#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:38:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087753.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_4087753
loop_
_publ_author_name
'Horak, Kyle T.'
'VanderVelde, David G.'
'Agapie, Theodor'
_publ_section_title
;
 Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid
 Binding to π-Coordinated Pyridine Diphosphine Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4753
_journal_paper_doi               10.1021/acs.organomet.5b00562
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C47 H39 B F15 N Ni P2, C3.12'
_chemical_formula_sum            'C46 H43 B5 F15 N Ni P2'
_chemical_formula_weight         1069.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.405(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.5679(17)
_cell_length_b                   12.1876(4)
_cell_length_c                   20.6773(7)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.16
_cell_volume                     9309.9(6)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         1.102
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0510 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.8802.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         14204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+17.3174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11454
_reflns_number_total             14204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00562_si_003.cif
_cod_data_source_block           a14134_0m
_cod_database_code               4087753
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C18(H18), C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C14(H14), C15(H15), C16(H16), C17(H17), C8(H8), C9(H9),
 C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C26(H26A,
 H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.13130(2) 0.71710(2) 0.02135(2) 0.01511(6) Uani 1 1 d . . .
P2 P 0.08966(2) 0.68451(4) 0.05927(3) 0.02241(11) Uani 1 1 d . . .
P1 P 0.18560(2) 0.65127(3) 0.04916(2) 0.01418(9) Uani 1 1 d . . .
F1 F 0.06919(3) 0.99854(10) -0.20985(7) 0.0278(3) Uani 1 1 d . . .
F2 F 0.07166(4) 1.44137(10) -0.18810(8) 0.0341(3) Uani 1 1 d . . .
F3 F 0.12281(3) 1.32535(9) -0.08769(7) 0.0228(2) Uani 1 1 d . . .
F4 F 0.01827(3) 1.33818(12) -0.30006(7) 0.0320(3) Uani 1 1 d . . .
F5 F 0.01848(3) 1.11592(12) -0.30790(7) 0.0339(3) Uani 1 1 d . . .
F6 F 0.14174(3) 0.98071(9) -0.20005(6) 0.0231(2) Uani 1 1 d . . .
F7 F 0.23967(3) 1.30245(9) -0.07720(7) 0.0213(2) Uani 1 1 d . . .
F8 F 0.19299(3) 1.25476(9) -0.02349(6) 0.0174(2) Uani 1 1 d . . .
F9 F 0.24014(3) 1.19107(10) -0.19033(7) 0.0281(3) Uani 1 1 d . . .
F10 F 0.19035(4) 1.02937(10) -0.25112(7) 0.0311(3) Uani 1 1 d . . .
F11 F 0.08867(3) 1.21419(9) -0.01427(7) 0.0232(2) Uani 1 1 d . . .
F12 F 0.22253(3) 1.08959(10) 0.17322(6) 0.0263(3) Uani 1 1 d . . .
F13 F 0.20063(3) 1.03668(9) 0.03699(6) 0.0193(2) Uani 1 1 d . . .
F14 F 0.17784(4) 1.20316(11) 0.21842(7) 0.0352(3) Uani 1 1 d . . .
F15 F 0.11050(4) 1.26219(11) 0.12248(8) 0.0344(3) Uani 1 1 d . . .
N1 N 0.12234(4) 0.96417(11) -0.07704(8) 0.0142(3) Uani 1 1 d . . .
C2 C 0.13209(5) 0.76800(13) -0.07347(9) 0.0142(3) Uani 1 1 d . . .
C1 C 0.09678(5) 0.74996(14) -0.07355(10) 0.0167(3) Uani 1 1 d . . .
C5 C 0.07817(5) 0.84487(14) -0.06422(10) 0.0156(3) Uani 1 1 d . . .
C4 C 0.09123(5) 0.94719(14) -0.06576(10) 0.0163(3) Uani 1 1 d . . .
H4 H 0.0787 1.0089 -0.0589 0.020 Uiso 1 1 calc R . .
C42 C 0.09829(4) 1.15501(14) -0.14018(10) 0.0150(3) Uani 1 1 d . . .
C43 C 0.07086(5) 1.10771(15) -0.19943(10) 0.0186(3) Uani 1 1 d . . .
C44 C 0.04404(5) 1.16756(18) -0.25214(11) 0.0229(4) Uani 1 1 d . . .
C45 C 0.04384(5) 1.27981(17) -0.24838(11) 0.0230(4) Uani 1 1 d . . .
C46 C 0.07071(5) 1.33163(16) -0.19202(11) 0.0220(4) Uani 1 1 d . . .
C47 C 0.09691(5) 1.26931(14) -0.14034(10) 0.0171(3) Uani 1 1 d . . .
C36 C 0.16549(4) 1.10980(13) -0.10618(9) 0.0134(3) Uani 1 1 d . . .
