#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179401 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/98/4329871.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_4329871
loop_
_publ_author_name
'Włodzimierz Buchowicz'
'Beata Herbaczyńska'
'Lucjan B. Jerzykiewicz'
'Tadeusz Lis'
'Stanisław Pasynkiewicz'
'Antoni Pietrzykowski'
_publ_contact_author_address
;
Faculty of Chemistry
Warsaw University of Technology
Noakowskiego 3, 00-664 Warsaw, Poland
;
_publ_contact_author_email       anpietr@ch.pw.edu.pl
_publ_contact_author_fax         '+48 22 234 5462'
_publ_contact_author_name        'Antoni Pietrzykowski'
_publ_contact_author_phone       '+48 22 234 7116'
_publ_section_title
;
 Triple C-H Bond Activation of a Nickel-Bound Methyl Group: Synthesis and
 X-Ray Structure of a Carbide Cluster (NiCp)6(μ6-C)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8292
_journal_page_last               8297
_journal_paper_doi               10.1021/ic3008409
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C31 H30 Ni6, 3(C4 H8 O)'
_chemical_formula_sum            'C43 H54 Ni6 O3'
_chemical_formula_weight         971.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.637(4)
_cell_length_b                   15.637(4)
_cell_length_c                   9.351(3)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     1980.1(10)
_computing_cell_refinement
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K.  2007)'
_computing_publication_material  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'KUMA KM4 κ-geometry diffractometer with Saphire CCD camera'
_diffrn_measurement_method       ω
_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  0.1150
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17515
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                864
_reflns_number_total             1520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008409_si_002_2.cif
_cod_data_source_block           CCDC867930
_cod_database_code               4329871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72003(5) 0.44007(11) 0.58116(19) 0.0763(6) Uani 1 2 d S . .
Ni2 Ni 0.61004(7) 0.38996(7) 0.80137(18) 0.0973(8) Uani 1 2 d S . .
C1 C 0.6667 0.3333 0.705(4) 0.098(7) Uani 1 6 d S . .
C12 C 0.5132(19) 0.4483(18) 0.797(2) 0.140(17) Uani 0.50 1 d PG A -2
H12 H 0.4816 0.4539 0.7138 0.168 Uiso 0.50 1 calc PR A -2
C22 C 0.604(2) 0.5230(19) 0.855(2) 0.118(11) Uani 0.50 1 d PG A -2
H22 H 0.6441 0.5874 0.8165 0.141 Uiso 0.50 1 calc PR A -2
C32 C 0.625(2) 0.485(2) 0.9793(17) 0.117(13) Uani 0.50 1 d PG A -2
H32 H 0.6811 0.5189 1.0391 0.140 Uiso 0.50 1 calc PR A -2
C42 C 0.547(3) 0.386(2) 0.999(2) 0.24(3) Uani 0.50 1 d PG A -2
H42 H 0.5415 0.3429 1.0738 0.289 Uiso 0.50 1 calc PR A -2
C52 C 0.478(2) 0.364(2) 0.886(3) 0.101(11) Uiso 0.50 1 d PG A -2
H52 H 0.4182 0.3027 0.8728 0.121 Uiso 0.50 1 calc PR A -2
C11 C 0.8532(13) 0.5697(18) 0.528(2) 0.092(8) Uani 0.50 1 d PGU B -3
H11 H 0.9140 0.5882 0.5749 0.110 Uiso 0.50 1 calc PR B -3
C21 C 0.8188(16) 0.5135(16) 0.4004(19) 0.115(12) Uani 0.50 1 d PGU B -3
H21 H 0.8525 0.4879 0.3467 0.138 Uiso 0.50 1 calc PR B -3
C31 C 0.7252(16) 0.5024(18) 0.367(2) 0.156(17) Uani 0.50 1 d PGU B -3
H31 H 0.6853 0.4680 0.2870 0.188 Uiso 0.50 1 calc PR B -3
C41 C 0.7017(17) 0.552(2) 0.474(3) 0.133(13) Uani 0.50 1 d PGU B -3
H41 H 0.6434 0.5562 0.4784 0.160 Uiso 0.50 1 calc PR B -3
C51 C 0.7809(16) 0.5933(10) 0.574(2) 0.114(9) Uani 0.50 1 d PGU B -3
H51 H 0.7847 0.6304 0.6564 0.137 Uiso 0.50 1 calc PR B -3
O10 O 0.8293(17) 0.773(2) 0.211(3) 0.30(2) Uani 0.50 1 d PD . 4
C10 C 0.9288(13) 0.858(3) 0.198(5) 0.72(12) Uani 1 2 d SD . 4
H10A H 0.9779 0.8340 0.2369 0.861 Uiso 0.50 1 d PR . 4
H10B H 0.9322 0.9037 0.2446 0.861 Uiso 0.50 1 d PR . 4
C20 C 0.9295(15) 0.859(3) 0.038(5) 0.73(12) Uani 1 2 d SD C 4
H20A H 0.8949 0.8928 0.0003 0.880 Uiso 0.50 1 calc PR C 4
H20B H 0.9979 0.8928 0.0003 0.880 Uiso 0.50 1 calc PR C 4
C30 C 0.8765(16) 0.753(3) -0.003(3) 0.31(3) Uani 1 2 d SD C 4
H30A H 0.8163 0.7358 -0.0593 0.375 Uiso 0.50 1 calc PR C 4
H30B H 0.9195 0.7358 -0.0593 0.375 Uiso 0.50 1 calc PR C 4
C40 C 0.8519(10) 0.704(2) 0.136(4) 0.42(4) Uani 1 2 d SD . 4
H40A H 0.7945 0.6325 0.1270 0.509 Uiso 0.50 1 d PR . 4
H40B H 0.9053 0.6913 0.1766 0.509 Uiso 0.50 1 d PR . 4
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'
Ni Ni 0.3393 1.1124 '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'
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
C1 Ni1 C51 142.7(10) . 8_655
C1 Ni1 C51 142.7(10) . .
