#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514992.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_1514992
loop_
_publ_author_name
'Tsay, Charlene'
'Peters, Jonas C.'
_publ_section_title
;
 Thermally stable N2 and H2 adducts of cationic nickel(ii)
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1313
_journal_paper_doi               10.1039/c2sc01033j
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C36 H54 N2 Ni P3 Si, C32 H12 B F24'
_chemical_formula_sum            'C77.75 H75.75 B F24 N2 Ni P3 Si'
_chemical_formula_weight         1684.67
_chemical_melting_point          ?
_chemical_name_common            {[SiP(iPr)3]Ni-N2}{BArF}
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 128.6300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.534(4)
_cell_length_b                   13.9003(11)
_cell_length_c                   30.423(2)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.49
_cell_volume                     15703(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            211753
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6914
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         22976
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0464
_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)+(0.0558P)²+32.5934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                17358
_reflns_number_total             22976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc01033j.txt
_cod_data_source_block           09450
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.136576(6) 0.132119(17) 0.198400(10) 0.01432(6) Uani 1 1 d . . .
N1 N 0.17091(4) 0.13417(12) 0.18538(7) 0.0186(3) Uani 1 1 d . . .
N2 N 0.19054(5) 0.13504(14) 0.17803(8) 0.0284(4) Uani 1 1 d . . .
Si1 Si 0.095113(13) 0.12838(4) 0.21164(2) 0.01534(10) Uani 1 1 d . . .
P1 P 0.089009(12) 0.18843(3) 0.11060(2) 0.01495(9) Uani 1 1 d . . .
C11 C 0.05621(5) 0.24532(14) 0.11529(8) 0.0181(3) Uani 1 1 d . . .
C12 C 0.03073(5) 0.31474(15) 0.07778(9) 0.0220(4) Uani 1 1 d . . .
H12 H 0.0299 0.3366 0.0474 0.026 Uiso 1 1 calc R . .
C13 C 0.00680(6) 0.35122(16) 0.08538(10) 0.0270(4) Uani 1 1 d . . .
H13 H -0.0100 0.3993 0.0606 0.032 Uiso 1 1 calc R . .
C14 C 0.00730(6) 0.31813(16) 0.12886(10) 0.0275(4) Uani 1 1 d . . .
H14 H -0.0096 0.3422 0.1330 0.033 Uiso 1 1 calc R . .
C15 C 0.03252(5) 0.24989(15) 0.16641(9) 0.0220(4) Uani 1 1 d . . .
H15 H 0.0329 0.2280 0.1963 0.026 Uiso 1 1 calc R . .
C16 C 0.05751(5) 0.21307(14) 0.16051(8) 0.0172(3) Uani 1 1 d . . .
C111 C 0.06048(5) 0.10396(14) 0.05015(8) 0.0173(3) Uani 1 1 d . . .
H111 H 0.0767 0.0702 0.0448 0.021 Uiso 1 1 calc R . .
C112 C 0.04376(5) 0.02710(15) 0.06333(8) 0.0214(4) Uani 1 1 d . . .
H11A H 0.0258 0.0568 0.0651 0.032 Uiso 1 1 calc R . .
H11B H 0.0626 -0.0029 0.0996 0.032 Uiso 1 1 calc R . .
H11C H 0.0321 -0.0220 0.0337 0.032 Uiso 1 1 calc R . .
C113 C 0.03069(5) 0.15275(15) -0.00605(8) 0.0225(4) Uani 1 1 d . . .
H11D H 0.0182 0.1043 -0.0360 0.034 Uiso 1 1 calc R . .
H11E H 0.0414 0.2012 -0.0150 0.034 Uiso 1 1 calc R . .
H11F H 0.0135 0.1839 -0.0030 0.034 Uiso 1 1 calc R . .
C121 C 0.09993(5) 0.28168(14) 0.07917(8) 0.0182(3) Uani 1 1 d . . .
H121 H 0.0767 0.3135 0.0483 0.022 Uiso 1 1 calc R . .
C122 C 0.12463(6) 0.36021(14) 0.12151(9) 0.0225(4) Uani 1 1 d . . .
H12A H 0.1479 0.3320 0.1521 0.034 Uiso 1 1 calc R . .
H12B H 0.1136 0.3888 0.1369 0.034 Uiso 1 1 calc R . .
H12C H 0.1282 0.4100 0.1026 0.034 Uiso 1 1 calc R . .
C123 C 0.11585(5) 0.23874(15) 0.05231(9) 0.0226(4) Uani 1 1 d . . .
