#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103543.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_7103543
loop_
_publ_author_name
'Hilfiger, Matthew G'
'Shatruk, Michael'
'Prosvirin, Andrey'
'Dunbar, Kim R'
_publ_section_title
;
 Hexacyanoosmate(iii) chemistry: preparation and magnetic properties of
 a pentanuclear cluster and a Prussian blue analogue with Ni(ii).
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5752
_journal_page_last               5754
_journal_paper_doi               10.1039/b813413h
_journal_year                    2008
_chemical_formula_sum            'C94.4 H76.8 N23.2 Ni2.4 Os1.6'
_chemical_formula_weight         1981.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.152(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   19.403(14)
_cell_length_b                   25.613(18)
_cell_length_c                   24.962(17)
_cell_measurement_reflns_used    595
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      1.57
_cell_volume                     12280(15)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω and φ 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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83299
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            Orange-brown
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             4972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.952
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         19015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+181.9481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2768
_reflns_number_gt                10721
_reflns_number_total             19015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813413h.txt
_cod_data_source_block           c:\users\matthew\niostbp\p21-c.cif
_cod_original_formula_sum        'C94.40 H76.80 N23.20 Ni2.40 Os1.60'
_cod_database_code               7103543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.13825(4) 0.51961(3) 0.25376(3) 0.0471(2) Uani 1 1 d . . .
Os2 Os 0.32341(3) 0.34671(2) 0.13335(3) 0.0384(2) Uani 1 1 d . . .
Ni1 Ni 0.05682(11) 0.36963(9) 0.11590(9) 0.0443(6) Uani 1 1 d . . .
Ni2 Ni 0.35906(10) 0.54762(7) 0.15997(9) 0.0357(5) Uani 1 1 d . . .
Ni3 Ni 0.29480(11) 0.36720(8) 0.33812(9) 0.0415(5) Uani 1 1 d . . .
N1A N 0.0679(7) 0.3944(5) 0.0354(5) 0.043(3) Uani 1 1 d . . .
N2A N -0.0413(7) 0.4035(6) 0.0893(6) 0.053(4) Uani 1 1 d . . .
N3A N 0.0125(6) 0.2958(5) 0.0887(6) 0.041(3) Uani 1 1 d . . .
N4A N 0.0289(7) 0.3386(6) 0.1877(6) 0.053(4) Uani 1 1 d . . .
N1B N 0.3028(6) 0.5927(5) 0.0973(5) 0.038(3) Uani 1 1 d . . .
N2B N 0.4327(7) 0.5539(5) 0.1060(6) 0.042(3) Uani 1 1 d . . .
N3B N 0.4014(7) 0.6181(5) 0.1969(6) 0.044(4) Uani 1 1 d . . .
N4B N 0.4361(7) 0.5191(5) 0.2210(6) 0.042(3) Uani 1 1 d . . .
N1C N 0.2280(7) 0.3017(5) 0.3186(6) 0.045(4) Uani 1 1 d . . .
N2C N 0.2587(8) 0.3534(6) 0.4146(6) 0.048(4) Uani 1 1 d . . .
N3C N 0.3818(8) 0.3224(6) 0.3708(6) 0.056(4) Uani 1 1 d . . .
N4C N 0.3669(7) 0.4264(5) 0.3663(5) 0.043(3) Uani 1 1 d . . .
N1D N 0.0816(9) 0.6248(6) 0.1873(7) 0.068(5) Uani 1 1 d . . .
N2D N 0.1939(10) 0.5874(8) 0.3589(8) 0.087(6) Uiso 1 1 d . . .
N3D N -0.0093(12) 0.4967(10) 0.2951(11) 0.130(10) Uani 1 1 d . . .
N4D N 0.2808(7) 0.5442(5) 0.2074(5) 0.037(3) Uani 1 1 d . . .
N5D N 0.0904(7) 0.4385(6) 0.1541(6) 0.050(4) Uani 1 1 d . . .
N6D N 0.2172(7) 0.4191(5) 0.3138(5) 0.039(3) Uani 1 1 d . . .
N1E N 0.3184(9) 0.2216(6) 0.1537(7) 0.071(5) Uani 1 1 d . . .
N2E N 0.3111(8) 0.3198(6) 0.0043(7) 0.060(4) Uani 1 1 d . . .
N3E N 0.4918(8) 0.3490(6) 0.1412(7) 0.061(4) Uani 1 1 d . . .
N4E N 0.3305(6) 0.4735(5) 0.1270(5) 0.035(3) Uani 1 1 d . . .
N5E N 0.3263(7) 0.3662(5) 0.2620(6) 0.045(4) Uani 1 1 d . . .
N6E N 0.1556(7) 0.3434(5) 0.1269(5) 0.041(3) Uani 1 1 d . . .
C1A C 0.1226(9) 0.3890(7) 0.0077(7) 0.048(5) Uani 1 1 d . . .
H1A H 0.1623 0.3728 0.0253 0.058 Uiso 1 1 calc R . .
C2A C 0.1240(10) 0.4063(7) -0.0469(7) 0.054(5) Uani 1 1 d . . .
C3A C 0.1905(11) 0.3965(9) -0.0721(9) 0.077(7) Uani 1 1 d . . .
H3A1 H 0.1811 0.3713 -0.1007 0.116 Uiso 1 1 calc R . .
H3A2 H 0.2263 0.3834 -0.0449 0.116 Uiso 1 1 calc R . .
H3A3 H 0.2056 0.4286 -0.0865 0.116 Uiso 1 1 calc R . .
C4A C 0.0635(10) 0.4307(7) -0.0731(7) 0.051(5) Uani 1 1 d . . .
C5A C 0.0630(12) 0.4520(8) -0.1307(8) 0.073(6) Uani 1 1 d . . .
H5A1 H 0.0281 0.4341 -0.1551 0.109 Uiso 1 1 calc R . .
H5A2 H 0.1078 0.4465 -0.1419 0.109 Uiso 1 1 calc R . .
H5A3 H 0.0528 0.4887 -0.1312 0.109 Uiso 1 1 calc R . .
C6A C 0.0063(9) 0.4362(6) -0.0454(7) 0.048(5) Uani 1 1 d . . .
C7A C -0.0570(11) 0.4608(7) -0.0685(8) 0.061(5) Uani 1 1 d . . .
H7A H -0.0608 0.4723 -0.1041 0.073 Uiso 1 1 calc R . .
C8A C -0.1096(11) 0.4680(7) -0.0424(9) 0.061(6) Uani 1 1 d . . .
