#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:23:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178648 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075911.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_4075911
loop_
_publ_author_name
'Gareau, Daniel'
'Sui-Seng, Christine'
'Groux, Laurent F.'
'Brisse, François'
'Zargarian, Davit'
_publ_section_title
;
 Indenyl-Nickel Complexes Bearing a Pendant, Hemilabile Olefin
 Ligand:  Preparation, Characterization, and Catalytic Activities
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4003
_journal_paper_doi               10.1021/om050285u
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C73 H63 B Ni P2'
_chemical_formula_weight         1071.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.119(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3056(7)
_cell_length_b                   16.2965(11)
_cell_length_c                   33.568(2)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.21
_cell_measurement_theta_min      2.71
_cell_volume                     5605.5(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.115
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48977
_diffrn_reflns_theta_full        73.20
_diffrn_reflns_theta_max         73.20
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        -0.03
_diffrn_standards_number         2813
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                7376
_reflns_number_total             10703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050285usi20050413_010941.cif
_cod_data_source_block           dani10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (91
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (150 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5605.4(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4075911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni Ni 0.44347(6) 0.24096(3) 0.101720(16) 0.02682(18) Uani 1 1 d .
C1 C 0.4525(4) 0.1122(2) 0.08929(10) 0.0306(8) Uani 1 1 d .
C2 C 0.3225(4) 0.1411(2) 0.08528(11) 0.0325(8) Uani 1 1 d .
H2 H 0.2634 0.1384 0.0616 0.039 Uiso 1 1 calc R
C3 C 0.2949(4) 0.1745(2) 0.12215(10) 0.0308(8) Uani 1 1 d .
H3 H 0.2198 0.2055 0.1266 0.037 Uiso 1 1 calc R
C3A C 0.4023(4) 0.1528(2) 0.15237(10) 0.0281(8) Uani 1 1 d .
C4 C 0.4207(4) 0.1633(2) 0.19435(10) 0.0353(9) Uani 1 1 d .
H4 H 0.3576 0.1909 0.2081 0.042 Uiso 1 1 calc R
C5 C 0.5332(5) 0.1322(2) 0.21478(12) 0.0452(11) Uani 1 1 d .
H5 H 0.5465 0.1379 0.2431 0.054 Uiso 1 1 calc R
C6 C 0.6275(5) 0.0927(3) 0.19527(12) 0.0469(11) Uani 1 1 d .
H6 H 0.7033 0.0717 0.2105 0.056 Uiso 1 1 calc R
C7 C 0.6133(4) 0.0832(2) 0.15368(12) 0.0397(9) Uani 1 1 d .
H7 H 0.6787 0.0571 0.1402 0.048 Uiso 1 1 calc R
C7A C 0.4990(4) 0.1135(2) 0.13261(10) 0.0312(8) Uani 1 1 d .
C8 C 0.5191(4) 0.0655(2) 0.05877(11) 0.0404(9) Uani 1 1 d .
H8A H 0.6147 0.0700 0.0654 0.049 Uiso 1 1 calc R
H8B H 0.4964 0.0907 0.0321 0.049 Uiso 1 1 calc R
C9 C 0.4811(4) -0.0249(2) 0.05674(11) 0.0374(9) Uani 1 1 d .
H9A H 0.5396 -0.0543 0.0400 0.045 Uiso 1 1 calc R
H9B H 0.4947 -0.0485 0.0841 0.045 Uiso 1 1 calc R
C10 C 0.3437(5) -0.0395(2) 0.04003(13) 0.0468(11) Uani 1 1 d .
H10 H 0.3165 -0.0173 0.0143 0.056 Uiso 1 1 calc R
C11 C 0.2579(5) -0.0801(4) 0.05770(17) 0.0734(17) Uani 1 1 d .
H11A H 0.2812 -0.1033 0.0834 0.088 Uiso 1 1 calc R
H11B H 0.1718 -0.0866 0.0449 0.088 Uiso 1 1 calc R
P1 P 0.38426(9) 0.35685(5) 0.12781(2) 0.0272(2) Uani 1 1 d .
