#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:15:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178775 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/29/4102969.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_4102969
loop_
_publ_author_name
'Vlad M. Iluc'
'Gregory L. Hillhouse'
_publ_contact_author_address
;Gordon Center for Integrative Sciences E419B
Department of Chemistry
The University of chicago
929 East 57th Street
Chicago, IL, 60637
;
_publ_contact_author_email       g-hillhouse@uchicago.edu
_publ_contact_author_fax         773-702-0805
_publ_contact_author_name        'Gregory L. Hillhouse'
_publ_contact_author_phone       773-702-7057
_publ_section_title
;
 Arrested 1,2-Hydrogen Migration from Silicon to Nickel upon Oxidation of
 a Three-Coordinate Ni(I) Silyl Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11890
_journal_page_last               11892
_journal_paper_doi               10.1021/ja1052329
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C148 H170 B2 F48 Ni2 O3 P4 Si2'
_chemical_formula_weight         3227.90
_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                94.4880(10)
_cell_angle_beta                 108.7170(10)
_cell_angle_gamma                106.8960(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5285(9)
_cell_length_b                   16.1699(10)
_cell_length_c                   18.5044(11)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.35
_cell_volume                     3868.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17607
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Norton et. al 1968'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         14050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0857
_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)+(0.0911P)²+11.5389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                9627
_reflns_number_total             14050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1052329_si_002_1.cif
_cod_data_source_block           vlad04m
_cod_database_code               4102969
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
Ni Ni 0.28380(5) 0.54181(4) 0.12669(4) 0.0279(2) Uani 1 1 d .
P1 P 0.44426(12) 0.62002(10) 0.19586(9) 0.0313(4) Uani 1 1 d .
Si Si 0.25895(13) 0.40869(10) 0.07810(9) 0.0303(4) Uani 1 1 d .
P2 P 0.22532(12) 0.64870(10) 0.15877(9) 0.0345(4) Uani 1 1 d .
C31 C 0.2841(5) 0.3277(4) 0.1414(3) 0.0366(14) Uani 1 1 d .
C44 C 0.1391(5) 0.2990(4) -0.1914(3) 0.0340(14) Uani 1 1 d .
C41 C 0.2079(4) 0.3625(4) -0.0291(3) 0.0311(13) Uani 1 1 d .
C42 C 0.2157(4) 0.4207(4) -0.0817(3) 0.0312(13) Uani 1 1 d .
C11 C 0.5141(5) 0.5712(4) 0.2761(3) 0.0344(14) Uani 1 1 d .
C43 C 0.1825(5) 0.3884(4) -0.1607(3) 0.0337(14) Uani 1 1 d .
H43A H 0.1898 0.4287 -0.1948 0.040 Uiso 1 1 calc R
C46 C 0.1604(5) 0.2710(4) -0.0608(3) 0.0338(14) Uani 1 1 d .
C37 C 0.4204(5) 0.3193(4) 0.0858(4) 0.0431(16) Uani 1 1 d .
H37A H 0.4767 0.2949 0.0965 0.065 Uiso 1 1 calc R
H37B H 0.4482 0.3832 0.0897 0.065 Uiso 1 1 calc R
H37C H 0.3702 0.2924 0.0332 0.065 Uiso 1 1 calc R
C113 C 0.5602(5) 0.5080(4) 0.2455(4) 0.0399(15) Uani 1 1 d .
H11A H 0.5960 0.4836 0.2885 0.060 Uiso 1 1 calc R
H11B H 0.6091 0.5401 0.2229 0.060 Uiso 1 1 calc R
H11C H 0.5047 0.4600 0.2057 0.060 Uiso 1 1 calc R
C45 C 0.1278(5) 0.2423(4) -0.1401(3) 0.0379(15) Uani 1 1 d .
H45A H 0.0963 0.1809 -0.1603 0.045 Uiso 1 1 calc R
C33 C 0.4026(5) 0.2522(4) 0.2001(4) 0.0399(15) Uani 1 1 d .
H33A H 0.4609 0.2354 0.2024 0.048 Uiso 1 1 calc R
C1 C 0.4354(5) 0.7151(4) 0.2529(4) 0.0426(16) Uani 1 1 d .
H1A H 0.4357 0.7010 0.3041 0.051 Uiso 1 1 calc R
H1B H 0.4979 0.7664 0.2624 0.051 Uiso 1 1 calc R
C2 C 0.3417(5) 0.7414(4) 0.2158(4) 0.0447(16) Uani 1 1 d .
H2A H 0.3574 0.7831 0.1816 0.054 Uiso 1 1 calc R
H2B H 0.3277 0.7725 0.2572 0.054 Uiso 1 1 calc R
C36 C 0.2331(5) 0.3019(4) 0.1938(3) 0.0365(14) Uani 1 1 d .
C12 C 0.5273(5) 0.6662(4) 0.1395(4) 0.0383(14) Uani 1 1 d .
C32 C 0.3681(5) 0.3001(4) 0.1441(4) 0.0381(15) Uani 1 1 d .
C112 C 0.6022(5) 0.6399(4) 0.3449(4) 0.0435(16) Uani 1 1 d .
