H93A H 0.3727 -0.1022 -0.0142 0.20(6) Uiso 1 1 calc R
H93B H 0.3298 -0.0347 -0.0196 0.33(13) Uiso 1 1 calc R
H93C H 0.3189 -0.1275 -0.0119 2.0(13) Uiso 1 1 calc R
C94 C 0.3911(5) -0.1542(8) 0.0739(6) 0.207(6) Uani 1 1 d .
H94A H 0.4071 -0.1508 0.1094 0.36(12) Uiso 1 1 calc R
H94B H 0.4173 -0.1731 0.0629 0.10(3) Uiso 1 1 calc R
H94C H 0.3617 -0.1923 0.0632 0.28(9) Uiso 1 1 calc R
C95 C 0.4145(5) -0.0103(8) 0.0714(6) 0.183(6) Uani 1 1 d .
H95A H 0.4282 -0.0068 0.1067 2.0(14) Uiso 1 1 calc R
H95B H 0.4005 0.0425 0.0571 0.07(3) Uiso 1 1 calc R
H95C H 0.4427 -0.0259 0.0623 0.12(4) Uiso 1 1 calc R
O101 O 0.2459(2) 0.1162(3) -0.08628(19) 0.0589(17) Uani 1 1 d .
O102 O 0.2988(3) 0.0799(4) -0.1207(3) 0.105(2) Uani 1 1 d .
C101 C 0.2545(4) 0.0760(6) -0.1156(3) 0.068(3) Uani 1 1 d .
C102 C 0.2145(5) 0.0154(7) -0.1509(4) 0.097(4) Uani 1 1 d .
C103 C 0.2404(6) -0.0612(8) -0.1571(6) 0.175(6) Uani 1 1 d .
H10C H 0.2559 -0.0903 -0.1262 0.21(7) Uiso 1 1 calc R
H10D H 0.2678 -0.0473 -0.1676 0.14(5) Uiso 1 1 calc R
H10E H 0.2141 -0.0957 -0.1816 0.26(8) Uiso 1 1 calc R
C104 C 0.1714(5) -0.0022(9) -0.1344(5) 0.165(5) Uani 1 1 d .
H10F H 0.1867 -0.0280 -0.1025 0.26(8) Uiso 1 1 calc R
H10G H 0.1454 -0.0385 -0.1577 0.12(4) Uiso 1 1 calc R
H10H H 0.1544 0.0486 -0.1325 0.39(14) Uiso 1 1 calc R
C105 C 0.1908(6) 0.0552(12) -0.2033(4) 0.166(7) Uani 1 1 d .
H10I H 0.1728 0.1056 -0.2027 0.35(13) Uiso 1 1 calc R
H10J H 0.1660 0.0176 -0.2266 0.24(8) Uiso 1 1 calc R
H10K H 0.2192 0.0669 -0.2129 0.49(18) Uiso 1 1 calc R
O111 O 0.1917(2) 0.0866(3) 0.06634(18) 0.0460(14) Uani 1 1 d .
O112 O 0.1796(2) -0.0396(3) 0.08562(19) 0.0537(16) Uani 1 1 d .
C111 C 0.1662(3) 0.0376(5) 0.0802(3) 0.048(2) Uani 1 1 d .
C112 C 0.1194(4) 0.0664(6) 0.0900(4) 0.071(3) Uani 1 1 d .
C113 C 0.0947(6) 0.1361(10) 0.0650(6) 0.269(7) Uani 1 1 d .
H11A H 0.0715 0.1221 0.0315 0.25(8) Uiso 1 1 calc R
H11B H 0.1211 0.1750 0.0653 0.31(10) Uiso 1 1 calc R
H11C H 0.0741 0.1603 0.0807 0.20(6) Uiso 1 1 calc R
C114 C 0.1296(7) 0.0869(15) 0.1334(6) 0.55(3) Uani 1 1 d .