C111 C 0.5237(4) 0.4099(2) 0.15440(11) 0.0341(8) Uani 1 1 d .
C112 C 0.5462(4) 0.4937(2) 0.15239(12) 0.0408(10) Uani 1 1 d .
H112 H 0.4906 0.5273 0.1348 0.049 Uiso 1 1 calc R
C113 C 0.6507(5) 0.5283(3) 0.17628(14) 0.0537(13) Uani 1 1 d .
H113 H 0.6666 0.5856 0.1747 0.064 Uiso 1 1 calc R
C114 C 0.7319(5) 0.4802(3) 0.20233(13) 0.0575(14) Uani 1 1 d .
H114 H 0.8030 0.5044 0.2185 0.069 Uiso 1 1 calc R
C115 C 0.7090(4) 0.3967(3) 0.20462(12) 0.0459(10) Uani 1 1 d .
H115 H 0.7636 0.3636 0.2227 0.055 Uiso 1 1 calc R
C116 C 0.6064(4) 0.3614(3) 0.18058(11) 0.0376(9) Uani 1 1 d .
H116 H 0.5920 0.3039 0.1818 0.045 Uiso 1 1 calc R
C121 C 0.2668(4) 0.3537(2) 0.16564(10) 0.0279(7) Uani 1 1 d .
C122 C 0.1360(4) 0.3411(2) 0.15288(10) 0.0333(8) Uani 1 1 d .
H122 H 0.1103 0.3295 0.1254 0.040 Uiso 1 1 calc R
C123 C 0.0430(4) 0.3452(2) 0.17917(11) 0.0340(8) Uani 1 1 d .
H123 H -0.0462 0.3360 0.1700 0.041 Uiso 1 1 calc R
C124 C 0.0800(4) 0.3629(2) 0.21946(10) 0.0334(8) Uani 1 1 d .
H124 H 0.0159 0.3671 0.2377 0.040 Uiso 1 1 calc R
C125 C 0.2114(4) 0.3743(2) 0.23275(10) 0.0330(8) Uani 1 1 d .
H125 H 0.2368 0.3854 0.2603 0.040 Uiso 1 1 calc R
C126 C 0.3053(4) 0.3695(2) 0.20636(10) 0.0292(8) Uani 1 1 d .
H126 H 0.3949 0.3768 0.2156 0.035 Uiso 1 1 calc R
C131 C 0.2938(4) 0.4262(2) 0.09197(10) 0.0315(8) Uani 1 1 d .
C132 C 0.2439(4) 0.4999(2) 0.10454(12) 0.0373(9) Uani 1 1 d .
H132 H 0.2624 0.5168 0.1316 0.045 Uiso 1 1 calc R
C133 C 0.1675(4) 0.5483(2) 0.07785(14) 0.0449(10) Uani 1 1 d .
H133 H 0.1340 0.5988 0.0865 0.054 Uiso 1 1 calc R
C134 C 0.1392(4) 0.5233(3) 0.03802(14) 0.0501(11) Uani 1 1 d .
H134 H 0.0880 0.5575 0.0195 0.060 Uiso 1 1 calc R
C135 C 0.1853(4) 0.4495(3) 0.02555(12) 0.0439(10) Uani 1 1 d .
H135 H 0.1648 0.4322 -0.0014 0.053 Uiso 1 1 calc R
C136 C 0.2620(4) 0.4003(2) 0.05250(11) 0.0367(9) Uani 1 1 d .
H136 H 0.2928 0.3489 0.0440 0.044 Uiso 1 1 calc R
P2 P 0.60239(9) 0.28050(5) 0.06659(2) 0.0262(2) Uani 1 1 d .
C211 C 0.7478(4) 0.2178(2) 0.07877(11) 0.0302(8) Uani 1 1 d .
C212 C 0.7980(4) 0.2124(2) 0.11938(11) 0.0356(9) Uani 1 1 d .
H212 H 0.7595 0.2434 0.1390 0.043 Uiso 1 1 calc R
C213 C 0.9041(4) 0.1617(2) 0.13070(13) 0.0425(10) Uani 1 1 d .
