#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:33:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178570 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/79/4067980.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_4067980
loop_
_publ_author_name
'Mart\?ínez-Prieto, Luis Miguel'
'Melero, Cristóbal'
'del R\?ío, Diego'
'Palma, Pilar'
'Cámpora, Juan'
'Álvarez, Eleuterio'
_publ_section_title
;
 Synthesis and Reactivity of Nickel and Palladium Fluoride Complexes with
 PCP Pincer Ligands. NMR-Based Assessment of Electron-Donating Properties
 of Fluoride and Other Monoanionic Ligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1425
_journal_paper_doi               10.1021/om2009793
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C20 H35 F Ni P2'
_chemical_formula_sum            'C20 H35 F Ni P2'
_chemical_formula_weight         415.13
_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                 113.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   18.316(1)
_cell_length_b                   19.001(2)
_cell_length_c                   19.963(2)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.41
_cell_volume                     6350.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
 Bruker-AXS APEX CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41108
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2001). APEX2, Bruker (2007)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                9307
_reflns_number_total             15961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2009793_si_001.cif
_cod_data_source_block           '[(iPrPCP)Ni-F]'
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067980
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
Ni1 Ni 0.13105(3) 0.26300(3) 0.06569(3) 0.01685(13) Uani 1 1 d .
P1 P 0.18267(7) 0.36142(6) 0.11745(6) 0.0181(2) Uani 1 1 d .
P2 P 0.06443(7) 0.17360(6) 0.00439(6) 0.0178(2) Uani 1 1 d .
F1 F 0.22571(15) 0.21367(13) 0.10728(14) 0.0308(7) Uani 1 1 d .
C1 C 0.0329(2) 0.3125(2) 0.0256(2) 0.0173(9) Uani 1 1 d .
C2 C 0.0242(3) 0.3809(2) 0.0499(2) 0.0200(10) Uani 1 1 d .
C3 C -0.0475(3) 0.4168(2) 0.0207(2) 0.0223(10) Uani 1 1 d .
H3 H -0.0509 0.4632 0.0370 0.027 Uiso 1 1 calc R
C4 C -0.1139(3) 0.3857(2) -0.0317(2) 0.0238(10) Uani 1 1 d .
H4 H -0.1633 0.4102 -0.0509 0.029 Uiso 1 1 calc R
C5 C -0.1085(3) 0.3192(2) -0.0562(2) 0.0226(10) Uani 1 1 d .
H5 H -0.1548 0.2977 -0.0918 0.027 Uiso 1 1 calc R
C6 C -0.0366(3) 0.2828(2) -0.0297(2) 0.0167(9) Uani 1 1 d .
C7 C -0.0302(3) 0.2113(2) -0.0594(2) 0.0219(10) Uani 1 1 d .
H7A H -0.0307 0.2155 -0.1090 0.026 Uiso 1 1 calc R
H7B H -0.0755 0.1811 -0.0624 0.026 Uiso 1 1 calc R
C8 C 0.0955(3) 0.4133(2) 0.1111(2) 0.0214(10) Uani 1 1 d .
H8A H 0.0889 0.4113 0.1579 0.026 Uiso 1 1 calc R
H8B H 0.1019 0.4631 0.0999 0.026 Uiso 1 1 calc R
C9 C 0.2521(3) 0.3560(2) 0.2141(2) 0.0220(10) Uani 1 1 d .
H9 H 0.3030 0.3356 0.2155 0.026 Uiso 1 1 calc R
C10 C 0.2194(3) 0.3044(2) 0.2540(2) 0.0275(11) Uani 1 1 d .
H10A H 0.2551 0.3033 0.3062 0.041 Uiso 1 1 calc R
H10B H 0.2162 0.2572 0.2331 0.041 Uiso 1 1 calc R
H10C H 0.1661 0.3195 0.2483 0.041 Uiso 1 1 calc R
C11 C 0.2727(3) 0.4278(3) 0.2530(3) 0.0393(14) Uani 1 1 d .
H11A H 0.2243 0.4490 0.2536 0.059 Uiso 1 1 calc R
H11B H 0.2950 0.4588 0.2267 0.059 Uiso 1 1 calc R
H11C H 0.3121 0.4212 0.3034 0.059 Uiso 1 1 calc R
C12 C 0.2326(3) 0.4149(2) 0.0719(2) 0.0228(10) Uani 1 1 d .
