#------------------------------------------------------------------------------
#$Date: 2017-09-22 11:58:33 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/16/4321608.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_4321608
loop_
_publ_author_name
'Juan M. Clemente-Juan'
'Benoît Chansou'
'Bruno Donnadieu'
'Jean-Pierre Tuchagues'
_publ_contact_author             ' J.P.Tuchagues'
_publ_contact_author_email       tuchague@lcctoul.lcc-toulouse.fr
_publ_contact_author_fax         '(33) (0) 5 61 55 20 03 '
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of the Low-Symmetry
 Tetranuclear Cubane-like Nickel Complex
 [Ni4(pypentO)(pym)(μ3-OH)2(μ-Oac)2(NCS)2(OH2)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5515
_journal_page_last               5519
_journal_paper_doi               10.1021/ic0005442
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C61 H88 N14 Ni8 O25.5 S4'
_chemical_formula_weight         2023.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 110.619(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9375(14)
_cell_length_b                   20.6604(18)
_cell_length_c                   16.6684(19)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     4492.3(9)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75
Stoe and Cie, Darmstadt, Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75
Stoe and Cie, Darmstadt, Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75
Stoe and Cie, Darmstadt, Germany
;
_computing_molecular_graphics
;
Zsolnai,L.(1997). ZORTEP.Molecular Graphics Program.
University of Heidelberg, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G.,
Guagliardi A., Burla M.C., Polidori, G.  & Camalli, M. (1994) SIR92 - a
program for automatic solution of crystal structures by direct methods.
J. Appl. Cryst. (27), 435
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. 
Stoe and Cie, Darmstadt, Germany
;
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29349
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.784
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                10049
_reflns_number_total             11209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005442.cif
_cod_data_source_block           C61H88N14O25.5S4N8
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum data item value by changing it from
 'C61 H88 N14 Ni8 O25.5 S4' to 'C61 H88 N14 Ni8 O25.5 S4'.

 Antanas Vaitkus,
 2017-09-22

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4492.3(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        C61H88N14O25.5S4N8
_cod_database_code               4321608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.14067(7) 0.28607(5) 0.17547(6) 0.0414(3) Uani 1 1 d . . .
Ni2A Ni 0.11426(7) 0.42506(5) 0.15904(6) 0.0375(2) Uani 1 1 d . . .
Ni3A Ni -0.08420(7) 0.33866(4) 0.07459(5) 0.0339(2) Uani 1 1 d . . .
Ni4A Ni -0.00321(7) 0.34934(4) 0.26527(5) 0.0308(2) Uani 1 1 d . . .
S1A1 S -0.2481(11) 0.5152(3) -0.0732(7) 0.081(3) Uani 0.30 1 d P . .
S1A2 S -0.3245(4) 0.4864(3) -0.1094(3) 0.1018(16) Uani 0.70 1 d P . .
S2A S 0.09858(19) 0.22565(11) 0.52778(13) 0.0565(6) Uani 1 1 d . . .
O1A O 0.0668(3) 0.3476(3) 0.0762(3) 0.0383(12) Uani 1 1 d . . .
O2A O 0.2881(4) 0.3143(4) 0.1802(3) 0.0534(15) Uani 1 1 d . . .
O3A O 0.2652(4) 0.4205(3) 0.1681(3) 0.0493(14) Uani 1 1 d . . .
O4A O -0.0333(3) 0.4116(2) 0.1619(3) 0.0298(12) Uani 1 1 d . . .
O5A O -0.2193(4) 0.3260(2) 0.0987(3) 0.0384(12) Uani 1 1 d . . .
O6A O -0.1581(4) 0.3297(2) 0.2429(3) 0.0349(12) Uani 1 1 d . . .
O7A O 0.1404(4) 0.3601(3) 0.2565(3) 0.0372(13) Uani 1 1 d D . .
H7A H 0.168(6) 0.350(5) 0.289(4) 0.045 Uiso 1 1 d D . .
O8A O -0.0080(4) 0.2791(3) 0.1761(3) 0.0357(12) Uani 1 1 d D . .
H8A H -0.039(5) 0.228(2) 0.174(4) 0.043 Uiso 1 1 d D . .
O9A O -0.1314(4) 0.2586(3) -0.0065(3) 0.0457(15) Uani 1 1 d D . .
H9AA H -0.118(7) 0.256(4) -0.048(4) 0.055 Uiso 1 1 d D . .
H9AB H -0.189(5) 0.258(4) -0.037(5) 0.055 Uiso 1 1 d D . .
N1A N 0.1970(5) 0.2111(4) 0.2600(4) 0.0459(17) Uani 1 1 d . . .
N2A N 0.1203(7) 0.2108(4) 0.0852(5) 0.062(2) Uani 1 1 d . . .
H2A H 0.053(8) 0.192(5) 0.075(6) 0.074 Uiso 1 1 d . . .
N3A N 0.0718(6) 0.4881(4) 0.0534(4) 0.0506(18) Uani 1 1 d . . .
H3A H -0.020(7) 0.490(4) 0.031(5) 0.061 Uiso 1 1 d . . .
N4A N 0.1434(5) 0.5126(3) 0.2242(4) 0.0403(16) Uani 1 1 d . . .
N5A N -0.0239(4) 0.4362(3) 0.3207(4) 0.0341(14) Uani 1 1 d . . .
N6A N -0.1602(5) 0.4041(4) -0.0195(4) 0.0476(18) Uani 1 1 d . . .
N7A N 0.0371(5) 0.2972(3) 0.3738(4) 0.0415(16) Uani 1 1 d . . .
C1A C 0.2203(7) 0.2139(5) 0.3448(7) 0.061(3) Uani 1 1 d . . .
H1A H 0.2150 0.2543 0.3701 0.073 Uiso 1 1 calc R . .
C2A C 0.2514(8) 0.1607(6) 0.3969(8) 0.075(3) Uani 1 1 d . . .
H2A H 0.2711 0.1643 0.4574 0.090 Uiso 1 1 calc R . .
C3A C 0.2532(10) 0.1019(6) 0.3586(9) 0.090(4) Uani 1 1 d . . .
H3A H 0.2710 0.0639 0.3928 0.108 Uiso 1 1 calc R . .
C4A C 0.2298(11) 0.0978(6) 0.2732(9) 0.097(4) Uani 1 1 d . . .
H4A H 0.2346 0.0574 0.2475 0.117 Uiso 1 1 calc R . .
C5A C 0.1990(9) 0.1523(5) 0.2234(7) 0.075(3) Uani 1 1 d . . .
C6A C 0.1766(11) 0.1525(6) 0.1278(7) 0.094(4) Uani 1 1 d . . .
H6A1 H 0.2421 0.1499 0.1173 0.113 Uiso 1 1 calc R . .
H6A2 H 0.1357 0.1136 0.1022 0.113 Uiso 1 1 calc R . .
C7A C 0.1458(8) 0.2268(5) 0.0099(6) 0.071(3) Uani 1 1 d . . .
H7A1 H 0.1356 0.1881 -0.0272 0.085 Uiso 1 1 calc R . .
H7A2 H 0.2190 0.2392 0.0283 0.085 Uiso 1 1 calc R . .