H213 H 0.9398 0.1597 0.1580 0.051 Uiso 1 1 calc R
C214 C 0.9576(4) 0.1143(3) 0.10269(15) 0.0489(11) Uani 1 1 d .
H214 H 1.0280 0.0783 0.1107 0.059 Uiso 1 1 calc R
C215 C 0.9085(4) 0.1194(2) 0.06301(14) 0.0451(10) Uani 1 1 d .
H215 H 0.9461 0.0870 0.0437 0.054 Uiso 1 1 calc R
C216 C 0.8052(4) 0.1711(2) 0.05082(12) 0.0376(9) Uani 1 1 d .
H216 H 0.7735 0.1746 0.0232 0.045 Uiso 1 1 calc R
C221 C 0.5615(4) 0.2719(2) 0.01252(10) 0.0295(8) Uani 1 1 d .
C222 C 0.4410(4) 0.2429(2) -0.00400(10) 0.0294(8) Uani 1 1 d .
H222 H 0.3789 0.2253 0.0132 0.035 Uiso 1 1 calc R
C223 C 0.4097(4) 0.2391(2) -0.04551(11) 0.0341(8) Uani 1 1 d .
H223 H 0.3265 0.2196 -0.0564 0.041 Uiso 1 1 calc R
C224 C 0.4994(4) 0.2639(2) -0.07054(12) 0.0397(9) Uani 1 1 d .
H224 H 0.4785 0.2608 -0.0988 0.048 Uiso 1 1 calc R
C225 C 0.6197(5) 0.2932(2) -0.05478(11) 0.0435(10) Uani 1 1 d .
H225 H 0.6812 0.3102 -0.0723 0.052 Uiso 1 1 calc R
C226 C 0.6518(4) 0.2982(2) -0.01330(11) 0.0383(9) Uani 1 1 d .
H226 H 0.7343 0.3193 -0.0027 0.046 Uiso 1 1 calc R
C231 C 0.6616(4) 0.3866(2) 0.07028(9) 0.0277(7) Uani 1 1 d .
C232 C 0.7817(4) 0.4084(2) 0.09073(10) 0.0312(8) Uani 1 1 d .
H232 H 0.8373 0.3672 0.1031 0.037 Uiso 1 1 calc R
C233 C 0.8207(4) 0.4905(2) 0.09308(11) 0.0359(9) Uani 1 1 d .
H233 H 0.9030 0.5047 0.1068 0.043 Uiso 1 1 calc R
C234 C 0.7406(4) 0.5512(2) 0.07558(11) 0.0380(9) Uani 1 1 d .
H234 H 0.7662 0.6072 0.0779 0.046 Uiso 1 1 calc R
C235 C 0.6218(4) 0.5298(2) 0.05447(10) 0.0359(9) Uani 1 1 d .
H235 H 0.5671 0.5713 0.0419 0.043 Uiso 1 1 calc R
C236 C 0.5827(4) 0.4485(2) 0.05167(10) 0.0309(8) Uani 1 1 d .
H236 H 0.5017 0.4346 0.0370 0.037 Uiso 1 1 calc R
B B 0.9302(4) 0.8105(2) 0.15381(11) 0.0296(9) Uani 1 1 d .
C311 C 1.0171(4) 0.7303(2) 0.17088(10) 0.0282(7) Uani 1 1 d .
C312 C 0.9674(4) 0.6500(2) 0.16655(10) 0.0316(8) Uani 1 1 d .
H312 H 0.8813 0.6425 0.1539 0.038 Uiso 1 1 calc R
C313 C 1.0390(4) 0.5810(2) 0.17995(10) 0.0335(8) Uani 1 1 d .
H313 H 1.0015 0.5279 0.1762 0.040 Uiso 1 1 calc R
C314 C 1.1641(4) 0.5894(2) 0.19872(11) 0.0368(9) Uani 1 1 d .
H314 H 1.2131 0.5426 0.2081 0.044 Uiso 1 1 calc R
C315 C 1.2166(4) 0.6672(2) 0.20353(12) 0.0423(10) Uani 1 1 d .