H12D H 0.1201 0.2903 0.0352 0.034 Uiso 1 1 calc R . .
H12E H 0.0989 0.1920 0.0233 0.034 Uiso 1 1 calc R . .
H12F H 0.1387 0.2065 0.0813 0.034 Uiso 1 1 calc R . .
P2 P 0.141007(12) -0.03154(3) 0.21900(2) 0.01615(9) Uani 1 1 d . . .
C21 C 0.09717(5) -0.07043(14) 0.19721(8) 0.0174(3) Uani 1 1 d . . .
C22 C 0.08329(5) -0.16368(15) 0.18051(9) 0.0220(4) Uani 1 1 d . . .
H22 H 0.0969 -0.2127 0.1798 0.026 Uiso 1 1 calc R . .
C23 C 0.04952(6) -0.18465(16) 0.16491(9) 0.0258(4) Uani 1 1 d . . .
H23 H 0.0400 -0.2479 0.1532 0.031 Uiso 1 1 calc R . .
C24 C 0.02955(6) -0.11343(16) 0.16643(9) 0.0261(4) Uani 1 1 d . . .
H24 H 0.0067 -0.1284 0.1564 0.031 Uiso 1 1 calc R . .
C25 C 0.04311(5) -0.02043(15) 0.18269(9) 0.0227(4) Uani 1 1 d . . .
H25 H 0.0294 0.0281 0.1836 0.027 Uiso 1 1 calc R . .
C26 C 0.07694(5) 0.00242(14) 0.19785(8) 0.0180(3) Uani 1 1 d . . .
C211 C 0.17214(5) -0.08430(14) 0.29185(8) 0.0194(4) Uani 1 1 d . . .
H211 H 0.1972 -0.0656 0.3081 0.023 Uiso 1 1 calc R . .
C212 C 0.16502(6) -0.04479(15) 0.33123(9) 0.0237(4) Uani 1 1 d . . .
H21A H 0.1403 -0.0604 0.3159 0.036 Uiso 1 1 calc R . .
H21B H 0.1682 0.0252 0.3343 0.036 Uiso 1 1 calc R . .
H21C H 0.1820 -0.0740 0.3685 0.036 Uiso 1 1 calc R . .
C213 C 0.17087(6) -0.19502(15) 0.29254(9) 0.0250(4) Uani 1 1 d . . .
H21D H 0.1878 -0.2181 0.3314 0.038 Uiso 1 1 calc R . .
H21E H 0.1775 -0.2215 0.2703 0.038 Uiso 1 1 calc R . .
H21F H 0.1465 -0.2159 0.2764 0.038 Uiso 1 1 calc R . .
C221 C 0.15105(5) -0.11120(15) 0.18076(9) 0.0216(4) Uani 1 1 d . . .
H221 H 0.1455 -0.1785 0.1848 0.026 Uiso 1 1 calc R . .
C222 C 0.12738(6) -0.09010(17) 0.11765(9) 0.0279(4) Uani 1 1 d . . .
H22A H 0.1320 -0.0244 0.1118 0.042 Uiso 1 1 calc R . .
H22B H 0.1020 -0.0965 0.1011 0.042 Uiso 1 1 calc R . .
H22C H 0.1330 -0.1359 0.0997 0.042 Uiso 1 1 calc R . .
C223 C 0.19121(6) -0.10873(16) 0.20771(10) 0.0280(4) Uani 1 1 d . . .
H22D H 0.1957 -0.1530 0.1876 0.042 Uiso 1 1 calc R . .
H22E H 0.2056 -0.1284 0.2472 0.042 Uiso 1 1 calc R . .
H22F H 0.1979 -0.0433 0.2055 0.042 Uiso 1 1 calc R . .
P3 P 0.164799(12) 0.23828(3) 0.27310(2) 0.01608(9) Uani 1 1 d . . .
C31 C 0.15202(5) 0.20552(13) 0.31678(8) 0.0177(3) Uani 1 1 d . . .
C32 C 0.17321(6) 0.21959(15) 0.37496(8) 0.0222(4) Uani 1 1 d . . .
H32 H 0.1962 0.2493 0.3949 0.027 Uiso 1 1 calc R . .
C33 C 0.16065(6) 0.19007(16) 0.40355(9) 0.0253(4) Uani 1 1 d . . .
H33 H 0.1754 0.1978 0.4432 0.030 Uiso 1 1 calc R . .
C34 C 0.12654(6) 0.14905(16) 0.37424(9) 0.0263(4) Uani 1 1 d . . .
H34 H 0.1178 0.1306 0.3938 0.032 Uiso 1 1 calc R . .