H11D H 0.0973 0.1048 0.1352 2.0(13) Uiso 1 1 calc R
H11E H 0.1550 0.1313 0.1433 0.006(14) Uiso 1 1 calc R
H11F H 0.1442 0.0405 0.1549 0.000(13) Uiso 1 1 calc R
C115 C 0.0782(6) 0.0079(11) 0.0745(10) 0.501(14) Uani 1 1 d .
H11G H 0.0727 -0.0131 0.0426 0.16(5) Uiso 1 1 calc R
H11H H 0.0459 0.0334 0.0724 0.33(10) Uiso 1 1 calc R
H11I H 0.0878 -0.0368 0.0978 0.17(5) Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O52 Ni1 O4 171.3(2) . .
O52 Ni1 O1 94.7(2) . .
O4 Ni1 O1 94.00(18) . .
O52 Ni1 O12 84.8(2) . .
O4 Ni1 O12 86.6(2) . .
O1 Ni1 O12 177.98(19) . .
O52 Ni1 O81 87.0(2) . .
O4 Ni1 O81 90.91(19) . .
O1 Ni1 O81 97.09(18) . .
O12 Ni1 O81 84.8(2) . .
O52 Ni1 O5 96.5(2) . .
O4 Ni1 O5 85.99(18) . .
O1 Ni1 O5 80.34(17) . .
O12 Ni1 O5 97.78(19) . .
O81 Ni1 O5 175.8(2) . .
O52 Ni1 Ni3 134.55(17) . .
O4 Ni1 Ni3 43.53(12) . .
O1 Ni1 Ni3 103.13(14) . .
O12 Ni1 Ni3 75.98(16) . .
O81 Ni1 Ni3 130.52(15) . .
O5 Ni1 Ni3 47.63(13) . .
O4 Ni2 O72 172.4(2) . .
O4 Ni2 O41 89.3(2) . .
O72 Ni2 O41 83.4(2) . .
O4 Ni2 O2 91.76(18) . .
O72 Ni2 O2 95.39(19) . .
O41 Ni2 O2 175.29(19) . .
O4 Ni2 N3B 90.2(2) . .
O72 Ni2 N3B 92.3(2) . .
O41 Ni2 N3B 94.1(2) . .
O2 Ni2 N3B 90.48(19) . .
O4 Ni2 O3 83.79(18) . .
O72 Ni2 O3 95.2(2) . .
O41 Ni2 O3 97.24(19) . .
O2 Ni2 O3 78.32(17) . .
N3B Ni2 O3 167.1(2) . .
O4 Ni2 Ni3 43.27(12) . .
O72 Ni2 Ni3 132.30(15) . .
O41 Ni2 Ni3 77.28(15) . .
O2 Ni2 Ni3 100.41(12) . .
N3B Ni2 Ni3 131.90(17) . .
O3 Ni2 Ni3 46.00(12) . .
O42 Ni3 O11 87.2(2) . .
O42 Ni3 O4 96.35(19) . .
O11 Ni3 O4 101.44(19) . .
O42 Ni3 O61 95.6(2) . .
O11 Ni3 O61 90.92(19) . .
O4 Ni3 O61 163.18(18) . .
O42 Ni3 O3 96.7(2) . .
O11 Ni3 O3 172.52(19) . .
O4 Ni3 O3 84.47(17) . .
O61 Ni3 O3 82.40(17) . .
O42 Ni3 O5 175.9(2) . .
O11 Ni3 O5 88.7(2) . .
O4 Ni3 O5 84.47(17) . .
O61 Ni3 O5 84.47(18) . .
O3 Ni3 O5 87.34(18) . .
O42 Ni3 Ni7 131.80(17) . .
O11 Ni3 Ni7 119.75(15) . .
O4 Ni3 Ni7 113.89(13) . .
O61 Ni3 Ni7 49.42(13) . .
O3 Ni3 Ni7 53.07(12) . .
O5 Ni3 Ni7 50.83(12) . .
O42 Ni3 Ni1 132.83(16) . .
O11 Ni3 Ni1 80.85(16) . .
