#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:00:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179821 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/17/7011755.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_7011755
loop_
_publ_author_name
'Taylor, Jesse W.'
'Englich, Ulrich'
'Ruhlandt-Senge, Karin'
'Spencer, James T.'
_publ_section_title
;
 Formation of new nickel-containing nineteen-vertex metallaborane
 clusters prepared from the anti-B18H22 borane cluster: molecular
 structures of [Ni(THF)4(H2O)2][B18H20Ni(η5-C5H5)]2 and
 [B18H19(2-THF)Ni(η5-C5H5)]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3392
_journal_paper_doi               10.1039/b203594d
_journal_year                    2002
_chemical_formula_sum            'C42 H118 B36 Ni3 O10'
_chemical_formula_weight         1348.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.2020(10)
_cell_angle_beta                 98.9130(10)
_cell_angle_gamma                99.04
_cell_formula_units_Z            1
_cell_length_a                   12.1061(3)
_cell_length_b                   12.7869(3)
_cell_length_c                   13.6348(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_volume                     1826.98(7)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        No
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0604
_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)+(0.0970P)²+1.7566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6561
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203594d.txt
_cod_data_source_block           ube051
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1827.01(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011755
#BEGIN Tags that were not found in dictionaries:
_refine_ls_weighting_scheme_1    0.0970
_refine_ls_weighting_scheme_2    1.7566
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 0.5000 0.02507(14) Uani 1 2 d S . .
O1 O 0.0590(2) 0.34285(19) 0.44258(19) 0.0330(5) Uani 1 1 d . . .
C6 C 0.0006(3) 0.2352(3) 0.4438(4) 0.0457(8) Uani 1 1 d . . .
H6B H -0.0796 0.2061 0.3970 0.055 Uiso 1 1 calc R . .
H6C H -0.0018 0.2516 0.5211 0.055 Uiso 1 1 calc R . .
C7 C 0.0674(4) 0.1442(4) 0.3980(5) 0.0730(15) Uani 1 1 d . . .
H7A H 0.1102 0.1318 0.4586 0.088 Uiso 1 1 calc R . .
H7B H 0.0149 0.0671 0.3409 0.088 Uiso 1 1 calc R . .
C8 C 0.1457(6) 0.1899(4) 0.3493(6) 0.093(2) Uani 1 1 d . . .
H8C H 0.1140 0.1539 0.2674 0.112 Uiso 1 1 calc R . .
H8D H 0.2206 0.1703 0.3634 0.112 Uiso 1 1 calc R . .
C9 C 0.1624(3) 0.3246(3) 0.4020(3) 0.0416(8) Uani 1 1 d . . .
H9B H 0.2329 0.3660 0.4644 0.050 Uiso 1 1 calc R . .
H9C H 0.1682 0.3539 0.3460 0.050 Uiso 1 1 calc R . .
O2 O -0.0946(2) 0.4438(2) 0.33794(18) 0.0360(5) Uani 1 1 d . . .
C10 C -0.1993(3) 0.4775(3) 0.3085(3) 0.0374(7) Uani 1 1 d . . .
H10A H -0.1818 0.5623 0.3246 0.045 Uiso 1 1 calc R . .
H10C H -0.2555 0.4648 0.3504 0.045 Uiso 1 1 calc R . .
C11 C -0.2463(3) 0.3959(3) 0.1836(3) 0.0413(8) Uani 1 1 d . . .
H11A H -0.2946 0.4320 0.1479 0.050 Uiso 1 1 calc R . .
H11B H -0.2923 0.3172 0.1687 0.050 Uiso 1 1 calc R . .
C12 C -0.1367(3) 0.3848(3) 0.1421(3) 0.0418(8) Uani 1 1 d . . .
H12B H -0.1504 0.3095 0.0724 0.050 Uiso 1 1 calc R . .
H12C H -0.1076 0.4529 0.1284 0.050 Uiso 1 1 calc R . .
C13 C -0.0526(3) 0.3855(3) 0.2376(3) 0.0363(7) Uani 1 1 d . . .
H13B H -0.0508 0.3030 0.2224 0.044 Uiso 1 1 calc R . .
H13C H 0.0262 0.4303 0.2474 0.044 Uiso 1 1 calc R . .
O3 O 0.1348(2) 0.5814(2) 0.46371(19) 0.0332(5) Uani 1 1 d D . .
H501 H 0.201(3) 0.592(4) 0.494(3) 0.050 Uiso 1 1 d D . .
H502 H 0.129(4) 0.606(4) 0.418(3) 0.050 Uiso 1 1 d D . .
Ni7 Ni -0.72496(3) 0.10450(3) 0.01474(3) 0.02984(13) Uani 1 1 d . . .
B1 B -0.5963(3) 0.3884(3) 0.1461(3) 0.0309(7) Uani 1 1 d . . .
H1A H -0.521(3) 0.459(3) 0.212(3) 0.039(10) Uiso 1 1 d . . .