C8A C 0.0807(6) 0.2818(4) -0.0411(5) 0.047(2) Uani 1 1 d . . .
H8A1 H 0.0075 0.2708 -0.0549 0.057 Uiso 1 1 calc R . .
H8A2 H 0.0927 0.2861 -0.0960 0.057 Uiso 1 1 calc R . .
C9A C 0.1023(6) 0.3463(5) 0.0052(5) 0.050(2) Uani 1 1 d . . .
H9A H 0.1784 0.3524 0.0286 0.060 Uiso 1 1 calc R . .
C10A C 0.0565(6) 0.4021(5) -0.0568(5) 0.049(2) Uani 1 1 d . . .
H10A H 0.0692 0.3939 -0.1107 0.059 Uiso 1 1 calc R . .
H10B H -0.0187 0.4024 -0.0706 0.059 Uiso 1 1 calc R . .
C11A C 0.0982(7) 0.4680(4) -0.0236(5) 0.051(2) Uani 1 1 d . . .
H11A H 0.0700 0.5003 -0.0698 0.061 Uiso 1 1 calc R . .
H11B H 0.1737 0.4677 -0.0076 0.061 Uiso 1 1 calc R . .
C12A C 0.1128(8) 0.5526(5) 0.0822(6) 0.064(3) Uani 1 1 d . . .
H12A H 0.0634 0.5855 0.0483 0.077 Uiso 1 1 calc R . .
H12B H 0.1774 0.5584 0.0708 0.077 Uiso 1 1 calc R . .
C13A C 0.1331(6) 0.5640(4) 0.1737(5) 0.043(2) Uani 1 1 d . . .
C14A C 0.1495(7) 0.6261(5) 0.2090(6) 0.056(2) Uani 1 1 d . . .
H14A H 0.1427 0.6626 0.1728 0.067 Uiso 1 1 calc R . .
C15A C 0.1753(7) 0.6346(5) 0.2954(7) 0.056(3) Uani 1 1 d . . .
H15A H 0.1848 0.6767 0.3199 0.067 Uiso 1 1 calc R . .
C16A C 0.1873(6) 0.5789(5) 0.3471(6) 0.060(3) Uani 1 1 d . . .
H16A H 0.2068 0.5828 0.4076 0.072 Uiso 1 1 calc R . .
C17A C 0.1708(6) 0.5203(5) 0.3095(5) 0.048(2) Uani 1 1 d . . .
H17A H 0.1789 0.4829 0.3445 0.058 Uiso 1 1 calc R . .
C18A C 0.3174(6) 0.3708(5) 0.1798(5) 0.045(2) Uani 1 1 d . . .
C19A C 0.4330(7) 0.3799(6) 0.2006(6) 0.066(3) Uani 1 1 d . . .
H19A H 0.4599 0.3434 0.1774 0.098 Uiso 1 1 calc R . .
H19B H 0.4678 0.3818 0.2628 0.098 Uiso 1 1 calc R . .
H19C H 0.4449 0.4203 0.1747 0.098 Uiso 1 1 calc R . .
C20A C -0.0004(7) 0.4501(5) 0.4033(5) 0.048(2) Uani 1 1 d . . .
H20A H 0.0295 0.4171 0.4442 0.058 Uiso 1 1 calc R . .
C21A C -0.0168(7) 0.5084(5) 0.4319(6) 0.057(2) Uani 1 1 d . . .
H21A H 0.0020 0.5157 0.4918 0.068 Uiso 1 1 calc R . .
C22A C -0.0605(7) 0.5575(5) 0.3752(7) 0.064(3) Uani 1 1 d . . .
H22A H -0.0723 0.5992 0.3940 0.077 Uiso 1 1 calc R . .
C23A C -0.0865(6) 0.5426(4) 0.2887(5) 0.048(2) Uani 1 1 d . . .
H23A H -0.1186 0.5746 0.2469 0.058 Uiso 1 1 calc R . .
C24A C -0.0668(5) 0.4826(4) 0.2624(5) 0.0366(18) Uani 1 1 d . . .
C25A C -0.0941(5) 0.4636(4) 0.1706(4) 0.0343(17) Uani 1 1 d . . .
H25A H -0.1672 0.4511 0.1469 0.041 Uiso 1 1 calc R . .
H25B H -0.0841 0.5011 0.1374 0.041 Uiso 1 1 calc R . .
C26A C -0.2282(5) 0.3185(4) 0.1729(4) 0.0341(17) Uani 1 1 d . . .
C27A C -0.3288(6) 0.2924(5) 0.1729(5) 0.050(2) Uani 1 1 d . . .
H27A H -0.3829 0.3245 0.1478 0.075 Uiso 1 1 calc R . .
H27B H -0.3238 0.2831 0.2319 0.075 Uiso 1 1 calc R . .
H27C H -0.3454 0.2525 0.1390 0.075 Uiso 1 1 calc R . .
C28A C -0.2162(9) 0.4420(4) -0.0526(6) 0.057(2) Uani 1 1 d . . .
C29A C 0.0603(6) 0.2690(4) 0.4373(5) 0.0418(19) Uani 1 1 d . . .
Ni1B Ni 0.63511(7) 0.67517(4) 0.21550(6) 0.0318(2) Uani 1 1 d . . .
Ni2B Ni 0.65841(7) 0.81446(4) 0.23435(5) 0.0288(2) Uani 1 1 d . . .
Ni3B Ni 0.43529(6) 0.76097(4) 0.12838(5) 0.0283(2) Uani 1 1 d . . .
Ni4B Ni 0.51149(6) 0.74658(4) 0.31822(5) 0.0272(2) Uani 1 1 d . . .
S1B S 0.3227(3) 0.57429(15) -0.0366(3) 0.1053(12) Uani 1 1 d . . .
S2B S 0.60653(19) 0.85798(12) 0.58925(13) 0.0597(6) Uani 1 1 d . . .
O1B O 0.5894(3) 0.7523(3) 0.1336(3) 0.0325(11) Uani 1 1 d . . .
O2B O 0.7873(4) 0.6822(3) 0.2276(3) 0.0408(12) Uani 1 1 d . . .
O3B O 0.8053(4) 0.7917(2) 0.2426(3) 0.0377(12) Uani 1 1 d . . .
O4B O 0.4854(3) 0.6864(2) 0.2137(3) 0.0317(12) Uani 1 1 d . . .
O5B O 0.2993(4) 0.7734(2) 0.1514(3) 0.0345(12) Uani 1 1 d . . .
O6B O 0.3551(4) 0.7658(2) 0.2940(3) 0.0355(12) Uani 1 1 d . . .
O7B O 0.6573(4) 0.7387(3) 0.3154(3) 0.0313(12) Uani 1 1 d D . .
H7B H 0.695(5) 0.726(4) 0.338(5) 0.038 Uiso 1 1 d D . .
O8B O 0.5094(4) 0.8188(2) 0.2315(3) 0.0281(11) Uani 1 1 d D . .
H8B H 0.482(5) 0.870(2) 0.236(4) 0.034 Uiso 1 1 d D . .
O9B O 0.3914(4) 0.8389(3) 0.0443(3) 0.0381(13) Uani 1 1 d . . .
H9AB H 0.347(6) 0.831(4) -0.005(5) 0.046 Uiso 1 1 d . . .