C35 C 0.10527(6) 0.13507(15) 0.31627(9) 0.0229(4) Uani 1 1 d . . .
H35 H 0.0820 0.1071 0.2965 0.027 Uiso 1 1 calc R . .
C36 C 0.11791(5) 0.16205(13) 0.28700(8) 0.0177(3) Uani 1 1 d . . .
C311 C 0.15631(5) 0.37134(14) 0.26472(8) 0.0190(4) Uani 1 1 d . . .
H311 H 0.1631 0.3965 0.2417 0.023 Uiso 1 1 calc R . .
C312 C 0.11645(5) 0.39487(15) 0.23332(9) 0.0221(4) Uani 1 1 d . . .
H31A H 0.1088 0.3692 0.2544 0.033 Uiso 1 1 calc R . .
H31B H 0.1020 0.3657 0.1958 0.033 Uiso 1 1 calc R . .
H31C H 0.1131 0.4648 0.2297 0.033 Uiso 1 1 calc R . .
C313 C 0.17881(6) 0.42565(15) 0.32098(9) 0.0265(4) Uani 1 1 d . . .
H31D H 0.1737 0.4947 0.3140 0.040 Uiso 1 1 calc R . .
H31E H 0.2045 0.4145 0.3404 0.040 Uiso 1 1 calc R . .
H31F H 0.1726 0.4025 0.3444 0.040 Uiso 1 1 calc R . .
C321 C 0.21491(5) 0.23278(14) 0.32079(8) 0.0203(4) Uani 1 1 d . . .
H321 H 0.2239 0.2646 0.3569 0.024 Uiso 1 1 calc R . .
C322 C 0.22844(5) 0.12850(15) 0.33469(9) 0.0242(4) Uani 1 1 d . . .
H32A H 0.2211 0.0959 0.3004 0.036 Uiso 1 1 calc R . .
H32B H 0.2181 0.0949 0.3500 0.036 Uiso 1 1 calc R . .
H32C H 0.2548 0.1281 0.3626 0.036 Uiso 1 1 calc R . .
C323 C 0.23065(6) 0.28853(16) 0.29682(10) 0.0267(4) Uani 1 1 d . . .
H32D H 0.2569 0.2812 0.3221 0.040 Uiso 1 1 calc R . .
H32E H 0.2245 0.3568 0.2935 0.040 Uiso 1 1 calc R . .
H32F H 0.2206 0.2630 0.2596 0.040 Uiso 1 1 calc R . .
B1 B 0.13411(6) 0.62902(16) 0.01737(9) 0.0182(4) Uani 1 1 d . . .
C411 C 0.16849(5) 0.56817(14) 0.03187(8) 0.0181(3) Uani 1 1 d . . .
C412 C 0.18800(5) 0.59217(14) 0.01306(8) 0.0179(3) Uani 1 1 d . . .
H412 H 0.1824 0.6504 -0.0073 0.021 Uiso 1 1 calc R . .
C413 C 0.21536(5) 0.53363(14) 0.02313(8) 0.0178(3) Uani 1 1 d . . .
C414 C 0.23489(5) 0.56482(15) 0.00142(9) 0.0224(4) Uani 1 1 d . . .
F11 F 0.23915(4) 0.66089(10) 0.00403(7) 0.0386(3) Uani 1 1 d . . .
F12 F 0.21713(4) 0.54057(12) -0.05255(6) 0.0381(3) Uani 1 1 d . . .
F13 F 0.26784(3) 0.52660(10) 0.03025(6) 0.0287(3) Uani 1 1 d . . .
C415 C 0.22422(5) 0.44690(14) 0.05182(8) 0.0190(4) Uani 1 1 d . . .
H415 H 0.2427 0.4068 0.0583 0.023 Uiso 1 1 calc R . .
C416 C 0.20515(5) 0.42078(14) 0.07072(8) 0.0189(4) Uani 1 1 d . . .
C417 C 0.21297(5) 0.32740(15) 0.10139(9) 0.0232(4) Uani 1 1 d . . .
F14 F 0.19161(4) 0.25541(9) 0.06675(6) 0.0352(3) Uani 1 1 d . . .
F15 F 0.24688(3) 0.29738(10) 0.12834(6) 0.0348(3) Uani 1 1 d . . .
F16 F 0.20772(4) 0.33341(10) 0.13990(6) 0.0382(3) Uani 1 1 d . . .
C418 C 0.17797(5) 0.47938(14) 0.06068(8) 0.0188(4) Uani 1 1 d . . .
H418 H 0.1652 0.4590 0.0737 0.023 Uiso 1 1 calc R . .