H8A H -0.1482 0.4862 -0.0592 0.074 Uiso 1 1 calc R . .
C9A C -0.1099(9) 0.4477(7) 0.0143(8) 0.054(5) Uani 1 1 d . . .
C10A C -0.1670(10) 0.4520(8) 0.0420(10) 0.068(6) Uani 1 1 d . . .
C11A C -0.2327(10) 0.4806(10) 0.0170(10) 0.093(8) Uani 1 1 d . . .
H11A H -0.2215 0.5162 0.0101 0.140 Uiso 1 1 calc R . .
H11B H -0.2665 0.4795 0.0416 0.140 Uiso 1 1 calc R . .
H11C H -0.2514 0.4640 -0.0163 0.140 Uiso 1 1 calc R . .
C12A C -0.1623(10) 0.4326(9) 0.0956(12) 0.083(8) Uani 1 1 d . . .
C13A C -0.2168(11) 0.4343(11) 0.1322(11) 0.104(9) Uani 1 1 d . . .
H13A H -0.2263 0.4699 0.1405 0.156 Uiso 1 1 calc R . .
H13B H -0.2005 0.4159 0.1651 0.156 Uiso 1 1 calc R . .
H13C H -0.2586 0.4181 0.1146 0.156 Uiso 1 1 calc R . .
C14A C -0.0964(9) 0.4078(9) 0.1167(8) 0.065(6) Uani 1 1 d . . .
H14A H -0.0919 0.3939 0.1514 0.078 Uiso 1 1 calc R . .
C15A C -0.0481(8) 0.4239(7) 0.0385(7) 0.048(5) Uani 1 1 d . . .
C16A C 0.0103(9) 0.4178(6) 0.0084(7) 0.045(4) Uani 1 1 d . . .
C17A C 0.0053(9) 0.2746(7) 0.0395(8) 0.050(5) Uani 1 1 d . . .
H17A H 0.0221 0.2933 0.0122 0.059 Uiso 1 1 calc R . .
C18A C -0.0263(9) 0.2255(8) 0.0255(8) 0.054(5) Uani 1 1 d . . .
C19A C -0.0291(12) 0.2065(9) -0.0327(9) 0.082(7) Uani 1 1 d . . .
H19A H -0.0196 0.1697 -0.0328 0.122 Uiso 1 1 calc R . .
H19B H 0.0051 0.2248 -0.0498 0.122 Uiso 1 1 calc R . .
H19C H -0.0746 0.2130 -0.0522 0.122 Uiso 1 1 calc R . .
C20A C -0.0537(9) 0.1982(8) 0.0646(9) 0.058(5) Uani 1 1 d . . .
C21A C -0.0872(13) 0.1446(8) 0.0525(10) 0.092(8) Uani 1 1 d . . .
H21A H -0.1356 0.1463 0.0565 0.138 Uiso 1 1 calc R . .
H21B H -0.0643 0.1193 0.0773 0.138 Uiso 1 1 calc R . .
H21C H -0.0826 0.1346 0.0161 0.138 Uiso 1 1 calc R . .
C22A C -0.0474(9) 0.2186(8) 0.1184(8) 0.058(5) Uani 1 1 d . . .
C23A C -0.0752(12) 0.1949(8) 0.1624(8) 0.073(6) Uani 1 1 d . . .
H23A H -0.0991 0.1635 0.1563 0.088 Uiso 1 1 calc R . .
C24A C -0.0684(12) 0.2162(9) 0.2126(9) 0.082(7) Uani 1 1 d . . .
H24A H -0.0868 0.1986 0.2399 0.099 Uiso 1 1 calc R . .
C25A C -0.0327(11) 0.2660(8) 0.2250(8) 0.062(5) Uani 1 1 d . . .
C26A C -0.0238(11) 0.2894(9) 0.2774(8) 0.069(6) Uani 1 1 d . . .
C27A C -0.0546(14) 0.2651(10) 0.3267(9) 0.099(9) Uani 1 1 d . . .
H27A H -0.0194 0.2645 0.3578 0.149 Uiso 1 1 calc R . .
H27B H -0.0702 0.2302 0.3179 0.149 Uiso 1 1 calc R . .
H27C H -0.0933 0.2859 0.3344 0.149 Uiso 1 1 calc R . .
C28A C 0.0156(10) 0.3363(8) 0.2843(8) 0.059(5) Uani 1 1 d . . .
C29A C 0.0318(11) 0.3631(8) 0.3385(8) 0.072(6) Uani 1 1 d . . .
H29A H -0.0108 0.3731 0.3510 0.108 Uiso 1 1 calc R . .
H29B H 0.0596 0.3935 0.3349 0.108 Uiso 1 1 calc R . .
H29C H 0.0570 0.3395 0.3641 0.108 Uiso 1 1 calc R . .
C30A C 0.0397(9) 0.3575(7) 0.2383(7) 0.051(5) Uani 1 1 d . . .
H30A H 0.0660 0.3880 0.2435 0.061 Uiso 1 1 calc R . .
C31A C -0.0052(8) 0.2909(7) 0.1814(7) 0.048(5) Uani 1 1 d . . .
C32A C -0.0144(8) 0.2693(7) 0.1279(7) 0.042(4) Uani 1 1 d . . .
C1B C 0.2390(8) 0.6151(7) 0.0960(8) 0.050(5) Uani 1 1 d . . .
H1B H 0.2134 0.6068 0.1236 0.060 Uiso 1 1 calc R . .
C2B C 0.2097(9) 0.6496(6) 0.0561(9) 0.054(5) Uani 1 1 d . . .
C3B C 0.1392(9) 0.6749(8) 0.0636(9) 0.073(6) Uani 1 1 d . . .
H3B1 H 0.1445 0.7121 0.0659 0.109 Uiso 1 1 calc R . .
H3B2 H 0.1245 0.6620 0.0963 0.109 Uiso 1 1 calc R . .
H3B3 H 0.1049 0.6662 0.0333 0.109 Uiso 1 1 calc R . .
C4B C 0.2468(10) 0.6609(7) 0.0135(9) 0.062(5) Uani 1 1 d . . .
C5B C 0.2139(12) 0.6983(9) -0.0309(9) 0.086(7) Uani 1 1 d . . .
H5B1 H 0.1644 0.6933 -0.0368 0.130 Uiso 1 1 calc R . .
H5B2 H 0.2324 0.6911 -0.0639 0.130 Uiso 1 1 calc R . .
H5B3 H 0.2244 0.7336 -0.0200 0.130 Uiso 1 1 calc R . .