H315 H 1.3027 0.6743 0.2163 0.051 Uiso 1 1 calc R
C316 C 1.1431(4) 0.7356(2) 0.18967(11) 0.0363(9) Uani 1 1 d .
H316 H 1.1816 0.7884 0.1933 0.044 Uiso 1 1 calc R
C321 C 0.9253(3) 0.8136(2) 0.10439(10) 0.0307(8) Uani 1 1 d .
C322 C 0.8926(4) 0.8859(2) 0.08215(11) 0.0366(9) Uani 1 1 d .
H322 H 0.8752 0.9345 0.0963 0.044 Uiso 1 1 calc R
C323 C 0.8849(4) 0.8888(3) 0.04040(12) 0.0451(10) Uani 1 1 d .
H323 H 0.8601 0.9384 0.0268 0.054 Uiso 1 1 calc R
C324 C 0.9129(4) 0.8202(3) 0.01877(12) 0.0458(10) Uani 1 1 d .
H324 H 0.9084 0.8223 -0.0096 0.055 Uiso 1 1 calc R
C325 C 0.9474(4) 0.7490(3) 0.03903(11) 0.0424(10) Uani 1 1 d .
H325 H 0.9672 0.7013 0.0246 0.051 Uiso 1 1 calc R
C326 C 0.9533(4) 0.7464(2) 0.08095(11) 0.0344(8) Uani 1 1 d .
H326 H 0.9777 0.6962 0.0941 0.041 Uiso 1 1 calc R
C331 C 0.7803(4) 0.8054(2) 0.16636(11) 0.0343(8) Uani 1 1 d .
C332 C 0.6787(4) 0.8556(3) 0.14859(12) 0.0456(10) Uani 1 1 d .
H332 H 0.6978 0.8914 0.1276 0.055 Uiso 1 1 calc R
C333 C 0.5540(5) 0.8563(3) 0.15955(12) 0.0513(11) Uani 1 1 d .
H333 H 0.4909 0.8932 0.1470 0.062 Uiso 1 1 calc R
C334 C 0.5209(5) 0.8033(3) 0.18872(13) 0.0499(11) Uani 1 1 d .
H334 H 0.4339 0.8008 0.1955 0.060 Uiso 1 1 calc R
C335 C 0.6160(5) 0.7544(3) 0.20768(16) 0.0576(13) Uani 1 1 d .
H335 H 0.5955 0.7183 0.2283 0.069 Uiso 1 1 calc R
C336 C 0.7425(5) 0.7571(3) 0.19698(14) 0.0519(12) Uani 1 1 d .
H336 H 0.8068 0.7239 0.2115 0.062 Uiso 1 1 calc R
C341 C 1.0002(4) 0.8956(2) 0.17184(10) 0.0297(8) Uani 1 1 d .
C342 C 0.9537(4) 0.9421(2) 0.20277(10) 0.0342(8) Uani 1 1 d .
H342 H 0.8763 0.9252 0.2135 0.041 Uiso 1 1 calc R
C343 C 1.0181(4) 1.0120(2) 0.21802(11) 0.0386(9) Uani 1 1 d .
H343 H 0.9833 1.0420 0.2387 0.046 Uiso 1 1 calc R
C344 C 1.1305(4) 1.0386(2) 0.20401(11) 0.0389(9) Uani 1 1 d .
H344 H 1.1739 1.0864 0.2148 0.047 Uiso 1 1 calc R
C345 C 1.1806(4) 0.9938(2) 0.17323(11) 0.0374(9) Uani 1 1 d .
H345 H 1.2588 1.0108 0.1630 0.045 Uiso 1 1 calc R
C346 C 1.1144(4) 0.9246(2) 0.15796(10) 0.0329(8) Uani 1 1 d .