H9BB H 0.375(7) 0.868(4) 0.070(5) 0.046 Uiso 1 1 d . . .
N1B N 0.6637(5) 0.5885(3) 0.2820(5) 0.0455(18) Uani 1 1 d . . .
N2B N 0.5972(5) 0.6120(4) 0.1113(5) 0.046(2) Uani 1 1 d . . .
H2B H 0.555(8) 0.607(5) 0.107(7) 0.055 Uiso 1 1 d . . .
N3B N 0.6432(5) 0.8906(3) 0.1478(4) 0.0398(16) Uani 1 1 d . . .
H3B H 0.572(7) 0.890(4) 0.119(5) 0.048 Uiso 1 1 d . . .
N4B N 0.7095(5) 0.8890(3) 0.3211(5) 0.0466(19) Uani 1 1 d . . .
N5B N 0.4862(5) 0.6596(3) 0.3692(4) 0.0339(15) Uani 1 1 d . . .
N6B N 0.3619(5) 0.6982(3) 0.0333(4) 0.0388(15) Uani 1 1 d . . .
N7B N 0.5495(5) 0.7962(3) 0.4301(4) 0.0361(15) Uani 1 1 d . . .
C1B C 0.6922(6) 0.5820(4) 0.3669(6) 0.049(2) Uani 1 1 d . . .
H1B H 0.7007 0.6198 0.4013 0.058 Uiso 1 1 calc R . .
C2B C 0.7101(7) 0.5211(5) 0.4074(7) 0.064(3) Uani 1 1 d . . .
H2B H 0.7276 0.5174 0.4677 0.077 Uiso 1 1 calc R . .
C3B C 0.7016(9) 0.4671(5) 0.3571(9) 0.083(3) Uani 1 1 d . . .
H3B H 0.7160 0.4255 0.3828 0.099 Uiso 1 1 calc R . .
C4B C 0.6720(7) 0.4733(4) 0.2692(8) 0.062(3) Uani 1 1 d . . .
H4B H 0.6638 0.4358 0.2343 0.074 Uiso 1 1 calc R . .
C5B C 0.6543(6) 0.5345(4) 0.2318(7) 0.055(2) Uani 1 1 d . . .
C6B C 0.6311(8) 0.5467(5) 0.1384(6) 0.060(3) Uani 1 1 d . . .
H6B1 H 0.6935 0.5377 0.1248 0.072 Uiso 1 1 calc R . .
H6B2 H 0.5773 0.5161 0.1050 0.072 Uiso 1 1 calc R . .
C7B C 0.6261(7) 0.6320(5) 0.0385(6) 0.056(2) Uani 1 1 d . . .
H7B1 H 0.6000 0.5995 -0.0078 0.067 Uiso 1 1 calc R . .
H7B2 H 0.7018 0.6323 0.0568 0.067 Uiso 1 1 calc R . .
C8B C 0.5860(6) 0.6978(4) 0.0031(5) 0.049(2) Uani 1 1 d . . .
H8B1 H 0.6030 0.7055 -0.0490 0.059 Uiso 1 1 calc R . .
H8B2 H 0.5103 0.6975 -0.0145 0.059 Uiso 1 1 calc R . .
C9B C 0.6271(6) 0.7536(4) 0.0642(5) 0.0405(18) Uani 1 1 d . . .
H9B H 0.7030 0.7473 0.0899 0.049 Uiso 1 1 calc R . .
C10B C 0.6100(6) 0.8194(5) 0.0202(5) 0.049(2) Uani 1 1 d . . .
H10C H 0.6263 0.8153 -0.0327 0.059 Uiso 1 1 calc R . .
H10D H 0.5361 0.8297 0.0026 0.059 Uiso 1 1 calc R . .
C11B C 0.6686(7) 0.8755(4) 0.0698(5) 0.045(2) Uani 1 1 d . . .
H11C H 0.6540 0.9141 0.0321 0.054 Uiso 1 1 calc R . .
H11D H 0.7429 0.8662 0.0874 0.054 Uiso 1 1 calc R . .
C12B C 0.7009(9) 0.9462(4) 0.1936(6) 0.063(3) Uani 1 1 d . . .
H12C H 0.6662 0.9863 0.1657 0.076 Uiso 1 1 calc R . .
H12D H 0.7701 0.9455 0.1896 0.076 Uiso 1 1 calc R . .
C13B C 0.7112(7) 0.9472(4) 0.2847(6) 0.055(2) Uani 1 1 d . . .
C14B C 0.7253(10) 1.0038(5) 0.3317(8) 0.083(4) Uani 1 1 d . . .
H14B H 0.7224 1.0442 0.3038 0.100 Uiso 1 1 calc R . .
C15B C 0.7437(9) 1.0024(5) 0.4185(7) 0.078(3) Uani 1 1 d . . .
H15B H 0.7567 1.0409 0.4518 0.094 Uiso 1 1 calc R . .
C16B C 0.7423(8) 0.9415(6) 0.4552(6) 0.071(3) Uani 1 1 d . . .
H16B H 0.7508 0.9382 0.5142 0.085 Uiso 1 1 calc R . .
C17B C 0.7284(7) 0.8862(4) 0.4051(5) 0.047(2) Uani 1 1 d . . .
H17B H 0.7324 0.8451 0.4316 0.056 Uiso 1 1 calc R . .
C18B C 0.8399(6) 0.7330(4) 0.2442(5) 0.0419(19) Uani 1 1 d . . .
C19B C 0.9555(6) 0.7244(5) 0.2656(5) 0.053(2) Uani 1 1 d . . .
H19D H 0.9863 0.7663 0.2610 0.080 Uiso 1 1 calc R . .
H19E H 0.9674 0.6937 0.2253 0.080 Uiso 1 1 calc R . .
H19F H 0.9867 0.7078 0.3242 0.080 Uiso 1 1 calc R . .
C20B C 0.5048(7) 0.6465(5) 0.4525(6) 0.056(2) Uani 1 1 d . . .
H20B H 0.5332 0.6788 0.4949 0.067 Uiso 1 1 calc R . .
C21B C 0.4816(7) 0.5837(5) 0.4769(7) 0.067(3) Uani 1 1 d . . .
H21B H 0.4936 0.5739 0.5353 0.080 Uiso 1 1 calc R . .
C22B C 0.4422(7) 0.5383(5) 0.4149(7) 0.060(3) Uani 1 1 d . . .
H22B H 0.4272 0.4963 0.4307 0.072 Uiso 1 1 calc R . .
C23B C 0.4238(7) 0.5515(4) 0.3314(7) 0.050(2) Uani 1 1 d . . .
H23B H 0.3964 0.5193 0.2887 0.060 Uiso 1 1 calc R . .
C24B C 0.4464(6) 0.6141(4) 0.3091(5) 0.0384(18) Uani 1 1 d . . .
C25B C 0.4232(6) 0.6338(4) 0.2176(5) 0.0369(19) Uani 1 1 d . . .
H25C H 0.4359 0.5970 0.1847 0.044 Uiso 1 1 calc R . .
H25D H 0.3502 0.6462 0.1915 0.044 Uiso 1 1 calc R . .
C26B C 0.2893(5) 0.7804(3) 0.2220(4) 0.0281(16) Uani 1 1 d . . .