C51 Ni1 C51 13.6(12) 8_655 .
C1 Ni1 C11 142.6(8) . .
C51 Ni1 C11 26.9(11) 8_655 .
C51 Ni1 C11 39.5(3) . .
C1 Ni1 C11 142.6(8) . 8_655
C51 Ni1 C11 39.5(3) 8_655 8_655
C51 Ni1 C11 26.9(11) . 8_655
C11 Ni1 C11 60.7(13) . 8_655
C1 Ni1 C41 147.1(5) . 8_655
C51 Ni1 C41 39.1(7) 8_655 8_655
C51 Ni1 C41 49.5(7) . 8_655
C11 Ni1 C41 15.27(17) . 8_655
C11 Ni1 C41 65.2(8) 8_655 8_655
C1 Ni1 C41 147.1(6) . .
C51 Ni1 C41 49.5(10) 8_655 .
C51 Ni1 C41 39.1(3) . .
C11 Ni1 C41 65.2(2) . .
C41 Ni1 C41 65.2(8) 8_655 .
C1 Ni1 C21 146.9(8) . .
C51 Ni1 C21 58.0(7) 8_655 .
C51 Ni1 C21 64.9(3) . .
C11 Ni1 C21 38.5(3) . .
C11 Ni1 C21 70.5(11) 8_655 .
C41 Ni1 C21 23.4(3) 8_655 .
C41 Ni1 C21 63.9(3) . .
C1 Ni1 C21 146.9(10) . 8_655
C51 Ni1 C21 64.9(7) 8_655 8_655
C51 Ni1 C21 58.0(5) . 8_655
C11 Ni1 C21 70.5(9) . 8_655
C11 Ni1 C21 38.5(6) 8_655 8_655
C41 Ni1 C21 63.9(5) 8_655 8_655
C41 Ni1 C21 23.4(4) . 8_655
C21 Ni1 C21 52.7(11) . 8_655
C1 Ni1 C31 149.8(10) . 8_655
C51 Ni1 C31 64.5(4) 8_655 8_655
C51 Ni1 C31 67.2(4) . 8_655
C11 Ni1 C31 51.5(7) . 8_655
C11 Ni1 C31 64.1(5) 8_655 8_655
C41 Ni1 C31 37.9(6) 8_655 8_655
C41 Ni1 C31 53.8(11) . 8_655
C21 Ni1 C31 17.3(12) . 8_655
C21 Ni1 C31 37.7(4) 8_655 8_655
C1 Ni1 C31 149.8(10) . .
C51 Ni1 C31 67.2(4) 8_655 .
C51 Ni1 C31 64.5(3) . .
C11 Ni1 C31 64.1(3) . .
C11 Ni1 C31 51.5(8) 8_655 .
C41 Ni1 C31 53.8(7) 8_655 .
C41 Ni1 C31 37.9(3) . .
C21 Ni1 C31 37.7(3) . .
C21 Ni1 C31 17.3(10) 8_655 .
C31 Ni1 C31 21.2(13) 8_655 .
C1 Ni1 Ni1 47.5(6) . 2_655
C51 Ni1 Ni1 156.7(6) 8_655 2_655
C51 Ni1 Ni1 143.2(6) . 2_655
C11 Ni1 Ni1 166.4(5) . 2_655
C11 Ni1 Ni1 117.8(6) 8_655 2_655
C41 Ni1 Ni1 151.4(5) 8_655 2_655
C41 Ni1 Ni1 109.8(7) . 2_655
C21 Ni1 Ni1 128.0(5) . 2_655
C21 Ni1 Ni1 99.9(8) 8_655 2_655
C31 Ni1 Ni1 115.0(6) 8_655 2_655
C31 Ni1 Ni1 103.8(5) . 2_655
C1 Ni2 C52 142.9(7) . 7_665
C1 Ni2 C52 142.9(8) . .
C52 Ni2 C52 74.2(13) 7_665 .
C1 Ni2 C42 141.6(11) . 7_665
C52 Ni2 C42 40.1(7) 7_665 7_665
C52 Ni2 C42 62.6(16) . 7_665
C1 Ni2 C42 141.6(10) . .
C52 Ni2 C42 62.6(11) 7_665 .
C52 Ni2 C42 40.1(5) . .
C42 Ni2 C42 29(2) 7_665 .
C1 Ni2 C12 147.5(10) . 7_665
C52 Ni2 C12 39.7(7) 7_665 7_665
C52 Ni2 C12 53.2(12) . 7_665
C42 Ni2 C12 66.2(4) 7_665 7_665
C42 Ni2 C12 70.7(6) . 7_665
C1 Ni2 C12 147.5(10) . .