H11D H 0.6344 0.6095 0.3842 0.065 Uiso 1 1 calc R
H11E H 0.5739 0.6785 0.3680 0.065 Uiso 1 1 calc R
H11F H 0.6538 0.6751 0.3261 0.065 Uiso 1 1 calc R
C47 C 0.2587(5) 0.5196(4) -0.0569(3) 0.0393(15) Uani 1 1 d .
H47A H 0.2569 0.5467 -0.1026 0.059 Uiso 1 1 calc R
H47B H 0.3301 0.5370 -0.0205 0.059 Uiso 1 1 calc R
H47C H 0.2171 0.5392 -0.0314 0.059 Uiso 1 1 calc R
C123 C 0.4750(5) 0.7211(4) 0.0874(4) 0.0496(17) Uani 1 1 d .
H12A H 0.5166 0.7463 0.0569 0.074 Uiso 1 1 calc R
H12B H 0.4689 0.7687 0.1198 0.074 Uiso 1 1 calc R
H12C H 0.4062 0.6835 0.0522 0.074 Uiso 1 1 calc R
C122 C 0.5337(5) 0.5915(4) 0.0870(4) 0.0451(16) Uani 1 1 d .
H12D H 0.5773 0.6165 0.0578 0.068 Uiso 1 1 calc R
H12E H 0.4644 0.5567 0.0506 0.068 Uiso 1 1 calc R
H12F H 0.5636 0.5536 0.1190 0.068 Uiso 1 1 calc R
C35 C 0.2684(5) 0.2529(4) 0.2474(4) 0.0414(16) Uani 1 1 d .
H35A H 0.2331 0.2354 0.2818 0.050 Uiso 1 1 calc R
C39 C 0.1382(6) 0.3240(5) 0.1903(4) 0.0526(18) Uani 1 1 d .
H39A H 0.1138 0.3006 0.2306 0.079 Uiso 1 1 calc R
H39B H 0.0842 0.2976 0.1391 0.079 Uiso 1 1 calc R
H39C H 0.1549 0.3880 0.1989 0.079 Uiso 1 1 calc R
C121 C 0.6356(5) 0.7254(5) 0.1905(4) 0.0489(17) Uani 1 1 d .
H12G H 0.6750 0.7473 0.1577 0.073 Uiso 1 1 calc R
H12H H 0.6700 0.6918 0.2251 0.073 Uiso 1 1 calc R
H12I H 0.6317 0.7752 0.2217 0.073 Uiso 1 1 calc R
C22 C 0.1499(5) 0.6177(4) 0.2240(4) 0.0381(15) Uani 1 1 d .
C111 C 0.4344(5) 0.5187(4) 0.3081(4) 0.0439(16) Uani 1 1 d .
H11G H 0.4682 0.4923 0.3503 0.066 Uiso 1 1 calc R
H11H H 0.3798 0.4721 0.2665 0.066 Uiso 1 1 calc R
H11I H 0.4044 0.5582 0.3280 0.066 Uiso 1 1 calc R
C48 C 0.1048(5) 0.2648(4) -0.2767(3) 0.0416(15) Uani 1 1 d .
H48A H 0.1199 0.3142 -0.3034 0.062 Uiso 1 1 calc R
H48B H 0.0304 0.2328 -0.2973 0.062 Uiso 1 1 calc R
H48C H 0.1415 0.2251 -0.2853 0.062 Uiso 1 1 calc R
C21 C 0.1554(5) 0.6990(4) 0.0784(4) 0.0435(16) Uani 1 1 d .
C49 C 0.1370(5) 0.2020(4) -0.0125(4) 0.0461(17) Uani 1 1 d .
H49A H 0.1041 0.1436 -0.0460 0.069 Uiso 1 1 calc R
H49B H 0.0904 0.2138 0.0121 0.069 Uiso 1 1 calc R
H49C H 0.2013 0.2039 0.0277 0.069 Uiso 1 1 calc R
C34 C 0.3544(5) 0.2283(4) 0.2524(4) 0.0434(16) Uani 1 1 d .
C213 C 0.2189(7) 0.7254(5) 0.0270(5) 0.064(2) Uani 1 1 d .
H21A H 0.1827 0.7513 -0.0144 0.097 Uiso 1 1 calc R
H21B H 0.2283 0.6732 0.0041 0.097 Uiso 1 1 calc R
H21C H 0.2864 0.7686 0.0585 0.097 Uiso 1 1 calc R
C212 C 0.1383(8) 0.7815(6) 0.1084(5) 0.075(3) Uani 1 1 d .
H21D H 0.1020 0.8042 0.0644 0.113 Uiso 1 1 calc R
H21E H 0.2050 0.8262 0.1390 0.113 Uiso 1 1 calc R
H21F H 0.0968 0.7671 0.1412 0.113 Uiso 1 1 calc R
C38 C 0.3939(6) 0.1772(5) 0.3132(4) 0.0554(19) Uani 1 1 d .
H38A H 0.4550 0.1668 0.3083 0.083 Uiso 1 1 calc R
H38B H 0.3402 0.1207 0.3057 0.083 Uiso 1 1 calc R
H38C H 0.4123 0.2110 0.3651 0.083 Uiso 1 1 calc R
C211 C 0.0531(7) 0.6306(6) 0.0264(5) 0.090(3) Uani 1 1 d .