C27B C 0.1892(6) 0.8091(4) 0.2226(5) 0.043(2) Uani 1 1 d . . .
H27D H 0.1780 0.7961 0.2752 0.065 Uiso 1 1 calc R . .
H27E H 0.1324 0.7934 0.1727 0.065 Uiso 1 1 calc R . .
H27F H 0.1925 0.8565 0.2204 0.065 Uiso 1 1 calc R . .
C28B C 0.3433(7) 0.6480(5) 0.0015(6) 0.052(2) Uani 1 1 d . . .
C29B C 0.5743(6) 0.8230(4) 0.4979(5) 0.0388(18) Uani 1 1 d . . .
O1 O 0.2941(7) 0.7547(4) 0.4362(5) 0.096(2) Uani 1 1 d . . .
O2 O 0.0910(7) 0.6495(4) -0.0994(5) 0.103(3) Uani 1 1 d . . .
O3 O -0.0707(11) 0.4692(6) -0.2595(9) 0.180(6) Uani 1 1 d . . .
O4 O 0.7902(9) 0.3056(7) 0.3893(5) 0.145(4) Uani 1 1 d . . .
O5 O -0.1430(14) 0.3460(9) 0.5549(8) 0.108(6) Uani 0.50 1 d P . .
O6 O 0.9551(8) 0.8903(5) 0.3191(12) 0.203(8) Uani 1 1 d . . .
O10 O 0.1287(17) 0.6524(9) -0.2943(14) 0.115(6) Uani 0.50 1 d PU . .
H10 H 0.1194 0.6772 -0.2577 0.173 Uiso 0.50 1 calc PR . .
C10 C 0.0483(17) 0.5999(13) -0.3172(13) 0.088(6) Uani 0.50 1 d PU . .
H10E H -0.0090 0.6123 -0.3698 0.106 Uiso 0.50 1 calc PR . .
H10F H 0.0783 0.5591 -0.3290 0.106 Uiso 0.50 1 calc PR . .
C11 C 0.0100(13) 0.5895(9) -0.2488(9) 0.053(4) Uani 0.50 1 d PU . .
H11E H -0.0071 0.5437 -0.2468 0.080 Uiso 0.50 1 calc PR . .
H11F H -0.0516 0.6159 -0.2586 0.080 Uiso 0.50 1 calc PR . .
H11G H 0.0625 0.6020 -0.1942 0.080 Uiso 0.50 1 calc PR . .
O20 O 0.2731(13) 0.9453(6) 0.3843(11) 0.121(7) Uani 0.50 1 d PU . .
H20 H 0.2376 0.9303 0.4115 0.181 Uiso 0.50 1 calc PR . .
C20 C 0.3595(17) 0.9269(11) 0.4165(19) 0.102(7) Uani 0.50 1 d PU . .
H20C H 0.3619 0.8792 0.4235 0.123 Uiso 0.50 1 calc PR . .
H20D H 0.3931 0.9472 0.4732 0.123 Uiso 0.50 1 calc PR . .
C21 C 0.412(2) 0.9477(10) 0.3534(12) 0.113(8) Uani 0.50 1 d PU . .
H21C H 0.4806 0.9646 0.3855 0.170 Uiso 0.50 1 calc PR . .
H21D H 0.3711 0.9815 0.3154 0.170 Uiso 0.50 1 calc PR . .
H21E H 0.4179 0.9103 0.3192 0.170 Uiso 0.50 1 calc PR . .
O30 O 0.4403(12) 0.2204(9) 0.2303(11) 0.099(5) Uani 0.50 1 d PDU . .
H30 H 0.4106 0.1865 0.2064 0.149 Uiso 0.50 1 calc PR . .
C30 C 0.482(3) 0.2107(17) 0.3205(19) 0.168(15) Uani 0.50 1 d PDU . .
H30A H 0.5161 0.2504 0.3484 0.251 Uiso 0.50 1 calc PR . .
H30B H 0.5315 0.1752 0.3336 0.251 Uiso 0.50 1 calc PR . .
H30C H 0.4264 0.1999 0.3416 0.251 Uiso 0.50 1 calc PR . .
O40 O 0.1660(17) 0.6737(10) 0.5116(13) 0.124(6) Uani 0.50 1 d PDU . .
H40 H 0.1570 0.7126 0.5217 0.186 Uiso 0.50 1 calc PR . .
C40 C 0.273(2) 0.6607(13) 0.5375(13) 0.102(7) Uani 0.50 1 d PDU . .
H40A H 0.3121 0.6998 0.5626 0.153 Uiso 0.50 1 calc PR . .
H40B H 0.2902 0.6474 0.4875 0.153 Uiso 0.50 1 calc PR . .
H40C H 0.2917 0.6258 0.5802 0.153 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A Ni1A O1A 87.2(2) . . ?
O7A Ni1A N1A 101.6(2) . . ?
O1A Ni1A N1A 169.0(3) . . ?
O7A Ni1A O8A 79.3(2) . . ?
O1A Ni1A O8A 80.19(19) . . ?
N1A Ni1A O8A 94.9(2) . . ?
O7A Ni1A O2A 89.8(2) . . ?
O1A Ni1A O2A 93.7(2) . . ?
N1A Ni1A O2A 92.9(3) . . ?
O8A Ni1A O2A 167.7(2) . . ?
O7A Ni1A N2A 172.7(3) . . ?
O1A Ni1A N2A 88.8(3) . . ?
N1A Ni1A N2A 81.7(3) . . ?
O8A Ni1A N2A 93.9(3) . . ?
O2A Ni1A N2A 96.6(3) . . ?
O7A Ni1A Ni2A 44.75(15) . . ?
O1A Ni1A Ni2A 45.46(15) . . ?
N1A Ni1A Ni2A 144.9(2) . . ?
O8A Ni1A Ni2A 88.62(15) . . ?
O2A Ni1A Ni2A 79.56(19) . . ?
N2A Ni1A Ni2A 133.0(2) . . ?
O7A Ni2A O3A 91.2(2) . . ?
O7A Ni2A O1A 87.1(2) . . ?
O3A Ni2A O1A 95.3(2) . . ?
O7A Ni2A N4A 102.1(2) . . ?
O3A Ni2A N4A 89.7(2) . . ?
O1A Ni2A N4A 169.5(2) . . ?
O7A Ni2A O4A 78.2(2) . . ?
O3A Ni2A O4A 168.5(2) . . ?
O1A Ni2A O4A 80.00(18) . . ?
N4A Ni2A O4A 96.7(2) . . ?
O7A Ni2A N3A 174.0(3) . . ?
O3A Ni2A N3A 94.0(3) . . ?
O1A Ni2A N3A 89.4(3) . . ?
N4A Ni2A N3A 81.0(3) . . ?
O4A Ni2A N3A 96.4(2) . . ?
O7A Ni2A Ni1A 44.84(16) . . ?
O3A Ni2A Ni1A 81.67(18) . . ?
O1A Ni2A Ni1A 45.17(15) . . ?
N4A Ni2A Ni1A 145.05(18) . . ?
O4A Ni2A Ni1A 87.67(14) . . ?
N3A Ni2A Ni1A 133.1(2) . . ?