O4 Ni3 Ni1 43.28(13) . .
O61 Ni3 Ni1 129.80(15) . .
O3 Ni3 Ni1 100.81(14) . .
O5 Ni3 Ni1 46.22(11) . .
Ni7 Ni3 Ni1 92.79(5) . .
O42 Ni3 Ni2 81.62(15) . .
O11 Ni3 Ni2 140.22(15) . .
O4 Ni3 Ni2 42.98(13) . .
O61 Ni3 Ni2 127.99(14) . .
O3 Ni3 Ni2 47.02(11) . .
O5 Ni3 Ni2 101.60(12) . .
Ni7 Ni3 Ni2 95.39(4) . .
Ni1 Ni3 Ni2 79.30(4) . .
O31 Ni4 O6 91.2(2) . .
O31 Ni4 O71 83.3(2) . .
O6 Ni4 O71 172.59(19) . .
O31 Ni4 O2 175.6(2) . .
O6 Ni4 O2 92.34(18) . .
O71 Ni4 O2 93.36(19) . .
O31 Ni4 O3 96.84(19) . .
O6 Ni4 O3 86.79(18) . .
O71 Ni4 O3 98.8(2) . .
O2 Ni4 O3 80.81(17) . .
O31 Ni4 O101 86.0(2) . .
O6 Ni4 O101 88.3(2) . .
O71 Ni4 O101 86.4(2) . .
O2 Ni4 O101 96.63(19) . .
O3 Ni4 O101 174.3(2) . .
O31 Ni4 Ni7 77.58(15) . .
O6 Ni4 Ni7 43.73(13) . .
O71 Ni4 Ni7 138.68(16) . .
O2 Ni4 Ni7 103.31(12) . .
O3 Ni4 Ni7 48.73(13) . .
O101 Ni4 Ni7 127.73(16) . .
O6 Ni5 O51 171.7(2) . .
O6 Ni5 O22 88.3(2) . .
O51 Ni5 O22 84.0(2) . .
O6 Ni5 O1 92.04(18) . .
O51 Ni5 O1 95.4(2) . .
O22 Ni5 O1 175.83(19) . .
O6 Ni5 N3A 92.0(2) . .
O51 Ni5 N3A 91.4(2) . .
O22 Ni5 N3A 91.8(2) . .
O1 Ni5 N3A 92.3(2) . .
O6 Ni5 O5 82.90(18) . .
O51 Ni5 O5 95.0(2) . .
O22 Ni5 O5 97.48(19) . .
O1 Ni5 O5 78.45(16) . .
N3A Ni5 O5 169.2(2) . .
O6 Ni5 Ni7 42.76(13) . .
O51 Ni5 Ni7 131.48(16) . .
O22 Ni5 Ni7 76.43(17) . .
O1 Ni5 Ni7 101.05(13) . .
N3A Ni5 Ni7 132.51(19) . .
O5 Ni5 Ni7 45.88(12) . .
O1A Ni6 O1B 175.4(2) . .
O1A Ni6 O111 95.7(2) . .
O1B Ni6 O111 81.6(2) . .
O1A Ni6 O91 82.8(2) . .
O1B Ni6 O91 94.9(2) . .
O111 Ni6 O91 114.3(2) . .
O1A Ni6 O92 89.3(2) . .
O1B Ni6 O92 93.25(19) . .
O111 Ni6 O92 174.33(19) . .
O91 Ni6 O92 63.54(19) . .
O1A Ni6 O112 93.2(2) . .
O1B Ni6 O112 88.8(2) . .
O111 Ni6 O112 63.7(2) . .
O91 Ni6 O112 175.5(2) . .
O92 Ni6 O112 118.8(2) . .
O1A Ni6 C111 97.5(2) . .
O1B Ni6 C111 82.1(2) . .
O111 Ni6 C111 31.2(2) . .
O91 Ni6 C111 145.5(3) . .
O92 Ni6 C111 150.7(3) . .