C52 Ni2 C12 53.2(12) 7_665 .
C52 Ni2 C12 39.7(4) . .
C42 Ni2 C12 70.7(6) 7_665 .
C42 Ni2 C12 66.2(4) . .
C12 Ni2 C12 16.3(15) 7_665 .
C1 Ni2 C32 145.3(10) . 7_665
C52 Ni2 C32 66.0(6) 7_665 7_665
C52 Ni2 C32 27.7(9) . 7_665
C42 Ni2 C32 39.1(4) 7_665 7_665
C42 Ni2 C32 12.5(12) . 7_665
C12 Ni2 C32 64.9(6) 7_665 7_665
C12 Ni2 C32 57.5(5) . 7_665
C1 Ni2 C32 145.3(9) . .
C52 Ni2 C32 27.7(7) 7_665 .
C52 Ni2 C32 66.0(3) . .
C42 Ni2 C32 12.5(13) 7_665 .
C42 Ni2 C32 39.1(2) . .
C12 Ni2 C32 57.5(6) 7_665 .
C12 Ni2 C32 64.9(3) . .
C32 Ni2 C32 46.7(17) 7_665 .
C1 Ni2 C22 149.1(8) . 7_665
C52 Ni2 C22 65.5(4) 7_665 7_665
C52 Ni2 C22 15.5(8) . 7_665
C42 Ni2 C22 65.1(8) 7_665 7_665
C42 Ni2 C22 49.4(5) . 7_665
C12 Ni2 C22 38.4(4) 7_665 7_665
C12 Ni2 C22 24.2(11) . 7_665
C32 Ni2 C22 38.1(5) 7_665 7_665
C32 Ni2 C22 64.8(10) . 7_665
C1 Ni2 C22 149.1(9) . .
C52 Ni2 C22 15.5(8) 7_665 .
C52 Ni2 C22 65.5(3) . .
C42 Ni2 C22 49.4(6) 7_665 .
C42 Ni2 C22 65.1(3) . .
C12 Ni2 C22 24.2(11) 7_665 .
C12 Ni2 C22 38.4(3) . .
C32 Ni2 C22 64.8(13) 7_665 .
C32 Ni2 C22 38.1(3) . .
C22 Ni2 C22 54.1(14) 7_665 .
C1 Ni2 Ni1 46.7(7) . 2_655
C52 Ni2 Ni1 146.3(6) 7_665 2_655
C52 Ni2 Ni1 103.8(9) . 2_655
C42 Ni2 Ni1 165.0(10) 7_665 2_655
C42 Ni2 Ni1 135.9(10) . 2_655
C12 Ni2 Ni1 111.8(6) 7_665 2_655
C12 Ni2 Ni1 103.4(6) . 2_655
C32 Ni2 Ni1 126.0(8) 7_665 2_655
C32 Ni2 Ni1 168.0(6) . 2_655
C22 Ni2 Ni1 103.6(7) 7_665 2_655
C22 Ni2 Ni1 133.1(5) . 2_655
Ni2 C1 Ni2 96.6(13) 3_665 2_655
Ni2 C1 Ni2 96.6(13) 3_665 .
Ni2 C1 Ni2 96.6(13) 2_655 .
Ni2 C1 Ni1 88.88(16) 3_665 3_665
Ni2 C1 Ni1 88.88(16) 2_655 3_665
Ni2 C1 Ni1 171.8(18) . 3_665
Ni2 C1 Ni1 171.8(18) 3_665 2_655
Ni2 C1 Ni1 88.88(16) 2_655 2_655
Ni2 C1 Ni1 88.88(16) . 2_655
Ni1 C1 Ni1 85.1(12) 3_665 2_655
Ni2 C1 Ni1 88.88(16) 3_665 .
Ni2 C1 Ni1 171.8(18) 2_655 .
Ni2 C1 Ni1 88.88(16) . .
C22 C12 C52 108.0 . .
C22 C12 Ni2 73.2(10) . .
C52 C12 Ni2 67.6(11) . .
C22 C12 H12 126.0 . .
C52 C12 H12 126.0 . .
Ni2 C12 H12 124.7 . .
C32 C22 C12 108.0 . .
C32 C22 Ni2 70.0(5) . .
C12 C22 Ni2 68.4(9) . .
C32 C22 H22 126.0 . .
C12 C22 H22 126.0 . .
Ni2 C22 H22 127.2 . .
C22 C32 C42 108.0 . .
C22 C32 Ni2 71.9(6) . .
C42 C32 Ni2 67.4(11) . .
C22 C32 H32 126.0 . .
C42 C32 H32 126.0 . .
Ni2 C32 H32 126.2 . .
C52 C42 C32 108.0 . .
C52 C42 Ni2 69.0(8) . .
C32 C42 Ni2 73.5(11) . .
C52 C42 H42 126.0 . .
C32 C42 H42 126.0 . .
Ni2 C42 H42 123.1 . .
C42 C52 C12 108.0 . .
C42 C52 Ni2 70.8(6) . .
C12 C52 Ni2 72.7(8) . .
C42 C52 H52 126.0 . .
C12 C52 H52 126.0 . .
Ni2 C52 H52 122.2 . .
C21 C11 C51 108.0 . .
C21 C11 Ni1 73.6(6) . .