H346 H 1.1488 0.8954 0.1370 0.039 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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_publ_flag
C3 NI C2 39.76(13) y
C3 NI C1 66.27(14) y
C2 NI C1 38.97(14) y
C3 NI P1 94.12(11) y
C2 NI P1 126.33(11) y
C1 NI P1 159.96(11) y
C3 NI P2 162.24(10) y
C2 NI P2 122.74(11) y
C1 NI P2 97.55(10) y
P1 NI P2 102.42(4) y
C3 NI C3A 38.75(13) y
C2 NI C3A 63.68(13) y
C1 NI C3A 63.11(12) y
P1 NI C3A 99.28(9) y
P2 NI C3A 141.36(10) y
C3 NI C7A 62.86(14) y
C2 NI C7A 62.67(13) y
C1 NI C7A 37.99(12) y
P1 NI C7A 130.18(9) y
P2 NI C7A 109.34(10) y
C3A NI C7A 35.12(13) y
C2 C1 C7A 107.0(3) y
C2 C1 C8 127.0(3) y
C7A C1 C8 123.6(3) y
C2 C1 NI 68.43(19) y
C7A C1 NI 79.11(19) y
C8 C1 NI 131.5(3) y
C3 C2 C1 108.9(3) y
C3 C2 NI 68.74(19) y
C1 C2 NI 72.6(2) y
C3 C2 H2 125.6 ?
C1 C2 H2 125.6 ?
NI C2 H2 124.7 ?
C2 C3 C3A 107.9(3) y
C2 C3 NI 71.5(2) y
C3A C3 NI 79.8(2) y
C2 C3 H3 126 ?
C3A C3 H3 126 ?
NI C3 H3 114.9 ?
C7A C3A C4 119.9(3) y
C7A C3A C3 107.7(3) y
C4 C3A C3 132.4(4) y
C7A C3A NI 74.95(19) y
C4 C3A NI 130.3(2) y
C3 C3A NI 61.47(17) y
C5 C4 C3A 117.9(4) y
C5 C4 H4 121 ?
C3A C4 H4 121 ?
C4 C5 C6 122.0(4) y
C4 C5 H5 119 ?
C6 C5 H5 119 ?
C5 C6 C7 121.3(4) y
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C6 C7 C7A 117.3(4) y
C6 C7 H7 121.3 ?
C7A C7 H7 121.3 ?
C7 C7A C3A 121.5(3) y
C7 C7A C1 131.1(4) y
C3A C7A C1 107.3(3) y
C7 C7A NI 133.2(3) y
C3A C7A NI 69.93(19) y
C1 C7A NI 62.90(18) y
C1 C8 C9 112.8(3) y
C1 C8 H8A 109 ?
C9 C8 H8A 109 ?
C1 C8 H8B 109 ?
C9 C8 H8B 109 ?
H8A C8 H8B 107.8 ?
C10 C9 C8 113.6(3) y
C10 C9 H9A 108.8 ?
C8 C9 H9A 108.8 ?
C10 C9 H9B 108.8 ?
C8 C9 H9B 108.8 ?
H9A C9 H9B 107.7 ?
C11 C10 C9 125.3(5) y
C11 C10 H10 117.4 ?
C9 C10 H10 117.4 ?
C10 C11 H11A 120 ?
C10 C11 H11B 120 ?
H11A C11 H11B 120 ?
C111 P1 C131 110.34(18) y
C111 P1 C121 102.51(16) y
C131 P1 C121 98.27(16) y
C111 P1 NI 111.36(13) y
C131 P1 NI 114.36(12) y
C121 P1 NI 118.77(11) y
C112 C111 C116 119.5(4) y
C112 C111 P1 124.6(3) y
C116 C111 P1 115.7(3) y
C111 C112 C113 119.6(4) y
C111 C112 H112 120.2 ?
C113 C112 H112 120.2 ?
C114 C113 C112 120.8(4) y
C114 C113 H113 119.6 ?
C112 C113 H113 119.6 ?
C115 C114 C113 119.7(4) y
C115 C114 H114 120.1 ?
C113 C114 H114 120.1 ?
C116 C115 C114 120.0(4) y
C116 C115 H115 120 ?
C114 C115 H115 120 ?
C115 C116 C111 120.5(4) y
C115 C116 H116 119.8 ?
C111 C116 H116 119.8 ?
C122 C121 C126 119.5(3) y
C122 C121 P1 118.6(3) y
C126 C121 P1 121.7(3) y
C123 C122 C121 121.2(3) y
C123 C122 H122 119.4 ?