H12 H 0.2424 0.4630 0.0943 0.027 Uiso 1 1 calc R
C13 C 0.1789(3) 0.4219(2) -0.0098(2) 0.0290(11) Uani 1 1 d .
H13A H 0.2036 0.4543 -0.0328 0.043 Uiso 1 1 calc R
H13B H 0.1266 0.4402 -0.0158 0.043 Uiso 1 1 calc R
H13C H 0.1722 0.3756 -0.0333 0.043 Uiso 1 1 calc R
C14 C 0.3123(3) 0.3831(3) 0.0814(3) 0.0332(12) Uani 1 1 d .
H14A H 0.3050 0.3331 0.0680 0.050 Uiso 1 1 calc R
H14B H 0.3503 0.3878 0.1326 0.050 Uiso 1 1 calc R
H14C H 0.3330 0.4077 0.0496 0.050 Uiso 1 1 calc R
C15 C 0.0369(3) 0.1061(2) 0.0563(2) 0.0223(10) Uani 1 1 d .
H15 H -0.0021 0.0728 0.0208 0.027 Uiso 1 1 calc R
C16 C -0.0030(3) 0.1417(2) 0.1016(2) 0.0268(11) Uani 1 1 d .
H16A H -0.0227 0.1056 0.1252 0.040 Uiso 1 1 calc R
H16B H -0.0478 0.1706 0.0694 0.040 Uiso 1 1 calc R
H16C H 0.0360 0.1715 0.1391 0.040 Uiso 1 1 calc R
C17 C 0.1114(3) 0.0645(2) 0.1052(3) 0.0315(12) Uani 1 1 d .
H17A H 0.1517 0.0971 0.1376 0.047 Uiso 1 1 calc R
H17B H 0.1331 0.0394 0.0744 0.047 Uiso 1 1 calc R
H17C H 0.0969 0.0306 0.1347 0.047 Uiso 1 1 calc R
C18 C 0.1104(3) 0.1260(2) -0.0494(2) 0.0238(10) Uani 1 1 d .
H18 H 0.1559 0.0981 -0.0138 0.029 Uiso 1 1 calc R
C19 C 0.1456(3) 0.1778(2) -0.0859(3) 0.0300(11) Uani 1 1 d .
H19A H 0.1724 0.1520 -0.1121 0.045 Uiso 1 1 calc R
H19B H 0.1845 0.2080 -0.0486 0.045 Uiso 1 1 calc R
H19C H 0.1029 0.2069 -0.1207 0.045 Uiso 1 1 calc R
C20 C 0.0529(3) 0.0733(3) -0.1037(3) 0.0379(13) Uani 1 1 d .
H20A H 0.0055 0.0982 -0.1376 0.057 Uiso 1 1 calc R
H20B H 0.0370 0.0377 -0.0767 0.057 Uiso 1 1 calc R
H20C H 0.0797 0.0503 -0.1315 0.057 Uiso 1 1 calc R
Ni2 Ni 0.52457(3) 0.25002(3) 0.85127(3) 0.01637(13) Uani 1 1 d .
P3 P 0.47539(7) 0.14882(6) 0.80647(6) 0.0168(2) Uani 1 1 d .
P4 P 0.58928(7) 0.34111(6) 0.91063(6) 0.0180(2) Uani 1 1 d .
F2 F 0.42980(14) 0.29901(13) 0.80335(13) 0.0269(6) Uani 1 1 d .
C21 C 0.6230(3) 0.2005(2) 0.8978(2) 0.0182(9) Uani 1 1 d .
C22 C 0.6336(3) 0.1317(2) 0.8764(2) 0.0200(10) Uani 1 1 d .
C23 C 0.7062(3) 0.0965(2) 0.9090(2) 0.0214(10) Uani 1 1 d .
H23 H 0.7117 0.0503 0.8935 0.026 Uiso 1 1 calc R
C24 C 0.7703(3) 0.1287(2) 0.9638(2) 0.0240(10) Uani 1 1 d .