C51 C11 Ni1 69.4(8) . .
C21 C11 H11 126.0 . .
C51 C11 H11 126.0 . .
Ni1 C11 H11 122.7 . .
C31 C21 C11 108.0 . .
C31 C21 Ni1 72.0(10) . .
C11 C21 Ni1 67.9(7) . .
C31 C21 H21 126.0 . .
C11 C21 H21 126.0 . .
Ni1 C21 H21 125.6 . .
C21 C31 C41 108.0 . .
C21 C31 Ni1 70.3(10) . .
C41 C31 Ni1 68.8(7) . .
C21 C31 H31 126.0 . .
C41 C31 H31 126.0 . .
Ni1 C31 H31 126.5 . .
C51 C41 C31 108.0 . .
C51 C41 Ni1 68.1(8) . .
C31 C41 Ni1 73.3(6) . .
C51 C41 H41 126.0 . .
C31 C41 H41 126.0 . .
Ni1 C41 H41 124.2 . .
C41 C51 C11 108.0 . .
C41 C51 Ni1 72.8(10) . .
C11 C51 Ni1 71.1(10) . .
C41 C51 H51 126.0 . .
C11 C51 H51 126.0 . .
C10 O10 C40 94.9(12) . .
C10 O10 O10 51.9(11) . 8_655
C40 O10 O10 52.6(11) . 8_655
O10 C10 O10 76(2) 8_655 .
O10 C10 C20 95.3(15) 8_655 .
O10 C10 C20 95.3(15) . .
O10 C10 H10A 35.6 8_655 .
O10 C10 H10A 106.7 . .
C20 C10 H10A 110.0 . .
O10 C10 H10B 141.7 8_655 .
O10 C10 H10B 108.8 . .
C20 C10 H10B 121.2 . .
H10A C10 H10B 112.6 . .
C30 C20 C10 104.2(17) . .
C30 C20 H20A 110.9 . .
C10 C20 H20A 110.9 . .
C30 C20 H20B 110.9 . .
C10 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
C40 C30 C20 102.2(16) . .
C40 C30 H30A 111.3 . .
C20 C30 H30A 111.3 . .
C40 C30 H30B 111.3 . .
C20 C30 H30B 111.3 . .
H30A C30 H30B 109.2 . .
C30 C40 O10 97.6(14) . 8_655
C30 C40 O10 97.6(14) . .
O10 C40 O10 75(2) 8_655 .
C30 C40 H40A 110.8 . .
O10 C40 H40A 147.1 8_655 .
O10 C40 H40A 115.9 . .
C30 C40 H40B 113.9 . .
O10 C40 H40B 51.3 8_655 .
O10 C40 H40B 119.0 . .
H40A C40 H40B 100.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.85(2) .
Ni1 C51 2.091(15) 8_655
Ni1 C51 2.091(13) .
Ni1 C11 2.11(2) .
Ni1 C11 2.11(2) 8_655
Ni1 C41 2.15(3) 8_655
Ni1 C41 2.15(2) .
Ni1 C21 2.189(19) .
Ni1 C21 2.19(3) 8_655
Ni1 C31 2.211(17) 8_655
Ni1 C31 2.211(19) .
Ni1 Ni1 2.503(3) 2_655
Ni2 C1 1.780(18) .
Ni2 C52 2.06(3) 7_665
Ni2 C52 2.06(3) .
Ni2 C42 2.081(17) 7_665
Ni2 C42 2.08(2) .
Ni2 C12 2.123(15) 7_665
Ni2 C12 2.123(15) .
Ni2 C32 2.16(3) 7_665
Ni2 C32 2.161(17) .
Ni2 C22 2.19(2) 7_665
Ni2 C22 2.19(2) .
Ni2 Ni1 2.5427(19) 2_655
C1 Ni2 1.780(18) 3_665
C1 Ni2 1.780(18) 2_655
C1 Ni1 1.85(2) 3_665
C1 Ni1 1.85(2) 2_655
C12 C22 1.4200 .
C12 C52 1.4200 .
C12 H12 0.9500 .
C22 C32 1.4200 .
C22 H22 0.9500 .
C32 C42 1.4200 .
C32 H32 0.9500 .
C42 C52 1.4200 .
C42 H42 0.9500 .
C52 H52 0.9500 .
C11 C21 1.4200 .
C11 C51 1.4200 .
C11 H11 0.9500 .
C21 C31 1.4200 .
C21 H21 0.9500 .
C31 C41 1.4200 .
C31 H31 0.9500 .
C41 C51 1.4200 .
C41 H41 0.9500 .
C51 H51 0.9500 .
O10 C10 1.457(18) .
O10 C40 1.480(17) .
O10 O10 1.80(5) 8_655
C10 O10 1.457(18) 8_655
C10 C20 1.50(2) .
C10 H10A 1.0671 .
C10 H10B 0.8193 .
C20 C30 1.48(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C30 C40 1.464(19) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C40 O10 1.480(17) 8_655
C40 H40A 1.0273 .
