#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019932.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_7019932
loop_
_publ_author_name
'Buchowicz, W.'
'Furmańczyk, A'
'Zachara, J.'
'Majchrzak, M.'
_publ_section_title
;
 Axial chiral metallocenes by two-fold ring-closing metathesis.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9269
_journal_page_last               9271
_journal_paper_doi               10.1039/c2dt31291c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C30 H42 Ni, 0.5(C6 H12)'
_chemical_formula_sum            'C33 H48 Ni'
_chemical_formula_weight         503.42
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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_date             2012-01-17
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                92.056(2)
_cell_angle_beta                 99.017(2)
_cell_angle_gamma                97.933(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0461(3)
_cell_length_b                   11.0398(4)
_cell_length_c                   12.8487(3)
_cell_measurement_reflns_used    15445
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.0309
_cell_measurement_theta_min      3.5246
_cell_volume                     1391.52(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -93.00 -16.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 155.0000 -60.0000 77

2 omega -76.00 -1.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 131.0000 138.0000 75

3 omega -75.00 -47.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 129.0000 -108.0000 28

4 omega -93.00 17.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -77.0000 -180.0000 110

5 omega -81.00 11.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -38.0000 -90.0000 92

6 omega -33.00 61.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 38.0000 -60.0000 94

7 omega -93.00 19.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -77.0000 30.0000 112

8 omega -57.00 48.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 -77.0000 90.0000 105

9 omega -91.00 11.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -38.0000 30.0000 102

10 omega -91.00 11.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -38.0000 -60.0000 102

11 omega -104.00 -32.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 179.0000 -150.0000 72

12 omega -91.00 11.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 -38.0000 -180.0000 102

13 omega 22.00 76.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 -131.0000 -174.0000 54

14 omega -61.00 42.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 -38.0000 90.0000 103

15 omega -75.00 0.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 129.0000 -108.0000 75

16 omega -85.00 -10.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 146.0000 161.0000 75

17 omega -72.00 4.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- -15.0548 124.0000 38.0000 76

18 omega 56.00 105.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 179.0000 60.0000 49

19 omega -11.00 91.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 38.0000 60.0000 102

20 omega -18.00 94.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 77.0000 120.0000 112