C121 C122 H122 119.4 ?
C122 C123 C124 119.7(4) y
C122 C123 H123 120.1 ?
C124 C123 H123 120.1 ?
C125 C124 C123 119.6(4) y
C125 C124 H124 120.2 ?
C123 C124 H124 120.2 ?
C126 C125 C124 120.7(3) y
C126 C125 H125 119.6 ?
C124 C125 H125 119.6 ?
C125 C126 C121 119.3(3) y
C125 C126 H126 120.4 ?
C121 C126 H126 120.4 ?
C132 C131 C136 119.5(3) y
C132 C131 P1 120.9(3) y
C136 C131 P1 119.2(3) y
C133 C132 C131 120.2(4) y
C133 C132 H132 119.9 ?
C131 C132 H132 119.9 ?
C132 C133 C134 120.2(4) y
C132 C133 H133 119.9 ?
C134 C133 H133 119.9 ?
C135 C134 C133 120.1(4) y
C135 C134 H134 119.9 ?
C133 C134 H134 119.9 ?
C134 C135 C136 119.8(4) y
C134 C135 H135 120.1 ?
C136 C135 H135 120.1 ?
C135 C136 C131 120.1(4) y
C135 C136 H136 119.9 ?
C131 C136 H136 119.9 ?
C211 P2 C221 106.08(17) y
C211 P2 C231 104.71(16) y
C221 P2 C231 100.36(15) y
C211 P2 NI 110.76(12) y
C221 P2 NI 113.70(13) y
C231 P2 NI 119.88(12) y
C216 C211 C212 118.8(4) y
C216 C211 P2 123.7(3) y
C212 C211 P2 117.4(3) y
C213 C212 C211 119.9(4) y
C213 C212 H212 120 ?
C211 C212 H212 120 ?
C214 C213 C212 120.5(4) y
C214 C213 H213 119.8 ?
C212 C213 H213 119.8 ?
C215 C214 C213 119.7(4) y
C215 C214 H214 120.2 ?
C213 C214 H214 120.2 ?
C214 C215 C216 120.9(4) y
C214 C215 H215 119.5 ?
C216 C215 H215 119.5 ?
C215 C216 C211 120.2(4) y
C215 C216 H216 119.9 ?
C211 C216 H216 119.9 ?
C222 C221 C226 118.8(3) y
C222 C221 P2 121.7(3) y
C226 C221 P2 119.5(3) y
C221 C222 C223 121.0(4) y
C221 C222 H222 119.5 ?
C223 C222 H222 119.5 ?
C224 C223 C222 119.8(4) y
C224 C223 H223 120.1 ?
C222 C223 H223 120.1 ?
C223 C224 C225 120.2(4) y
C223 C224 H224 119.9 ?
C225 C224 H224 119.9 ?
C224 C225 C226 120.6(4) y
C224 C225 H225 119.7 ?
C226 C225 H225 119.7 ?
C225 C226 C221 119.6(4) y
C225 C226 H226 120.2 ?
C221 C226 H226 120.2 ?
C232 C231 C236 118.6(3) y
C232 C231 P2 123.0(3) y
C236 C231 P2 118.4(3) y
C231 C232 C233 120.4(3) y
C231 C232 H232 119.8 ?
C233 C232 H232 119.8 ?
C234 C233 C232 120.5(4) y
C234 C233 H233 119.8 ?
C232 C233 H233 119.8 ?
C233 C234 C235 119.4(3) y
C233 C234 H234 120.3 ?
C235 C234 H234 120.3 ?
C236 C235 C234 120.6(3) y
C236 C235 H235 119.7 ?
C234 C235 H235 119.7 ?
C235 C236 C231 120.5(3) y
C235 C236 H236 119.8 ?
C231 C236 H236 119.8 ?
C331 B C341 109.5(3) y
C331 B C311 111.2(3) y
C341 B C311 109.8(3) y
C331 B C321 109.2(3) y
C341 B C321 107.9(3) y
C311 B C321 109.2(3) y
C316 C311 C312 114.8(3) y
C316 C311 B 123.8(3) y
C312 C311 B 121.4(3) y
C313 C312 C311 122.9(4) y
C313 C312 H312 118.6 ?