B2 B -0.6730(3) 0.2665(3) 0.1584(3) 0.0319(7) Uani 1 1 d . . .
H2A H -0.652(3) 0.258(3) 0.229(3) 0.043(10) Uiso 1 1 d . . .
B3 B -0.5827(3) 0.2418(3) 0.0579(3) 0.0314(7) Uani 1 1 d . . .
H3A H -0.495(3) 0.221(3) 0.070(3) 0.041(10) Uiso 1 1 d . . .
B4 B -0.5973(3) 0.3466(3) 0.0040(3) 0.0304(7) Uani 1 1 d . . .
H4A H -0.529(3) 0.396(3) -0.016(3) 0.040(10) Uiso 1 1 d . . .
B5 B -0.6973(3) 0.4276(3) 0.0656(3) 0.0321(7) Uani 1 1 d . . .
H5A H -0.686(3) 0.514(4) 0.068(3) 0.043(10) Uiso 1 1 d . . .
B6 B -0.7409(3) 0.3826(3) 0.1642(3) 0.0341(7) Uani 1 1 d . . .
H6A H -0.761(3) 0.442(3) 0.242(3) 0.039(10) Uiso 1 1 d . . .
B8 B -0.8217(3) 0.2321(3) 0.0918(3) 0.0318(7) Uani 1 1 d . . .
H8A H -0.890(3) 0.204(3) 0.121(3) 0.042(10) Uiso 1 1 d . . .
B9 B -0.8371(3) 0.3355(3) 0.0326(3) 0.0332(7) Uani 1 1 d . . .
H8B H -0.863(4) 0.216(5) -0.018(4) 0.077(15) Uiso 1 1 d . . .
H9A H -0.914(4) 0.364(4) 0.022(3) 0.047(11) Uiso 1 1 d . . .
B10 B -0.7427(3) 0.3107(3) -0.0720(3) 0.0317(7) Uani 1 1 d . . .
B11 B -0.6711(3) 0.1894(3) -0.0851(3) 0.0296(7) Uani 1 1 d . . .
B12 B -0.7815(4) 0.1448(4) -0.3089(3) 0.0404(8) Uani 1 1 d . . .
H12A H -0.855(3) 0.093(3) -0.389(3) 0.042(10) Uiso 1 1 d . . .
B13 B -0.8088(3) 0.1654(3) -0.1802(3) 0.0351(7) Uani 1 1 d . . .
H13A H -0.890(3) 0.115(3) -0.180(3) 0.041(10) Uiso 1 1 d . . .
B14 B -0.7059(4) 0.0834(3) -0.2330(3) 0.0371(8) Uani 1 1 d . . .
H14A H -0.726(3) -0.012(4) -0.254(3) 0.046(11) Uiso 1 1 d . . .
B15 B -0.6405(4) 0.1273(3) -0.3250(3) 0.0401(8) Uani 1 1 d . . .
H15A H -0.627(4) 0.066(4) -0.403(4) 0.054(12) Uiso 1 1 d . . .
B16 B -0.6812(4) 0.2642(4) -0.3037(3) 0.0436(9) Uani 1 1 d . . .
H16A H -0.689(4) 0.290(4) -0.371(4) 0.057(12) Uiso 1 1 d . . .
H16B H -0.596(3) 0.339(3) -0.223(3) 0.025(8) Uiso 1 1 d . . .
B17 B -0.7950(4) 0.2852(4) -0.2171(3) 0.0408(9) Uani 1 1 d . . .
H10B H -0.725(4) 0.365(4) -0.134(4) 0.067(14) Uiso 1 1 d . . .
H17A H -0.874(3) 0.312(3) -0.244(3) 0.048(12) Uiso 1 1 d . . .
B18 B -0.5590(4) 0.1569(4) -0.1919(3) 0.0395(8) Uani 1 1 d . . .
H18A H -0.492(4) 0.119(4) -0.175(4) 0.059(13) Uiso 1 1 d . . .
B19 B -0.5366(4) 0.2602(4) -0.2470(3) 0.0379(8) Uani 1 1 d . . .
H18B H -0.515(3) 0.274(3) -0.142(3) 0.043(10) Uiso 1 1 d . . .
H19A H -0.462(4) 0.296(4) -0.265(4) 0.056(12) Uiso 1 1 d . . .
C1 C -0.8106(4) -0.0699(3) -0.1021(3) 0.0490(9) Uani 1 1 d . . .
H1C H -0.8585 -0.0911 -0.1732 0.059 Uiso 1 1 calc R . .
C2 C -0.6914(4) -0.0606(3) -0.0771(3) 0.0456(9) Uani 1 1 d . . .
H2C H -0.6438 -0.0696 -0.1280 0.055 Uiso 1 1 calc R . .
C3 C -0.6542(3) -0.0363(3) 0.0337(3) 0.0432(8) Uani 1 1 d . . .