O4A Ni3A N6A 90.8(2) . . ?
O4A Ni3A O8A 84.65(18) . . ?
N6A Ni3A O8A 175.2(3) . . ?
O4A Ni3A O5A 93.82(19) . . ?
N6A Ni3A O5A 88.4(2) . . ?
O8A Ni3A O5A 90.4(2) . . ?
O4A Ni3A O9A 175.3(2) . . ?
N6A Ni3A O9A 93.9(3) . . ?
O8A Ni3A O9A 90.7(2) . . ?
O5A Ni3A O9A 85.7(2) . . ?
O4A Ni3A O1A 80.2(2) . . ?
N6A Ni3A O1A 101.3(2) . . ?
O8A Ni3A O1A 79.5(2) . . ?
O5A Ni3A O1A 168.68(18) . . ?
O9A Ni3A O1A 99.4(2) . . ?
O4A Ni3A Ni4A 43.92(13) . . ?
N6A Ni3A Ni4A 131.5(2) . . ?
O8A Ni3A Ni4A 43.68(14) . . ?
O5A Ni3A Ni4A 80.33(13) . . ?
O9A Ni3A Ni4A 131.49(17) . . ?
O1A Ni3A Ni4A 88.78(12) . . ?
N7A Ni4A O8A 101.5(2) . . ?
N7A Ni4A O7A 98.6(2) . . ?
O8A Ni4A O7A 79.1(2) . . ?
N7A Ni4A O4A 173.2(2) . . ?
O8A Ni4A O4A 83.79(18) . . ?
O7A Ni4A O4A 77.99(19) . . ?
N7A Ni4A N5A 95.8(3) . . ?
O8A Ni4A N5A 162.0(2) . . ?
O7A Ni4A N5A 103.1(2) . . ?
O4A Ni4A N5A 79.3(2) . . ?
N7A Ni4A O6A 90.0(2) . . ?
O8A Ni4A O6A 88.0(2) . . ?
O7A Ni4A O6A 165.70(19) . . ?
O4A Ni4A O6A 94.48(18) . . ?
N5A Ni4A O6A 87.2(2) . . ?
N7A Ni4A Ni3A 143.21(19) . . ?
O8A Ni4A Ni3A 43.60(14) . . ?
O7A Ni4A Ni3A 86.87(14) . . ?
O4A Ni4A Ni3A 43.10(13) . . ?
N5A Ni4A Ni3A 118.45(17) . . ?
O6A Ni4A Ni3A 79.43(13) . . ?
S1A2 S1A1 C28A 76.3(6) . . ?
S1A1 S1A2 C28A 62.2(6) . . ?
C9A O1A Ni1A 115.6(5) . . ?
C9A O1A Ni2A 116.4(5) . . ?
Ni1A O1A Ni2A 89.37(18) . . ?
C9A O1A Ni3A 128.5(4) . . ?
Ni1A O1A Ni3A 99.8(2) . . ?
Ni2A O1A Ni3A 99.2(2) . . ?
C18A O2A Ni1A 125.4(6) . . ?
C18A O3A Ni2A 125.5(6) . . ?
C25A O4A Ni3A 124.5(4) . . ?
C25A O4A Ni4A 109.9(4) . . ?
Ni3A O4A Ni4A 93.0(2) . . ?
C25A O4A Ni2A 122.2(4) . . ?
Ni3A O4A Ni2A 100.4(2) . . ?
Ni4A O4A Ni2A 100.88(19) . . ?
C26A O5A Ni3A 126.7(5) . . ?
C26A O6A Ni4A 128.2(4) . . ?
Ni2A O7A Ni1A 90.4(2) . . ?
Ni2A O7A Ni4A 102.8(2) . . ?
Ni1A O7A Ni4A 101.1(3) . . ?
Ni2A O7A H7A 149(10) . . ?
Ni1A O7A H7A 101(10) . . ?
Ni4A O7A H7A 103(10) . . ?
Ni3A O8A Ni4A 92.7(2) . . ?
Ni3A O8A Ni1A 100.4(2) . . ?
Ni4A O8A Ni1A 100.1(2) . . ?
Ni3A O8A H8A 117(4) . . ?
Ni4A O8A H8A 126(4) . . ?
Ni1A O8A H8A 116(4) . . ?
Ni3A O9A H9AA 120(7) . . ?
Ni3A O9A H9AB 117(7) . . ?
H9AA O9A H9AB 86(8) . . ?
C1A N1A C5A 118.5(8) . . ?
C1A N1A Ni1A 125.8(6) . . ?
C5A N1A Ni1A 115.4(6) . . ?
C7A N2A C6A 110.5(8) . . ?
C7A N2A Ni1A 115.7(7) . . ?
C6A N2A Ni1A 110.1(7) . . ?
C7A N2A H2A 117(6) . . ?
C6A N2A H2A 94(6) . . ?
Ni1A N2A H2A 108(6) . . ?
C12A N3A C11A 110.1(6) . . ?
C12A N3A Ni2A 109.1(5) . . ?
C11A N3A Ni2A 117.4(6) . . ?
C12A N3A H3A 109(4) . . ?
C11A N3A H3A 107(4) . . ?
Ni2A N3A H3A 104(4) . . ?
C13A N4A C17A 120.0(7) . . ?
C13A N4A Ni2A 114.0(5) . . ?
C17A N4A Ni2A 126.0(6) . . ?
C20A N5A C24A 118.7(7) . . ?
C20A N5A Ni4A 128.5(6) . . ?
C24A N5A Ni4A 112.9(5) . . ?
C28A N6A Ni3A 158.2(7) . . ?
C29A N7A Ni4A 178.0(7) . . ?
N1A C1A C2A 122.6(10) . . ?
N1A C1A H1A 118.7 . . ?
C2A C1A H1A 118.7 . . ?
C1A C2A C3A 117.9(11) . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A H2A 121.1 . . ?
C4A C3A C2A 120.6(11) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.6(11) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
N1A C5A C4A 120.7(10) . . ?
N1A C5A C6A 116.1(8) . . ?
C4A C5A C6A 122.9(10) . . ?
N2A C6A C5A 112.7(8) . . ?
N2A C6A H6A1 109.0 . . ?
C5A C6A H6A1 109.0 . . ?
N2A C6A H6A2 109.1 . . ?
C5A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.8 . . ?
N2A C7A C8A 112.0(7) . . ?
N2A C7A H7A1 109.2 . . ?
C8A C7A H7A1 109.2 . . ?
N2A C7A H7A2 109.2 . . ?
C8A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?
C7A C8A C9A 113.6(7) . . ?
C7A C8A H8A1 108.9 . . ?
C9A C8A H8A1 108.8 . . ?
C7A C8A H8A2 108.8 . . ?
C9A C8A H8A2 108.8 . . ?
H8A1 C8A H8A2 107.7 . . ?
O1A C9A C8A 111.8(7) . . ?
O1A C9A C10A 111.1(7) . . ?
C8A C9A C10A 110.9(6) . . ?
O1A C9A H9A 107.6 . . ?
C8A C9A H9A 107.6 . . ?
C10A C9A H9A 107.6 . . ?
C11A C10A C9A 114.7(6) . . ?
C11A C10A H10A 108.6 . . ?