C6B C 0.3132(9) 0.6366(7) 0.0124(8) 0.051(5) Uani 1 1 d . . .
C7B C 0.3551(13) 0.6453(7) -0.0310(8) 0.066(6) Uani 1 1 d . . .
H7B H 0.3376 0.6662 -0.0602 0.079 Uiso 1 1 calc R . .
C8B C 0.4215(12) 0.6225(7) -0.0293(8) 0.065(6) Uani 1 1 d . . .
H8B H 0.4473 0.6281 -0.0575 0.078 Uiso 1 1 calc R . .
C9B C 0.4500(9) 0.5895(7) 0.0176(8) 0.052(5) Uani 1 1 d . . .
C10B C 0.5178(10) 0.5657(6) 0.0227(9) 0.056(6) Uani 1 1 d . . .
C11B C 0.5664(11) 0.5730(9) -0.0196(10) 0.088(8) Uani 1 1 d . . .
H11D H 0.6026 0.5972 -0.0062 0.133 Uiso 1 1 calc R . .
H11E H 0.5406 0.5865 -0.0523 0.133 Uiso 1 1 calc R . .
H11F H 0.5867 0.5400 -0.0268 0.133 Uiso 1 1 calc R . .
C12B C 0.5404(8) 0.5402(7) 0.0698(8) 0.047(5) Uani 1 1 d . . .
C13B C 0.6130(9) 0.5166(8) 0.0814(10) 0.081(8) Uani 1 1 d . . .
H13D H 0.6177 0.4894 0.0556 0.122 Uiso 1 1 calc R . .
H13E H 0.6200 0.5023 0.1173 0.122 Uiso 1 1 calc R . .
H13F H 0.6472 0.5432 0.0785 0.122 Uiso 1 1 calc R . .
C14B C 0.4962(9) 0.5335(7) 0.1102(8) 0.052(5) Uani 1 1 d . . .
H14B H 0.5125 0.5141 0.1408 0.062 Uiso 1 1 calc R . .
C15B C 0.4087(8) 0.5825(7) 0.0597(7) 0.041(4) Uani 1 1 d . . .
C16B C 0.3404(9) 0.6051(6) 0.0569(6) 0.038(4) Uani 1 1 d . . .
C17B C 0.3797(10) 0.6680(6) 0.1863(7) 0.047(4) Uani 1 1 d . . .
H17B H 0.3381 0.6734 0.1635 0.057 Uiso 1 1 calc R . .
C18B C 0.4176(11) 0.7122(7) 0.2083(8) 0.064(6) Uani 1 1 d . . .
C19B C 0.3846(13) 0.7660(7) 0.1943(9) 0.083(7) Uani 1 1 d . . .
H19D H 0.3858 0.7863 0.2267 0.124 Uiso 1 1 calc R . .
H19E H 0.3371 0.7615 0.1778 0.124 Uiso 1 1 calc R . .
H19F H 0.4102 0.7838 0.1695 0.124 Uiso 1 1 calc R . .
C20B C 0.4792(12) 0.7052(7) 0.2405(9) 0.073(7) Uani 1 1 d . . .
C21B C 0.5215(15) 0.7517(8) 0.2634(11) 0.126(12) Uani 1 1 d . . .
H21D H 0.5429 0.7679 0.2352 0.189 Uiso 1 1 calc R . .
H21E H 0.5569 0.7403 0.2917 0.189 Uiso 1 1 calc R . .
H21F H 0.4916 0.7764 0.2776 0.189 Uiso 1 1 calc R . .
C22B C 0.5033(11) 0.6519(7) 0.2536(8) 0.061(6) Uani 1 1 d . . .
C23B C 0.5683(13) 0.6389(8) 0.2873(9) 0.079(7) Uani 1 1 d . . .
H23B H 0.5973 0.6659 0.3014 0.095 Uiso 1 1 calc R . .
C24B C 0.5886(13) 0.5895(7) 0.2989(10) 0.094(9) Uani 1 1 d . . .
H24B H 0.6307 0.5832 0.3208 0.113 Uiso 1 1 calc R . .
C25B C 0.5452(10) 0.5455(6) 0.2776(8) 0.054(5) Uani 1 1 d . . .
C26B C 0.5638(11) 0.4918(7) 0.2888(8) 0.067(6) Uani 1 1 d . . .
C27B C 0.6321(12) 0.4756(8) 0.3226(10) 0.091(8) Uani 1 1 d . . .
H27D H 0.6271 0.4413 0.3372 0.137 Uiso 1 1 calc R . .
H27E H 0.6437 0.5000 0.3517 0.137 Uiso 1 1 calc R . .
H27F H 0.6684 0.4752 0.3002 0.137 Uiso 1 1 calc R . .
C28B C 0.5148(9) 0.4529(6) 0.2674(8) 0.054(5) Uani 1 1 d . . .
C29B C 0.5267(10) 0.3944(6) 0.2780(8) 0.057(5) Uani 1 1 d . . .
H29D H 0.4881 0.3750 0.2596 0.085 Uiso 1 1 calc R . .
H29E H 0.5309 0.3877 0.3162 0.085 Uiso 1 1 calc R . .
H29F H 0.5688 0.3838 0.2649 0.085 Uiso 1 1 calc R . .
C30B C 0.4540(9) 0.4685(6) 0.2338(7) 0.046(4) Uani 1 1 d . . .
H30B H 0.4236 0.4425 0.2192 0.055 Uiso 1 1 calc R . .
C31B C 0.4822(9) 0.5563(6) 0.2426(7) 0.045(4) Uani 1 1 d . . .
C32B C 0.4624(9) 0.6111(6) 0.2303(7) 0.043(4) Uani 1 1 d . . .
C1C C 0.2117(9) 0.2788(6) 0.2705(8) 0.053(5) Uani 1 1 d . . .
H1C H 0.2326 0.2915 0.2418 0.064 Uiso 1 1 calc R . .
C2C C 0.1646(9) 0.2361(7) 0.2598(8) 0.052(5) Uani 1 1 d . . .
C3C C 0.1508(11) 0.2131(8) 0.2029(8) 0.072(6) Uani 1 1 d . . .
H3C1 H 0.1671 0.2370 0.1778 0.108 Uiso 1 1 calc R . .
H3C2 H 0.1018 0.2075 0.1930 0.108 Uiso 1 1 calc R . .
H3C3 H 0.1750 0.1805 0.2021 0.108 Uiso 1 1 calc R . .
C4C C 0.1333(10) 0.2162(8) 0.3055(8) 0.059(5) Uani 1 1 d . . .