C421 C 0.09954(5) 0.58209(14) -0.04226(8) 0.0180(3) Uani 1 1 d . . .
C422 C 0.09110(5) 0.61425(14) -0.09311(8) 0.0198(4) Uani 1 1 d . . .
H422 H 0.1041 0.6671 -0.0922 0.024 Uiso 1 1 calc R . .
C423 C 0.06447(5) 0.57153(15) -0.14455(8) 0.0213(4) Uani 1 1 d . . .
C424 C 0.05713(6) 0.61218(18) -0.19633(9) 0.0305(5) Uani 1 1 d . . .
F21 F 0.08751(4) 0.62937(11) -0.18921(6) 0.0378(3) Uani 1 1 d . . .
F22 F 0.03993(4) 0.69736(13) -0.21110(7) 0.0482(4) Uani 1 1 d . . .
F23 F 0.03682(5) 0.55448(14) -0.24121(6) 0.0552(5) Uani 1 1 d . . .
C425 C 0.04445(5) 0.49464(15) -0.14796(9) 0.0236(4) Uani 1 1 d . . .
H425 H 0.0261 0.4657 -0.1831 0.028 Uiso 1 1 calc R . .
C426 C 0.05220(5) 0.46158(15) -0.09839(9) 0.0232(4) Uani 1 1 d . . .
C427 C 0.03125(6) 0.37890(18) -0.10051(10) 0.0361(6) Uani 1 1 d . . .
F24 F -0.00030(5) 0.36726(18) -0.15094(8) 0.0949(10) Uani 1 1 d . . .
F25 F 0.04892(5) 0.29564(11) -0.08595(9) 0.0560(5) Uani 1 1 d . . .
F26 F 0.02400(5) 0.38903(12) -0.06449(8) 0.0520(4) Uani 1 1 d . . .
C428 C 0.07929(5) 0.50392(14) -0.04667(9) 0.0209(4) Uani 1 1 d . . .
H428 H 0.0841 0.4790 -0.0135 0.025 Uiso 1 1 calc R . .
C431 C 0.13229(5) 0.61952(14) 0.06929(8) 0.0193(4) Uani 1 1 d . . .
C432 C 0.10010(5) 0.62062(14) 0.06197(9) 0.0212(4) Uani 1 1 d . . .
H432 H 0.0779 0.6265 0.0250 0.025 Uiso 1 1 calc R . .
C433 C 0.09955(5) 0.61339(14) 0.10709(9) 0.0215(4) Uani 1 1 d . . .
C434 C 0.06335(6) 0.60920(16) 0.09391(10) 0.0263(4) Uani 1 1 d . . .
F31 F 0.04287(4) 0.53709(11) 0.05798(8) 0.0449(4) Uani 1 1 d . . .
F32 F 0.04400(3) 0.68965(10) 0.06855(6) 0.0320(3) Uani 1 1 d . . .
F33 F 0.06567(4) 0.59677(11) 0.13974(6) 0.0370(3) Uani 1 1 d . . .
C435 C 0.13120(6) 0.60650(14) 0.16210(9) 0.0219(4) Uani 1 1 d . . .
H435 H 0.1307 0.6009 0.1928 0.026 Uiso 1 1 calc R . .
C436 C 0.16361(5) 0.60810(14) 0.17073(8) 0.0197(4) Uani 1 1 d . . .
C437 C 0.19903(6) 0.59623(15) 0.22837(9) 0.0250(4) Uani 1 1 d . . .
F34 F 0.19600(4) 0.59356(13) 0.26914(6) 0.0422(4) Uani 1 1 d . . .
F35 F 0.22199(4) 0.66745(12) 0.24166(6) 0.0446(4) Uani 1 1 d . . .
F36 F 0.21543(4) 0.51441(12) 0.23296(6) 0.0486(4) Uani 1 1 d . . .
C438 C 0.16405(5) 0.61504(14) 0.12549(8) 0.0195(4) Uani 1 1 d . . .
H438 H 0.1866 0.6168 0.1328 0.023 Uiso 1 1 calc R . .
C441 C 0.13527(5) 0.74585(14) 0.01028(8) 0.0183(3) Uani 1 1 d . . .
C442 C 0.10284(5) 0.79834(15) -0.02104(8) 0.0207(4) Uani 1 1 d . . .
H442 H 0.0807 0.7643 -0.0404 0.025 Uiso 1 1 calc R . .
C443 C 0.10201(5) 0.89819(15) -0.02469(8) 0.0214(4) Uani 1 1 d . . .