H24 H 0.8199 0.1047 0.9858 0.029 Uiso 1 1 calc R
C25 C 0.7621(3) 0.1960(2) 0.9867(2) 0.0235(10) Uani 1 1 d .
H25 H 0.8063 0.2182 1.0242 0.028 Uiso 1 1 calc R
C26 C 0.6893(3) 0.2312(2) 0.9547(2) 0.0207(10) Uani 1 1 d .
C27 C 0.6805(3) 0.3042(2) 0.9809(2) 0.0223(10) Uani 1 1 d .
H27A H 0.7272 0.3337 0.9866 0.027 Uiso 1 1 calc R
H27B H 0.6760 0.3017 1.0286 0.027 Uiso 1 1 calc R
C28 C 0.5623(3) 0.0968(2) 0.8148(2) 0.0233(10) Uani 1 1 d .
H28A H 0.5563 0.0474 0.8274 0.028 Uiso 1 1 calc R
H28B H 0.5696 0.0975 0.7683 0.028 Uiso 1 1 calc R
C29 C 0.4274(3) 0.1000(2) 0.8576(2) 0.0188(9) Uani 1 1 d .
H29 H 0.4081 0.0536 0.8330 0.023 Uiso 1 1 calc R
C30 C 0.4876(3) 0.0869(2) 0.9360(2) 0.0247(10) Uani 1 1 d .
H30A H 0.5081 0.1320 0.9600 0.037 Uiso 1 1 calc R
H30B H 0.5319 0.0584 0.9353 0.037 Uiso 1 1 calc R
H30C H 0.4613 0.0618 0.9631 0.037 Uiso 1 1 calc R
C31 C 0.3565(3) 0.1415(3) 0.8578(2) 0.0279(11) Uani 1 1 d .
H31A H 0.3339 0.1172 0.8884 0.042 Uiso 1 1 calc R
H31B H 0.3157 0.1454 0.8076 0.042 Uiso 1 1 calc R
H31C H 0.3741 0.1887 0.8776 0.042 Uiso 1 1 calc R
C32 C 0.4051(3) 0.1474(2) 0.7094(2) 0.0204(10) Uani 1 1 d .
H32 H 0.3522 0.1640 0.7067 0.024 Uiso 1 1 calc R
C33 C 0.3929(3) 0.0743(2) 0.6755(2) 0.0319(12) Uani 1 1 d .
H33A H 0.3478 0.0752 0.6274 0.048 Uiso 1 1 calc R
H33B H 0.3817 0.0409 0.7075 0.048 Uiso 1 1 calc R
H33C H 0.4414 0.0598 0.6697 0.048 Uiso 1 1 calc R
C34 C 0.4327(3) 0.1999(2) 0.6667(2) 0.0251(11) Uani 1 1 d .
H34A H 0.4871 0.1881 0.6728 0.038 Uiso 1 1 calc R
H34B H 0.4319 0.2475 0.6852 0.038 Uiso 1 1 calc R
H34C H 0.3968 0.1977 0.6146 0.038 Uiso 1 1 calc R
C35 C 0.6233(3) 0.4051(2) 0.8599(2) 0.0222(10) Uani 1 1 d .
H35 H 0.6618 0.4385 0.8957 0.027 Uiso 1 1 calc R
C36 C 0.5528(3) 0.4468(2) 0.8060(3) 0.0308(12) Uani 1 1 d .
H36A H 0.5708 0.4761 0.7752 0.046 Uiso 1 1 calc R
H36B H 0.5308 0.4769 0.8331 0.046 Uiso 1 1 calc R
H36C H 0.5115 0.4141 0.7750 0.046 Uiso 1 1 calc R
C37 C 0.6660(3) 0.3657(2) 0.8196(3) 0.0282(11) Uani 1 1 d .
H37A H 0.6286 0.3330 0.7843 0.042 Uiso 1 1 calc R
H37B H 0.7111 0.3393 0.8550 0.042 Uiso 1 1 calc R
H37C H 0.6855 0.3995 0.7936 0.042 Uiso 1 1 calc R
C38 C 0.5401(3) 0.3935(2) 0.9570(2) 0.0248(10) Uani 1 1 d .