21 omega -74.00 99.00 1.0000 29.9900
omega____ theta____ kappa____ phi______ frames
- 15.3673 0.0000 -180.0000 173
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0603938000
_diffrn_orient_matrix_UB_12      0.0246056000
_diffrn_orient_matrix_UB_13      -0.0184447000
_diffrn_orient_matrix_UB_21      -0.0375907000
_diffrn_orient_matrix_UB_22      -0.0598171000
_diffrn_orient_matrix_UB_23      -0.0056674000
_diffrn_orient_matrix_UB_31      -0.0126735000
_diffrn_orient_matrix_UB_32      0.0062548000
_diffrn_orient_matrix_UB_33      0.0525619000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0370
_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)+(0.0309P)²+1.4049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                4278
_reflns_number_total             4879
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            c2dt31291c.txt
_cod_data_source_block           b2_c
_cod_database_code               7019932
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Ni1 Ni 0.34374(3) 0.28404(3) 0.24203(2) 0.01312(10) Uani 1 1 d .
C14 C 0.6055(3) 0.6686(2) 0.3126(2) 0.0255(6) Uani 1 1 d .
H14A H 0.6317 0.6498 0.3863 0.038 Uiso 1 1 calc R
H14B H 0.5953 0.7555 0.3094 0.038 Uiso 1 1 calc R
H14C H 0.6761 0.6510 0.2720 0.038 Uiso 1 1 calc R
C33 C 0.7900(2) 0.2216(2) 0.21473(19) 0.0209(5) Uani 1 1 d .
H33A H 0.8239 0.2365 0.2905 0.031 Uiso 1 1 calc R
H33B H 0.8049 0.2984 0.1794 0.031 Uiso 1 1 calc R
H33C H 0.8389 0.1611 0.1853 0.031 Uiso 1 1 calc R
C3 C 0.1788(2) 0.1415(2) 0.27429(17) 0.0161(5) Uani 1 1 d .
C24 C 0.4880(2) 0.3901(2) 0.36626(17) 0.0150(5) Uani 1 1 d .
H24 H 0.4604 0.4167 0.4279 0.018 Uiso 1 1 d R
C15 C 0.3603(2) 0.6198(2) 0.33033(18) 0.0213(5) Uani 1 1 d .
H15A H 0.3910 0.6089 0.4052 0.032 Uiso 1 1 calc R
H15B H 0.2750 0.5649 0.3057 0.032 Uiso 1 1 calc R
H15C H 0.3452 0.7049 0.3211 0.032 Uiso 1 1 calc R
C12 C 0.2278(2) 0.1962(2) -0.05911(18) 0.0208(5) Uani 1 1 d .
H12A H 0.2074 0.2081 -0.1348 0.031 Uiso 1 1 calc R
H12B H 0.2144 0.1083 -0.0476 0.031 Uiso 1 1 calc R
H12C H 0.3226 0.2310 -0.0321 0.031 Uiso 1 1 calc R
C6 C 0.1326(2) 0.2602(2) -0.00095(17) 0.0184(5) Uani 1 1 d .
C8 C 0.2786(3) 0.4708(2) 0.02227(18) 0.0216(5) Uani 1 1 d .
H8 H 0.3574 0.4501 -0.0025 0.026 Uiso 1 1 calc R
C4 C 0.1467(2) 0.2604(2) 0.29451(18) 0.0162(5) Uani 1 1 d .
H4 H 0.1363 0.2934 0.3598 0.019 Uiso 1 1 d R
C5 C 0.1335(2) 0.3207(2) 0.19919(17) 0.0164(5) Uani 1 1 d .
H5 H 0.1121 0.3996 0.1915 0.020 Uiso 1 1 d R
C11 C 0.4696(2) 0.5897(2) 0.26583(18) 0.0180(5) Uani 1 1 d .
C22 C 0.5365(2) 0.3797(2) 0.19926(17) 0.0149(5) Uani 1 1 d .
H22 H 0.5465 0.3993 0.1308 0.018 Uiso 1 1 d R
C9 C 0.2967(3) 0.5626(2) 0.09474(18) 0.0214(5) Uani 1 1 d .
H9 H 0.2176 0.5912 0.1124 0.026 Uiso 1 1 calc R
C13 C -0.0158(2) 0.2018(2) -0.04351(19) 0.0271(6) Uani 1 1 d .
H13A H -0.0260 0.1136 -0.0333 0.041 Uiso 1 1 calc R
H13B H -0.0373 0.2150 -0.1189 0.041 Uiso 1 1 calc R