C444 C 0.06603(6) 0.94756(18) -0.05911(11) 0.0355(5) Uani 1 1 d . . .
F41 F 0.04487(5) 0.91807(16) -0.11214(8) 0.0810(8) Uani 1 1 d . . .
F42 F 0.04797(5) 0.92887(13) -0.03945(10) 0.0643(6) Uani 1 1 d . . .
F43 F 0.06825(4) 1.04324(10) -0.05943(7) 0.0431(4) Uani 1 1 d . . .
C445 C 0.13369(5) 0.95124(15) 0.00246(9) 0.0223(4) Uani 1 1 d . . .
H445 H 0.1332 1.0194 -0.0005 0.027 Uiso 1 1 calc R . .
C446 C 0.16608(5) 0.90127(15) 0.03396(8) 0.0207(4) Uani 1 1 d . . .
C447 C 0.20070(6) 0.95618(17) 0.06554(10) 0.0296(5) Uani 1 1 d . . .
F44 F 0.19716(4) 1.04080(12) 0.04190(8) 0.0567(5) Uani 1 1 d . . .
F45 F 0.21436(5) 0.97477(14) 0.11876(7) 0.0556(5) Uani 1 1 d . . .
F46 F 0.22646(4) 0.90834(12) 0.06944(8) 0.0478(4) Uani 1 1 d . . .
C448 C 0.16683(5) 0.80107(14) 0.03805(8) 0.0197(4) Uani 1 1 d . . .
H448 H 0.1895 0.7692 0.0604 0.024 Uiso 1 1 calc R . .
C11B C 0.09944(14) 0.2396(4) -0.17713(19) 0.0912(15) Uani 1 1 d . A 3
H11G H 0.0888 0.1929 -0.2062 0.109 Uiso 1 1 calc R A 3
C12B C 0.10906(14) 0.2156(4) -0.1265(2) 0.0932(15) Uani 1 1 d . A 3
H12G H 0.1055 0.1514 -0.1202 0.112 Uiso 1 1 calc R A 3
C13B C 0.12370(11) 0.2810(5) -0.08437(17) 0.0890(16) Uani 1 1 d . A 3
H13B H 0.1291 0.2637 -0.0496 0.107 Uiso 1 1 calc R A 3
C14B C 0.13053(10) 0.3715(4) -0.0923(2) 0.0878(17) Uani 1 1 d . A 3
H14B H 0.1418 0.4170 -0.0625 0.105 Uiso 1 1 calc R A 3
C15B C 0.12102(12) 0.3973(3) -0.1442(3) 0.0872(15) Uani 1 1 d . A 3
H15B H 0.1256 0.4605 -0.1502 0.105 Uiso 1 1 calc R A 3
C16B C 0.10490(14) 0.3303(4) -0.1866(2) 0.0899(15) Uani 1 1 d . A 3
H16B H 0.0976 0.3476 -0.2226 0.108 Uiso 1 1 calc R A 3
C21B C 0.21592(7) -0.26969(19) 0.45065(11) 0.0355(5) Uani 1 1 d . . .
H21G H 0.1925 -0.2833 0.4169 0.043 Uiso 1 1 calc R . .
C22B C 0.24572(7) -0.31381(18) 0.46108(11) 0.0356(5) Uani 1 1 d . . .
H22G H 0.2428 -0.3573 0.4344 0.043 Uiso 1 1 calc R . .
C23B C 0.27986(7) -0.29422(19) 0.51067(12) 0.0369(5) Uani 1 1 d . . .
H23B H 0.3003 -0.3246 0.5181 0.044 Uiso 1 1 calc R . .
C31B C -0.0222(4) -0.1157(6) 0.2174(6) 0.089(5) Uani 0.344(3) 1 d PGU B -1
H31G H -0.0326 -0.1772 0.2022 0.107 Uiso 0.344(3) 1 calc PR B -1
C32B C -0.0416(3) -0.0328(9) 0.1888(5) 0.217(13) Uani 0.344(3) 1 d PGU B -1
H32G H -0.0653 -0.0376 0.1541 0.260 Uiso 0.344(3) 1 calc PR B -1
C33B C -0.0263(2) 0.0570(7) 0.2111(5) 0.218(13) Uani 0.344(3) 1 d PGU B -1
H33B H -0.0396 0.1137 0.1916 0.261 Uiso 0.344(3) 1 calc PR B -1
C34B C 0.0083(2) 0.0641(5) 0.2619(4) 0.075(4) Uani 0.344(3) 1 d PGU B -1
H34B H 0.0187 0.1255 0.2771 0.090 Uiso 0.344(3) 1 calc PR B -1
C35B C 0.0277(2) -0.0188(6) 0.2904(4) 0.100(4) Uani 0.344(3) 1 d PGU B -1
H35B H 0.0514 -0.0140 0.3251 0.120 Uiso 0.344(3) 1 calc PR B -1
C36B C 0.0125(3) -0.1087(5) 0.2681(6) 0.079(4) Uani 0.344(3) 1 d PGU B -1
H36B H 0.0258 -0.1654 0.2876 0.095 Uiso 0.344(3) 1 calc PR B -1
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'
N N 0.0061 0.0033 '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'
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
N1 Ni1 Si1 178.63(5) .