C311 C312 H312 118.6 ?
C314 C313 C312 120.3(3) y
C314 C313 H313 119.9 ?
C312 C313 H313 119.9 ?
C313 C314 C315 118.6(3) y
C313 C314 H314 120.7 ?
C315 C314 H314 120.7 ?
C314 C315 C316 120.1(4) y
C314 C315 H315 119.9 ?
C316 C315 H315 119.9 ?
C311 C316 C315 123.3(3) y
C311 C316 H316 118.4 ?
C315 C316 H316 118.4 ?
C326 C321 C322 114.0(3) y
C326 C321 B 123.7(3) y
C322 C321 B 122.3(3) y
C323 C322 C321 122.8(4) y
C323 C322 H322 118.6 ?
C321 C322 H322 118.6 ?
C324 C323 C322 120.5(4) y
C324 C323 H323 119.7 ?
C322 C323 H323 119.7 ?
C325 C324 C323 118.8(4) y
C325 C324 H324 120.6 ?
C323 C324 H324 120.6 ?
C324 C325 C326 120.3(4) y
C324 C325 H325 119.9 ?
C326 C325 H325 119.9 ?
C321 C326 C325 123.5(4) y
C321 C326 H326 118.3 ?
C325 C326 H326 118.3 ?
C336 C331 C332 112.9(4) y
C336 C331 B 124.4(4) y
C332 C331 B 122.5(3) y
C333 C332 C331 124.4(4) y
C333 C332 H332 117.8 ?
C331 C332 H332 117.8 ?
C332 C333 C334 119.7(4) y
C332 C333 H333 120.1 ?
C334 C333 H333 120.1 ?
C335 C334 C333 118.5(5) y
C335 C334 H334 120.7 ?
C333 C334 H334 120.7 ?
C334 C335 C336 120.5(4) y
C334 C335 H335 119.8 ?
C336 C335 H335 119.8 ?
C331 C336 C335 123.8(5) y
C331 C336 H336 118.1 ?
C335 C336 H336 118.1 ?
C346 C341 C342 115.4(3) y
C346 C341 B 121.0(3) y
C342 C341 B 123.6(3) y
C343 C342 C341 121.7(4) y
C343 C342 H342 119.1 ?
C341 C342 H342 119.1 ?
C344 C343 C342 121.5(4) y
C344 C343 H343 119.2 ?
C342 C343 H343 119.2 ?
C343 C344 C345 118.6(3) y
C343 C344 H344 120.7 ?
C345 C344 H344 120.7 ?
C346 C345 C344 119.2(4) y
C346 C345 H345 120.4 ?
C344 C345 H345 120.4 ?
C345 C346 C341 123.5(4) y
C345 C346 H346 118.3 ?
C341 C346 H346 118.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni C3 2.052(4) y
Ni C2 2.089(3) y
Ni C1 2.143(3) y
Ni P1 2.1956(10) y
Ni P2 2.2136(11) y
Ni C3a 2.299(3) y
Ni C7a 2.364(3) y
C1 C2 1.413(5) y
C1 C7a 1.482(5) y
C1 C8 1.500(5) y
C2 C3 1.409(5) y
C2 H2 0.95 ?
C3 C3a 1.462(5) y
C3 H3 0.95 ?
C3a C7a 1.408(5) y
C3a C4 1.412(4) y
C4 C5 1.379(6) y
C4 H4 0.95 ?
C5 C6 1.387(6) y
C5 H5 0.95 ?
C6 C7 1.397(6) y
C6 H6 0.95 ?
C7 C7a 1.399(5) y
C7 H7 0.95 ?
C8 C9 1.525(5) y
C8 H8a 0.99 ?
C8 H8b 0.99 ?
C9 C10 1.485(6) y
C9 H9a 0.99 ?
C9 H9b 0.99 ?
C10 C11 1.298(7) y
C10 H10 0.95 ?
C11 H11a 0.95 ?
C11 H11b 0.95 ?