H13C H -0.0780 0.2397 -0.0053 0.041 Uiso 1 1 calc R
C32 C 0.5869(2) 0.1514(2) 0.07818(17) 0.0185(5) Uani 1 1 d .
H32A H 0.4885 0.1238 0.0652 0.028 Uiso 1 1 calc R
H32B H 0.6337 0.0889 0.0495 0.028 Uiso 1 1 calc R
H32C H 0.6067 0.2282 0.0438 0.028 Uiso 1 1 calc R
C31 C 0.1785(2) 0.0401(2) 0.35142(17) 0.0178(5) Uani 1 1 d .
C27 C 0.6177(2) 0.0496(2) 0.25150(18) 0.0175(5) Uani 1 1 d .
H27A H 0.6670 -0.0090 0.2184 0.021 Uiso 1 1 calc R
H27B H 0.6598 0.0635 0.3267 0.021 Uiso 1 1 calc R
C29 C 0.4087(2) -0.0217(2) 0.32739(19) 0.0189(5) Uani 1 1 d .
H29 H 0.4619 -0.0051 0.3956 0.023 Uiso 1 1 calc R
C23 C 0.4905(2) 0.45600(19) 0.27401(17) 0.0143(5) Uani 1 1 d .
C21 C 0.5653(2) 0.2689(2) 0.24559(17) 0.0142(5) Uani 1 1 d .
C30 C 0.2587(2) -0.0622(2) 0.32150(19) 0.0201(5) Uani 1 1 d .
H30A H 0.2454 -0.1297 0.3692 0.024 Uiso 1 1 calc R
H30B H 0.2202 -0.0951 0.2487 0.024 Uiso 1 1 calc R
C10 C 0.4318(2) 0.6248(2) 0.15081(18) 0.0202(5) Uani 1 1 d .
H10A H 0.4320 0.7145 0.1508 0.024 Uiso 1 1 calc R
H10B H 0.5032 0.6049 0.1106 0.024 Uiso 1 1 calc R
C7 C 0.1451(2) 0.3971(2) -0.02361(18) 0.0232(5) Uani 1 1 d .
H7A H 0.1302 0.4042 -0.1010 0.028 Uiso 1 1 calc R
H7B H 0.0719 0.4327 0.0045 0.028 Uiso 1 1 calc R
C25 C 0.5348(2) 0.2766(2) 0.34964(17) 0.0154(5) Uani 1 1 d .
H25 H 0.5440 0.2172 0.3987 0.018 Uiso 1 1 d R
C28 C 0.4729(2) -0.0071(2) 0.24539(19) 0.0186(5) Uani 1 1 d .
H28 H 0.4232 -0.0348 0.1777 0.022 Uiso 1 1 calc R
C26 C 0.6368(2) 0.1726(2) 0.19742(17) 0.0153(5) Uani 1 1 d .
C2 C 0.1877(2) 0.1316(2) 0.16467(17) 0.0157(5) Uani 1 1 d .
H2 H 0.2098 0.0639 0.1294 0.019 Uiso 1 1 d R
C1 C 0.1582(2) 0.2415(2) 0.11718(17) 0.0160(5) Uani 1 1 d .
C35 C 0.2343(2) 0.0926(2) 0.46463(18) 0.0220(5) Uani 1 1 d .
H35A H 0.1757 0.1500 0.4857 0.033 Uiso 1 1 calc R
H35B H 0.3270 0.1357 0.4677 0.033 Uiso 1 1 calc R
H35C H 0.2356 0.0257 0.5127 0.033 Uiso 1 1 calc R
C34 C 0.0289(2) -0.0187(2) 0.3464(2) 0.0250(6) Uani 1 1 d .
H34A H -0.0083 -0.0516 0.2742 0.038 Uiso 1 1 calc R
H34B H -0.0246 0.0434 0.3668 0.038 Uiso 1 1 calc R
H34C H 0.0246 -0.0851 0.3948 0.038 Uiso 1 1 calc R
C40 C 0.0853(3) 0.6239(3) 0.4905(2) 0.0440(8) Uani 1 1 d .
H40A H 0.0492 0.6815 0.5359 0.053 Uiso 1 1 calc R
H40B H 0.1609 0.6699 0.4607 0.053 Uiso 1 1 calc R
C41 C 0.1369(4) 0.5193(3) 0.5559(3) 0.0509(9) Uani 1 1 d .
H41A H 0.1822 0.4689 0.5109 0.061 Uiso 1 1 calc R
H41B H 0.2066 0.5563 0.6158 0.061 Uiso 1 1 calc R
C42 C 0.0281(3) 0.4352(4) 0.5991(3) 0.0579(10) Uani 1 1 d .
H42A H -0.0120 0.4829 0.6499 0.069 Uiso 1 1 calc R
H42B H 0.0702 0.3702 0.6374 0.069 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'
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
C3 Ni1 C22 163.46(8) . .
C3 Ni1 C21 128.20(8) . .
C3 Ni1 C2 37.44(8) . .
C3 Ni1 C1 62.89(8) . .
C24 Ni1 C3 122.80(8) . .
C24 Ni1 C4 107.26(8) . .
C24 Ni1 C5 122.48(8) . .
C24 Ni1 C22 62.32(8) . .
C24 Ni1 C23 37.61(8) . .
C24 Ni1 C21 62.91(8) . .
C24 Ni1 C25 37.94(8) . .
C24 Ni1 C2 158.61(8) . .