H3C H -0.5786 -0.0319 0.0696 0.052 Uiso 1 1 calc R . .
C4 C -0.7466(4) -0.0194(3) 0.0834(3) 0.0473(9) Uani 1 1 d . . .
H4C H -0.7442 0.0029 0.1598 0.057 Uiso 1 1 calc R . .
C5 C -0.8459(3) -0.0420(3) -0.0022(4) 0.0540(11) Uani 1 1 d . . .
H5C H -0.9217 -0.0387 0.0070 0.065 Uiso 1 1 calc R . .
O1S O 0.1362(3) 0.7097(2) 0.3430(2) 0.0462(6) Uani 1 1 d . . .
C1S C 0.1417(5) 0.6676(4) 0.2284(3) 0.0575(11) Uani 1 1 d . . .
H1SA H 0.0648 0.6196 0.1778 0.069 Uiso 1 1 calc R . .
H1SB H 0.1970 0.6167 0.2119 0.069 Uiso 1 1 calc R . .
C2S C 0.1803(5) 0.7741(4) 0.2114(4) 0.0633(12) Uani 1 1 d . . .
H2SA H 0.1141 0.7909 0.1733 0.076 Uiso 1 1 calc R . .
H2SB H 0.2381 0.7616 0.1661 0.076 Uiso 1 1 calc R . .
C3S C 0.2327(5) 0.8744(4) 0.3273(4) 0.0640(12) Uani 1 1 d . . .
H3SA H 0.2222 0.9515 0.3321 0.077 Uiso 1 1 calc R . .
H3SB H 0.3161 0.8810 0.3513 0.077 Uiso 1 1 calc R . .
C4S C 0.1658(5) 0.8375(4) 0.3963(4) 0.0657(13) Uani 1 1 d . . .
H4SA H 0.2133 0.8700 0.4737 0.079 Uiso 1 1 calc R . .
H4SB H 0.0952 0.8674 0.3992 0.079 Uiso 1 1 calc R . .
O2S O 0.3601(2) 0.6342(3) 0.5506(3) 0.0585(7) Uani 1 1 d . . .
C5S C 0.4340(6) 0.6397(7) 0.4786(6) 0.114(3) Uani 1 1 d . . .
H5SA H 0.4802 0.5799 0.4669 0.137 Uiso 1 1 calc R . .
H5SB H 0.3873 0.6233 0.4049 0.137 Uiso 1 1 calc R . .
C6S C 0.5078(8) 0.7571(8) 0.5331(6) 0.153(5) Uani 1 1 d . . .
H6SA H 0.5889 0.7533 0.5521 0.183 Uiso 1 1 calc R . .
H6SB H 0.5017 0.7936 0.4820 0.183 Uiso 1 1 calc R . .
C7S C 0.4764(3) 0.8285(4) 0.6323(3) 0.0785(15) Uani 1 1 d . . .
H7SA H 0.4375 0.8872 0.6223 0.094 Uiso 1 1 calc R . .
H7SB H 0.5451 0.8717 0.6964 0.094 Uiso 1 1 calc R . .
C8S C 0.3969(3) 0.7415(4) 0.6493(3) 0.0678(13) Uani 1 1 d R . .
H8SA H 0.4367 0.7284 0.7107 0.081 Uiso 1 1 calc R . .
H8SB H 0.3296 0.7724 0.6703 0.081 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
O3 Ni1 O3 180.0 . 2_566 ?
O3 Ni1 O2 92.00(9) . 2_566 ?
O3 Ni1 O2 88.00(9) 2_566 2_566 ?
O3 Ni1 O2 88.00(9) . . ?
O3 Ni1 O2 92.00(9) 2_566 . ?
O2 Ni1 O2 179.999(1) 2_566 . ?
O3 Ni1 O1 89.52(9) . . ?
O3 Ni1 O1 90.48(9) 2_566 . ?
O2 Ni1 O1 90.66(9) 2_566 . ?
O2 Ni1 O1 89.34(9) . . ?
O3 Ni1 O1 90.48(9) . 2_566 ?
O3 Ni1 O1 89.52(9) 2_566 2_566 ?
O2 Ni1 O1 89.34(9) 2_566 2_566 ?
O2 Ni1 O1 90.66(9) . 2_566 ?
O1 Ni1 O1 180.00(11) . 2_566 ?
C6 O1 C9 109.8(2) . . ?
C6 O1 Ni1 122.47(19) . . ?
C9 O1 Ni1 127.72(19) . . ?
O1 C6 C7 107.0(3) . . ?
O1 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
O1 C6 H6C 110.3 . . ?
C7 C6 H6C 110.3 . . ?
H6B C6 H6C 108.6 . . ?
C8 C7 C6 106.4(4) . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 H8C 110.1 . . ?
C9 C8 H8C 110.1 . . ?
C7 C8 H8D 110.1 . . ?
C9 C8 H8D 110.1 . . ?