C5C C 0.0867(11) 0.1678(9) 0.2968(9) 0.086(7) Uani 1 1 d . . .
H5C1 H 0.1152 0.1371 0.2969 0.128 Uiso 1 1 calc R . .
H5C2 H 0.0571 0.1705 0.2627 0.128 Uiso 1 1 calc R . .
H5C3 H 0.0586 0.1654 0.3255 0.128 Uiso 1 1 calc R . .
C6C C 0.1503(9) 0.2404(8) 0.3568(8) 0.056(5) Uani 1 1 d . . .
C7C C 0.1249(10) 0.2244(8) 0.4053(9) 0.065(6) Uani 1 1 d . . .
H7C H 0.0940 0.1965 0.4035 0.079 Uiso 1 1 calc R . .
C8C C 0.1439(10) 0.2483(8) 0.4539(9) 0.066(6) Uani 1 1 d . . .
H8C H 0.1279 0.2344 0.4843 0.079 Uiso 1 1 calc R . .
C9C C 0.1874(9) 0.2938(8) 0.4604(7) 0.055(5) Uani 1 1 d . . .
C10C C 0.2070(11) 0.3199(9) 0.5094(8) 0.067(6) Uani 1 1 d . . .
C11C C 0.1762(12) 0.3041(11) 0.5598(8) 0.097(9) Uani 1 1 d . . .
H11G H 0.1285 0.3153 0.5564 0.146 Uiso 1 1 calc R . .
H11H H 0.2022 0.3201 0.5910 0.146 Uiso 1 1 calc R . .
H11I H 0.1783 0.2668 0.5637 0.146 Uiso 1 1 calc R . .
C12C C 0.2509(12) 0.3634(9) 0.5096(8) 0.071(6) Uani 1 1 d . . .
C13C C 0.2738(15) 0.3953(11) 0.5601(10) 0.118(11) Uani 1 1 d . . .
H13G H 0.2344 0.4136 0.5703 0.177 Uiso 1 1 calc R . .
H13H H 0.3086 0.4201 0.5531 0.177 Uiso 1 1 calc R . .
H13I H 0.2928 0.3726 0.5890 0.177 Uiso 1 1 calc R . .
C14C C 0.2739(10) 0.3778(8) 0.4603(8) 0.065(6) Uani 1 1 d . . .
H14C H 0.3023 0.4071 0.4607 0.078 Uiso 1 1 calc R . .
C15C C 0.2155(8) 0.3112(7) 0.4135(7) 0.045(4) Uani 1 1 d . . .
C16C C 0.1973(8) 0.2840(7) 0.3622(7) 0.045(4) Uani 1 1 d . . .
C17C C 0.3883(11) 0.2696(7) 0.3728(9) 0.069(6) Uani 1 1 d . . .
H17C H 0.3509 0.2495 0.3571 0.082 Uiso 1 1 calc R . .
C18C C 0.4497(13) 0.2431(9) 0.3977(11) 0.088(8) Uani 1 1 d . . .
C19C C 0.4485(15) 0.1836(9) 0.3983(13) 0.122(11) Uani 1 1 d . . .
H19G H 0.4864 0.1704 0.3814 0.182 Uiso 1 1 calc R . .
H19H H 0.4053 0.1714 0.3789 0.182 Uiso 1 1 calc R . .
H19I H 0.4532 0.1715 0.4350 0.182 Uiso 1 1 calc R . .
C20C C 0.5054(12) 0.2733(9) 0.4204(10) 0.086(8) Uani 1 1 d . . .
C21C C 0.5743(14) 0.2481(11) 0.4476(12) 0.121(10) Uani 1 1 d . . .
H21G H 0.6130 0.2639 0.4337 0.181 Uiso 1 1 calc R . .
H21H H 0.5736 0.2114 0.4400 0.181 Uiso 1 1 calc R . .
H21I H 0.5791 0.2534 0.4861 0.181 Uiso 1 1 calc R . .
C22C C 0.4993(11) 0.3281(10) 0.4183(9) 0.079(7) Uani 1 1 d . . .
C23C C 0.5532(14) 0.3635(11) 0.4425(10) 0.098(8) Uani 1 1 d . . .
H23C H 0.5945 0.3494 0.4601 0.118 Uiso 1 1 calc R . .
C24C C 0.5460(12) 0.4177(11) 0.4405(10) 0.097(8) Uani 1 1 d . . .
H24C H 0.5825 0.4385 0.4565 0.116 Uiso 1 1 calc R . .
C25C C 0.4830(11) 0.4421(8) 0.4141(9) 0.070(6) Uani 1 1 d . . .
C26C C 0.4727(11) 0.4970(9) 0.4073(8) 0.069(6) Uani 1 1 d . . .
C27C C 0.5303(12) 0.5372(9) 0.4304(10) 0.099(9) Uani 1 1 d . . .
H27G H 0.5092 0.5705 0.4350 0.148 Uiso 1 1 calc R . .
H27H H 0.5636 0.5406 0.4056 0.148 Uiso 1 1 calc R . .
H27I H 0.5533 0.5250 0.4647 0.148 Uiso 1 1 calc R . .
C28C C 0.4088(11) 0.5156(7) 0.3791(8) 0.063(5) Uani 1 1 d . . .
C29C C 0.3928(11) 0.5728(8) 0.3713(10) 0.077(7) Uani 1 1 d . . .
H29G H 0.3970 0.5897 0.4059 0.116 Uiso 1 1 calc R . .
H29H H 0.3462 0.5770 0.3529 0.116 Uiso 1 1 calc R . .
H29I H 0.4250 0.5882 0.3500 0.116 Uiso 1 1 calc R . .
C30C C 0.3572(9) 0.4788(6) 0.3605(8) 0.053(5) Uani 1 1 d . . .
H30C H 0.3144 0.4909 0.3435 0.063 Uiso 1 1 calc R . .
C31C C 0.4273(10) 0.4089(7) 0.3911(7) 0.053(5) Uani 1 1 d . . .
C32C C 0.4363(10) 0.3510(8) 0.3945(8) 0.062(5) Uani 1 1 d . . .
C1D C 0.1012(9) 0.5855(8) 0.2117(8) 0.057(5) Uani 1 1 d . . .
C2D C 0.1702(10) 0.5650(8) 0.3211(8) 0.060(5) Uiso 1 1 d . . .
C3D C 0.0432(11) 0.5054(9) 0.2807(10) 0.081(7) Uani 1 1 d . . .