O112 Ni6 C111 32.7(2) . .
O1A Ni6 C91 83.4(2) . .
O1B Ni6 C91 96.9(2) . .
O111 Ni6 C91 146.9(3) . .
O91 Ni6 C91 32.6(2) . .
O92 Ni6 C91 31.0(2) . .
O112 Ni6 C91 149.3(3) . .
C111 Ni6 C91 177.9(3) . .
O32 Ni7 O21 87.7(2) . .
O32 Ni7 O6 96.1(2) . .
O21 Ni7 O6 102.0(2) . .
O32 Ni7 O61 95.4(2) . .
O21 Ni7 O61 92.1(2) . .
O6 Ni7 O61 162.11(18) . .
O32 Ni7 O5 175.8(2) . .
O21 Ni7 O5 88.2(2) . .
O6 Ni7 O5 83.76(18) . .
O61 Ni7 O5 85.73(19) . .
O32 Ni7 O3 97.6(2) . .
O21 Ni7 O3 171.39(19) . .
O6 Ni7 O3 84.27(17) . .
O61 Ni7 O3 80.69(18) . .
O5 Ni7 O3 86.55(18) . .
O32 Ni7 Ni3 131.11(18) . .
O21 Ni7 Ni3 121.00(16) . .
O6 Ni7 Ni3 112.85(12) . .
O61 Ni7 Ni3 49.57(13) . .
O5 Ni7 Ni3 52.33(13) . .
O3 Ni7 Ni3 50.53(12) . .
O32 Ni7 Ni4 82.18(16) . .
O21 Ni7 Ni4 142.28(15) . .
O6 Ni7 Ni4 43.93(14) . .
O61 Ni7 Ni4 124.88(14) . .
O5 Ni7 Ni4 100.47(12) . .
O3 Ni7 Ni4 45.77(12) . .
Ni3 Ni7 Ni4 92.10(4) . .
O32 Ni7 Ni5 131.14(17) . .
O21 Ni7 Ni5 79.91(17) . .
O6 Ni7 Ni5 42.67(14) . .
O61 Ni7 Ni5 131.79(15) . .
O5 Ni7 Ni5 46.91(12) . .
O3 Ni7 Ni5 101.35(13) . .
Ni3 Ni7 Ni5 94.70(4) . .
Ni4 Ni7 Ni5 79.83(4) . .
Ni1 O1 Ni5 95.40(18) . .
Ni4 O2 Ni2 94.09(18) . .
Ni4 O3 Ni3 145.3(3) . .
Ni4 O3 Ni2 91.86(17) . .
Ni3 O3 Ni2 86.98(16) . .
Ni4 O3 Ni7 85.49(16) . .
Ni3 O3 Ni7 76.40(16) . .
Ni2 O3 Ni7 145.4(3) . .
Ni2 O4 Ni1 137.4(2) . .
Ni2 O4 Ni3 93.75(19) . .
Ni1 O4 Ni3 93.19(18) . .
Ni1 O5 Ni7 145.9(2) . .
Ni1 O5 Ni5 90.98(18) . .
Ni7 O5 Ni5 87.21(16) . .
Ni1 O5 Ni3 86.15(16) . .
Ni7 O5 Ni3 76.83(17) . .
Ni5 O5 Ni3 146.0(2) . .
Ni5 O6 Ni7 94.56(19) . .
Ni5 O6 Ni4 138.1(2) . .
Ni7 O6 Ni4 92.3(2) . .
N1A O1A Ni6 123.7(5) . .
O1A N1A C7A 123.8(6) . .
O1A N1A C1A 124.3(6) . .
C7A N1A C1A 111.3(6) . .
N1A C1A C4A 102.5(7) . .
N1A C1A C2A 108.5(7) . .
C4A C1A C2A 116.7(9) . .
N1A C1A C3A 107.9(7) . .
C4A C1A C3A 112.0(8) . .
C2A C1A C3A 108.8(8) . .
O2A N2A C7A 125.0(7) . .