C9A C10A H10A 108.6 . . ?
C11A C10A H10B 108.6 . . ?
C9A C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A N3A 112.4(6) . . ?
C10A C11A H11A 109.1 . . ?
N3A C11A H11A 109.1 . . ?
C10A C11A H11B 109.1 . . ?
N3A C11A H11B 109.1 . . ?
H11A C11A H11B 107.9 . . ?
N3A C12A C13A 113.4(7) . . ?
N3A C12A H12A 108.9 . . ?
C13A C12A H12A 108.9 . . ?
N3A C12A H12B 108.9 . . ?
C13A C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
N4A C13A C14A 120.1(8) . . ?
N4A C13A C12A 117.8(8) . . ?
C14A C13A C12A 121.9(8) . . ?
C15A C14A C13A 120.3(9) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 118.0(9) . . ?
C14A C15A H15A 121.0 . . ?
C16A C15A H15A 121.0 . . ?
C17A C16A C15A 119.0(9) . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A H16A 120.5 . . ?
N4A C17A C16A 122.5(8) . . ?
N4A C17A H17A 118.7 . . ?
C16A C17A H17A 118.7 . . ?
O3A C18A O2A 127.5(8) . . ?
O3A C18A C19A 116.5(9) . . ?
O2A C18A C19A 115.9(9) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N5A C20A C21A 123.3(9) . . ?
N5A C20A H20A 118.3 . . ?
C21A C20A H20A 118.3 . . ?
C20A C21A C22A 120.5(9) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C21A C22A C23A 116.1(8) . . ?
C21A C22A H22A 122.0 . . ?
C23A C22A H22A 122.0 . . ?
C24A C23A C22A 121.4(9) . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
N5A C24A C23A 120.0(7) . . ?
N5A C24A C25A 116.1(6) . . ?
C23A C24A C25A 123.8(8) . . ?
O4A C25A C24A 111.2(6) . . ?
O4A C25A H25A 109.4 . . ?
C24A C25A H25A 109.4 . . ?
O4A C25A H25B 109.4 . . ?
C24A C25A H25B 109.4 . . ?
H25A C25A H25B 108.0 . . ?
O6A C26A O5A 124.2(7) . . ?
O6A C26A C27A 119.3(6) . . ?
O5A C26A C27A 116.5(6) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N6A C28A S1A1 151.8(11) . . ?
N6A C28A S1A2 166.5(9) . . ?
S1A1 C28A S1A2 41.5(5) . . ?
N7A C29A S2A 176.8(8) . . ?
O1B Ni1B O7B 88.0(2) . . ?
O1B Ni1B O2B 94.48(19) . . ?
O7B Ni1B O2B 91.1(2) . . ?
O1B Ni1B N1B 170.5(3) . . ?
O7B Ni1B N1B 100.0(3) . . ?
O2B Ni1B N1B 90.6(2) . . ?
O1B Ni1B N2B 90.3(3) . . ?
O7B Ni1B N2B 174.4(2) . . ?
O2B Ni1B N2B 94.4(2) . . ?
N1B Ni1B N2B 81.3(3) . . ?
O1B Ni1B O4B 80.20(18) . . ?
O7B Ni1B O4B 78.8(2) . . ?
O2B Ni1B O4B 168.6(2) . . ?
N1B Ni1B O4B 96.1(2) . . ?
N2B Ni1B O4B 95.7(2) . . ?
O1B Ni1B Ni2B 45.31(14) . . ?
O7B Ni1B Ni2B 45.54(15) . . ?
O2B Ni1B Ni2B 81.20(15) . . ?
N1B Ni1B Ni2B 143.8(2) . . ?
N2B Ni1B Ni2B 134.2(2) . . ?
O4B Ni1B Ni2B 87.99(14) . . ?
O3B Ni2B N4B 92.0(2) . . ?
O3B Ni2B O1B 94.60(19) . . ?
N4B Ni2B O1B 169.5(2) . . ?
O3B Ni2B O8B 169.0(2) . . ?
N4B Ni2B O8B 94.5(2) . . ?
O1B Ni2B O8B 80.28(18) . . ?
O3B Ni2B O7B 91.1(2) . . ?
N4B Ni2B O7B 100.8(3) . . ?
O1B Ni2B O7B 87.3(2) . . ?
O8B Ni2B O7B 79.02(19) . . ?
O3B Ni2B N3B 94.3(2) . . ?
N4B Ni2B N3B 81.3(3) . . ?
O1B Ni2B N3B 90.1(2) . . ?
O8B Ni2B N3B 95.4(2) . . ?
O7B Ni2B N3B 174.2(2) . . ?
O3B Ni2B Ni1B 81.47(15) . . ?
N4B Ni2B Ni1B 144.6(2) . . ?
O1B Ni2B Ni1B 44.94(14) . . ?
O8B Ni2B Ni1B 88.14(14) . . ?
O7B Ni2B Ni1B 45.13(16) . . ?
N3B Ni2B Ni1B 133.64(19) . . ?
N6B Ni3B O4B 91.0(2) . . ?
N6B Ni3B O8B 175.4(2) . . ?
O4B Ni3B O8B 84.74(18) . . ?
N6B Ni3B O5B 88.9(2) . . ?
O4B Ni3B O5B 94.3(2) . . ?
O8B Ni3B O5B 89.77(19) . . ?
N6B Ni3B O9B 91.2(2) . . ?
O4B Ni3B O9B 177.2(2) . . ?
O8B Ni3B O9B 93.2(2) . . ?
O5B Ni3B O9B 87.6(2) . . ?
N6B Ni3B O1B 101.7(2) . . ?
O4B Ni3B O1B 79.37(19) . . ?
O8B Ni3B O1B 79.11(19) . . ?
O5B Ni3B O1B 167.62(18) . . ?
O9B Ni3B O1B 98.39(19) . . ?
N6B Ni3B Ni4B 131.40(19) . . ?
O4B Ni3B Ni4B 43.88(14) . . ?
O8B Ni3B Ni4B 44.01(13) . . ?
O5B Ni3B Ni4B 79.83(13) . . ?
O9B Ni3B Ni4B 134.73(17) . . ?
O1B Ni3B Ni4B 88.32(12) . . ?
N7B Ni4B O7B 97.0(2) . . ?
N7B Ni4B O4B 172.3(2) . . ?
O7B Ni4B O4B 79.3(2) . . ?
N7B Ni4B N5B 95.0(2) . . ?
O7B Ni4B N5B 104.7(2) . . ?
O4B Ni4B N5B 79.5(2) . . ?
N7B Ni4B O8B 102.3(2) . . ?
O7B Ni4B O8B 79.17(19) . . ?
O4B Ni4B O8B 83.72(17) . . ?
N5B Ni4B O8B 161.7(2) . . ?
N7B Ni4B O6B 89.9(2) . . ?
O7B Ni4B O6B 166.74(18) . . ?
O4B Ni4B O6B 95.09(19) . . ?
N5B Ni4B O6B 85.9(2) . . ?
O8B Ni4B O6B 88.32(18) . . ?
N7B Ni4B Ni3B 143.81(17) . . ?
O7B Ni4B Ni3B 88.21(14) . . ?
O4B Ni4B Ni3B 43.37(13) . . ?