H8C C8 H8D 108.4 . . ?
O1 C9 C8 103.6(3) . . ?
O1 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
O1 C9 H9C 111.0 . . ?
C8 C9 H9C 111.0 . . ?
H9B C9 H9C 109.0 . . ?
C10 O2 C13 109.5(2) . . ?
C10 O2 Ni1 125.19(19) . . ?
C13 O2 Ni1 124.20(18) . . ?
O2 C10 C11 104.4(3) . . ?
O2 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
O2 C10 H10C 110.9 . . ?
C11 C10 H10C 110.9 . . ?
H10A C10 H10C 108.9 . . ?
C10 C11 C12 102.6(3) . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C12 C11 H11B 111.2 . . ?
H11A C11 H11B 109.2 . . ?
C13 C12 C11 103.4(3) . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12C 111.1 . . ?
C11 C12 H12C 111.1 . . ?
H12B C12 H12C 109.0 . . ?
O2 C13 C12 106.2(3) . . ?
O2 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
O2 C13 H13C 110.5 . . ?
C12 C13 H13C 110.5 . . ?
H13B C13 H13C 108.7 . . ?
Ni1 O3 H501 123(3) . . ?
Ni1 O3 H502 125(3) . . ?
H501 O3 H502 111(4) . . ?
B3 Ni7 B2 52.85(14) . . ?
B3 Ni7 C1 144.27(16) . . ?
B2 Ni7 C1 162.44(16) . . ?
B3 Ni7 C2 110.68(15) . . ?
B2 Ni7 C2 147.13(16) . . ?
C1 Ni7 C2 39.39(16) . . ?
B3 Ni7 C5 166.90(16) . . ?
B2 Ni7 C5 123.05(17) . . ?
C1 Ni7 C5 39.45(17) . . ?
C2 Ni7 C5 65.58(16) . . ?
B3 Ni7 B8 90.28(14) . . ?
B2 Ni7 B8 49.72(14) . . ?
C1 Ni7 B8 120.20(16) . . ?
C2 Ni7 B8 158.88(15) . . ?
C5 Ni7 B8 94.53(15) . . ?
B3 Ni7 C4 127.47(15) . . ?
B2 Ni7 C4 101.43(14) . . ?
C1 Ni7 C4 65.50(15) . . ?
C2 Ni7 C4 64.16(15) . . ?
C5 Ni7 C4 39.44(16) . . ?
B8 Ni7 C4 105.51(14) . . ?
B3 Ni7 B11 51.48(14) . . ?
B2 Ni7 B11 91.24(13) . . ?
C1 Ni7 B11 104.50(15) . . ?
C2 Ni7 B11 97.65(13) . . ?
C5 Ni7 B11 140.00(17) . . ?
B8 Ni7 B11 93.47(13) . . ?
C4 Ni7 B11 161.01(14) . . ?
B3 Ni7 C3 104.95(14) . . ?
B2 Ni7 C3 113.20(14) . . ?
C1 Ni7 C3 64.14(15) . . ?
C2 Ni7 C3 37.63(15) . . ?
C5 Ni7 C3 64.06(14) . . ?
B8 Ni7 C3 140.79(14) . . ?
C4 Ni7 C3 37.24(15) . . ?
B11 Ni7 C3 124.40(14) . . ?
B2 B1 B4 110.3(2) . . ?
B2 B1 B5 107.4(3) . . ?
B4 B1 B5 60.39(19) . . ?
B2 B1 B3 62.0(2) . . ?
B4 B1 B3 60.55(18) . . ?
B5 B1 B3 108.4(2) . . ?
B2 B1 B6 60.0(2) . . ?
B4 B1 B6 110.0(3) . . ?
B5 B1 B6 59.8(2) . . ?
B3 B1 B6 110.5(2) . . ?
B2 B1 H1A 124.4(19) . . ?
B4 B1 H1A 117.7(19) . . ?
B5 B1 H1A 120(2) . . ?
B3 B1 H1A 121(2) . . ?
B6 B1 H1A 121.4(19) . . ?
B1 B2 B8 109.4(2) . . ?
B1 B2 B6 60.8(2) . . ?
B8 B2 B6 59.5(2) . . ?
B1 B2 B3 59.64(19) . . ?
B8 B2 B3 111.7(2) . . ?
B6 B2 B3 109.2(2) . . ?
B1 B2 Ni7 116.1(2) . . ?
B8 B2 Ni7 67.78(17) . . ?
B6 B2 Ni7 118.6(2) . . ?
B3 B2 Ni7 63.42(15) . . ?
B1 B2 H2A 121(2) . . ?
B8 B2 H2A 118(2) . . ?
B6 B2 H2A 118(2) . . ?
B3 B2 H2A 123(2) . . ?
Ni7 B2 H2A 113(2) . . ?
B1 B3 B4 59.18(19) . . ?
B1 B3 B2 58.32(19) . . ?