C4D C 0.2314(8) 0.5348(6) 0.2245(7) 0.036(4) Uani 1 1 d . . .
C5D C 0.1075(8) 0.4705(7) 0.1885(7) 0.041(4) Uani 1 1 d . . .
C6D C 0.1848(9) 0.4552(8) 0.2933(7) 0.046(4) Uani 1 1 d . . .
C1E C 0.3224(8) 0.2669(6) 0.1466(7) 0.046(4) Uani 1 1 d . . .
C2E C 0.3151(9) 0.3312(7) 0.0505(9) 0.051(5) Uani 1 1 d . . .
C3E C 0.4311(11) 0.3477(6) 0.1380(7) 0.052(5) Uani 1 1 d . . .
C4E C 0.3239(7) 0.4274(6) 0.1249(6) 0.028(3) Uani 1 1 d . . .
C5E C 0.3277(8) 0.3594(6) 0.2177(8) 0.038(4) Uani 1 1 d . . .
C6E C 0.2156(10) 0.3445(5) 0.1294(7) 0.042(4) Uani 1 1 d . . .
C1S C 0.084(3) 0.444(2) 0.466(2) 0.21(2) Uiso 1 1 d . . .
N1S N 0.069(3) 0.415(3) 0.508(3) 0.34(3) Uiso 1 1 d . . .
C1T C 0.134(2) 0.4808(17) 0.4297(18) 0.184(17) Uiso 1 1 d . . .
C4 C 0.499(2) 0.2924(16) 0.5722(16) 0.158(14) Uiso 1 1 d . . .
C9 C 0.563(2) 0.2947(18) 0.5833(18) 0.181(16) Uiso 1 1 d . . .
C3 C 0.699(2) 0.4761(15) 0.5088(15) 0.139(12) Uiso 1 1 d . . .
N12 N 0.428(2) 0.2825(17) 0.5486(17) 0.227(17) Uiso 1 1 d . . .
C1 C 0.239(3) 0.062(3) 0.278(3) 0.28(3) Uiso 1 1 d . . .
C16 C 0.290(4) 0.128(3) 0.295(3) 0.36(4) Uiso 1 1 d . . .
C18 C 0.743(9) 0.496(7) 0.503(7) 0.68(12) Uiso 1 1 d . . .
N3 N 0.284(2) 0.8335(16) -0.0583(17) 0.220(16) Uiso 1 1 d . . .
C8 C 0.229(3) 0.826(2) 0.100(3) 0.25(3) Uiso 1 1 d . . .
N18 N 0.173(4) 0.057(3) 0.178(3) 0.45(4) Uiso 1 1 d . . .
N30 N 0.729(4) 0.397(4) 0.507(4) 0.47(5) Uiso 1 1 d . . .
C39 C 0.258(4) 0.820(3) 0.054(4) 0.36(4) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1D Os1 C6D 174.3(7) . . ?
C1D Os1 C2D 89.7(8) . . ?
C6D Os1 C2D 90.0(7) . . ?
C1D Os1 C5D 93.2(7) . . ?
C6D Os1 C5D 87.1(6) . . ?
C2D Os1 C5D 177.0(7) . . ?
C1D Os1 C4D 85.7(6) . . ?
C6D Os1 C4D 88.5(6) . . ?
C2D Os1 C4D 90.3(7) . . ?
C5D Os1 C4D 90.3(6) . . ?
C1D Os1 C3D 92.7(8) . . ?
C6D Os1 C3D 93.1(8) . . ?
C2D Os1 C3D 90.7(9) . . ?
C5D Os1 C3D 88.7(8) . . ?
C4D Os1 C3D 178.1(8) . . ?
C1E Os2 C3E 92.0(6) . . ?
C1E Os2 C4E 176.6(7) . . ?
C3E Os2 C4E 88.6(6) . . ?
C1E Os2 C6E 87.0(6) . . ?
C3E Os2 C6E 179.0(6) . . ?
C4E Os2 C6E 92.4(5) . . ?
C1E Os2 C2E 88.3(7) . . ?
C3E Os2 C2E 89.6(7) . . ?
C4E Os2 C2E 95.1(6) . . ?
C6E Os2 C2E 90.6(6) . . ?
C1E Os2 C5E 89.5(6) . . ?
C3E Os2 C5E 92.6(7) . . ?
C4E Os2 C5E 87.1(6) . . ?
C6E Os2 C5E 87.1(6) . . ?
C2E Os2 C5E 176.9(6) . . ?
N6E Ni1 N5D 89.4(6) . . ?
N6E Ni1 N4A 96.5(5) . . ?
N5D Ni1 N4A 91.8(6) . . ?
N6E Ni1 N2A 168.1(6) . . ?
N5D Ni1 N2A 90.4(6) . . ?
N4A Ni1 N2A 95.4(6) . . ?
N6E Ni1 N3A 94.6(5) . . ?
N5D Ni1 N3A 169.7(6) . . ?
N4A Ni1 N3A 78.3(6) . . ?
N2A Ni1 N3A 87.7(5) . . ?
N6E Ni1 N1A 90.4(5) . . ?
N5D Ni1 N1A 96.4(5) . . ?
N4A Ni1 N1A 169.3(5) . . ?
N2A Ni1 N1A 77.8(6) . . ?
N3A Ni1 N1A 93.1(5) . . ?
N4D Ni2 N2B 175.0(5) . . ?
N4D Ni2 N4B 94.3(5) . . ?
N2B Ni2 N4B 90.7(5) . . ?
N4D Ni2 N4E 90.6(5) . . ?
N2B Ni2 N4E 89.1(5) . . ?
N4B Ni2 N4E 95.1(5) . . ?
N4D Ni2 N1B 95.9(5) . . ?
N2B Ni2 N1B 79.1(5) . . ?
N4B Ni2 N1B 163.9(5) . . ?
N4E Ni2 N1B 97.1(5) . . ?
N4D Ni2 N3B 93.3(5) . . ?
N2B Ni2 N3B 87.5(5) . . ?
N4B Ni2 N3B 78.0(5) . . ?
N4E Ni2 N3B 172.3(5) . . ?
N1B Ni2 N3B 89.1(5) . . ?
N6D Ni3 N5E 92.1(5) . . ?
N6D Ni3 N3C 171.6(6) . . ?
N5E Ni3 N3C 91.3(6) . . ?
N6D Ni3 N4C 93.3(5) . . ?
N5E Ni3 N4C 92.7(5) . . ?
N3C Ni3 N4C 78.8(6) . . ?
N6D Ni3 N1C 92.6(5) . . ?