N5B Ni4B Ni3B 118.32(17) . . ?
O8B Ni4B Ni3B 43.45(13) . . ?
O6B Ni4B Ni3B 79.62(13) . . ?
C9B O1B Ni1B 115.9(4) . . ?
C9B O1B Ni2B 116.7(4) . . ?
Ni1B O1B Ni2B 89.75(18) . . ?
C9B O1B Ni3B 128.2(4) . . ?
Ni1B O1B Ni3B 99.53(19) . . ?
Ni2B O1B Ni3B 98.99(19) . . ?
C18B O2B Ni1B 125.6(5) . . ?
C18B O3B Ni2B 124.5(5) . . ?
C25B O4B Ni3B 123.3(4) . . ?
C25B O4B Ni4B 110.8(4) . . ?
Ni3B O4B Ni4B 92.8(2) . . ?
C25B O4B Ni1B 122.9(4) . . ?
Ni3B O4B Ni1B 100.8(2) . . ?
Ni4B O4B Ni1B 100.17(19) . . ?
C26B O5B Ni3B 127.1(5) . . ?
C26B O6B Ni4B 125.6(4) . . ?
Ni1B O7B Ni4B 101.6(2) . . ?
Ni1B O7B Ni2B 89.3(2) . . ?
Ni4B O7B Ni2B 100.9(2) . . ?
Ni1B O7B H7B 94(9) . . ?
Ni4B O7B H7B 133(9) . . ?
Ni2B O7B H7B 123(10) . . ?
Ni3B O8B Ni2B 101.5(2) . . ?
Ni3B O8B Ni4B 92.5(2) . . ?
Ni2B O8B Ni4B 100.7(2) . . ?
Ni3B O8B H8B 121(3) . . ?
Ni2B O8B H8B 113(4) . . ?
Ni4B O8B H8B 123(3) . . ?
Ni3B O9B H9AB 116(5) . . ?
Ni3B O9B H9BB 106(6) . . ?
H9AB O9B H9BB 115(9) . . ?
C1B N1B C5B 119.5(8) . . ?
C1B N1B Ni1B 125.8(6) . . ?
C5B N1B Ni1B 114.7(6) . . ?
C6B N2B C7B 111.5(7) . . ?
C6B N2B Ni1B 111.3(6) . . ?
C7B N2B Ni1B 116.7(6) . . ?
C6B N2B H2B 95(10) . . ?
C7B N2B H2B 120(10) . . ?
Ni1B N2B H2B 100(10) . . ?
C12B N3B C11B 111.3(7) . . ?
C12B N3B Ni2B 109.1(5) . . ?
C11B N3B Ni2B 116.4(5) . . ?
C12B N3B H3B 124(5) . . ?
C11B N3B H3B 95(5) . . ?
Ni2B N3B H3B 101(5) . . ?
C17B N4B C13B 118.8(8) . . ?
C17B N4B Ni2B 126.7(6) . . ?
C13B N4B Ni2B 114.0(6) . . ?
C24B N5B C20B 120.4(7) . . ?
C24B N5B Ni4B 112.8(5) . . ?
C20B N5B Ni4B 126.8(6) . . ?
C28B N6B Ni3B 155.1(7) . . ?
C29B N7B Ni4B 177.1(6) . . ?
N1B C1B C2B 122.3(9) . . ?
N1B C1B H1B 118.8 . . ?
C2B C1B H1B 118.8 . . ?
C3B C2B C1B 118.0(10) . . ?
C3B C2B H2B 121.0 . . ?
C1B C2B H2B 121.0 . . ?
C2B C3B C4B 120.1(9) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B C5B 119.9(9) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B C4B 120.1(9) . . ?
N1B C5B C6B 115.8(8) . . ?
C4B C5B C6B 124.0(9) . . ?
N2B C6B C5B 114.2(7) . . ?
N2B C6B H6B1 108.7 . . ?
C5B C6B H6B1 108.7 . . ?
N2B C6B H6B2 108.7 . . ?
C5B C6B H6B2 108.7 . . ?
H6B1 C6B H6B2 107.6 . . ?
N2B C7B C8B 114.0(7) . . ?
N2B C7B H7B1 108.8 . . ?
C8B C7B H7B1 108.8 . . ?
N2B C7B H7B2 108.8 . . ?
C8B C7B H7B2 108.8 . . ?
H7B1 C7B H7B2 107.6 . . ?
C9B C8B C7B 115.0(7) . . ?
C9B C8B H8B1 108.5 . . ?
C7B C8B H8B1 108.5 . . ?
C9B C8B H8B2 108.5 . . ?
C7B C8B H8B2 108.5 . . ?
H8B1 C8B H8B2 107.5 . . ?
O1B C9B C8B 111.8(6) . . ?
O1B C9B C10B 111.4(6) . . ?
C8B C9B C10B 113.5(7) . . ?
O1B C9B H9B 106.5 . . ?
C8B C9B H9B 106.5 . . ?
C10B C9B H9B 106.5 . . ?
C11B C10B C9B 117.8(6) . . ?
C11B C10B H10C 107.9 . . ?
C9B C10B H10C 107.9 . . ?
C11B C10B H10D 107.9 . . ?
C9B C10B H10D 107.9 . . ?
H10C C10B H10D 107.2 . . ?
C10B C11B N3B 113.0(6) . . ?
C10B C11B H11C 109.0 . . ?
N3B C11B H11C 109.0 . . ?
C10B C11B H11D 109.0 . . ?
N3B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
N3B C12B C13B 112.8(7) . . ?
N3B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
N3B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
N4B C13B C14B 121.3(9) . . ?
N4B C13B C12B 116.0(8) . . ?
C14B C13B C12B 122.6(8) . . ?
C15B C14B C13B 121.0(10) . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B H14B 119.5 . . ?
C14B C15B C16B 116.8(8) . . ?
C14B C15B H15B 121.6 . . ?
C16B C15B H15B 121.6 . . ?
C17B C16B C15B 119.7(9) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
N4B C17B C16B 122.1(9) . . ?
N4B C17B H17B 119.0 . . ?
C16B C17B H17B 119.0 . . ?
O2B C18B O3B 126.2(7) . . ?
O2B C18B C19B 116.2(7) . . ?
O3B C18B C19B 117.6(7) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N5B C20B C21B 119.7(10) . . ?
N5B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
C22B C21B C20B 118.8(9) . . ?
C22B C21B H21B 120.6 . . ?
C20B C21B H21B 120.6 . . ?
C23B C22B C21B 121.5(8) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C22B C23B C24B 118.5(9) . . ?
C22B C23B H23B 120.8 . . ?
C24B C23B H23B 120.7 . . ?
N5B C24B C23B 121.1(8) . . ?
N5B C24B C25B 116.9(6) . . ?
C23B C24B C25B 121.9(8) . . ?
O4B C25B C24B 109.9(6) . . ?
O4B C25B H25C 109.7 . . ?
C24B C25B H25C 109.7 . . ?
O4B C25B H25D 109.7 . . ?
C24B C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
O5B C26B O6B 125.9(7) . . ?
O5B C26B C27B 117.5(6) . . ?
O6B C26B C27B 116.6(6) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N6B C28B S1B 175.5(9) . . ?