B4 B3 B2 106.2(2) . . ?
B1 B3 B11 109.0(2) . . ?
B4 B3 B11 60.07(18) . . ?
B2 B3 B11 111.1(2) . . ?
B1 B3 Ni7 115.2(2) . . ?
B4 B3 Ni7 117.7(2) . . ?
B2 B3 Ni7 63.73(16) . . ?
B11 B3 Ni7 67.64(16) . . ?
B1 B3 H3A 118.7(19) . . ?
B4 B3 H3A 117.6(19) . . ?
B2 B3 H3A 124.3(19) . . ?
B11 B3 H3A 119.7(19) . . ?
Ni7 B3 H3A 116.3(19) . . ?
B1 B4 B10 108.1(3) . . ?
B1 B4 B5 60.1(2) . . ?
B10 B4 B5 59.0(2) . . ?
B1 B4 B3 60.27(19) . . ?
B10 B4 B3 108.8(2) . . ?
B5 B4 B3 108.0(2) . . ?
B1 B4 B11 110.8(2) . . ?
B10 B4 B11 61.77(19) . . ?
B5 B4 B11 109.9(3) . . ?
B3 B4 B11 61.23(18) . . ?
B1 B4 H4A 119.5(19) . . ?
B10 B4 H4A 119(2) . . ?
B5 B4 H4A 116(2) . . ?
B3 B4 H4A 126(2) . . ?
B11 B4 H4A 124(2) . . ?
B10 B5 B9 65.8(2) . . ?
B10 B5 B1 108.4(2) . . ?
B9 B5 B1 109.4(2) . . ?
B10 B5 B6 112.2(2) . . ?
B9 B5 B6 59.8(2) . . ?
B1 B5 B6 60.5(2) . . ?
B10 B5 B4 60.1(2) . . ?
B9 B5 B4 113.4(2) . . ?
B1 B5 B4 59.48(19) . . ?
B6 B5 B4 109.8(2) . . ?
B10 B5 H5A 112(2) . . ?
B9 B5 H5A 121(2) . . ?
B1 B5 H5A 125(2) . . ?
B6 B5 H5A 129(2) . . ?
B4 B5 H5A 114(2) . . ?
B8 B6 B9 62.5(2) . . ?
B8 B6 B2 60.0(2) . . ?
B9 B6 B2 109.5(2) . . ?
B8 B6 B5 109.1(2) . . ?
B9 B6 B5 59.6(2) . . ?
B2 B6 B5 106.7(2) . . ?
B8 B6 B1 108.5(2) . . ?
B9 B6 B1 108.7(2) . . ?
B2 B6 B1 59.2(2) . . ?
B5 B6 B1 59.8(2) . . ?
B8 B6 H6A 118(2) . . ?
B9 B6 H6A 120(2) . . ?
B2 B6 H6A 121(2) . . ?
B5 B6 H6A 124(2) . . ?
B1 B6 H6A 123(2) . . ?
B6 B8 B2 60.5(2) . . ?
B6 B8 B9 58.9(2) . . ?
B2 B8 B9 107.0(2) . . ?
B6 B8 Ni7 114.9(2) . . ?
B2 B8 Ni7 62.50(16) . . ?
B9 B8 Ni7 114.9(2) . . ?
B6 B8 H8A 120(2) . . ?
B2 B8 H8A 124(2) . . ?
B9 B8 H8A 119(2) . . ?
Ni7 B8 H8A 117(2) . . ?
B6 B8 H8B 103(2) . . ?
B2 B8 H8B 124(2) . . ?
B9 B8 H8B 46(2) . . ?
Ni7 B8 H8B 85(2) . . ?
H8A B8 H8B 111(3) . . ?
B5 B9 B6 60.6(2) . . ?
B5 B9 B8 106.7(2) . . ?
B6 B9 B8 58.6(2) . . ?
B5 B9 B10 56.79(19) . . ?
B6 B9 B10 105.7(2) . . ?
B8 B9 B10 107.7(2) . . ?
B5 B9 H8B 124(2) . . ?
B6 B9 H8B 106(2) . . ?
B8 B9 H8B 50(2) . . ?
B10 B9 H8B 81(2) . . ?
B5 B9 H9A 123(2) . . ?
B6 B9 H9A 124(2) . . ?
B8 B9 H9A 123(2) . . ?
B10 B9 H9A 121(2) . . ?
H8B B9 H9A 109(3) . . ?
B5 B10 B13 157.2(3) . . ?
B5 B10 B4 60.9(2) . . ?
B13 B10 B4 120.3(2) . . ?
B5 B10 B17 140.2(3) . . ?
B13 B10 B17 59.7(2) . . ?
B4 B10 B17 127.6(3) . . ?
B5 B10 B11 110.3(2) . . ?
B13 B10 B11 61.20(19) . . ?
B4 B10 B11 60.41(19) . . ?