N5E Ni3 N1C 91.7(6) . . ?
N3C Ni3 N1C 95.0(6) . . ?
N4C Ni3 N1C 172.5(5) . . ?
N6D Ni3 N2C 93.0(5) . . ?
N5E Ni3 N2C 169.6(6) . . ?
N3C Ni3 N2C 84.9(6) . . ?
N4C Ni3 N2C 96.1(5) . . ?
N1C Ni3 N2C 79.1(6) . . ?
C1A N1A C16A 116.1(14) . . ?
C1A N1A Ni1 129.6(11) . . ?
C16A N1A Ni1 114.2(11) . . ?
C14A N2A C15A 117.5(16) . . ?
C14A N2A Ni1 128.0(13) . . ?
C15A N2A Ni1 114.5(11) . . ?
C17A N3A C32A 117.4(15) . . ?
C17A N3A Ni1 129.5(12) . . ?
C32A N3A Ni1 113.0(11) . . ?
C30A N4A C31A 115.7(15) . . ?
C30A N4A Ni1 129.9(12) . . ?
C31A N4A Ni1 114.3(12) . . ?
C1B N1B C16B 117.8(14) . . ?
C1B N1B Ni2 128.3(12) . . ?
C16B N1B Ni2 113.5(10) . . ?
C14B N2B C15B 118.0(15) . . ?
C14B N2B Ni2 128.8(13) . . ?
C15B N2B Ni2 113.2(10) . . ?
C32B N3B C17B 117.5(13) . . ?
C32B N3B Ni2 113.7(9) . . ?
C17B N3B Ni2 128.3(12) . . ?
C31B N4B C30B 116.0(14) . . ?
C31B N4B Ni2 113.6(10) . . ?
C30B N4B Ni2 129.0(10) . . ?
C1C N1C C16C 119.2(15) . . ?
C1C N1C Ni3 127.7(12) . . ?
C16C N1C Ni3 113.0(11) . . ?
C14C N2C C15C 117.5(16) . . ?
C14C N2C Ni3 129.6(13) . . ?
C15C N2C Ni3 112.8(12) . . ?
C17C N3C C32C 117.4(17) . . ?
C17C N3C Ni3 128.5(14) . . ?
C32C N3C Ni3 114.0(12) . . ?
C31C N4C C30C 119.0(15) . . ?
C31C N4C Ni3 114.3(11) . . ?
C30C N4C Ni3 126.6(12) . . ?
C4D N4D Ni2 164.4(13) . . ?
C5D N5D Ni1 161.9(13) . . ?
C6D N6D Ni3 163.3(13) . . ?
C4E N4E Ni2 158.8(12) . . ?
C5E N5E Ni3 162.5(14) . . ?
C6E N6E Ni1 158.6(13) . . ?
N1A C1A C2A 125.1(16) . . ?
C4A C2A C1A 116.9(17) . . ?
C4A C2A C3A 125.1(17) . . ?
C1A C2A C3A 118.0(16) . . ?
C6A C4A C2A 118.9(16) . . ?
C6A C4A C5A 121.9(16) . . ?
C2A C4A C5A 119.3(18) . . ?
C4A C6A C16A 119.7(15) . . ?
C4A C6A C7A 123.0(17) . . ?
C16A C6A C7A 117.3(18) . . ?
C8A C7A C6A 124(2) . . ?
C7A C8A C9A 122.0(18) . . ?
C15A C9A C10A 120.9(19) . . ?
C15A C9A C8A 115.9(17) . . ?
C10A C9A C8A 123.2(18) . . ?
C9A C10A C12A 119.4(18) . . ?
C9A C10A C11A 121(2) . . ?
C12A C10A C11A 120(2) . . ?
C10A C12A C14A 115.4(18) . . ?
C10A C12A C13A 128(2) . . ?
C14A C12A C13A 117(2) . . ?
N2A C14A C12A 124.6(19) . . ?
N2A C15A C9A 122.1(17) . . ?
N2A C15A C16A 117.4(15) . . ?
C9A C15A C16A 120.5(17) . . ?
N1A C16A C6A 123.3(15) . . ?
N1A C16A C15A 116.0(15) . . ?
C6A C16A C15A 120.7(16) . . ?
N3A C17A C18A 125.0(17) . . ?
C20A C18A C17A 118.4(18) . . ?
C20A C18A C19A 123.5(19) . . ?
C17A C18A C19A 118.2(18) . . ?
C18A C20A C22A 119.6(18) . . ?
C18A C20A C21A 121(2) . . ?
C22A C20A C21A 119.4(19) . . ?
C23A C22A C20A 125.2(18) . . ?
C23A C22A C32A 117.6(18) . . ?
C20A C22A C32A 117.1(17) . . ?
C24A C23A C22A 122.8(19) . . ?
C23A C24A C25A 121.9(18) . . ?
C26A C25A C31A 120.2(17) . . ?
C26A C25A C24A 123.5(18) . . ?
C31A C25A C24A 116.3(17) . . ?
C25A C26A C28A 117.3(17) . . ?
C25A C26A C27A 122.8(19) . . ?
C28A C26A C27A 119.9(19) . . ?
C30A C28A C26A 117.5(17) . . ?
C30A C28A C29A 120.4(17) . . ?
C26A C28A C29A 122.1(17) . . ?
N4A C30A C28A 127.1(16) . . ?
N4A C31A C32A 116.1(15) . . ?
N4A C31A C25A 121.9(17) . . ?
C32A C31A C25A 121.9(16) . . ?
N3A C32A C31A 118.0(15) . . ?
N3A C32A C22A 122.5(16) . . ?
C31A C32A C22A 119.3(16) . . ?
N1B C1B C2B 124.3(17) . . ?
C1B C2B C4B 118.3(17) . . ?
C1B C2B C3B 117.3(18) . . ?
C4B C2B C3B 124.4(17) . . ?
C2B C4B C6B 119.1(17) . . ?
C2B C4B C5B 118.3(18) . . ?
C6B C4B C5B 122.5(19) . . ?
C16B C6B C4B 117.9(17) . . ?
C16B C6B C7B 119.0(17) . . ?
C4B C6B C7B 123.0(19) . . ?
C8B C7B C6B 121.2(19) . . ?
C7B C8B C9B 119.6(19) . . ?
C15B C9B C10B 119.0(18) . . ?
C15B C9B C8B 118.0(18) . . ?
C10B C9B C8B 122.9(18) . . ?
C12B C10B C9B 117.3(16) . . ?
C12B C10B C11B 120.1(19) . . ?