H38 H 0.4954 0.4195 0.9182 0.030 Uiso 1 1 calc R
C39 C 0.5020(3) 0.3445(2) 0.9959(3) 0.0303(11) Uani 1 1 d .
H39A H 0.5441 0.3183 1.0348 0.045 Uiso 1 1 calc R
H39B H 0.4657 0.3114 0.9602 0.045 Uiso 1 1 calc R
H39C H 0.4721 0.3728 1.0172 0.045 Uiso 1 1 calc R
C40 C 0.5946(3) 0.4488(2) 1.0096(3) 0.0297(11) Uani 1 1 d .
H40A H 0.5651 0.4740 1.0335 0.045 Uiso 1 1 calc R
H40B H 0.6126 0.4822 0.9821 0.045 Uiso 1 1 calc R
H40C H 0.6411 0.4254 1.0468 0.045 Uiso 1 1 calc R
Ni3 Ni 0.08061(3) 0.35815(3) 0.70361(3) 0.01584(12) Uani 1 1 d .
P5 P -0.03874(7) 0.33670(6) 0.69396(6) 0.0169(2) Uani 1 1 d .
P6 P 0.20419(7) 0.36069(6) 0.71847(6) 0.0180(2) Uani 1 1 d .
F3 F 0.06646(15) 0.45457(12) 0.70302(14) 0.0287(6) Uani 1 1 d .
C41 C 0.0918(2) 0.2591(2) 0.7028(2) 0.0170(9) Uani 1 1 d .
C42 C 0.0355(3) 0.2130(2) 0.7118(2) 0.0203(10) Uani 1 1 d .
C43 C 0.0437(3) 0.1405(2) 0.7102(2) 0.0228(10) Uani 1 1 d .
H43 H 0.0056 0.1107 0.7170 0.027 Uiso 1 1 calc R
C44 C 0.1076(3) 0.1110(2) 0.6987(2) 0.0280(11) Uani 1 1 d .
H44 H 0.1126 0.0614 0.6969 0.034 Uiso 1 1 calc R
C45 C 0.1633(3) 0.1546(2) 0.6900(2) 0.0253(11) Uani 1 1 d .
H45 H 0.2070 0.1347 0.6826 0.030 Uiso 1 1 calc R
C46 C 0.1564(3) 0.2272(2) 0.6920(2) 0.0199(10) Uani 1 1 d .
C47 C 0.2193(3) 0.2751(2) 0.6848(2) 0.0242(10) Uani 1 1 d .
H47A H 0.2121 0.2784 0.6330 0.029 Uiso 1 1 calc R
H47B H 0.2736 0.2571 0.7144 0.029 Uiso 1 1 calc R
C48 C -0.0328(3) 0.2451(2) 0.7244(2) 0.0220(10) Uani 1 1 d .
H48A H -0.0228 0.2429 0.7770 0.026 Uiso 1 1 calc R
H48B H -0.0832 0.2199 0.6957 0.026 Uiso 1 1 calc R
C49 C -0.1188(3) 0.3372(2) 0.6017(2) 0.0215(10) Uani 1 1 d .
H49 H -0.1681 0.3171 0.6043 0.026 Uiso 1 1 calc R
C50 C -0.0948(3) 0.2906(2) 0.5512(2) 0.0247(10) Uani 1 1 d .
H50A H -0.1389 0.2886 0.5026 0.037 Uiso 1 1 calc R
H50B H -0.0826 0.2431 0.5718 0.037 Uiso 1 1 calc R
H50C H -0.0475 0.3105 0.5470 0.037 Uiso 1 1 calc R
C51 C -0.1370(3) 0.4118(2) 0.5715(2) 0.0346(13) Uani 1 1 d .
H51A H -0.0879 0.4337 0.5731 0.052 Uiso 1 1 calc R
H51B H -0.1580 0.4393 0.6012 0.052 Uiso 1 1 calc R
H51C H -0.1768 0.4102 0.5207 0.052 Uiso 1 1 calc R
C52 C -0.0736(3) 0.3905(2) 0.7520(2) 0.0215(10) Uani 1 1 d .
H52 H -0.0840 0.4389 0.7304 0.026 Uiso 1 1 calc R
C53 C -0.1522(3) 0.3641(3) 0.7542(3) 0.0318(12) Uani 1 1 d .