B17 B10 B11 105.0(2) . . ?
B5 B10 B9 57.5(2) . . ?
B13 B10 B9 104.2(3) . . ?
B4 B10 B9 107.4(2) . . ?
B17 B10 B9 123.9(3) . . ?
B11 B10 B9 111.8(2) . . ?
B5 B10 H10B 104(2) . . ?
B13 B10 H10B 99(2) . . ?
B4 B10 H10B 98(2) . . ?
B17 B10 H10B 41(2) . . ?
B11 B10 H10B 119(2) . . ?
B9 B10 H10B 130(2) . . ?
B14 B11 B4 137.3(3) . . ?
B14 B11 B13 58.7(2) . . ?
B4 B11 B13 113.7(2) . . ?
B14 B11 B3 148.2(3) . . ?
B4 B11 B3 58.70(18) . . ?
B13 B11 B3 150.1(3) . . ?
B14 B11 B10 107.3(2) . . ?
B4 B11 B10 57.82(19) . . ?
B13 B11 B10 57.01(19) . . ?
B3 B11 B10 103.8(2) . . ?
B14 B11 B18 52.6(2) . . ?
B4 B11 B18 95.3(2) . . ?
B13 B11 B18 102.2(2) . . ?
B3 B11 B18 107.2(2) . . ?
B10 B11 B18 116.1(2) . . ?
B14 B11 Ni7 111.7(2) . . ?
B4 B11 Ni7 110.93(19) . . ?
B13 B11 Ni7 102.4(2) . . ?
B3 B11 Ni7 60.88(14) . . ?
B10 B11 Ni7 111.5(2) . . ?
B18 B11 Ni7 132.43(19) . . ?
B17 B12 B13 61.8(2) . . ?
B17 B12 B16 66.6(2) . . ?
B13 B12 B16 115.3(3) . . ?
B17 B12 B14 110.1(3) . . ?
B13 B12 B14 61.1(2) . . ?
B16 B12 B14 107.5(3) . . ?
B17 B12 B15 118.5(3) . . ?
B13 B12 B15 116.0(3) . . ?
B16 B12 B15 61.3(2) . . ?
B14 B12 B15 61.1(2) . . ?
B17 B12 H12A 115(2) . . ?
B13 B12 H12A 119.6(19) . . ?
B16 B12 H12A 115.6(19) . . ?
B14 B12 H12A 127(2) . . ?
B15 B12 H12A 116(2) . . ?
B12 B13 B10 112.4(3) . . ?
B12 B13 B14 60.0(2) . . ?
B10 B13 B14 112.6(3) . . ?
B12 B13 B17 59.0(2) . . ?
B10 B13 B17 62.6(2) . . ?
B14 B13 B17 107.0(3) . . ?
B12 B13 B11 107.9(3) . . ?
B10 B13 B11 61.79(19) . . ?
B14 B13 B11 60.1(2) . . ?
B17 B13 B11 107.5(3) . . ?
B12 B13 H13A 118(2) . . ?
B10 B13 H13A 121(2) . . ?
B14 B13 H13A 117(2) . . ?
B17 B13 H13A 125(2) . . ?
B11 B13 H13A 122(2) . . ?
B18 B14 B12 108.0(3) . . ?
B18 B14 B13 119.8(3) . . ?
B12 B14 B13 58.9(2) . . ?
B18 B14 B15 59.7(2) . . ?
B12 B14 B15 59.9(2) . . ?
B13 B14 B15 112.9(3) . . ?
B18 B14 B11 71.9(2) . . ?
B12 B14 B11 107.8(3) . . ?
B13 B14 B11 61.2(2) . . ?
B15 B14 B11 118.3(3) . . ?
B18 B14 H14A 116(2) . . ?
B12 B14 H14A 124(2) . . ?
B13 B14 H14A 117(2) . . ?
B15 B14 H14A 118(2) . . ?
B11 B14 H14A 117(2) . . ?
B19 B15 B18 61.2(2) . . ?
B19 B15 B12 111.7(3) . . ?
B18 B15 B12 106.4(3) . . ?
B19 B15 B16 61.9(2) . . ?
B18 B15 B16 105.2(3) . . ?
B12 B15 B16 58.6(2) . . ?
B19 B15 B14 109.9(3) . . ?
B18 B15 B14 58.5(2) . . ?
B12 B15 B14 59.1(2) . . ?
B16 B15 B14 103.9(3) . . ?
B19 B15 H15A 117(2) . . ?
B18 B15 H15A 124(2) . . ?
B12 B15 H15A 122(2) . . ?
B16 B15 H15A 123(2) . . ?
B14 B15 H15A 125(2) . . ?
B12 B16 B15 60.1(2) . . ?
B12 B16 B19 108.6(3) . . ?
B15 B16 B19 56.8(2) . . ?
B12 B16 B17 56.4(2) . . ?
B15 B16 B17 108.9(3) . . ?