C9B C10B C11B 122(2) . . ?
C10B C12B C14B 121.0(16) . . ?
C10B C12B C13B 122.1(18) . . ?
C14B C12B C13B 116.9(18) . . ?
N2B C14B C12B 122.8(18) . . ?
N2B C15B C9B 121.6(16) . . ?
N2B C15B C16B 116.7(14) . . ?
C9B C15B C16B 121.7(16) . . ?
N1B C16B C6B 122.2(15) . . ?
N1B C16B C15B 117.2(14) . . ?
C6B C16B C15B 120.5(15) . . ?
N3B C17B C18B 123.0(17) . . ?
C20B C18B C17B 119.3(16) . . ?
C20B C18B C19B 123.9(17) . . ?
C17B C18B C19B 116.8(18) . . ?
C18B C20B C22B 119.0(16) . . ?
C18B C20B C21B 120.3(18) . . ?
C22B C20B C21B 120.7(18) . . ?
C32B C22B C23B 117.9(16) . . ?
C32B C22B C20B 117.4(17) . . ?
C23B C22B C20B 124.6(16) . . ?
C24B C23B C22B 123.0(18) . . ?
C23B C24B C25B 121(2) . . ?
C31B C25B C26B 118.3(15) . . ?
C31B C25B C24B 118.3(15) . . ?
C26B C25B C24B 123.4(17) . . ?
C28B C26B C25B 117.3(16) . . ?
C28B C26B C27B 119.9(16) . . ?
C25B C26B C27B 122.9(17) . . ?
C30B C28B C26B 118.9(15) . . ?
C30B C28B C29B 118.4(15) . . ?
C26B C28B C29B 122.7(16) . . ?
N4B C30B C28B 125.0(15) . . ?
N4B C31B C25B 124.3(14) . . ?
N4B C31B C32B 116.5(14) . . ?
C25B C31B C32B 119.2(14) . . ?
N3B C32B C22B 123.7(15) . . ?
N3B C32B C31B 115.6(13) . . ?
C22B C32B C31B 120.7(16) . . ?
N1C C1C C2C 124.8(17) . . ?
C1C C2C C4C 116.6(17) . . ?
C1C C2C C3C 119.5(17) . . ?
C4C C2C C3C 123.8(16) . . ?
C6C C4C C2C 119.0(16) . . ?
C6C C4C C5C 122.5(18) . . ?
C2C C4C C5C 118.4(18) . . ?
C7C C6C C4C 125.2(18) . . ?
C7C C6C C16C 115.7(18) . . ?
C4C C6C C16C 119.1(17) . . ?
C8C C7C C6C 122.9(19) . . ?
C7C C8C C9C 123.1(18) . . ?
C10C C9C C8C 124.8(18) . . ?
C10C C9C C15C 118.6(17) . . ?
C8C C9C C15C 116.4(18) . . ?
C9C C10C C12C 118.2(18) . . ?
C9C C10C C11C 120.3(18) . . ?
C12C C10C C11C 121.3(19) . . ?
C10C C12C C14C 118.1(18) . . ?
C10C C12C C13C 122.5(19) . . ?
C14C C12C C13C 119(2) . . ?
N2C C14C C12C 125.3(18) . . ?
N2C C15C C9C 122.2(17) . . ?
N2C C15C C16C 117.8(15) . . ?
C9C C15C C16C 120.0(15) . . ?
N1C C16C C6C 121.2(17) . . ?
N1C C16C C15C 117.2(15) . . ?
C6C C16C C15C 121.6(15) . . ?
N3C C17C C18C 124(2) . . ?
C20C C18C C17C 118(2) . . ?
C20C C18C C19C 125(2) . . ?
C17C C18C C19C 118(2) . . ?
C18C C20C C22C 119(2) . . ?
C18C C20C C21C 121(2) . . ?
C22C C20C C21C 120(2) . . ?
C32C C22C C20C 120(2) . . ?
C32C C22C C23C 117(2) . . ?
C20C C22C C23C 124(2) . . ?
C24C C23C C22C 123(2) . . ?
C23C C24C C25C 121(2) . . ?
C31C C25C C26C 117.0(18) . . ?
C31C C25C C24C 117.8(19) . . ?
C26C C25C C24C 125(2) . . ?
C28C C26C C25C 119.2(18) . . ?
C28C C26C C27C 119(2) . . ?
C25C C26C C27C 121(2) . . ?
C26C C28C C30C 118.1(18) . . ?
C26C C28C C29C 122.7(18) . . ?
C30C C28C C29C 119.1(19) . . ?
N4C C30C C28C 123.0(17) . . ?
N4C C31C C25C 123.6(17) . . ?
N4C C31C C32C 116.9(15) . . ?
C25C C31C C32C 119.5(17) . . ?
N3C C32C C22C 122.4(19) . . ?
N3C C32C C31C 115.8(16) . . ?
C22C C32C C31C 121.7(19) . . ?
N1D C1D Os1 177.9(17) . . ?
N2D C2D Os1 173.2(19) . . ?
N3D C3D Os1 179(3) . . ?
N4D C4D Os1 177.8(15) . . ?
N5D C5D Os1 174.1(14) . . ?
N6D C6D Os1 173.6(14) . . ?
N1E C1E Os2 176.9(15) . . ?
N2E C2E Os2 176.6(17) . . ?
N3E C3E Os2 178.8(18) . . ?
N4E C4E Os2 170.4(12) . . ?
N5E C5E Os2 176.4(14) . . ?
N6E C6E Os2 179.6(17) . . ?
N1S C1S C1T 157(5) . . ?
C9 C4 N12 167(5) . . ?
C18 C3 N30 104(10) . . ?
C16 C1 N18 114(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1D 2.06(2) . ?
Os1 C6D 2.06(2) . ?
Os1 C2D 2.07(2) . ?
Os1 C5D 2.08(2) . ?
Os1 C4D 2.080(17) . ?
Os1 C3D 2.082(18) . ?
Os2 C1E 2.070(17) . ?
Os2 C3E 2.08(2) . ?
Os2 C4E 2.079(15) . ?
Os2 C6E 2.08(2) . ?
Os2 C2E 2.09(2) . ?
Os2 C5E 2.12(2) . ?
Ni1 N6E 2.013(14) . ?
Ni1 N5D 2.065(17) . ?
Ni1 N4A 2.101(16) . ?
Ni1 N2A 2.112(15) . ?
Ni1 N3A 2.148(14) . ?
Ni1 N1A 2.146(13) . ?