O2A N2A C4A 122.8(7) . .
C7A N2A C4A 111.9(6) . .
C9A N3A N4A 105.2(6) . .
C9A N3A Ni5 122.8(5) . .
N4A N3A Ni5 130.9(5) . .
C10A N4A N3A 110.4(7) . .
C10A N4A C41A 127.8(7) . .
N3A N4A C41A 121.9(7) . .
C42A C41A N4A 115.5(8) . .
C41A C42A C43A 113.9(10) . .
C44A C43A C42A 115.3(12) . .
C5A C4A N2A 112.2(8) . .
C5A C4A C1A 119.2(9) . .
N2A C4A C1A 101.4(7) . .
C5A C4A C6A 107.0(10) . .
N2A C4A C6A 103.5(8) . .
C1A C4A C6A 112.5(9) . .
N1A C7A N2A 108.5(7) . .
N1A C7A C8A 127.4(7) . .
N2A C7A C8A 124.0(7) . .
C10A C8A C9A 105.4(7) . .
C10A C8A C7A 126.9(8) . .
C9A C8A C7A 127.6(7) . .
N3A C9A C8A 111.2(7) . .
N4A C10A C8A 107.8(8) . .
N1B O1B Ni6 125.2(4) . .
C7B N1B O1B 123.6(6) . .
C7B N1B C1B 114.3(6) . .
O1B N1B C1B 121.5(6) . .
C2B C1B N1B 110.3(7) . .
C2B C1B C3B 113.3(9) . .
N1B C1B C3B 105.5(7) . .
C2B C1B C4B 114.9(8) . .
N1B C1B C4B 100.5(7) . .
C3B C1B C4B 111.2(7) . .
O2B N2B C7B 124.5(7) . .
O2B N2B C4B 122.5(7) . .
C7B N2B C4B 112.7(7) . .
C9B N3B N4B 106.2(6) . .
C9B N3B Ni2 123.2(5) . .
N4B N3B Ni2 129.4(5) . .
C10B N4B N3B 109.9(7) . .
C10B N4B C41B 128.5(7) . .
N3B N4B C41B 121.6(6) . .
N4B C41B C42B 111.4(9) . .
N4B C41B C42C 105.7(12) . .
C42B C41B C42C 103.9(14) . .
C43B C42B C41B 107.7(12) . .
C44B C43B C42B 110.5(16) . .
C43C C42C C41B 127(2) . .
C43C C43C C44C 51.2(19) 2_655 .
C43C C43C C42C 139.9(17) 2_655 .
C44C C43C C42C 132(3) . .
C43C C43C C44C 59.0(17) 2_655 2_655
C44C C43C C44C 80(3) . 2_655
C42C C43C C44C 148(3) . 2_655
C43C C44C C43C 70(3) . 2_655
C6B C4B N2B 111.4(8) . .
C6B C4B C5B 111.9(9) . .
N2B C4B C5B 105.3(9) . .
C6B C4B C1B 116.3(9) . .
N2B C4B C1B 100.6(7) . .
C5B C4B C1B 110.3(8) . .
N1B C7B N2B 107.2(7) . .
N1B C7B C8B 128.7(6) . .
N2B C7B C8B 124.0(7) . .
C10B C8B C9B 104.1(7) . .
C10B C8B C7B 127.8(7) . .
C9B C8B C7B 127.8(7) . .
N3B C9B C8B 110.5(7) . .
N4B C10B C8B 109.2(7) . .
C11 O11 Ni3 122.1(5) . .
C11 O12 Ni1 126.9(5) . .
O12 C11 O11 126.7(7) . .
O12 C11 C12 116.6(8) . .
O11 C11 C12 116.6(7) . .
C15 C12 C13 100.4(11) . .
C15 C12 C14 113.6(10) . .
C13 C12 C14 115.8(10) . .
C15 C12 C11 107.3(9) . .
C13 C12 C11 108.7(8) . .
C14 C12 C11 110.3(8) . .