B19 B16 B17 121.2(3) . . ?
B12 B16 H16A 123(2) . . ?
B15 B16 H16A 120(2) . . ?
B19 B16 H16A 115(2) . . ?
B17 B16 H16A 119(2) . . ?
B12 B16 H16B 128.1(15) . . ?
B15 B16 H16B 99.2(15) . . ?
B19 B16 H16B 45.1(15) . . ?
B17 B16 H16B 95.9(15) . . ?
H16A B16 H16B 109(3) . . ?
B12 B17 B13 59.2(2) . . ?
B12 B17 B10 108.5(3) . . ?
B13 B17 B10 57.72(19) . . ?
B12 B17 B16 57.1(2) . . ?
B13 B17 B16 105.8(3) . . ?
B10 B17 B16 115.1(3) . . ?
B12 B17 H10B 130(2) . . ?
B13 B17 H10B 101(2) . . ?
B10 B17 H10B 46(2) . . ?
B16 B17 H10B 92(2) . . ?
B12 B17 H17A 116.2(19) . . ?
B13 B17 H17A 120(2) . . ?
B10 B17 H17A 122.3(19) . . ?
B16 B17 H17A 119.0(19) . . ?
H10B B17 H17A 114(3) . . ?
B14 B18 B15 61.8(2) . . ?
B14 B18 B19 109.9(3) . . ?
B15 B18 B19 58.0(2) . . ?
B14 B18 B11 55.5(2) . . ?
B15 B18 B11 106.8(3) . . ?
B19 B18 B11 114.5(2) . . ?
B14 B18 H18A 124(2) . . ?
B15 B18 H18A 127(2) . . ?
B19 B18 H18A 120(2) . . ?
B11 B18 H18A 117(2) . . ?
B14 B18 H18B 126.3(17) . . ?
B15 B18 H18B 103.5(17) . . ?
B19 B18 H18B 48.7(16) . . ?
B11 B18 H18B 86.9(17) . . ?
H18A B18 H18B 107(3) . . ?
B15 B19 B18 60.8(2) . . ?
B15 B19 B16 61.4(2) . . ?
B18 B19 B16 104.6(3) . . ?
B15 B19 H16B 103.3(15) . . ?
B18 B19 H16B 116.6(15) . . ?
B16 B19 H16B 44.7(14) . . ?
B15 B19 H18B 105.2(17) . . ?
B18 B19 H18B 47.7(17) . . ?
B16 B19 H18B 115.8(17) . . ?
H16B B19 H18B 92(2) . . ?
B15 B19 H19A 130(2) . . ?
B18 B19 H19A 131(2) . . ?
B16 B19 H19A 123(2) . . ?
H16B B19 H19A 107(3) . . ?
H18B B19 H19A 112(3) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 Ni7 70.7(2) . . ?
C5 C1 Ni7 70.7(2) . . ?
C2 C1 H1C 126.4 . . ?
C5 C1 H1C 126.4 . . ?
Ni7 C1 H1C 123.8 . . ?
C3 C2 C1 109.1(4) . . ?
C3 C2 Ni7 75.6(2) . . ?
C1 C2 Ni7 69.9(2) . . ?
C3 C2 H2C 125.4 . . ?
C1 C2 H2C 125.4 . . ?
Ni7 C2 H2C 120.7 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Ni7 66.78(19) . . ?
C4 C3 Ni7 69.69(19) . . ?
C2 C3 H3C 125.7 . . ?
C4 C3 H3C 125.7 . . ?
Ni7 C3 H3C 129.4 . . ?
C3 C4 C5 107.3(3) . . ?
C3 C4 Ni7 73.07(19) . . ?
C5 C4 Ni7 67.7(2) . . ?
C3 C4 H4C 126.3 . . ?
C5 C4 H4C 126.3 . . ?
Ni7 C4 H4C 124.5 . . ?
C1 C5 C4 107.6(3) . . ?
C1 C5 Ni7 69.8(2) . . ?
C4 C5 Ni7 72.9(2) . . ?
C1 C5 H5C 126.2 . . ?
C4 C5 H5C 126.2 . . ?
Ni7 C5 H5C 122.8 . . ?
C4S O1S C1S 108.3(3) . . ?
O1S C1S C2S 107.7(3) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 104.6(3) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C2S C3S C4S 102.5(4) . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 106.5(3) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C8S O2S C5S 107.7(4) . . ?
C6S C5S O2S 106.8(5) . . ?
C6S C5S H5SA 110.4 . . ?
O2S C5S H5SA 110.4 . . ?
C6S C5S H5SB 110.4 . . ?
O2S C5S H5SB 110.4 . . ?
H5SA C5S H5SB 108.6 . . ?
C7S C6S C5S 110.3(5) . . ?
C7S C6S H6SA 109.6 . . ?
C5S C6S H6SA 109.6 . . ?
C7S C6S H6SB 109.6 . . ?