Ni2 N4D 2.055(14) . ?
Ni2 N2B 2.104(14) . ?
Ni2 N4B 2.108(13) . ?
Ni2 N4E 2.112(13) . ?
Ni2 N1B 2.119(13) . ?
Ni2 N3B 2.138(12) . ?
Ni3 N6D 2.036(15) . ?
Ni3 N5E 2.077(16) . ?
Ni3 N3C 2.108(15) . ?
Ni3 N4C 2.116(13) . ?
Ni3 N1C 2.133(14) . ?
Ni3 N2C 2.155(14) . ?
N1A C1A 1.35(2) . ?
N1A C16A 1.36(2) . ?
N2A C14A 1.35(2) . ?
N2A C15A 1.36(2) . ?
N3A C17A 1.33(2) . ?
N3A C32A 1.35(2) . ?
N4A C30A 1.34(2) . ?
N4A C31A 1.39(2) . ?
N1B C1B 1.36(2) . ?
N1B C16B 1.363(19) . ?
N2B C14B 1.33(2) . ?
N2B C15B 1.39(2) . ?
N3B C32B 1.36(2) . ?
N3B C17B 1.36(2) . ?
N4B C31B 1.36(2) . ?
N4B C30B 1.367(19) . ?
N1C C1C 1.33(2) . ?
N1C C16C 1.39(2) . ?
N2C C14C 1.30(2) . ?
N2C C15C 1.37(2) . ?
N3C C17C 1.36(2) . ?
N3C C32C 1.35(2) . ?
N4C C31C 1.32(2) . ?
N4C C30C 1.36(2) . ?
N1D C1D 1.21(2) . ?
N2D C2D 1.14(2) . ?
N3D C3D 1.15(2) . ?
N4D C4D 1.129(18) . ?
N5D C5D 1.20(2) . ?
N6D C6D 1.19(2) . ?
N1E C1E 1.18(2) . ?
N2E C2E 1.18(2) . ?
N3E C3E 1.17(2) . ?
N4E C4E 1.186(18) . ?
N5E C5E 1.12(2) . ?
N6E C6E 1.16(2) . ?
C1A C2A 1.44(2) . ?
C2A C4A 1.41(2) . ?
C2A C3A 1.53(3) . ?
C4A C6A 1.40(3) . ?
C4A C5A 1.54(3) . ?
C6A C16A 1.42(2) . ?
C6A C7A 1.43(2) . ?
C7A C8A 1.30(3) . ?
C8A C9A 1.51(3) . ?
C9A C15A 1.40(2) . ?
C9A C10A 1.39(3) . ?
C10A C12A 1.42(3) . ?
C10A C11A 1.52(3) . ?
C12A C14A 1.46(3) . ?
C12A C13A 1.49(3) . ?
C15A C16A 1.45(2) . ?
C17A C18A 1.42(2) . ?
C18A C20A 1.37(3) . ?
C18A C19A 1.53(3) . ?
C20A C22A 1.43(3) . ?
C20A C21A 1.53(3) . ?
C22A C23A 1.42(3) . ?
C22A C32A 1.45(2) . ?
C23A C24A 1.36(3) . ?
C24A C25A 1.47(3) . ?
C25A C26A 1.43(3) . ?
C25A C31A 1.43(2) . ?
C26A C28A 1.42(3) . ?
C26A C27A 1.57(3) . ?
C28A C30A 1.41(2) . ?
C28A C29A 1.51(3) . ?
C31A C32A 1.43(2) . ?
C1B C2B 1.39(2) . ?
C2B C4B 1.40(3) . ?
C2B C3B 1.55(3) . ?
C4B C6B 1.44(3) . ?
C4B C5B 1.53(3) . ?
C6B C16B 1.42(2) . ?
C6B C7B 1.46(3) . ?
C7B C8B 1.41(3) . ?
C8B C9B 1.49(3) . ?
C9B C15B 1.42(2) . ?
C9B C10B 1.44(3) . ?
C10B C12B 1.36(3) . ?
C10B C11B 1.52(2) . ?
C12B C14B 1.42(2) . ?
C12B C13B 1.52(3) . ?
C15B C16B 1.44(2) . ?
C17B C18B 1.42(2) . ?
C18B C20B 1.35(3) . ?
C18B C19B 1.54(3) . ?
C20B C22B 1.46(3) . ?
C20B C21B 1.51(3) . ?
C22B C32B 1.39(2) . ?
C22B C23B 1.45(3) . ?
C23B C24B 1.34(3) . ?
C24B C25B 1.46(2) . ?
C25B C31B 1.43(2) . ?
C25B C26B 1.44(2) . ?
C26B C28B 1.43(2) . ?
C26B C27B 1.52(3) . ?
C28B C30B 1.40(2) . ?
C28B C29B 1.53(2) . ?
C31B C32B 1.48(2) . ?
C1C C2C 1.43(2) . ?
C2C C4C 1.46(3) . ?
C2C C3C 1.53(3) . ?
C4C C6C 1.42(3) . ?
C4C C5C 1.53(3) . ?
C6C C7C 1.43(3) . ?
C6C C16C 1.44(2) . ?
C7C C8C 1.36(3) . ?
C8C C9C 1.44(3) . ?
C9C C10C 1.40(3) . ?
C9C C15C 1.43(2) . ?
C10C C12C 1.40(3) . ?
C10C C11C 1.52(3) . ?
C12C C14C 1.41(3) . ?
C12C C13C 1.52(3) . ?
C15C C16C 1.46(2) . ?
C17C C18C 1.43(3) . ?
C18C C20C 1.38(3) . ?
C18C C19C 1.52(3) . ?
C20C C22C 1.41(3) . ?
C20C C21C 1.55(3) . ?
C22C C32C 1.41(3) . ?
C22C C23C 1.45(3) . ?
C23C C24C 1.40(3) . ?
C24C C25C 1.45(3) . ?
C25C C31C 1.43(3) . ?
C25C C26C 1.43(3) . ?
C26C C28C 1.42(3) . ?
C26C C27C 1.57(3) . ?
C28C C30C 1.40(2) . ?
C28C C29C 1.51(3) . ?
C31C C32C 1.49(3) . ?
C1S N1S 1.36(7) . ?
C1S C1T 1.70(6) . ?
C4 C9 1.23(5) . ?
C4 N12 1.45(5) . ?
C3 C18 1.00(17) . ?
C3 N30 2.10(10) . ?
C1 C16 1.97(9) . ?
C1 N18 2.64(10) . ?
C8 C39 1.37(9) . ?