N1 Ni1 P1 95.84(5) .
Si1 Ni1 P1 83.11(2) .
N1 Ni1 P3 98.53(5) .
Si1 Ni1 P3 82.757(19) .
P1 Ni1 P3 118.03(2) .
N1 Ni1 P2 97.18(5) .
Si1 Ni1 P2 82.613(19) .
P1 Ni1 P2 120.044(19) .
P3 Ni1 P2 117.31(2) .
N2 N1 Ni1 179.8(2) .
C16 Si1 C26 109.37(8) .
C16 Si1 C36 112.29(8) .
C26 Si1 C36 109.76(8) .
C16 Si1 Ni1 108.96(6) .
C26 Si1 Ni1 108.30(6) .
C36 Si1 Ni1 108.07(6) .
C11 P1 C121 105.23(9) .
C11 P1 C111 102.60(8) .
C121 P1 C111 101.27(8) .
C11 P1 Ni1 108.85(6) .
C121 P1 Ni1 116.35(6) .
C111 P1 Ni1 120.76(6) .
C12 C11 C16 120.05(17) .
C12 C11 P1 125.26(15) .
C16 C11 P1 114.68(14) .
C13 C12 C11 119.69(19) .
C14 C13 C12 120.61(19) .
C13 C14 C15 120.17(19) .
C14 C15 C16 120.55(19) .
C15 C16 C11 118.90(17) .
C15 C16 Si1 124.48(15) .
C11 C16 Si1 116.51(13) .
C112 C111 C113 109.36(15) .
C112 C111 P1 111.01(13) .
C113 C111 P1 114.59(14) .
C122 C121 C123 110.52(15) .
C122 C121 P1 112.13(13) .
C123 C121 P1 112.89(14) .
C21 P2 C221 105.95(9) .
C21 P2 C211 101.06(8) .
C221 P2 C211 100.56(9) .
C21 P2 Ni1 107.41(6) .
C221 P2 Ni1 115.16(7) .
C211 P2 Ni1 124.65(6) .
C22 C21 C26 120.10(17) .
C22 C21 P2 125.29(15) .
C26 C21 P2 114.62(14) .
C23 C22 C21 120.01(19) .
C22 C23 C24 120.34(19) .
C25 C24 C23 119.94(19) .
C24 C25 C26 120.54(19) .
C25 C26 C21 119.06(18) .
C25 C26 Si1 123.78(15) .
C21 C26 Si1 116.82(13) .
C212 C211 C213 108.49(16) .
C212 C211 P2 112.64(13) .
C213 C211 P2 113.35(14) .
C222 C221 C223 111.14(17) .
C222 C221 P2 113.18(14) .
C223 C221 P2 111.66(15) .
C31 P3 C321 105.48(9) .
C31 P3 C311 101.72(9) .
C321 P3 C311 102.02(9) .
C31 P3 Ni1 107.65(6) .
C321 P3 Ni1 114.52(7) .
C311 P3 Ni1 123.54(6) .
C32 C31 C36 120.30(17) .
C32 C31 P3 125.47(15) .
C36 C31 P3 114.23(14) .
C33 C32 C31 119.94(19) .
C32 C33 C34 120.20(19) .
C35 C34 C33 120.11(19) .
C34 C35 C36 120.43(19) .
C35 C36 C31 118.98(18) .
C35 C36 Si1 123.92(15) .
C31 C36 Si1 116.52(14) .
C312 C311 C313 108.64(16) .
C312 C311 P3 111.86(13) .
C313 C311 P3 113.09(14) .
C322 C321 C323 111.22(17) .
C322 C321 P3 111.44(13) .
C323 C321 P3 111.92(14) .
C411 B1 C431 110.06(16) .
C411 B1 C421 103.57(15) .
C431 B1 C421 114.45(15) .
C411 B1 C441 115.85(15) .
C431 B1 C441 103.43(15) .
C421 B1 C441 109.87(16) .