H21G H 0.0173 0.6568 -0.0150 0.136 Uiso 1 1 calc R
H21H H 0.0103 0.6106 0.0574 0.136 Uiso 1 1 calc R
H21I H 0.0659 0.5804 0.0034 0.136 Uiso 1 1 calc R
F883 F 0.6434(3) 0.4532(2) 0.4308(2) 0.0441(9) Uani 1 1 d .
F873 F 0.4146(3) 0.1578(2) 0.5678(2) 0.0525(10) Uani 1 1 d .
F783 F 1.1007(3) 0.2239(2) 0.3747(2) 0.0510(10) Uani 1 1 d .
F872 F 0.4177(3) 0.0580(2) 0.4865(2) 0.0475(9) Uani 1 1 d .
F882 F 0.6734(4) 0.4815(2) 0.5518(2) 0.0662(13) Uani 1 1 d .
F871 F 0.5204(3) 0.0886(3) 0.6035(2) 0.0576(11) Uani 1 1 d .
F881 F 0.5183(3) 0.4242(3) 0.4729(3) 0.0622(12) Uani 1 1 d .
F583 F 0.6650(4) 0.2525(3) 0.1073(2) 0.0657(13) Uani 1 1 d .
F782 F 1.1417(4) 0.3605(3) 0.3704(2) 0.0615(12) Uani 1 1 d .
C81 C 0.7049(4) 0.2246(3) 0.4843(3) 0.0256(12) Uani 1 1 d .
C76 C 0.9671(4) 0.2573(3) 0.4414(3) 0.0282(13) Uani 1 1 d .
H76A H 0.9432 0.2080 0.4006 0.034 Uiso 1 1 calc R
C86 C 0.6947(4) 0.3077(4) 0.4774(3) 0.0295(13) Uani 1 1 d .
H86A H 0.7416 0.3486 0.4606 0.035 Uiso 1 1 calc R
C71 C 0.8999(4) 0.2687(3) 0.4787(3) 0.0247(12) Uani 1 1 d .
C85 C 0.6182(4) 0.3325(3) 0.4941(3) 0.0287(13) Uani 1 1 d .
C51 C 0.7261(4) 0.1711(3) 0.3581(3) 0.0262(12) Uani 1 1 d .
C72 C 0.9400(4) 0.3423(3) 0.5380(3) 0.0291(13) Uani 1 1 d .
H72A H 0.8978 0.3529 0.5652 0.035 Uiso 1 1 calc R
F781 F 1.2310(3) 0.3183(3) 0.4660(2) 0.0707(13) Uani 1 1 d .
C61 C 0.8067(4) 0.1081(3) 0.4874(3) 0.0263(12) Uani 1 1 d .
C62 C 0.8165(4) 0.0396(3) 0.4433(3) 0.0307(13) Uani 1 1 d .
H62A H 0.8082 0.0415 0.3905 0.037 Uiso 1 1 calc R
C66 C 0.8233(4) 0.1023(3) 0.5652(3) 0.0282(13) Uani 1 1 d .
H66A H 0.8209 0.1490 0.5983 0.034 Uiso 1 1 calc R
C84 C 0.5482(4) 0.2746(4) 0.5178(3) 0.0304(13) Uani 1 1 d .
H84A H 0.4964 0.2914 0.5296 0.037 Uiso 1 1 calc R
C74 C 1.1035(5) 0.3885(4) 0.5216(3) 0.0335(14) Uani 1 1 d .
H74A H 1.1716 0.4288 0.5359 0.040 Uiso 1 1 calc R
C82 C 0.6319(4) 0.1680(3) 0.5082(3) 0.0273(12) Uani 1 1 d .
H82A H 0.6352 0.1109 0.5137 0.033 Uiso 1 1 calc R
C73 C 1.0400(5) 0.4007(4) 0.5589(3) 0.0325(14) Uani 1 1 d .
C75 C 1.0661(4) 0.3149(4) 0.4616(3) 0.0299(13) Uani 1 1 d .
C87 C 0.4776(5) 0.1253(4) 0.5453(4) 0.0349(14) Uani 1 1 d .
C52 C 0.6438(4) 0.0931(4) 0.3217(3) 0.0307(13) Uani 1 1 d .
H52A H 0.6252 0.0516 0.3525 0.037 Uiso 1 1 calc R
C65 C 0.8430(4) 0.0314(4) 0.5959(3) 0.0309(13) Uani 1 1 d .
C63 C 0.8378(4) -0.0316(4) 0.4738(3) 0.0332(14) Uani 1 1 d .
F573 F 0.5340(4) -0.0807(3) 0.2325(3) 0.0892(17) Uani 1 1 d .
B B 0.7851(5) 0.1935(4) 0.4533(4) 0.0288(14) Uani 1 1 d .
F582 F 0.6974(5) 0.3512(3) 0.2013(3) 0.0821(16) Uani 1 1 d .
C56 C 0.7476(4) 0.2298(4) 0.3097(3) 0.0282(12) Uani 1 1 d .
H56A H 0.8022 0.2843 0.3319 0.034 Uiso 1 1 calc R
C88 C 0.6122(5) 0.4218(4) 0.4872(4) 0.0386(15) Uani 1 1 d .
F572 F 0.4737(5) -0.0348(3) 0.1332(3) 0.112(2) Uani 1 1 d .
C55 C 0.6924(5) 0.2119(4) 0.2305(3) 0.0350(14) Uani 1 1 d .
C83 C 0.5549(4) 0.1915(3) 0.5242(3) 0.0262(12) Uani 1 1 d .