C21 O21 Ni7 123.8(5) . .
C21 O22 Ni5 126.7(5) . .
O22 C21 O21 126.0(7) . .
O22 C21 C22 118.6(8) . .
O21 C21 C22 115.4(9) . .
C25 C22 C23 101.3(17) . .
C25 C22 C24 104.4(14) . .
C23 C22 C24 109.1(14) . .
C25 C22 C21 114.4(12) . .
C23 C22 C21 110.6(12) . .
C24 C22 C21 116.0(10) . .
C22 C23 C25 39.1(10) . .
C22 C25 C23 39.6(10) . .
C31 O31 Ni4 128.7(5) . .
C31 O32 Ni7 125.9(5) . .
O32 C31 O31 125.3(8) . .
O32 C31 C32 117.5(7) . .
O31 C31 C32 117.2(8) . .
C33 C32 C35 107.5(14) . .
C33 C32 C34 112.9(11) . .
C35 C32 C34 104.3(13) . .
C33 C32 C31 115.2(9) . .
C35 C32 C31 105.4(9) . .
C34 C32 C31 110.6(10) . .
C41 O41 Ni2 128.4(5) . .
C41 O42 Ni3 126.8(5) . .
O42 C41 O41 125.0(8) . .
O42 C41 C42 117.6(8) . .
O41 C41 C42 117.4(8) . .
C44 C42 C45 104.6(14) . .
C44 C42 C41 109.9(10) . .
C45 C42 C41 107.2(9) . .
C44 C42 C43 107.6(11) . .
C45 C42 C43 113.0(13) . .
C41 C42 C43 114.1(8) . .
C51 O51 Ni5 129.7(5) . .
C51 O52 Ni1 129.4(5) . .
O51 C51 O52 124.5(8) . .
O51 C51 C52 119.8(7) . .
O52 C51 C52 115.6(8) . .
C54 C52 C55 113.3(12) . .
C54 C52 C53 109.1(10) . .
C55 C52 C53 111.4(10) . .
C54 C52 C51 103.0(9) . .
C55 C52 C51 110.0(8) . .
C53 C52 C51 109.8(9) . .
C61 O61 Ni7 116.4(5) . .
C61 O61 Ni3 115.6(5) . .
Ni7 O61 Ni3 81.01(17) . .
O62 C61 O61 125.1(8) . .
O62 C61 C62 122.8(9) . .
O61 C61 C62 112.0(8) . .
C63 C62 C64 112.3(9) . .
C63 C62 C65 106.4(9) . .
C64 C62 C65 109.8(8) . .
C63 C62 C61 109.2(7) . .
C64 C62 C61 110.1(8) . .
C65 C62 C61 108.9(8) . .
C71 O71 Ni4 126.6(5) . .
C71 O72 Ni2 128.4(5) . .
O72 C71 O71 124.9(8) . .
O72 C71 C72 118.0(8) . .
O71 C71 C72 117.1(8) . .
C73 C72 C74 115.4(14) . .
C73 C72 C75 104.3(14) . .
C74 C72 C75 99.7(15) . .
C73 C72 C71 112.7(10) . .
C74 C72 C71 113.0(11) . .
C75 C72 C71 110.4(12) . .
C81 O81 Ni1 127.4(5) . .
O81 C81 O82 121.1(8) . .
O81 C81 C82 125.3(9) . .
O82 C81 C82 113.3(9) . .
C84 C82 C85 89.2(15) . .
C84 C82 C81 113.5(10) . .
C85 C82 C81 116.1(13) . .
C84 C82 C83 127.7(13) . .
C85 C82 C83 97.7(15) . .
C81 C82 C83 109.5(10) . .
C82 C84 C85 46.8(10) . .
C82 C85 C84 43.9(9) . .
C91 O91 Ni6 88.1(5) . .
C91 O92 Ni6 89.3(5) . .
O92 C91 O91 118.6(8) . .
O92 C91 C92 122.7(7) . .