C24 Ni1 C1 157.55(8) . .
C4 Ni1 C3 37.61(8) . .
C4 Ni1 C5 37.70(8) . .
C4 Ni1 C22 158.92(8) . .
C4 Ni1 C23 123.09(8) . .
C4 Ni1 C21 157.37(8) . .
C4 Ni1 C25 122.38(8) . .
C4 Ni1 C2 62.33(8) . .
C4 Ni1 C1 62.80(8) . .
C5 Ni1 C3 62.83(8) . .
C5 Ni1 C22 129.99(8) . .
C5 Ni1 C23 111.76(8) . .
C5 Ni1 C21 164.91(8) . .
C5 Ni1 C25 155.30(8) . .
C5 Ni1 C2 61.98(8) . .
C5 Ni1 C1 37.26(8) . .
C22 Ni1 C21 37.09(8) . .
C22 Ni1 C1 119.29(8) . .
C23 Ni1 C3 155.83(8) . .
C23 Ni1 C22 37.38(8) . .
C23 Ni1 C21 62.83(8) . .
C23 Ni1 C2 163.78(8) . .
C23 Ni1 C1 128.60(8) . .
C25 Ni1 C3 111.23(8) . .
C25 Ni1 C22 61.95(8) . .
C25 Ni1 C23 62.93(8) . .
C25 Ni1 C21 37.24(8) . .
C25 Ni1 C2 129.38(8) . .
C25 Ni1 C1 164.50(8) . .
C2 Ni1 C22 133.56(8) . .
C2 Ni1 C21 118.93(8) . .
C2 Ni1 C1 37.17(8) . .
C1 Ni1 C21 133.58(8) . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C33 H33A 109.5 . .
C26 C33 H33B 109.5 . .
C26 C33 H33C 109.5 . .
C4 C3 Ni1 69.38(12) . .
C4 C3 C31 125.27(19) . .
C4 C3 C2 106.27(19) . .
C31 C3 Ni1 131.73(15) . .
C2 C3 Ni1 71.31(12) . .
C2 C3 C31 127.7(2) . .
Ni1 C24 H24 120.8 . .
C23 C24 Ni1 73.26(12) . .
C23 C24 H24 125.7 . .
C23 C24 C25 108.89(19) . .
C25 C24 Ni1 72.18(12) . .
C25 C24 H24 125.4 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
C12 C6 C13 108.36(19) . .
C12 C6 C7 110.47(19) . .
C7 C6 C13 107.47(19) . .
C1 C6 C12 111.45(18) . .
C1 C6 C13 107.08(19) . .
C1 C6 C7 111.82(18) . .
C9 C8 H8 117.2 . .
C9 C8 C7 125.5(2) . .
C7 C8 H8 117.2 . .
Ni1 C4 H4 121.1 . .
C3 C4 Ni1 73.00(12) . .
C3 C4 H4 125.7 . .
C5 C4 Ni1 71.93(12) . .
C5 C4 C3 108.87(19) . .
C5 C4 H4 125.5 . .
Ni1 C5 H5 122.4 . .
C4 C5 Ni1 70.37(12) . .
C4 C5 H5 125.5 . .
C4 C5 C1 108.9(2) . .
C1 C5 Ni1 73.26(12) . .
C1 C5 H5 125.6 . .
C14 C11 C15 108.44(19) . .
C14 C11 C10 107.31(19) . .
C15 C11 C10 109.71(19) . .
C23 C11 C14 107.34(19) . .
C23 C11 C15 110.84(18) . .
C23 C11 C10 113.01(18) . .
Ni1 C22 H22 123.5 . .
C23 C22 Ni1 70.88(12) . .
C23 C22 H22 125.3 . .
C21 C22 Ni1 72.10(12) . .
C21 C22 H22 125.1 . .
C21 C22 C23 109.56(19) . .
C8 C9 H9 117.5 . .
C8 C9 C10 125.1(2) . .
C10 C9 H9 117.5 . .
C6 C13 H13A 109.5 . .
C6 C13 H13B 109.5 . .
C6 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
C3 C31 C30 112.62(18) . .
C3 C31 C35 110.78(19) . .
C3 C31 C34 107.03(18) . .
C35 C31 C30 110.28(19) . .
C35 C31 C34 108.66(19) . .
C34 C31 C30 107.28(19) . .
H27A C27 H27B 107.6 . .
C28 C27 H27A 108.7 . .
C28 C27 H27B 108.7 . .
C28 C27 C26 114.38(18) . .
C26 C27 H27A 108.7 . .
C26 C27 H27B 108.7 . .
C30 C29 H29 117.3 . .
C28 C29 H29 117.3 . .
C28 C29 C30 125.4(2) . .
C24 C23 Ni1 69.13(12) . .
C24 C23 C11 124.99(19) . .
C24 C23 C22 106.47(19) . .
C11 C23 Ni1 131.17(15) . .
C22 C23 Ni1 71.75(12) . .
C22 C23 C11 127.85(19) . .
C22 C21 Ni1 70.81(12) . .
C22 C21 C26 125.40(19) . .
C25 C21 Ni1 69.38(12) . .
C25 C21 C22 106.47(19) . .
C25 C21 C26 127.4(2) . .
C26 C21 Ni1 132.05(15) . .
C31 C30 H30A 108.7 . .
C31 C30 H30B 108.7 . .