C64 C 0.8503(4) -0.0371(4) 0.5501(3) 0.0346(14) Uani 1 1 d .
H64A H 0.8634 -0.0862 0.5708 0.042 Uiso 1 1 calc R
C54 C 0.6121(5) 0.1328(4) 0.1956(4) 0.0404(15) Uani 1 1 d .
H54A H 0.5745 0.1196 0.1412 0.049 Uiso 1 1 calc R
C68 C 0.8550(6) 0.0273(4) 0.6785(4) 0.0607(17) Uani 1 1 d .
C53 C 0.5884(5) 0.0736(4) 0.2431(3) 0.0358(14) Uani 1 1 d .
C78 C 1.1340(5) 0.3043(4) 0.4186(4) 0.0417(16) Uani 1 1 d .
F581 F 0.8161(4) 0.3060(4) 0.1921(3) 0.103(2) Uani 1 1 d .
C58 C 0.7186(6) 0.2785(5) 0.1828(4) 0.0495(18) Uani 1 1 d .
C77 C 1.0787(5) 0.4793(4) 0.6219(4) 0.0424(16) Uani 1 1 d .
C67 C 0.8460(6) -0.1027(4) 0.4224(4) 0.0419(16) Uani 1 1 d .
F571 F 0.4264(4) -0.0220(3) 0.2300(4) 0.116(2) Uani 1 1 d .
C57 C 0.5038(6) -0.0123(5) 0.2077(4) 0.0507(18) Uani 1 1 d .
C222 C 0.2167(6) 0.5865(6) 0.2898(4) 0.063(2) Uani 1 1 d .
H22A H 0.1807 0.5692 0.3257 0.095 Uiso 1 1 calc R
H22B H 0.2820 0.6342 0.3176 0.095 Uiso 1 1 calc R
H22C H 0.2304 0.5358 0.2685 0.095 Uiso 1 1 calc R
C223 C 0.0492(5) 0.5418(5) 0.1790(4) 0.057(2) Uani 1 1 d .
H22D H 0.0102 0.5254 0.2132 0.085 Uiso 1 1 calc R
H22E H 0.0652 0.4910 0.1608 0.085 Uiso 1 1 calc R
H22F H 0.0080 0.5605 0.1343 0.085 Uiso 1 1 calc R
C221 C 0.1246(7) 0.6932(5) 0.2601(5) 0.064(2) Uani 1 1 d .
H22G H 0.0856 0.6713 0.2932 0.096 Uiso 1 1 calc R
H22H H 0.0832 0.7158 0.2186 0.096 Uiso 1 1 calc R
H22I H 0.1887 0.7405 0.2914 0.096 Uiso 1 1 calc R
F681 F 0.8422(4) -0.0508(3) 0.6954(3) 0.0735(14) Uani 1 1 d .
F682 F 0.9404(5) 0.0780(5) 0.7270(3) 0.160(4) Uani 1 1 d .
F671 F 0.7601(4) -0.1449(4) 0.3662(4) 0.110(2) Uani 1 1 d .
F672 F 0.9046(5) -0.0730(3) 0.3821(4) 0.116(2) Uani 1 1 d .
F673 F 0.8806(10) -0.1567(5) 0.4559(3) 0.071(6) Uani 1 1 d .
F683 F 0.7862(6) 0.0520(4) 0.6992(3) 0.118(3) Uani 1 1 d .
F77A F 1.1517(13) 0.5463(10) 0.6179(10) 0.086(7) Uani 0.50 1 d P
F77B F 1.0948(13) 0.5505(9) 0.6007(8) 0.073(6) Uani 0.50 1 d P
F77C F 1.1830(7) 0.4858(6) 0.6718(5) 0.065(3) Uani 0.50 1 d P
F77D F 1.0958(11) 0.4662(7) 0.6901(6) 0.059(4) Uani 0.50 1 d P
F77E F 0.9981(8) 0.5186(6) 0.6155(6) 0.067(3) Uani 0.50 1 d P
F77F F 1.0348(10) 0.4685(9) 0.6700(8) 0.078(5) Uani 0.50 1 d P
O1 O 0.7698(10) 0.0134(7) 0.1137(8) 0.194(6) Uani 1 1 d .
C91 C 0.6903(9) -0.0697(7) 0.0807(7) 0.103(4) Uani 1 1 d .
H91A H 0.6526 -0.0852 0.1164 0.124 Uiso 1 1 calc R
H91B H 0.7217 -0.1153 0.0748 0.124 Uiso 1 1 calc R
C911 C 0.6170(11) -0.0693(9) 0.0044(7) 0.127(5) Uani 1 1 d .
H91C H 0.5642 -0.1276 -0.0164 0.191 Uiso 1 1 calc R
H91D H 0.6539 -0.0545 -0.0313 0.191 Uiso 1 1 calc R
H91E H 0.5841 -0.0254 0.0102 0.191 Uiso 1 1 calc R
C92 C 0.893(3) 0.066(3) 0.171(2) 0.43(3) Uani 1 1 d .
H92A H 0.9428 0.0393 0.1629 0.521 Uiso 1 1 calc R
H92B H 0.9167 0.1308 0.1735 0.521 Uiso 1 1 calc R
C921 C 0.856(2) 0.040(2) 0.2266(13) 0.29(2) Uani 1 1 d .