H53A H -0.1438 0.3172 0.7767 0.048 Uiso 1 1 calc R
H53B H -0.1937 0.3615 0.7043 0.048 Uiso 1 1 calc R
H53C H -0.1691 0.3967 0.7833 0.048 Uiso 1 1 calc R
C54 C -0.0062(3) 0.3968(2) 0.8289(2) 0.0268(11) Uani 1 1 d .
H54A H -0.0235 0.4273 0.8592 0.040 Uiso 1 1 calc R
H54B H 0.0412 0.4171 0.8252 0.040 Uiso 1 1 calc R
H54C H 0.0068 0.3500 0.8513 0.040 Uiso 1 1 calc R
C55 C 0.2776(3) 0.3638(2) 0.8144(2) 0.0221(10) Uani 1 1 d .
H55 H 0.3314 0.3508 0.8165 0.027 Uiso 1 1 calc R
C56 C 0.2532(3) 0.3101(2) 0.8599(2) 0.0264(11) Uani 1 1 d .
H56A H 0.2920 0.3116 0.9110 0.040 Uiso 1 1 calc R
H56B H 0.2522 0.2627 0.8402 0.040 Uiso 1 1 calc R
H56C H 0.2001 0.3221 0.8572 0.040 Uiso 1 1 calc R
C57 C 0.2817(3) 0.4370(2) 0.8463(2) 0.0316(12) Uani 1 1 d .
H57A H 0.2279 0.4520 0.8395 0.047 Uiso 1 1 calc R
H57B H 0.3034 0.4700 0.8214 0.047 Uiso 1 1 calc R
H57C H 0.3164 0.4361 0.8988 0.047 Uiso 1 1 calc R
C58 C 0.2354(3) 0.4281(2) 0.6699(2) 0.0247(10) Uani 1 1 d .
H58 H 0.2353 0.4741 0.6940 0.030 Uiso 1 1 calc R
C59 C 0.1740(3) 0.4337(3) 0.5901(2) 0.0325(12) Uani 1 1 d .
H59A H 0.1865 0.4747 0.5669 0.049 Uiso 1 1 calc R
H59B H 0.1204 0.4389 0.5892 0.049 Uiso 1 1 calc R
H59C H 0.1761 0.3910 0.5633 0.049 Uiso 1 1 calc R
C60 C 0.3196(3) 0.4171(3) 0.6738(3) 0.0363(13) Uani 1 1 d .
H60A H 0.3213 0.3735 0.6483 0.054 Uiso 1 1 calc R
H60B H 0.3575 0.4140 0.7252 0.054 Uiso 1 1 calc R
H60C H 0.3340 0.4569 0.6503 0.054 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'
F F 0.0171 0.0103 '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
F1 Ni1 C1 178.03(16) .
F1 Ni1 P2 93.86(9) .
C1 Ni1 P2 85.99(13) .
F1 Ni1 P1 94.33(9) .
C1 Ni1 P1 85.89(13) .
P2 Ni1 P1 171.65(5) .
C9 P1 C12 106.3(2) .
C9 P1 C8 108.4(2) .
C12 P1 C8 105.2(2) .
C9 P1 Ni1 115.92(14) .
C12 P1 Ni1 116.86(15) .
C8 P1 Ni1 103.45(14) .
C7 P2 C15 105.4(2) .
C7 P2 C18 108.3(2) .
C15 P2 C18 106.2(2) .
C7 P2 Ni1 104.17(14) .
C15 P2 Ni1 116.74(15) .
C18 P2 Ni1 115.38(15) .
C2 C1 C6 116.2(4) .
C2 C1 Ni1 121.9(3) .
C6 C1 Ni1 121.9(3) .
C3 C2 C1 121.8(4) .
C3 C2 C8 120.1(4) .
C1 C2 C8 118.1(4) .
C4 C3 C2 120.3(4) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C5 C4 C3 119.9(4) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C4 C5 C6 121.1(4) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C5 C6 C1 120.7(4) .
C5 C6 C7 120.8(4) .
C1 C6 C7 118.4(4) .
C6 C7 P2 106.4(3) .
C6 C7 H7A 110.5 .