C412 C411 C418 115.14(17) .
C412 C411 B1 124.83(17) .
C418 C411 B1 119.73(16) .
C413 C412 C411 122.35(18) .
C415 C413 C412 121.25(17) .
C415 C413 C414 119.90(17) .
C412 C413 C414 118.84(17) .
F13 C414 F12 106.73(16) .
F13 C414 F11 106.50(16) .
F12 C414 F11 106.18(17) .
F13 C414 C413 112.93(16) .
F12 C414 C413 112.17(17) .
F11 C414 C413 111.87(17) .
C413 C415 C416 117.75(17) .
C418 C416 C415 120.80(18) .
C418 C416 C417 118.58(17) .
C415 C416 C417 120.61(17) .
F15 C417 F14 106.22(17) .
F15 C417 F16 107.04(18) .
F14 C417 F16 105.60(16) .
F15 C417 C416 112.70(16) .
F14 C417 C416 112.53(18) .
F16 C417 C416 112.24(17) .
C416 C418 C411 122.71(17) .
C428 C421 C422 115.71(18) .
C428 C421 B1 124.59(17) .
C422 C421 B1 119.37(16) .
C423 C422 C421 122.45(18) .
C422 C423 C425 120.80(19) .
C422 C423 C424 118.33(18) .
C425 C423 C424 120.85(19) .
F23 C424 F21 106.82(19) .
F23 C424 F22 106.6(2) .
F21 C424 F22 105.39(19) .
F23 C424 C423 113.17(19) .
F21 C424 C423 112.17(19) .
F22 C424 C423 112.18(19) .
C426 C425 C423 117.91(19) .
C425 C426 C428 121.13(18) .
C425 C426 C427 119.30(19) .
C428 C426 C427 119.57(19) .
F24 C427 F25 107.5(2) .
F24 C427 F26 106.0(2) .
F25 C427 F26 104.40(19) .
F24 C427 C426 112.68(19) .
F25 C427 C426 112.9(2) .
F26 C427 C426 112.7(2) .
C426 C428 C421 121.99(18) .
C432 C431 C438 115.45(18) .
C432 C431 B1 123.69(17) .
C438 C431 B1 120.77(16) .
C433 C432 C431 122.20(19) .
C435 C433 C432 121.30(18) .
C435 C433 C434 121.12(18) .
C432 C433 C434 117.53(19) .
F33 C434 F32 106.68(16) .
F33 C434 F31 107.24(18) .
F32 C434 F31 105.32(19) .
F33 C434 C433 112.97(19) .
F32 C434 C433 112.33(17) .
F31 C434 C433 111.83(17) .
C433 C435 C436 117.70(18) .
C435 C436 C438 120.81(19) .
C435 C436 C437 121.39(18) .
C438 C436 C437 117.69(17) .
F34 C437 F35 106.32(18) .
F34 C437 F36 105.88(18) .
F35 C437 F36 106.62(19) .
F34 C437 C436 113.31(18) .
F35 C437 C436 112.40(17) .
F36 C437 C436 111.82(18) .
C436 C438 C431 122.47(18) .
C448 C441 C442 115.53(18) .
C448 C441 B1 124.89(17) .
C442 C441 B1 119.24(16) .
C443 C442 C441 122.37(18) .
C442 C443 C445 120.99(18) .
C442 C443 C444 118.33(19) .
C445 C443 C444 120.68(19) .
F41 C444 F43 107.6(2) .
F41 C444 F42 105.8(2) .
F43 C444 F42 105.74(19) .
F41 C444 C443 112.08(19) .
F43 C444 C443 113.6(2) .
F42 C444 C443 111.6(2) .
C446 C445 C443 117.81(18) .
C445 C446 C448 121.05(18) .
C445 C446 C447 119.27(19) .
C448 C446 C447 119.65(18) .
F46 C447 F44 106.71(19) .
F46 C447 F45 105.3(2) .
F44 C447 F45 106.5(2) .
F46 C447 C446 112.57(19) .
F44 C447 C446 112.69(19) .
F45 C447 C446 112.53(18) .
C446 C448 C441 122.23(18) .
C12B C11B C16B 120.0(5) .
C11B C12B C13B 121.5(6) .
C14B C13B C12B 119.4(5) .
C13B C14B C15B 119.8(4) .
C16B C15B C14B 119.2(5) .
C11B C16B C15B 120.0(5) .
C23B C21B C22B 120.3(2) 7_546
C21B C22B C23B 119.7(2) .
C21B C23B C22B 120.0(2) 7_546
C32B C31B C36B 120.0 .