N7B C29B S2B 179.0(8) . . ?
C10 O10 H10 109.5 . . ?
C11 C10 O10 110.9(17) . . ?
C11 C10 H10E 109.5 . . ?
O10 C10 H10E 109.5 . . ?
C11 C10 H10F 109.5 . . ?
O10 C10 H10F 109.5 . . ?
H10E C10 H10F 108.0 . . ?
C10 C11 H11E 109.4 . . ?
C10 C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C11 H11G 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C20 O20 H20 109.5 . . ?
O20 C20 C21 105(3) . . ?
O20 C20 H20C 110.8 . . ?
C21 C20 H20C 110.8 . . ?
O20 C20 H20D 110.9 . . ?
C21 C20 H20D 110.9 . . ?
H20C C20 H20D 108.9 . . ?
C20 C21 H21C 109.4 . . ?
C20 C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C30 O30 H30 109.5 . . ?
O30 C30 H30A 109.9 . . ?
O30 C30 H30B 109.8 . . ?
H30A C30 H30B 109.1 . . ?
O30 C30 H30C 109.9 . . ?
H30A C30 H30C 109.1 . . ?
H30B C30 H30C 109.1 . . ?
C40 O40 H40 109.5 . . ?
O40 C40 H40A 109.4 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A O7A 2.042(6) . ?
Ni1A O1A 2.054(5) . ?
Ni1A N1A 2.054(7) . ?
Ni1A O8A 2.081(5) . ?
Ni1A O2A 2.110(6) . ?
Ni1A N2A 2.113(8) . ?
Ni1A Ni2A 2.8957(14) . ?
Ni2A O7A 2.039(5) . ?
Ni2A O3A 2.057(6) . ?
Ni2A O1A 2.064(5) . ?
Ni2A N4A 2.074(7) . ?
Ni2A O4A 2.092(5) . ?
Ni2A N3A 2.100(7) . ?
Ni3A O4A 2.041(5) . ?
Ni3A N6A 2.059(8) . ?
Ni3A O8A 2.059(5) . ?
Ni3A O5A 2.075(5) . ?
Ni3A O9A 2.090(6) . ?
Ni3A O1A 2.104(5) . ?
Ni3A Ni4A 2.9829(12) . ?
Ni4A N7A 2.009(7) . ?
Ni4A O8A 2.062(5) . ?
Ni4A O7A 2.069(5) . ?
Ni4A O4A 2.072(5) . ?
Ni4A N5A 2.085(6) . ?
Ni4A O6A 2.097(5) . ?
S1A1 S1A2 1.182(11) . ?
S1A1 C28A 1.579(12) . ?
S1A2 C28A 1.734(11) . ?
S2A C29A 1.671(8) . ?
O1A C9A 1.434(9) . ?
O2A C18A 1.236(11) . ?
O3A C18A 1.234(11) . ?
O4A C25A 1.407(9) . ?
O5A C26A 1.296(8) . ?
O6A C26A 1.251(8) . ?
O7A H7A 0.59(6) . ?
O8A H8A 1.14(4) . ?
O9A H9AA 0.79(6) . ?
O9A H9AB 0.79(6) . ?
N1A C1A 1.337(12) . ?
N1A C5A 1.364(13) . ?
N2A C7A 1.458(12) . ?
N2A C6A 1.476(13) . ?
N2A H2A 0.98(10) . ?
N3A C12A 1.464(12) . ?
N3A C11A 1.513(11) . ?
N3A H3A 1.21(9) . ?
N4A C13A 1.333(11) . ?
N4A C17A 1.345(10) . ?
N5A C20A 1.330(10) . ?
N5A C24A 1.346(10) . ?
N6A C28A 1.106(11) . ?
N7A C29A 1.150(9) . ?
C1A C2A 1.373(14) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.377(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.347(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.511(14) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.514(13) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.518(13) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.529(12) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.508(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.468(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.395(13) . ?
C14A C15A 1.368(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.411(14) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.346(13) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.536(12) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.345(13) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.374(14) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.393(13) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.374(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.494(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.503(11) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
Ni1B O1B 2.049(5) . ?
Ni1B O7B 2.056(6) . ?
Ni1B O2B 2.063(5) . ?
Ni1B N1B 2.068(7) . ?
Ni1B N2B 2.087(8) . ?
Ni1B O4B 2.089(5) . ?
Ni1B Ni2B 2.9006(12) . ?
Ni2B O3B 2.058(5) . ?
Ni2B N4B 2.061(7) . ?
Ni2B O1B 2.062(5) . ?
Ni2B O8B 2.063(5) . ?
Ni2B O7B 2.070(5) . ?
Ni2B N3B 2.094(6) . ?
Ni3B N6B 2.024(7) . ?
Ni3B O4B 2.047(5) . ?
Ni3B O8B 2.049(5) . ?
Ni3B O5B 2.078(5) . ?
Ni3B O9B 2.080(5) . ?
Ni3B O1B 2.126(4) . ?
Ni3B Ni4B 2.9771(12) . ?
Ni4B N7B 2.028(6) . ?
Ni4B O7B 2.056(5) . ?
Ni4B O4B 2.066(5) . ?
Ni4B N5B 2.070(6) . ?
Ni4B O8B 2.071(5) . ?
Ni4B O6B 2.110(5) . ?
S1B C28B 1.636(10) . ?
S2B C29B 1.600(8) . ?
O1B C9B 1.431(8) . ?
O2B C18B 1.253(10) . ?
O3B C18B 1.303(10) . ?
O4B C25B 1.404(9) . ?
O5B C26B 1.241(8) . ?
O6B C26B 1.264(8) . ?
O7B H7B 0.59(6) . ?
O8B H8B 1.14(4) . ?
O9B H9AB 0.85(8) . ?
O9B H9BB 0.81(8) . ?
N1B C1B 1.337(11) . ?
N1B C5B 1.374(11) . ?
N2B C6B 1.447(13) . ?
N2B C7B 1.465(12) . ?
N2B H2B 0.58(10) . ?
N3B C12B 1.456(12) . ?
N3B C11B 1.496(10) . ?
N3B H3B 0.94(9) . ?
N4B C17B 1.332(10) . ?
N4B C13B 1.352(11) . ?
N5B C24B 1.344(10) . ?
N5B C20B 1.348(10) . ?
N6B C28B 1.152(10) . ?
N7B C29B 1.196(9) . ?
C1B C2B 1.407(12) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.375(16) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(16) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.495(13) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.511(13) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.510(11) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.523(12) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.490(12) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.475(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.381(14) . ?
C14B C15B 1.377(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.402(15) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(13) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.533(11) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.429(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(14) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.352(13) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.412(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.500(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.520(10) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
O10 C10 1.51(3) . ?
O10 H10 0.8400 . ?
C10 C11 1.43(3) . ?
C10 H10E 0.9900 . ?
C10 H10F 0.9900 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
O20 C20 1.19(2) . ?
O20 H20 0.8400 . ?
C20 C21 1.54(4) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
O30 C30 1.42(3) . ?
O30 H30 0.8400 . ?
C30 H30A 0.9833 . ?
C30 H30B 0.9833 . ?
C30 H30C 0.9833 . ?
O40 C40 1.43(3) . ?
O40 H40 0.8400 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