P2 C7 H7A 110.5 .
C6 C7 H7B 110.5 .
P2 C7 H7B 110.5 .
H7A C7 H7B 108.6 .
C2 C8 P1 106.2(3) .
C2 C8 H8A 110.5 .
P1 C8 H8A 110.5 .
C2 C8 H8B 110.5 .
P1 C8 H8B 110.5 .
H8A C8 H8B 108.7 .
C10 C9 C11 111.9(4) .
C10 C9 P1 109.5(3) .
C11 C9 P1 113.9(3) .
C10 C9 H9 107.0 .
C11 C9 H9 107.0 .
P1 C9 H9 107.0 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 H11A 109.5 .
C9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C14 C12 C13 109.6(4) .
C14 C12 P1 111.4(3) .
C13 C12 P1 110.0(3) .
C14 C12 H12 108.6 .
C13 C12 H12 108.6 .
P1 C12 H12 108.6 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 C17 111.4(4) .
C16 C15 P2 109.2(3) .
C17 C15 P2 109.9(3) .
C16 C15 H15 108.8 .
C17 C15 H15 108.8 .
P2 C15 H15 108.8 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C20 112.7(4) .
C19 C18 P2 110.2(3) .
C20 C18 P2 112.7(3) .
C19 C18 H18 106.9 .
C20 C18 H18 106.9 .
P2 C18 H18 106.9 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
F2 Ni2 F2 0.00(11) 1
F2 Ni2 C21 178.02(16) 1
F2 Ni2 C21 178.02(16) .
F2 Ni2 P3 95.01(8) 1
F2 Ni2 P3 95.01(8) .
C21 Ni2 P3 85.14(13) .
F2 Ni2 P4 94.09(8) 1
F2 Ni2 P4 94.09(8) .
C21 Ni2 P4 85.89(13) .
P3 Ni2 P4 170.22(5) .
C28 P3 C32 107.5(2) .
C28 P3 C29 105.8(2) .
C32 P3 C29 106.8(2) .
C28 P3 Ni2 104.05(14) .
C32 P3 Ni2 116.42(14) .
C29 P3 Ni2 115.56(14) .
C38 P4 C27 107.8(2) .
C38 P4 C35 105.4(2) .
C27 P4 C35 105.5(2) .
C38 P4 Ni2 116.16(15) .
C27 P4 Ni2 103.92(14) .
C35 P4 Ni2 117.35(15) .
C26 C21 C22 116.6(4) .
C26 C21 Ni2 121.6(3) .
C22 C21 Ni2 121.9(3) .
C23 C22 C21 121.7(4) .
C23 C22 C28 120.5(4) .
C21 C22 C28 117.8(4) .
C24 C23 C22 120.1(4) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C25 119.9(4) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C24 C25 C26 120.1(4) .
C24 C25 H25 119.9 .
C26 C25 H25 119.9 .
C25 C26 C21 121.5(4) .
C25 C26 C27 119.9(4) .
C21 C26 C27 118.6(4) .
C26 C27 P4 106.2(3) .
C26 C27 H27A 110.5 .
P4 C27 H27A 110.5 .
C26 C27 H27B 110.5 .
P4 C27 H27B 110.5 .
H27A C27 H27B 108.7 .
C22 C28 P3 105.4(3) .
C22 C28 H28A 110.7 .
P3 C28 H28A 110.7 .
C22 C28 H28B 110.7 .
P3 C28 H28B 110.7 .
H28A C28 H28B 108.8 .
C31 C29 C30 110.1(4) .
C31 C29 P3 109.8(3) .
C30 C29 P3 110.0(3) .
C31 C29 H29 108.9 .
C30 C29 H29 108.9 .
P3 C29 H29 108.9 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 C34 111.7(4) .
C33 C32 P3 113.2(3) .
C34 C32 P3 109.3(3) .
C33 C32 H32 107.4 .
C34 C32 H32 107.4 .
P3 C32 H32 107.4 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 C37 110.5(4) .
C36 C35 P4 110.6(3) .
C37 C35 P4 109.0(3) .
C36 C35 H35 108.9 .
C37 C35 H35 108.9 .
P4 C35 H35 108.9 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C35 C37 H37A 109.5 .