C29 C30 C31 114.33(19) . .
C29 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C11 C10 H10A 108.6 . .
C11 C10 H10B 108.6 . .
C9 C10 C11 114.79(19) . .
C9 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
C6 C7 H7A 108.6 . .
C6 C7 H7B 108.6 . .
C8 C7 C6 114.66(19) . .
C8 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
Ni1 C25 H25 122.7 . .
C24 C25 Ni1 69.88(12) . .
C24 C25 C21 108.59(19) . .
C24 C25 H25 125.7 . .
C21 C25 Ni1 73.38(12) . .
C21 C25 H25 125.7 . .
C27 C28 H28 117.6 . .
C29 C28 C27 124.7(2) . .
C29 C28 H28 117.6 . .
C33 C26 C27 108.00(18) . .
C32 C26 C33 108.07(18) . .
C32 C26 C27 109.97(18) . .
C21 C26 C33 107.58(18) . .
C21 C26 C32 111.17(18) . .
C21 C26 C27 111.89(18) . .
Ni1 C2 H2 122.8 . .
C3 C2 Ni1 71.24(12) . .
C3 C2 H2 125.3 . .
C1 C2 Ni1 72.23(12) . .
C1 C2 C3 109.64(19) . .
C1 C2 H2 125.0 . .
C6 C1 Ni1 132.94(15) . .
C5 C1 Ni1 69.48(12) . .
C5 C1 C6 126.7(2) . .
C5 C1 C2 106.31(19) . .
C2 C1 Ni1 70.60(12) . .
C2 C1 C6 126.1(2) . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
H40A C40 H40B 108.5 . .
C41 C40 H40A 110.2 . .
C41 C40 H40B 110.2 . .
C42 C40 H40A 110.2 2_566 .
C42 C40 H40B 110.2 2_566 .
C42 C40 C41 107.6(3) 2_566 .
C40 C41 H41A 108.4 . .
C40 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C42 C41 C40 115.5(3) . .
C42 C41 H41A 108.4 . .
C42 C41 H41B 108.4 . .
C40 C42 H42A 109.4 2_566 .
C40 C42 H42B 109.4 2_566 .
C41 C42 C40 111.1(3) . 2_566
C41 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C3 2.222(2) .
Ni1 C24 2.166(2) .
Ni1 C4 2.174(2) .
Ni1 C5 2.195(2) .
Ni1 C22 2.231(2) .
Ni1 C23 2.220(2) .
Ni1 C21 2.248(2) .
Ni1 C25 2.196(2) .
Ni1 C2 2.223(2) .
Ni1 C1 2.244(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 C11 1.537(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C26 1.539(3) .
C3 C4 1.418(3) .
C3 C31 1.522(3) .
C3 C2 1.427(3) .
C24 H24 0.9306 .
C24 C23 1.415(3) .
C24 C25 1.418(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 C11 1.540(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C12 C6 1.532(3) .
C6 C13 1.546(3) .
C6 C7 1.541(3) .
C6 C1 1.526(3) .
C8 H8 0.9500 .
C8 C9 1.325(3) .
C8 C7 1.492(3) .
C4 H4 0.9293 .
C4 C5 1.412(3) .
C5 H5 0.9300 .
C5 C1 1.419(3) .
C11 C23 1.524(3) .
C11 C10 1.544(3) .
C22 H22 0.9302 .
C22 C23 1.426(3) .
C22 C21 1.425(3) .
C9 H9 0.9500 .
C9 C10 1.494(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C26 1.534(3) .
C31 C30 1.546(3) .
C31 C35 1.536(3) .
C31 C34 1.543(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.491(3) .
C27 C26 1.549(3) .
C29 H29 0.9500 .
C29 C30 1.501(3) .
C29 C28 1.322(3) .
C21 C25 1.420(3) .
C21 C26 1.527(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C25 H25 0.9295 .
C28 H28 0.9500 .
C2 H2 0.9309 .
C2 C1 1.424(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.551(5) .
C40 C42 1.543(4) 2_566
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.521(5) .
C42 C40 1.543(4) 2_566
C42 H42A 0.9900 .
C42 H42B 0.9900 .