H92C H 0.8837 -0.0052 0.2480 0.438 Uiso 1 1 calc R
H92D H 0.7803 0.0147 0.2041 0.438 Uiso 1 1 calc R
H92E H 0.8761 0.0901 0.2682 0.438 Uiso 1 1 calc R
O2 O 0.0000 1.0000 0.0000 0.197(14) Uani 1 2 d S
C991 C 0.1649(14) 1.0199(11) 0.1088(11) 0.131(6) Uani 1 1 d .
C992 C 0.073(2) 1.0361(14) 0.0982(12) 0.227(12) Uani 1 1 d .
H H 0.173(5) 0.454(4) 0.084(4) 0.053(19) Uiso 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
Si Ni P1 115.17(7) .
Si Ni P2 151.51(7) .
P1 Ni P2 92.56(6) .
Si Ni H 49(2) .
P1 Ni H 161(2) .
P2 Ni H 103(2) .
C1 P1 C12 106.9(3) .
C1 P1 C11 100.8(3) .
C12 P1 C11 110.7(3) .
C1 P1 Ni 104.3(2) .
C12 P1 Ni 115.8(2) .
C11 P1 Ni 116.4(2) .
C31 Si C41 114.3(3) .
C31 Si Ni 121.2(2) .
C41 Si Ni 124.46(19) .
C31 Si H 118(2) .
C41 Si H 101(2) .
Ni Si H 51(2) .
C2 P2 C22 106.7(3) .
C2 P2 C21 102.7(3) .
C22 P2 C21 110.4(3) .
C2 P2 Ni 104.8(2) .
C22 P2 Ni 112.3(2) .
C21 P2 Ni 118.6(2) .
C32 C31 C36 118.5(6) .
C32 C31 Si 116.9(5) .
C36 C31 Si 124.1(5) .
C45 C44 C43 117.4(5) .
C45 C44 C48 121.1(5) .
C43 C44 C48 121.5(6) .
C42 C41 C46 117.4(5) .
C42 C41 Si 119.3(4) .
C46 C41 Si 123.3(4) .
C43 C42 C41 120.5(5) .
C43 C42 C47 116.2(5) .
C41 C42 C47 123.3(5) .
C111 C11 C113 108.5(5) .
C111 C11 C112 107.6(5) .
C113 C11 C112 107.8(5) .
C111 C11 P1 107.2(4) .
C113 C11 P1 111.3(4) .
C112 C11 P1 114.4(4) .
C44 C43 C42 122.0(6) .
C44 C43 H43A 119.0 .
C42 C43 H43A 119.0 .
C45 C46 C41 119.7(5) .
C45 C46 C49 117.1(5) .
C41 C46 C49 123.2(5) .
C32 C37 H37A 109.5 .
C32 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C11 C113 H11A 109.5 .
C11 C113 H11B 109.5 .
H11A C113 H11B 109.5 .
C11 C113 H11C 109.5 .
H11A C113 H11C 109.5 .
H11B C113 H11C 109.5 .
C46 C45 C44 122.9(6) .
C46 C45 H45A 118.5 .
C44 C45 H45A 118.5 .
C34 C33 C32 121.8(6) .
C34 C33 H33A 119.1 .
C32 C33 H33A 119.1 .
C2 C1 P1 115.5(4) .
C2 C1 H1A 108.4 .
P1 C1 H1A 108.4 .
C2 C1 H1B 108.4 .
P1 C1 H1B 108.4 .
H1A C1 H1B 107.5 .
C1 C2 P2 114.0(4) .
C1 C2 H2A 108.7 .
P2 C2 H2A 108.7 .
C1 C2 H2B 108.7 .
P2 C2 H2B 108.7 .
H2A C2 H2B 107.6 .
C35 C36 C31 119.8(6) .
C35 C36 C39 119.0(6) .
C31 C36 C39 121.2(6) .
C121 C12 C122 109.5(6) .
C121 C12 C123 108.1(5) .
C122 C12 C123 108.1(5) .
C121 C12 P1 113.5(5) .
C122 C12 P1 110.3(4) .
C123 C12 P1 107.3(4) .
C33 C32 C31 119.9(6) .
C33 C32 C37 119.0(6) .
C31 C32 C37 121.0(6) .
C11 C112 H11D 109.5 .
C11 C112 H11E 109.5 .
H11D C112 H11E 109.5 .
C11 C112 H11F 109.5 .
H11D C112 H11F 109.5 .
H11E C112 H11F 109.5 .
C42 C47 H47A 109.5 .
C42 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C42 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C12 C123 H12A 109.5 .
C12 C123 H12B 109.5 .
H12A C123 H12B 109.5 .
C12 C123 H12C 109.5 .
H12A C123 H12C 109.5 .
H12B C123 H12C 109.5 .
C12 C122 H12D 109.5 .
C12 C122 H12E 109.5 .
H12D C122 H12E 109.5 .
C12 C122 H12F 109.5 .
H12D C122 H12F 109.5 .
H12E C122 H12F 109.5 .
C36 C35 C34 121.9(6) .
C36 C35 H35A 119.0 .
C34 C35 H35A 119.0 .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C12 C121 H12G 109.5 .
C12 C121 H12H 109.5 .
H12G C121 H12H 109.5 .
C12 C121 H12I 109.5 .