C40 H40B 1.0217 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C52 Ni2 C1 Ni2 43(2) 7_665 3_665
C52 Ni2 C1 Ni2 -140.8(12) . 3_665
C42 Ni2 C1 Ni2 -24.8(19) 7_665 3_665
C42 Ni2 C1 Ni2 -72.7(17) . 3_665
C12 Ni2 C1 Ni2 116.0(18) 7_665 3_665
C12 Ni2 C1 Ni2 146.6(15) . 3_665
C32 Ni2 C1 Ni2 -92.8(11) 7_665 3_665
C32 Ni2 C1 Ni2 -5(2) . 3_665
C22 Ni2 C1 Ni2 -166.5(14) 7_665 3_665
C22 Ni2 C1 Ni2 69(2) . 3_665
Ni1 Ni2 C1 Ni2 173.8(14) 2_655 3_665
C52 Ni2 C1 Ni2 140.8(11) 7_665 2_655
C52 Ni2 C1 Ni2 -43(2) . 2_655
C42 Ni2 C1 Ni2 72.7(15) 7_665 2_655
C42 Ni2 C1 Ni2 25(2) . 2_655
C12 Ni2 C1 Ni2 -146.6(15) 7_665 2_655
C12 Ni2 C1 Ni2 -116.0(18) . 2_655
C32 Ni2 C1 Ni2 5(2) 7_665 2_655
C32 Ni2 C1 Ni2 92.8(15) . 2_655
C22 Ni2 C1 Ni2 -69(2) 7_665 2_655
C22 Ni2 C1 Ni2 166.5(12) . 2_655
Ni1 Ni2 C1 Ni2 -88.7(2) 2_655 2_655
C52 Ni2 C1 Ni1 -130.5(12) 7_665 2_655
C52 Ni2 C1 Ni1 45(2) . 2_655
C42 Ni2 C1 Ni1 161.4(15) 7_665 2_655
C42 Ni2 C1 Ni1 113.5(19) . 2_655
C12 Ni2 C1 Ni1 -57.9(14) 7_665 2_655
C12 Ni2 C1 Ni1 -27.2(17) . 2_655
C32 Ni2 C1 Ni1 93.4(19) 7_665 2_655
C32 Ni2 C1 Ni1 -178.5(15) . 2_655
C22 Ni2 C1 Ni1 20(2) 7_665 2_655
C22 Ni2 C1 Ni1 -104.7(13) . 2_655
C52 Ni2 C1 Ni1 -45(2) 7_665 .
C52 Ni2 C1 Ni1 130.5(13) . .
C42 Ni2 C1 Ni1 -113.5(18) 7_665 .
C42 Ni2 C1 Ni1 -161.4(17) . .
C12 Ni2 C1 Ni1 27.2(17) 7_665 .
C12 Ni2 C1 Ni1 57.9(14) . .
C32 Ni2 C1 Ni1 178.5(12) 7_665 .
C32 Ni2 C1 Ni1 -93(2) . .
C22 Ni2 C1 Ni1 104.7(15) 7_665 .
C22 Ni2 C1 Ni1 -20(2) . .
Ni1 Ni2 C1 Ni1 85.1(12) 2_655 .
C51 Ni1 C1 Ni2 -37.0(13) 8_655 3_665
C51 Ni1 C1 Ni2 -59.5(11) . 3_665
C11 Ni1 C1 Ni2 8.1(18) . 3_665
C11 Ni1 C1 Ni2 -104.7(9) 8_655 3_665
C41 Ni1 C1 Ni2 34(2) 8_655 3_665
C41 Ni1 C1 Ni2 -130.3(16) . 3_665
C21 Ni1 C1 Ni2 77(2) . 3_665
C21 Ni1 C1 Ni2 -174.0(11) 8_655 3_665
C31 Ni1 C1 Ni2 110.3(18) 8_655 3_665
C31 Ni1 C1 Ni2 153.1(15) . 3_665
Ni1 Ni1 C1 Ni2 174.4(12) 2_655 3_665
C51 Ni1 C1 Ni2 59.5(11) 8_655 .
C51 Ni1 C1 Ni2 37.0(14) . .
C11 Ni1 C1 Ni2 104.7(9) . .
C41 Ni1 C1 Ni2 130.3(11) 8_655 .
C41 Ni1 C1 Ni2 -34(2) . .
C21 Ni1 C1 Ni2 174.0(11) . .
C21 Ni1 C1 Ni2 -77(2) 8_655 .
C31 Ni1 C1 Ni2 -153.1(13) 8_655 .
C31 Ni1 C1 Ni2 -110.3(19) . .
Ni1 Ni1 C1 Ni2 -88.97(13) 2_655 .
C51 Ni1 C1 Ni1 -126.0(13) 8_655 3_665
C51 Ni1 C1 Ni1 -148.5(11) . 3_665
C11 Ni1 C1 Ni1 -80.9(17) . 3_665
C11 Ni1 C1 Ni1 166.3(10) 8_655 3_665
C41 Ni1 C1 Ni1 -55(2) 8_655 3_665
C41 Ni1 C1 Ni1 140.8(16) . 3_665
C21 Ni1 C1 Ni1 -11.5(19) . 3_665
C21 Ni1 C1 Ni1 97.0(11) 8_655 3_665
C31 Ni1 C1 Ni1 21.3(17) 8_655 3_665
C31 Ni1 C1 Ni1 64.2(14) . 3_665
Ni1 Ni1 C1 Ni1 85.5(11) 2_655 3_665
C51 Ni1 C1 Ni1 148.5(11) 8_655 2_655
C51 Ni1 C1 Ni1 126.0(13) . 2_655
C11 Ni1 C1 Ni1 -166.3(10) . 2_655
C11 Ni1 C1 Ni1 80.9(17) 8_655 2_655
C41 Ni1 C1 Ni1 -140.8(12) 8_655 2_655
C41 Ni1 C1 Ni1 55(2) . 2_655
C21 Ni1 C1 Ni1 -97.0(11) . 2_655
C21 Ni1 C1 Ni1 11.5(19) 8_655 2_655
C31 Ni1 C1 Ni1 -64.2(13) 8_655 2_655
C31 Ni1 C1 Ni1 -21.3(18) . 2_655
C1 Ni2 C12 C22 -126.1(15) . .