C35 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C35 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C40 C38 C39 111.7(4) .
C40 C38 P4 113.7(3) .
C39 C38 P4 110.0(3) .
C40 C38 H38 107.0 .
C39 C38 H38 107.0 .
P4 C38 H38 107.0 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
F3 Ni3 C41 178.29(15) .
F3 Ni3 P5 93.00(9) .
C41 Ni3 P5 85.42(14) .
F3 Ni3 P6 96.61(9) .
C41 Ni3 P6 85.00(14) .
P5 Ni3 P6 170.07(5) .
C49 P5 C48 104.7(2) .
C49 P5 C52 106.8(2) .
C48 P5 C52 107.9(2) .
C49 P5 Ni3 117.32(16) .
C48 P5 Ni3 103.23(15) .
C52 P5 Ni3 115.91(15) .
C47 P6 C58 107.5(2) .
C47 P6 C55 104.8(2) .
C58 P6 C55 106.0(2) .
C47 P6 Ni3 103.68(15) .
C58 P6 Ni3 118.53(15) .
C55 P6 Ni3 115.24(15) .
C42 C41 C46 116.7(4) .
C42 C41 Ni3 121.7(3) .
C46 C41 Ni3 121.5(3) .
C43 C42 C41 121.2(4) .
C43 C42 C48 120.9(4) .
C41 C42 C48 117.9(4) .
C42 C43 C44 120.5(4) .
C42 C43 H43 119.7 .
C44 C43 H43 119.7 .
C45 C44 C43 119.5(4) .
C45 C44 H44 120.3 .
C43 C44 H44 120.3 .
C44 C45 C46 120.9(5) .
C44 C45 H45 119.6 .
C46 C45 H45 119.6 .
C45 C46 C41 121.2(4) .
C45 C46 C47 120.7(4) .
C41 C46 C47 118.0(4) .
C46 C47 P6 105.3(3) .
C46 C47 H47A 110.7 .
P6 C47 H47A 110.7 .
C46 C47 H47B 110.7 .
P6 C47 H47B 110.7 .
H47A C47 H47B 108.8 .
C42 C48 P5 105.8(3) .
C42 C48 H48A 110.6 .
P5 C48 H48A 110.6 .
C42 C48 H48B 110.6 .
P5 C48 H48B 110.6 .
H48A C48 H48B 108.7 .
C51 C49 C50 110.5(4) .
C51 C49 P5 111.1(3) .
C50 C49 P5 109.4(3) .
C51 C49 H49 108.6 .
C50 C49 H49 108.6 .
P5 C49 H49 108.6 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C54 C52 C53 112.2(4) .
C54 C52 P5 109.2(3) .
C53 C52 P5 113.8(3) .
C54 C52 H52 107.1 .
C53 C52 H52 107.1 .
P5 C52 H52 107.1 .
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C52 C54 H54A 109.5 .
C52 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C52 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C57 C55 C56 109.5(4) .
C57 C55 P6 110.9(3) .
C56 C55 P6 109.0(3) .
C57 C55 H55 109.1 .
C56 C55 H55 109.1 .
P6 C55 H55 109.1 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C60 C58 C59 111.2(4) .
C60 C58 P6 113.8(3) .
C59 C58 P6 110.1(3) .
C60 C58 H58 107.1 .
C59 C58 H58 107.1 .
P6 C58 H58 107.1 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 F1 1.845(2) .
Ni1 C1 1.896(4) .
Ni1 P2 2.1588(12) .
Ni1 P1 2.1603(12) .
P1 C9 1.832(4) .
P1 C12 1.836(4) .
P1 C8 1.836(4) .
P2 C7 1.830(4) .
P2 C15 1.843(4) .
P2 C18 1.847(4) .
C1 C2 1.417(6) .
C1 C6 1.420(5) .
C2 C3 1.382(6) .
C2 C8 1.512(6) .
C3 C4 1.375(6) .
C3 H3 0.9500 .
C4 C5 1.372(6) .
C4 H4 0.9500 .
C5 C6 1.388(6) .
C5 H5 0.9500 .
C6 C7 1.507(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.531(6) .
C9 C11 1.538(6) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.520(6) .