H12G C121 H12I 109.5 .
H12H C121 H12I 109.5 .
C222 C22 C223 109.2(6) .
C222 C22 C221 107.8(6) .
C223 C22 C221 109.0(6) .
C222 C22 P2 106.1(4) .
C223 C22 P2 109.6(4) .
C221 C22 P2 115.0(5) .
C11 C111 H11G 109.5 .
C11 C111 H11H 109.5 .
H11G C111 H11H 109.5 .
C11 C111 H11I 109.5 .
H11G C111 H11I 109.5 .
H11H C111 H11I 109.5 .
C44 C48 H48A 109.5 .
C44 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C44 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C212 C21 C211 110.4(7) .
C212 C21 C213 106.9(6) .
C211 C21 C213 106.6(7) .
C212 C21 P2 113.4(5) .
C211 C21 P2 109.7(5) .
C213 C21 P2 109.5(5) .
C46 C49 H49A 109.5 .
C46 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C46 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C33 C34 C35 118.0(6) .
C33 C34 C38 120.8(7) .
C35 C34 C38 121.1(6) .
C21 C213 H21A 109.5 .
C21 C213 H21B 109.5 .
H21A C213 H21B 109.5 .
C21 C213 H21C 109.5 .
H21A C213 H21C 109.5 .
H21B C213 H21C 109.5 .
C21 C212 H21D 109.5 .
C21 C212 H21E 109.5 .
H21D C212 H21E 109.5 .
C21 C212 H21F 109.5 .
H21D C212 H21F 109.5 .
H21E C212 H21F 109.5 .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C21 C211 H21G 109.5 .
C21 C211 H21H 109.5 .
H21G C211 H21H 109.5 .
C21 C211 H21I 109.5 .
H21G C211 H21I 109.5 .
H21H C211 H21I 109.5 .
C82 C81 C86 115.1(5) .
C82 C81 B 123.5(5) .
C86 C81 B 120.8(5) .
C75 C76 C71 122.6(5) .
C75 C76 H76A 118.7 .
C71 C76 H76A 118.7 .
C85 C86 C81 122.5(5) .
C85 C86 H86A 118.8 .
C81 C86 H86A 118.8 .
C72 C71 C76 115.6(5) .
C72 C71 B 125.4(5) .
C76 C71 B 118.8(5) .
C84 C85 C86 120.4(5) .
C84 C85 C88 119.3(5) .
C86 C85 C88 120.3(5) .
C56 C51 C52 115.5(5) .
C56 C51 B 123.6(5) .
C52 C51 B 120.7(5) .
C73 C72 C71 122.1(5) .
C73 C72 H72A 118.9 .
C71 C72 H72A 118.9 .
C62 C61 C66 115.5(5) .
C62 C61 B 122.9(5) .
C66 C61 B 121.4(5) .
C61 C62 C63 122.4(5) .
C61 C62 H62A 118.8 .
C63 C62 H62A 118.8 .
C65 C66 C61 122.7(5) .
C65 C66 H66A 118.7 .
C61 C66 H66A 118.7 .
C85 C84 C83 118.7(5) .
C85 C84 H84A 120.6 .
C83 C84 H84A 120.6 .
C73 C74 C75 118.5(5) .
C73 C74 H74A 120.8 .
C75 C74 H74A 120.8 .
C83 C82 C81 123.0(5) .
C83 C82 H82A 118.5 .
C81 C82 H82A 118.5 .
C74 C73 C72 121.2(5) .
C74 C73 C77 118.8(5) .
C72 C73 C77 120.0(6) .
C76 C75 C74 120.0(5) .
C76 C75 C78 121.7(5) .
C74 C75 C78 118.2(5) .
F872 C87 F873 106.5(5) .
F872 C87 F871 105.0(5) .
F873 C87 F871 105.4(5) .
F872 C87 C83 112.4(5) .
F873 C87 C83 113.8(5) .
F871 C87 C83 113.0(5) .
C53 C52 C51 122.9(5) .
C53 C52 H52A 118.5 .
C51 C52 H52A 118.5 .
C66 C65 C64 120.6(5) .
C66 C65 C68 119.9(5) .
C64 C65 C68 119.5(5) .
C64 C63 C62 120.8(5) .
C64 C63 C67 120.2(5) .
C62 C63 C67 119.0(5) .
C61 B C81 111.9(5) .
C61 B C71 105.0(5) .
C81 B C71 114.1(4) .
C61 B C51 112.2(5) .
C81 B C51 103.1(5) .
C71 B C51 110.9(4) .
C55 C56 C51 122.7(5) .
C55 C56 H56A 118.7 .
C51 C56 H56A 118.7 .
F881 C88 F882 106.7(5) .
F881 C88 F883 107.4(5) .
F882 C88 F883 104.7(5) .
F881 C88 C85 112.6(5) .
F882 C88 C85 112.5(5) .
F883 C88 C85 112.4(5) .
C56 C55 C54 120.5(5) .
C56 C55 C58 119.5(5) .
C54 C55 C58 120.0(5) .
C84 C83 C82 120.3(5) .
C84 C83 C87 120.6(5) .
C82 C83 C87 119.0(5) .
C63 C64 C65 118.0(5) .
C63 C64 H64A 121.0 .
C65 C64 H64A 121.0 .
C55 C54 C53 117.8(6) .