C52 Ni2 C12 C22 6.7(9) 7_665 .
C52 Ni2 C12 C22 118.3(3) . .
C42 Ni2 C12 C22 48.2(17) 7_665 .
C42 Ni2 C12 C22 79.3(6) . .
C12 Ni2 C12 C22 -23.1(9) 7_665 .
C32 Ni2 C12 C22 89.4(18) 7_665 .
C32 Ni2 C12 C22 36.3(5) . .
C22 Ni2 C12 C22 120(2) 7_665 .
Ni1 Ni2 C12 C22 -146.2(8) 2_655 .
C1 Ni2 C12 C52 115.6(16) . .
C52 Ni2 C12 C52 -111.5(11) 7_665 .
C42 Ni2 C12 C52 -70.1(19) 7_665 .
C42 Ni2 C12 C52 -38.9(5) . .
C12 Ni2 C12 C52 -141.4(10) 7_665 .
C32 Ni2 C12 C52 -28.8(19) 7_665 .
C32 Ni2 C12 C52 -82.0(5) . .
C22 Ni2 C12 C52 2(2) 7_665 .
C22 Ni2 C12 C52 -118.3(3) . .
Ni1 Ni2 C12 C52 95.6(9) 2_655 .
C52 C12 C22 C32 0.0 . .
Ni2 C12 C22 C32 -58.9(8) . .
C52 C12 C22 Ni2 58.9(8) . .
C1 Ni2 C22 C32 -118(2) . .
C52 Ni2 C22 C32 -40(4) 7_665 .
C52 Ni2 C22 C32 81.7(5) . .
C42 Ni2 C22 C32 8(2) 7_665 .
C42 Ni2 C22 C32 37.3(3) . .
C12 Ni2 C22 C32 136(2) 7_665 .
C12 Ni2 C22 C32 119.9(6) . .
C32 Ni2 C22 C32 51.1(12) 7_665 .
C22 Ni2 C22 C32 94.0(5) 7_665 .
Ni1 Ni2 C22 C32 167.8(12) 2_655 .
C1 Ni2 C22 C12 123(2) . .
C52 Ni2 C22 C12 -160(4) 7_665 .
C52 Ni2 C22 C12 -38.2(4) . .
C42 Ni2 C22 C12 -112(2) 7_665 .
C42 Ni2 C22 C12 -82.6(8) . .
C12 Ni2 C22 C12 16(2) 7_665 .
C32 Ni2 C22 C12 -68.8(11) 7_665 .
C32 Ni2 C22 C12 -119.9(6) . .
C22 Ni2 C22 C12 -25.87(19) 7_665 .
Ni1 Ni2 C22 C12 47.9(12) 2_655 .
C12 C22 C32 C42 0.0 . .
Ni2 C22 C32 C42 -57.9(11) . .
C12 C22 C32 Ni2 57.9(11) . .
C1 Ni2 C32 C22 126.9(17) . .
C52 Ni2 C32 C22 22(3) 7_665 .
C52 Ni2 C32 C22 -80.4(4) . .
C42 Ni2 C32 C22 -152(6) 7_665 .
C42 Ni2 C32 C22 -119.2(5) . .
C12 Ni2 C32 C22 -19.9(15) 7_665 .
C12 Ni2 C32 C22 -36.5(4) . .
C32 Ni2 C32 C22 -104.6(4) 7_665 .
C22 Ni2 C32 C22 -63.3(10) 7_665 .
Ni1 Ni2 C32 C22 -48(4) 2_655 .
C1 Ni2 C32 C42 -113.9(16) . .
C52 Ni2 C32 C42 141(2) 7_665 .
C52 Ni2 C32 C42 38.8(5) . .
C42 Ni2 C32 C42 -33(6) 7_665 .
C12 Ni2 C32 C42 99.3(14) 7_665 .
C12 Ni2 C32 C42 82.7(8) . .
C32 Ni2 C32 C42 14.58(12) 7_665 .
C22 Ni2 C32 C42 55.9(9) 7_665 .
C22 Ni2 C32 C42 119.2(5) . .
Ni1 Ni2 C32 C42 71(4) 2_655 .
C22 C32 C42 C52 0.0 . .
Ni2 C32 C42 C52 -60.7(6) . .
C22 C32 C42 Ni2 60.7(6) . .
C1 Ni2 C42 C52 -119.7(14) . .
C52 Ni2 C42 C52 98.0(10) 7_665 .
C42 Ni2 C42 C52 131.1(4) 7_665 .
C12 Ni2 C42 C52 55.4(13) 7_665 .