C12 C13 1.531(6) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.532(6) .
C15 C17 1.535(6) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.517(6) .
C18 C20 1.537(6) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Ni2 F2 1.857(2) 1
Ni2 F2 1.857(2) .
Ni2 C21 1.908(4) .
Ni2 P3 2.1577(12) .
Ni2 P4 2.1599(12) .
P3 C28 1.824(4) .
P3 C32 1.842(4) .
P3 C29 1.845(4) .
P4 C38 1.826(5) .
P4 C27 1.829(4) .
P4 C35 1.845(4) .
C21 C26 1.410(6) .
C21 C22 1.413(6) .
C22 C23 1.391(6) .
C22 C28 1.534(6) .
C23 C24 1.380(6) .
C23 H23 0.9500 .
C24 C25 1.387(6) .
C24 H24 0.9500 .
C25 C26 1.393(6) .
C25 H25 0.9500 .
C26 C27 1.514(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C31 1.521(6) .
C29 C30 1.525(6) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.522(6) .
C32 C34 1.524(6) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.525(6) .
C35 C37 1.526(6) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.534(6) .
C38 C39 1.547(6) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
Ni3 F3 1.850(2) .
Ni3 C41 1.895(4) .
Ni3 P5 2.1541(13) .
Ni3 P6 2.1607(13) .
P5 C49 1.831(4) .
P5 C48 1.833(4) .
P5 C52 1.842(4) .
P6 C47 1.824(4) .
P6 C58 1.833(5) .
P6 C55 1.841(4) .
C41 C42 1.419(6) .
C41 C46 1.422(6) .
C42 C43 1.386(6) .
C42 C48 1.502(6) .
C43 C44 1.398(7) .
C43 H43 0.9500 .
C44 C45 1.379(7) .
C44 H44 0.9500 .
C45 C46 1.387(6) .
C45 H45 0.9500 .
C46 C47 1.520(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C51 1.523(6) .
C49 C50 1.534(6) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C54 1.536(6) .
C52 C53 1.543(6) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C57 1.519(6) .
C55 C56 1.546(6) .
C55 H55 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C60 1.525(6) .
C58 C59 1.536(6) .
C58 H58 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55 F2 1.00 2.16 3.135(5) 164 1
C34 H34B F2 0.98 2.57 3.334(5) 135.0 1
C53 H53B F1 0.98 2.38 3.235(5) 146 4_566
C49 H49 F1 1.00 2.06 3.051(5) 174.0 4_566
C33 H33B F3 0.98 2.32 3.185(5) 146 2_546
C29 H29 F3 1.00 2.13 3.037(5) 149 2_546
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 C8 P1 16.1(5)
C2 C8 P1 Ni1 -21.1(3)
C8 P1 Ni1 C1 16.88(19)
P1 Ni1 C1 C2 -11.0(3)
Ni1 C1 C2 C8 -1.7(5)
C1 C6 C7 P2 14.5(5)
C6 C7 P2 Ni1 -17.8(3)
C7 P2 Ni1 C1 13.7(2)
P2 Ni1 C1 C6 -8.0(3)
Ni1 C1 C6 C7 -3.1(5)
C21 C22 C28 P3 -16.1(5)
C22 C28 P3 Ni2 23.4(3)
C28 P3 Ni2 C21 -19.9(2)
P3 Ni2 C21 C22 14.4(3)
Ni2 C21 C22 C28 -1.0(6)
C21 C26 C27 P4 -15.2(5)
C26 C27 P4 Ni2 19.4(3)
C27 P4 Ni2 C21 -15.4(2)
P4 Ni2 C21 C26 9.6(3)
Ni2 C21 C26 C27 2.2(6)
C41 C42 C48 P5 18.3(5)
C42 C48 P5 Ni3 -24.2(3)
C48 P5 Ni3 C41 19.44(19)
P5 Ni3 C41 C42 -12.8(3)
Ni3 C41 C42 C48 -1.8(5)
C41 C46 C47 P6 15.7(5)
C46 C47 P6 Ni3 -24.2(3)
C47 P6 Ni3 C41 21.3(2)
P6 Ni3 C41 C46 -16.3(3)
Ni3 C41 C46 C47 2.9(5)