P1 C111 1.827(4) y
P1 C131 1.832(4) y
P1 C121 1.846(4) y
C111 C112 1.389(5) y
C111 C116 1.401(5) y
C112 C113 1.391(6) y
C112 H112 0.95 ?
C113 C114 1.387(7) y
C113 H113 0.95 ?
C114 C115 1.385(6) y
C114 H114 0.95 ?
C115 C116 1.385(5) y
C115 H115 0.95 ?
C116 H116 0.95 ?
C121 C122 1.385(5) y
C121 C126 1.406(5) y
C122 C123 1.372(5) y
C122 H122 0.95 ?
C123 C124 1.396(5) y
C123 H123 0.95 ?
C124 C125 1.392(5) y
C124 H124 0.95 ?
C125 C126 1.382(5) y
C125 H125 0.95 ?
C126 H126 0.95 ?
C131 C132 1.389(5) y
C131 C136 1.396(5) y
C132 C133 1.376(5) y
C132 H132 0.95 ?
C133 C134 1.398(6) y
C133 H133 0.95 ?
C134 C135 1.375(6) y
C134 H134 0.95 ?
C135 C136 1.391(5) y
C135 H135 0.95 ?
C136 H136 0.95 ?
P2 C211 1.824(4) y
P2 C221 1.824(3) y
P2 C231 1.834(3) y
C211 C216 1.388(5) y
C211 C212 1.408(5) y
C212 C213 1.390(5) y
C212 H212 0.95 ?
C213 C214 1.376(6) y
C213 H213 0.95 ?
C214 C215 1.376(6) y
C214 H214 0.95 ?
C215 C216 1.385(6) y
C215 H215 0.95 ?
C216 H216 0.95 ?
C221 C222 1.388(5) y
C221 C226 1.405(5) y
C222 C223 1.398(5) y
C222 H222 0.95 ?
C223 C224 1.374(6) y
C223 H223 0.95 ?
C224 C225 1.381(6) y
C224 H224 0.95 ?
C225 C226 1.399(5) y
C225 H225 0.95 ?
C226 H226 0.95 ?
C231 C232 1.396(5) y
C231 C236 1.400(5) y
C232 C233 1.397(5) y
C232 H232 0.95 ?
C233 C234 1.379(5) y
C233 H233 0.95 ?
C234 C235 1.392(5) y
C234 H234 0.95 ?
C235 C236 1.385(5) y
C235 H235 0.95 ?
C236 H236 0.95 ?
B C331 1.646(6) y
B C341 1.650(5) y
B C311 1.653(5) y
B C321 1.655(5) y
C311 C316 1.385(5) y
C311 C312 1.407(5) y
C312 C313 1.392(5) y
C312 H312 0.95 ?
C313 C314 1.381(5) y
C313 H313 0.95 ?
C314 C315 1.382(5) y
C314 H314 0.95 ?
C315 C316 1.399(5) y
C315 H315 0.95 ?
C316 H316 0.95 ?
C321 C326 1.397(5) y
C321 C322 1.416(5) y
C322 C323 1.396(5) y
C322 H322 0.95 ?
C323 C324 1.380(6) y
C323 H323 0.95 ?
C324 C325 1.373(6) y
C324 H324 0.95 ?
C325 C326 1.402(5) y
C325 H325 0.95 ?
C326 H326 0.95 ?
C331 C336 1.383(5) y
C331 C332 1.410(5) y
C332 C333 1.374(6) y
C332 H332 0.95 ?
C333 C334 1.375(6) y
C333 H333 0.95 ?
C334 C335 1.367(7) y
C334 H334 0.95 ?
C335 C336 1.389(7) y
C335 H335 0.95 ?
C336 H336 0.95 ?
C341 C346 1.394(5) y
C341 C342 1.410(5) y
C342 C343 1.388(5) y
C342 H342 0.95 ?
C343 C344 1.367(6) y
C343 H343 0.95 ?
C344 C345 1.408(5) y
C344 H344 0.95 ?
C345 C346 1.388(5) y
C345 H345 0.95 ?
C346 H346 0.95 ?