C12 Ni2 C42 C52 38.5(4) . .
C32 Ni2 C42 C52 -5(6) 7_665 .
C32 Ni2 C42 C52 117.3(4) . .
C22 Ni2 C42 C52 17.8(17) 7_665 .
C22 Ni2 C42 C52 80.8(4) . .
Ni1 Ni2 C42 C52 -46.3(7) 2_655 .
C1 Ni2 C42 C32 123.0(14) . .
C52 Ni2 C42 C32 -19.3(8) 7_665 .
C52 Ni2 C42 C32 -117.3(4) . .
C42 Ni2 C42 C32 13.82(8) 7_665 .
C12 Ni2 C42 C32 -61.9(13) 7_665 .
C12 Ni2 C42 C32 -78.8(7) . .
C32 Ni2 C42 C32 -122(6) 7_665 .
C22 Ni2 C42 C32 -99.5(16) 7_665 .
C22 Ni2 C42 C32 -36.5(4) . .
Ni1 Ni2 C42 C32 -163.6(8) 2_655 .
C32 C42 C52 C12 0.0 . .
Ni2 C42 C52 C12 -63.6(10) . .
C32 C42 C52 Ni2 63.6(10) . .
C22 C12 C52 C42 0.0 . .
Ni2 C12 C52 C42 62.4(8) . .
C22 C12 C52 Ni2 -62.4(8) . .
C1 Ni2 C52 C42 116.6(18) . .
C52 Ni2 C52 C42 -66.0(4) 7_665 .
C42 Ni2 C52 C42 -24.5(12) 7_665 .
C12 Ni2 C52 C42 -104.2(8) 7_665 .
C12 Ni2 C52 C42 -116.8(5) . .
C32 Ni2 C52 C42 2(3) 7_665 .
C32 Ni2 C52 C42 -37.8(2) . .
C22 Ni2 C52 C42 -120(3) 7_665 .
C22 Ni2 C52 C42 -79.8(4) . .
Ni1 Ni2 C52 C42 148.8(7) 2_655 .
C1 Ni2 C52 C12 -126.6(17) . .
C52 Ni2 C52 C12 50.8(5) 7_665 .
C42 Ni2 C52 C12 92.3(10) 7_665 .
C42 Ni2 C52 C12 116.8(5) . .
C12 Ni2 C52 C12 12.7(10) 7_665 .
C32 Ni2 C52 C12 119(3) 7_665 .
C32 Ni2 C52 C12 79.0(6) . .
C22 Ni2 C52 C12 -3(4) 7_665 .
C22 Ni2 C52 C12 37.0(3) . .
Ni1 Ni2 C52 C12 -94.4(6) 2_655 .
C1 Ni1 C11 C21 124.8(15) . .
C51 Ni1 C11 C21 -126.8(13) 8_655 .
C51 Ni1 C11 C21 -117.1(5) . .
C11 Ni1 C11 C21 -95.1(9) 8_655 .
C41 Ni1 C11 C21 8(3) 8_655 .
C41 Ni1 C11 C21 -78.7(4) . .
C21 Ni1 C11 C21 -54.0(7) 8_655 .
C31 Ni1 C11 C21 -16.3(14) 8_655 .
C31 Ni1 C11 C21 -36.5(3) . .
Ni1 Ni1 C11 C21 -8(3) 2_655 .
C1 Ni1 C11 C51 -118.1(15) . .
C51 Ni1 C11 C51 -9.7(12) 8_655 .
C11 Ni1 C11 C51 22.0(9) 8_655 .
C41 Ni1 C11 C51 125(3) 8_655 .
C41 Ni1 C11 C51 38.4(3) . .
C21 Ni1 C11 C51 117.1(5) . .
C21 Ni1 C11 C51 63.1(7) 8_655 .
C31 Ni1 C11 C51 100.8(14) 8_655 .
C31 Ni1 C11 C51 80.6(6) . .
Ni1 Ni1 C11 C51 110(3) 2_655 .
C51 C11 C21 C31 0.0 . .
Ni1 C11 C21 C31 61.2(9) . .
C51 C11 C21 Ni1 -61.2(9) . .
C1 Ni1 C21 C31 127.0(17) . .
C51 Ni1 C21 C31 -93.5(14) 8_655 .
C51 Ni1 C21 C31 -80.1(7) . .
C11 Ni1 C21 C31 -118.8(4) . .
C11 Ni1 C21 C31 -51.6(12) 8_655 .
C41 Ni1 C21 C31 -124(2) 8_655 .
C41 Ni1 C21 C31 -36.6(4) . .
C21 Ni1 C21 C31 -12.31(14) 8_655 .
C31 Ni1 C21 C31 13.7(18) 8_655 .
Ni1 Ni1 C21 C31 58.9(11) 2_655 .
C1 Ni1 C21 C11 -114.2(16) . .
C51 Ni1 C21 C11 25.3(13) 8_655 .
C51 Ni1 C21 C11 38.7(4) . .
C11 Ni1 C21 C11 67.2(11) 8_655 .
C41 Ni1 C21 C11 -5(2) 8_655 .
C41 Ni1 C21 C11 82.2(4) . .
C21 Ni1 C21 C11 106.5(4) 8_655 .
C31 Ni1 C21 C11 132.5(17) 8_655 .
C31 Ni1 C21 C11 118.8(4) . .