O91 C91 C92 118.6(8) . .
O92 C91 Ni6 59.6(4) . .
O91 C91 Ni6 59.3(4) . .
C92 C91 Ni6 171.8(6) . .
C94 C92 C95 111.6(10) . .
C94 C92 C91 109.6(9) . .
C95 C92 C91 109.9(8) . .
C94 C92 C93 105.1(11) . .
C95 C92 C93 115.6(11) . .
C91 C92 C93 104.7(8) . .
C101 O101 Ni4 128.2(6) . .
O101 C101 O102 123.4(9) . .
O101 C101 C102 123.2(10) . .
O102 C101 C102 113.4(9) . .
C103 C102 C104 112.0(11) . .
C103 C102 C101 112.3(10) . .
C104 C102 C101 110.0(9) . .
C103 C102 C105 103.9(11) . .
C104 C102 C105 110.8(11) . .
C101 C102 C105 107.7(10) . .
C111 O111 Ni6 89.2(5) . .
C111 O112 Ni6 87.4(5) . .
O111 C111 O112 119.2(8) . .
O111 C111 C112 121.2(7) . .
O112 C111 C112 119.6(8) . .
O111 C111 Ni6 59.6(4) . .
O112 C111 Ni6 60.0(4) . .
C112 C111 Ni6 174.8(6) . .
C114 C112 C113 100.8(14) . .
C114 C112 C115 108.5(16) . .
C113 C112 C115 103.2(13) . .
C114 C112 C111 116.6(11) . .
C113 C112 C111 114.8(10) . .
C115 C112 C111 111.7(11) . .
C112 C113 C114 37.5(8) . .
C112 C114 C113 41.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O52 1.999(5) .
Ni1 O4 2.026(5) .
Ni1 O1 2.057(4) .
Ni1 O12 2.069(5) .
Ni1 O81 2.129(5) .
Ni1 O5 2.135(4) .
Ni1 Ni3 2.9502(15) .
Ni2 O4 2.024(5) .
Ni2 O72 2.043(6) .
Ni2 O41 2.044(5) .
Ni2 O2 2.123(4) .
Ni2 N3B 2.155(6) .
Ni2 O3 2.171(4) .
Ni2 Ni3 2.9628(14) .
Ni3 O42 1.974(5) .
Ni3 O11 2.001(5) .
Ni3 O4 2.035(4) .
Ni3 O61 2.071(5) .
Ni3 O3 2.134(5) .
Ni3 O5 2.184(5) .
Ni3 Ni7 2.6872(14) .
Ni4 O31 2.042(5) .
Ni4 O6 2.035(5) .
Ni4 O71 2.042(5) .
Ni4 O2 2.076(4) .
Ni4 O3 2.107(4) .
Ni4 O101 2.113(5) .
Ni4 Ni7 2.9310(15) .
Ni5 O6 2.024(5) .
Ni5 O51 2.025(6) .
Ni5 O22 2.059(5) .
Ni5 O1 2.100(4) .
Ni5 N3A 2.128(6) .
Ni5 O5 2.177(5) .
Ni5 Ni7 2.9770(16) .
Ni6 O1A 2.057(5) .
Ni6 O1B 2.049(5) .
Ni6 O111 2.065(5) .
Ni6 O91 2.069(5) .
Ni6 O92 2.074(5) .
Ni6 O112 2.075(6) .
Ni6 C111 2.394(9) .
Ni6 C91 2.404(9) .
Ni7 O32 1.985(5) .
Ni7 O21 2.011(5) .
Ni7 O6 2.028(5) .
Ni7 O61 2.066(5) .
Ni7 O5 2.140(5) .
Ni7 O3 2.210(5) .
O1A N1A 1.267(7) .
N1A C7A 1.331(9) .
N1A C1A 1.506(9) .
C1A C4A 1.515(12) .
C1A C2A 1.508(11) .
C1A C3A 1.536(13) .
N2A O2A 1.288(8) .
N2A C7A 1.370(9) .