C55 C54 H54A 121.1 .
C53 C54 H54A 121.1 .
F682 C68 F681 107.3(6) .
F682 C68 F683 103.5(7) .
F681 C68 F683 103.1(6) .
F682 C68 C65 113.9(6) .
F681 C68 C65 114.9(5) .
F683 C68 C65 112.9(6) .
C52 C53 C54 120.6(5) .
C52 C53 C57 120.0(6) .
C54 C53 C57 119.4(6) .
F782 C78 F781 105.4(5) .
F782 C78 F783 105.7(5) .
F781 C78 F783 106.7(5) .
F782 C78 C75 112.7(5) .
F781 C78 C75 112.7(5) .
F783 C78 C75 113.1(5) .
F581 C58 F583 107.6(6) .
F581 C58 F582 105.4(6) .
F583 C58 F582 103.5(6) .
F581 C58 C55 113.4(6) .
F583 C58 C55 114.4(6) .
F582 C58 C55 111.7(6) .
F77B C77 F77F 117.5(13) .
F77B C77 F77D 127.3(10) .
F77F C77 F77D 40.1(7) .
F77B C77 F77A 37.2(8) .
F77F C77 F77A 131.2(10) .
F77D C77 F77A 111.7(11) .
F77B C77 F77E 65.5(10) .
F77F C77 F77E 62.2(9) .
F77D C77 F77E 98.6(9) .
F77A C77 F77E 100.4(10) .
F77B C77 F77C 101.5(9) .
F77F C77 F77C 99.6(9) .
F77D C77 F77C 59.9(8) .
F77A C77 F77C 65.7(9) .
F77E C77 F77C 142.4(6) .
F77B C77 C73 115.2(9) .
F77F C77 C73 113.1(7) .
F77D C77 C73 117.4(7) .
F77A C77 C73 115.7(8) .
F77E C77 C73 110.2(6) .
F77C C77 C73 107.3(6) .
F673 C67 F671 108.7(7) .
F673 C67 F672 105.3(8) .
F671 C67 F672 99.7(6) .
F673 C67 C63 115.4(6) .
F671 C67 C63 112.9(6) .
F672 C67 C63 113.5(5) .
F571 C57 F572 111.3(7) .
F571 C57 F573 100.6(6) .
F572 C57 F573 101.9(6) .
F571 C57 C53 114.0(6) .
F572 C57 C53 115.7(6) .
F573 C57 C53 111.5(6) .
C22 C222 H22A 109.5 .
C22 C222 H22B 109.5 .
H22A C222 H22B 109.5 .
C22 C222 H22C 109.5 .
H22A C222 H22C 109.5 .
H22B C222 H22C 109.5 .
C22 C223 H22D 109.5 .
C22 C223 H22E 109.5 .
H22D C223 H22E 109.5 .
C22 C223 H22F 109.5 .
H22D C223 H22F 109.5 .
H22E C223 H22F 109.5 .
C22 C221 H22G 109.5 .
C22 C221 H22H 109.5 .
H22G C221 H22H 109.5 .
C22 C221 H22I 109.5 .
H22G C221 H22I 109.5 .
H22H C221 H22I 109.5 .
F77B F77A C77 66.4(16) .
F77B F77A F77C 126(2) .
C77 F77A F77C 62.4(9) .
F77A F77B C77 76.5(18) .
F77A F77B F77E 136(2) .
C77 F77B F77E 65.0(9) .
F77D F77C C77 52.2(5) .
F77D F77C F77A 94.4(8) .
C77 F77C F77A 51.9(6) .
F77F F77D C77 69.6(12) .
F77F F77D F77C 136.5(17) .
C77 F77D F77C 67.8(8) .
F77F F77E C77 51.3(6) .
F77F F77E F77B 94.4(8) .
C77 F77E F77B 49.5(6) .
F77D F77F C77 70.3(13) .
F77D F77F F77E 129.4(17) .
C77 F77F F77E 66.6(9) .
C91 O1 C92 146.2(18) .
O1 C91 C911 112.2(11) .
O1 C91 H91A 109.2 .
C911 C91 H91A 109.2 .
O1 C91 H91B 109.2 .
C911 C91 H91B 109.2 .
H91A C91 H91B 107.9 .
C91 C911 H91C 109.5 .
C91 C911 H91D 109.5 .
H91C C911 H91D 109.5 .
C91 C911 H91E 109.5 .
H91C C911 H91E 109.5 .
H91D C911 H91E 109.5 .
C921 C92 O1 82(3) .
C921 C92 H92A 115.0 .
O1 C92 H92A 115.0 .
C921 C92 H92B 115.0 .
O1 C92 H92B 115.0 .
H92A C92 H92B 112.1 .
C92 C921 H92C 109.5 .
C92 C921 H92D 109.5 .
H92C C921 H92D 109.5 .
C92 C921 H92E 109.5 .
H92C C921 H92E 109.5 .
H92D C921 H92E 109.5 .
C992 O2 C992 180.000(5) 2_575
C991 C992 O2 105.6(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni Si 2.1469(17) .
Ni P1 2.1887(17) .
Ni P2 2.2537(17) .
Ni H 1.70(7) .
P1 C1 1.856(6) .
P1 C12 1.873(6) .
P1 C11 1.882(6) .
Si C31 1.861(6) .
Si C41 1.883(6) .