Ni1 Ni1 C21 C11 177.8(9) 2_655 .
C11 C21 C31 C41 0.0 . .
Ni1 C21 C31 C41 58.6(5) . .
C11 C21 C31 Ni1 -58.6(5) . .
C1 Ni1 C31 C21 -119.9(14) . .
C51 Ni1 C31 C21 66.7(14) 8_655 .
C51 Ni1 C31 C21 81.3(7) . .
C11 Ni1 C31 C21 37.3(4) . .
C11 Ni1 C31 C21 109.3(18) 8_655 .
C41 Ni1 C31 C21 24.1(7) 8_655 .
C41 Ni1 C31 C21 119.4(4) . .
C21 Ni1 C31 C21 145.3(16) 8_655 .
C31 Ni1 C31 C21 -11.21(10) 8_655 .
Ni1 Ni1 C31 C21 -135.9(8) 2_655 .
C1 Ni1 C31 C41 120.6(13) . .
C51 Ni1 C31 C41 -52.7(13) 8_655 .
C51 Ni1 C31 C41 -38.1(4) . .
C11 Ni1 C31 C41 -82.1(4) . .
C11 Ni1 C31 C41 -10.1(16) 8_655 .
C41 Ni1 C31 C41 -95.3(8) 8_655 .
C21 Ni1 C31 C41 -119.4(4) . .
C21 Ni1 C31 C41 25.8(16) 8_655 .
C31 Ni1 C31 C41 -130.6(4) 8_655 .
Ni1 Ni1 C31 C41 104.6(7) 2_655 .
C21 C31 C41 C51 0.0 . .
Ni1 C31 C41 C51 59.6(9) . .
C21 C31 C41 Ni1 -59.6(9) . .
C1 Ni1 C41 C51 115(2) . .
C51 Ni1 C41 C51 -12.5(9) 8_655 .
C11 Ni1 C41 C51 -38.8(3) . .
C11 Ni1 C41 C51 31(5) 8_655 .
C41 Ni1 C41 C51 -55.6(4) 8_655 .
C21 Ni1 C41 C51 -81.6(6) . .
C21 Ni1 C41 C51 -137(2) 8_655 .
C31 Ni1 C41 C51 -98.0(10) 8_655 .
C31 Ni1 C41 C51 -117.9(5) . .
Ni1 Ni1 C41 C51 154.9(6) 2_655 .
C1 Ni1 C41 C31 -127.2(19) . .
C51 Ni1 C41 C31 105.4(10) 8_655 .
C51 Ni1 C41 C31 117.9(5) . .
C11 Ni1 C41 C31 79.1(5) . .
C11 Ni1 C41 C31 149(5) 8_655 .
C41 Ni1 C41 C31 62.3(4) 8_655 .
C21 Ni1 C41 C31 36.3(3) . .
C21 Ni1 C41 C31 -19(3) 8_655 .
C31 Ni1 C41 C31 19.9(9) 8_655 .
Ni1 Ni1 C41 C31 -87.2(6) 2_655 .
C31 C41 C51 C11 0.0 . .
Ni1 C41 C51 C11 62.8(8) . .
C31 C41 C51 Ni1 -62.8(8) . .
C21 C11 C51 C41 0.0 . .
Ni1 C11 C51 C41 -63.9(8) . .
C21 C11 C51 Ni1 63.9(8) . .
C1 Ni1 C51 C41 -125.5(10) . .
C51 Ni1 C51 C41 135.6(3) 8_655 .
C11 Ni1 C51 C41 116.6(3) . .
C11 Ni1 C51 C41 -17.3(19) 8_655 .
C41 Ni1 C51 C41 100.1(8) 8_655 .
C21 Ni1 C51 C41 78.9(5) . .
C21 Ni1 C51 C41 18.7(12) 8_655 .
C31 Ni1 C51 C41 60.1(14) 8_655 .
C31 Ni1 C51 C41 37.0(4) . .
Ni1 Ni1 C51 C41 -41.7(9) 2_655 .
C1 Ni1 C51 C11 118.0(10) . .
C51 Ni1 C51 C11 18.96(19) 8_655 .
C11 Ni1 C51 C11 -133.9(19) 8_655 .
C41 Ni1 C51 C11 -16.5(7) 8_655 .
C41 Ni1 C51 C11 -116.6(3) . .
C21 Ni1 C51 C11 -37.7(4) . .
C21 Ni1 C51 C11 -97.9(12) 8_655 .
C31 Ni1 C51 C11 -56.5(13) 8_655 .
C31 Ni1 C51 C11 -79.6(5) . .
Ni1 Ni1 C51 C11 -158.3(9) 2_655 .
C40 O10 C10 O10 -33(2) . 8_655
C40 O10 C10 C20 61.4(18) . .
O10 O10 C10 C20 94.2(12) 8_655 .
O10 C10 C20 C30 38.3(10) 8_655 .
O10 C10 C20 C30 -38.3(10) . .
C10 C20 C30 C40 0.000(13) . .
C20 C30 C40 O10 -37.8(11) . 8_655
C20 C30 C40 O10 37.8(11) . .
C10 O10 C40 C30 -63.4(19) . .
O10 O10 C40 C30 -95.9(11) 8_655 .
C10 O10 C40 O10 32(2) . 8_655