C5S C6S H6SB 109.6 . . ?
H6SA C6S H6SB 108.1 . . ?
C6S C7S C8S 103.8(3) . . ?
C6S C7S H7SA 111.0 . . ?
C8S C7S H7SA 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 109.0(2) . . ?
O2S C8S H8SA 109.9 . . ?
C7S C8S H8SA 109.9 . . ?
O2S C8S H8SB 109.9 . . ?
C7S C8S H8SB 109.9 . . ?
H8SA C8S H8SB 108.3 . . ?
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
Ni1 O3 2.036(2) . ?
Ni1 O3 2.036(2) 2_566 ?
Ni1 O2 2.077(2) 2_566 ?
Ni1 O2 2.077(2) . ?
Ni1 O1 2.109(2) . ?
Ni1 O1 2.109(2) 2_566 ?
O1 C6 1.453(4) . ?
O1 C9 1.457(4) . ?
C6 C7 1.494(5) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C7 C8 1.426(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(5) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
O2 C10 1.455(4) . ?
O2 C13 1.467(4) . ?
C10 C11 1.521(5) . ?
C10 H10A 0.9900 . ?
C10 H10C 0.9900 . ?
C11 C12 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(5) . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
O3 H501 0.81(3) . ?
O3 H502 0.80(3) . ?
Ni7 B3 2.062(4) . ?
Ni7 B2 2.068(4) . ?
Ni7 C1 2.079(3) . ?
Ni7 C2 2.090(3) . ?
Ni7 C5 2.090(4) . ?
Ni7 B8 2.158(4) . ?
Ni7 C4 2.159(3) . ?
Ni7 B11 2.184(3) . ?
Ni7 C3 2.203(3) . ?
B1 B2 1.771(5) . ?
B1 B4 1.776(5) . ?
B1 B5 1.787(5) . ?
B1 B3 1.796(5) . ?
B1 B6 1.800(5) . ?
B1 H1A 1.12(4) . ?
B2 B8 1.779(5) . ?
B2 B6 1.786(5) . ?
B2 B3 1.838(5) . ?
B2 H2A 1.02(4) . ?
B3 B4 1.801(5) . ?
B3 B11 1.847(5) . ?
B3 H3A 1.14(4) . ?
B4 B10 1.778(5) . ?
B4 B5 1.792(5) . ?
B4 B11 1.826(5) . ?
B4 H4A 1.10(4) . ?
B5 B10 1.758(5) . ?
B5 B9 1.772(5) . ?
B5 B6 1.788(5) . ?
B5 H5A 1.08(4) . ?
B6 B8 1.769(5) . ?
B6 B9 1.774(5) . ?
B6 H6A 1.10(4) . ?
B8 B9 1.838(5) . ?
B8 H8A 1.06(4) . ?
B8 H8B 1.42(5) . ?
B9 B10 1.916(5) . ?
B9 H8B 1.34(5) . ?
B9 H9A 1.06(4) . ?
B10 B13 1.761(5) . ?
B10 B17 1.849(5) . ?
B10 B11 1.850(5) . ?
B10 H10B 1.32(5) . ?
B11 B14 1.820(5) . ?
B11 B13 1.840(5) . ?
B11 B18 2.100(5) . ?
B12 B17 1.749(6) . ?
B12 B13 1.754(5) . ?
B12 B16 1.763(6) . ?
B12 B14 1.775(6) . ?
B12 B15 1.790(6) . ?
B12 H12A 1.15(4) . ?
B13 B14 1.794(6) . ?
B13 B17 1.799(5) . ?
B13 H13A 1.08(4) . ?
B14 B18 1.754(6) . ?
B14 B15 1.811(6) . ?
B14 H14A 1.10(4) . ?
B15 B19 1.725(6) . ?
B15 B18 1.775(6) . ?
B15 B16 1.810(6) . ?
B15 H15A 1.07(4) . ?
B16 B19 1.819(6) . ?
B16 B17 1.927(6) . ?
B16 H16A 1.10(4) . ?
B16 H16B 1.28(3) . ?
B17 H10B 1.22(5) . ?
B17 H17A 1.13(4) . ?
B18 B19 1.782(5) . ?
B18 H18A 1.05(5) . ?
B18 H18B 1.33(4) . ?
B19 H16B 1.29(3) . ?
B19 H18B 1.35(4) . ?
B19 H19A 1.06(4) . ?
C1 C2 1.405(6) . ?
C1 C5 1.407(6) . ?
C1 H1C 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2C 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3C 0.9500 . ?
C4 C5 1.435(6) . ?
C4 H4C 0.9500 . ?
C5 H5C 0.9500 . ?
O1S C4S 1.432(5) . ?
O1S C1S 1.437(4) . ?
C1S C2S 1.493(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.501(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.503(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.394(5) . ?
O2S C5S 1.442(7) . ?
C5S C6S 1.423(9) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.422(8) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.4745 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