Si H 1.64(7) .
P2 C2 1.831(6) .
P2 C22 1.880(6) .
P2 C21 1.899(7) .
C31 C32 1.405(9) .
C31 C36 1.417(9) .
C44 C45 1.385(9) .
C44 C43 1.385(8) .
C44 C48 1.499(8) .
C41 C42 1.414(8) .
C41 C46 1.421(8) .
C42 C43 1.387(8) .
C42 C47 1.509(8) .
C11 C111 1.535(9) .
C11 C113 1.537(8) .
C11 C112 1.548(8) .
C43 H43A 0.9500 .
C46 C45 1.383(8) .
C46 C49 1.514(9) .
C37 C32 1.511(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C113 H11A 0.9800 .
C113 H11B 0.9800 .
C113 H11C 0.9800 .
C45 H45A 0.9500 .
C33 C34 1.383(9) .
C33 C32 1.394(9) .
C33 H33A 0.9500 .
C1 C2 1.512(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C36 C35 1.381(9) .
C36 C39 1.505(9) .
C12 C121 1.521(9) .
C12 C122 1.533(9) .
C12 C123 1.533(9) .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C123 H12A 0.9800 .
C123 H12B 0.9800 .
C123 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C35 C34 1.396(9) .
C35 H35A 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C121 H12G 0.9800 .
C121 H12H 0.9800 .
C121 H12I 0.9800 .
C22 C222 1.516(9) .
C22 C223 1.535(9) .
C22 C221 1.538(9) .
C111 H11G 0.9800 .
C111 H11H 0.9800 .
C111 H11I 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C21 C212 1.520(10) .
C21 C211 1.522(10) .
C21 C213 1.528(10) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C34 C38 1.512(9) .
C213 H21A 0.9800 .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C211 H21G 0.9800 .
C211 H21H 0.9800 .
C211 H21I 0.9800 .
F883 C88 1.345(7) .
F873 C87 1.334(7) .
F783 C78 1.342(7) .
F872 C87 1.334(7) .
F882 C88 1.338(7) .
F871 C87 1.335(7) .
F881 C88 1.316(7) .
F583 C58 1.326(7) .
F782 C78 1.330(8) .
C81 C82 1.399(8) .
C81 C86 1.407(8) .
C81 B 1.633(9) .
C76 C75 1.378(8) .
C76 C71 1.407(8) .
C76 H76A 0.9500 .
C86 C85 1.396(8) .
C86 H86A 0.9500 .
C71 C72 1.394(8) .
C71 B 1.646(8) .
C85 C84 1.378(8) .
C85 C88 1.485(8) .
C51 C56 1.393(8) .
C51 C52 1.397(8) .
C51 B 1.648(8) .
C72 C73 1.391(8) .
C72 H72A 0.9500 .
F781 C78 1.341(7) .
C61 C62 1.392(8) .
C61 C66 1.396(8) .
C61 B 1.632(8) .
C62 C63 1.393(8) .
C62 H62A 0.9500 .
C66 C65 1.381(8) .
C66 H66A 0.9500 .
C84 C83 1.387(8) .
C84 H84A 0.9500 .
C74 C73 1.365(9) .
C74 C75 1.404(8) .
C74 H74A 0.9500 .
C82 C83 1.388(8) .
C82 H82A 0.9500 .
C73 C77 1.491(8) .
C75 C78 1.488(9) .
C87 C83 1.485(8) .
C52 C53 1.375(8) .
C52 H52A 0.9500 .
C65 C64 1.391(8) .
C65 C68 1.490(9) .
C63 C64 1.378(8) .
C63 C67 1.490(8) .
F573 C57 1.363(9) .
F582 C58 1.343(9) .
C56 C55 1.386(8) .
C56 H56A 0.9500 .
F572 C57 1.291(8) .
C55 C54 1.391(8) .
C55 C58 1.486(9) .
C64 H64A 0.9500 .
C54 C53 1.392(9) .
C54 H54A 0.9500 .
C68 F682 1.263(8) .
C68 F681 1.300(7) .
C68 F683 1.326(9) .
C53 C57 1.490(9) .
F581 C58 1.304(9) .
C77 F77B 1.228(15) .
C77 F77F 1.246(13) .
C77 F77D 1.252(12) .
C77 F77A 1.303(15) .
C77 F77E 1.465(11) .
C77 F77C 1.467(11) .
C67 F673 1.241(8) .
C67 F671 1.291(8) .
C67 F672 1.319(9) .
F571 C57 1.290(9) .
C222 H22A 0.9800 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C221 H22G 0.9800 .
C221 H22H 0.9800 .
C221 H22I 0.9800 .
F77A F77B 0.810(17) .
F77A F77C 1.51(2) .
F77B F77E 1.470(19) .
F77C F77D 1.371(16) .
F77D F77F 0.856(13) .
F77E F77F 1.412(18) .
O1 C91 1.424(14) .
O1 C92 1.67(4) .
C91 C911 1.472(14) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C911 H91C 0.9800 .
C911 H91D 0.9800 .
C911 H91E 0.9800 .
C92 C921 1.36(4) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C921 H92C 0.9800 .
C921 H92D 0.9800 .
C921 H92E 0.9800 .
O2 C992 1.73(2) 2_575
O2 C992 1.73(2) .
C991 C992 1.40(3) .