C33B C32B C31B 120.0 .
C34B C33B C32B 120.0 .
C33B C34B C35B 120.0 .
C36B C35B C34B 120.0 .
C35B C36B C31B 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.9049(16) .
Ni1 Si1 2.2452(5) .
Ni1 P1 2.3064(5) .
Ni1 P3 2.3099(5) .
Ni1 P2 2.3340(6) .
N1 N2 1.087(2) .
Si1 C16 1.8786(19) .
Si1 C26 1.880(2) .
Si1 C36 1.883(2) .
P1 C11 1.8314(19) .
P1 C121 1.8665(19) .
P1 C111 1.8671(19) .
C11 C12 1.405(3) .
C11 C16 1.411(3) .
C12 C13 1.390(3) .
C13 C14 1.387(3) .
C14 C15 1.390(3) .
C15 C16 1.404(2) .
C111 C112 1.527(3) .
C111 C113 1.538(3) .
C121 C122 1.530(3) .
C121 C123 1.539(3) .
P2 C21 1.8301(18) .
P2 C221 1.871(2) .
P2 C211 1.883(2) .
C21 C22 1.398(3) .
C21 C26 1.405(3) .
C22 C23 1.391(3) .
C23 C24 1.392(3) .
C24 C25 1.390(3) .
C25 C26 1.405(3) .
C211 C212 1.535(3) .
C211 C213 1.541(3) .
C221 C222 1.530(3) .
C221 C223 1.537(3) .
P3 C31 1.8304(19) .
P3 C321 1.8627(19) .
P3 C311 1.876(2) .
C31 C32 1.400(3) .
C31 C36 1.407(3) .
C32 C33 1.389(3) .
C33 C34 1.394(3) .
C34 C35 1.394(3) .
C35 C36 1.401(3) .
C311 C312 1.533(3) .
C311 C313 1.535(3) .
C321 C322 1.534(3) .
C321 C323 1.541(3) .
B1 C411 1.637(3) .
B1 C431 1.640(3) .
B1 C421 1.642(3) .
B1 C441 1.644(3) .
C411 C412 1.400(3) .
C411 C418 1.415(3) .
C412 C413 1.396(3) .
C413 C415 1.390(3) .
C413 C414 1.501(3) .
C414 F13 1.338(2) .
C414 F12 1.339(3) .
C414 F11 1.346(2) .
C415 C416 1.391(3) .
C416 C418 1.390(3) .
C416 C417 1.503(3) .
C417 F15 1.339(2) .
C417 F14 1.344(2) .
C417 F16 1.345(2) .
C421 C428 1.401(3) .
C421 C422 1.407(3) .
C422 C423 1.389(3) .
C423 C425 1.391(3) .
C423 C424 1.495(3) .
C424 F23 1.339(3) .
C424 F21 1.341(3) .
C424 F22 1.347(3) .
C425 C426 1.388(3) .
C426 C428 1.396(3) .
C426 C427 1.495(3) .
C427 F24 1.325(3) .
C427 F25 1.333(3) .
C427 F26 1.346(3) .
C431 C432 1.402(3) .
C431 C438 1.408(3) .
C432 C433 1.393(3) .
C433 C435 1.389(3) .
C433 C434 1.504(3) .
C434 F33 1.339(3) .
C434 F32 1.344(3) .
C434 F31 1.348(3) .
C435 C436 1.392(3) .
C436 C438 1.393(3) .
C436 C437 1.500(3) .
C437 F34 1.335(2) .
C437 F35 1.336(3) .
C437 F36 1.336(3) .
C441 C448 1.404(3) .
C441 C442 1.408(3) .
C442 C443 1.391(3) .
C443 C445 1.393(3) .
C443 C444 1.502(3) .
C444 F41 1.325(3) .
C444 F43 1.335(3) .
C444 F42 1.343(3) .
C445 C446 1.389(3) .
C446 C448 1.397(3) .
C446 C447 1.496(3) .
C447 F46 1.332(3) .
C447 F44 1.333(3) .
C447 F45 1.341(3) .
C11B C12B 1.346(7) .
C11B C16B 1.354(7) .
C12B C13B 1.357(7) .
C13B C14B 1.357(7) .
C14B C15B 1.391(7) .
C15B C16B 1.373(7) .
C21B C23B 1.385(4) 7_546
C21B C22B 1.386(4) .
C22B C23B 1.388(4) .
C23B C21B 1.385(4) 7_546
C31B C32B 1.3900 .
C31B C36B 1.3900 .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C34B C35B 1.3900 .
C35B C36B 1.3900 .