N2A C4A 1.485(11) .
N3A C9A 1.344(9) .
N3A N4A 1.371(8) .
N4A C10A 1.360(10) .
N4A C41A 1.478(10) .
C41A C42A 1.419(13) .
C42A C43A 1.515(15) .
C43A C44A 1.487(18) .
C4A C5A 1.481(12) .
C4A C6A 1.540(15) .
C7A C8A 1.434(10) .
C8A C10A 1.372(11) .
C8A C9A 1.390(10) .
O1B N1B 1.315(7) .
N1B C7B 1.314(9) .
N1B C1B 1.498(10) .
C1B C2B 1.503(11) .
C1B C3B 1.534(13) .
C1B C4B 1.573(12) .
O2B N2B 1.261(8) .
N2B C7B 1.388(9) .
N2B C4B 1.471(11) .
N3B C9B 1.328(9) .
N3B N4B 1.367(8) .
N4B C10B 1.326(9) .
N4B C41B 1.465(11) .
C41B C42B 1.615(19) .
C41B C42C 1.35(3) .
C42B C43B 1.54(3) .
C43B C44B 1.530(17) .
C42C C43C 1.56(4) .
C43C C43C 1.78(6) 2_655
C43C C44C 1.63(3) .
C43C C44C 1.48(4) 2_655
C44C C43C 1.48(4) 2_655
C4B C6B 1.474(12) .
C4B C5B 1.532(14) .
C7B C8B 1.426(10) .
C8B C10B 1.372(11) .
C8B C9B 1.403(9) .
O11 C11 1.243(10) .
O12 C11 1.238(9) .
C11 C12 1.554(11) .
C12 C15 1.497(15) .
C12 C13 1.502(14) .
C12 C14 1.521(13) .
O21 C21 1.256(10) .
O22 C21 1.245(10) .
C21 C22 1.517(12) .
C22 C25 1.30(2) .
C22 C23 1.314(17) .
C22 C24 1.422(17) .
C23 C25 2.02(3) .
O31 C31 1.259(9) .
O32 C31 1.245(9) .
C31 C32 1.527(12) .
C32 C33 1.389(14) .
C32 C35 1.423(19) .
C32 C34 1.466(17) .
O41 C41 1.265(9) .
O42 C41 1.255(9) .
C41 C42 1.510(12) .
C42 C44 1.468(17) .
C42 C45 1.489(16) .
C42 C43 1.528(14) .
O51 C51 1.222(9) .
O52 C51 1.288(9) .
C51 C52 1.557(12) .
C52 C54 1.470(15) .
C52 C55 1.524(15) .
C52 C53 1.517(13) .
O61 C61 1.342(10) .
O62 C61 1.198(10) .
C61 C62 1.560(11) .
C62 C63 1.529(13) .
C62 C64 1.525(13) .
C62 C65 1.542(14) .
O71 C71 1.269(9) .
O72 C71 1.251(9) .
C71 C72 1.511(13) .
C72 C73 1.386(16) .
C72 C74 1.415(17) .
C72 C75 1.368(19) .
O81 C81 1.226(10) .
O82 C81 1.262(11) .
C81 C82 1.446(12) .
C82 C84 1.328(16) .
C82 C85 1.40(2) .
C82 C83 1.483(17) .
C84 C85 1.91(3) .
O91 C91 1.297(9) .
O92 C91 1.240(9) .
C91 C92 1.530(12) .
C92 C94 1.465(13) .
C92 C95 1.467(13) .
C92 C93 1.542(14) .
O101 C101 1.192(10) .
O102 C101 1.294(11) .
C101 C102 1.519(13) .
C102 C103 1.481(15) .
C102 C104 1.493(16) .
C102 C105 1.557(15) .
O111 C111 1.240(9) .
O112 C111 1.293(9) .
C111 C112 1.512(12) .
C112 C114 1.248(17) .
C112 C113 1.366(15) .
C112 C115 1.399(17) .
C113 C114 2.02(2) .