C41 C 0.16653(5) 1.05828(14) -0.16525(10) 0.0169(3) Uani 1 1 d . . .
C40 C 0.19123(5) 1.08241(15) -0.19370(11) 0.0206(4) Uani 1 1 d . . .
C39 C 0.21636(5) 1.16459(15) -0.16358(11) 0.0194(4) Uani 1 1 d . . .
C38 C 0.21613(5) 1.22043(13) -0.10598(10) 0.0159(3) Uani 1 1 d . . .
C37 C 0.19122(4) 1.19308(13) -0.07878(9) 0.0138(3) Uani 1 1 d . . .
C30 C 0.14422(5) 1.12699(13) 0.00343(9) 0.0144(3) Uani 1 1 d . . .
C35 C 0.12244(5) 1.18170(14) 0.02997(10) 0.0182(3) Uani 1 1 d . . .
C34 C 0.13288(6) 1.20599(15) 0.10120(11) 0.0224(4) Uani 1 1 d . . .
C33 C 0.16656(6) 1.17587(15) 0.14980(11) 0.0240(4) Uani 1 1 d . . .
C32 C 0.18926(5) 1.11894(14) 0.12688(10) 0.0199(3) Uani 1 1 d . . .
C31 C 0.17738(5) 1.09457(14) 0.05562(10) 0.0164(3) Uani 1 1 d . . .
C3 C 0.14228(4) 0.87831(13) -0.07743(9) 0.0137(3) Uani 1 1 d . . .
H3 H 0.1647 0.8913 -0.0805 0.016 Uiso 1 1 calc R . .
C12 C 0.04635(5) 0.83144(14) -0.04718(11) 0.0188(3) Uani 1 1 d . . .
C13 C 0.04748(5) 0.75723(15) 0.00605(11) 0.0206(4) Uani 1 1 d . . .
C14 C 0.01728(6) 0.75311(18) 0.02285(14) 0.0291(5) Uani 1 1 d . . .
H14 H 0.0176 0.7044 0.0590 0.035 Uiso 1 1 calc R . .
C15 C -0.01285(6) 0.81786(19) -0.01174(15) 0.0335(5) Uani 1 1 d . . .
H15 H -0.0331 0.8123 -0.0001 0.040 Uiso 1 1 calc R . .
C16 C -0.01345(6) 0.89047(19) -0.06316(14) 0.0324(5) Uani 1 1 d . . .
H16 H -0.0340 0.9358 -0.0865 0.039 Uiso 1 1 calc R . .
C17 C 0.01591(5) 0.89754(17) -0.08092(12) 0.0256(4) Uani 1 1 d . . .
H17 H 0.0153 0.9479 -0.1164 0.031 Uiso 1 1 calc R . .
C27 C 0.09790(7) 0.7378(2) 0.14899(13) 0.0394(6) Uani 1 1 d . . .
H27 H 0.0757 0.7250 0.1576 0.047 Uiso 1 1 calc R . .
C28 C 0.10459(8) 0.8611(3) 0.15007(15) 0.0465(7) Uani 1 1 d . . .
H28A H 0.1075 0.8913 0.1960 0.070 Uiso 1 1 calc GR . .
H28B H 0.0839 0.8965 0.1121 0.070 Uiso 1 1 calc GR . .
H28C H 0.1266 0.8748 0.1428 0.070 Uiso 1 1 calc GR . .
C25 C 0.06690(8) 0.4925(2) -0.0151(2) 0.0562(9) Uani 1 1 d . . .
H25A H 0.0626 0.4134 -0.0147 0.084 Uiso 1 1 calc GR . .
H25B H 0.0861 0.5057 -0.0314 0.084 Uiso 1 1 calc GR . .
H25C H 0.0446 0.5289 -0.0473 0.084 Uiso 1 1 calc GR . .
C6 C 0.15213(5) 0.68141(13) -0.09471(10) 0.0158(3) Uani 1 1 d . . .
C7 C 0.17859(5) 0.61731(13) -0.04230(10) 0.0165(3) Uani 1 1 d . . .
C18 C 0.20261(5) 0.52259(14) 0.09888(10) 0.0176(3) Uani 1 1 d . . .
H18 H 0.2247 0.4991 0.0924 0.021 Uiso 1 1 calc R . .
C20 C 0.21291(6) 0.53902(17) 0.17808(11) 0.0256(4) Uani 1 1 d . . .
H20A H 0.1924 0.5713 0.1849 0.038 Uiso 1 1 calc GR . .
H20B H 0.2338 0.5882 0.1978 0.038 Uiso 1 1 calc GR . .
H20C H 0.2191 0.4680 0.2024 0.038 Uiso 1 1 calc GR . .
C19 C 0.17385(6) 0.43296(15) 0.06925(12) 0.0232(4) Uani 1 1 d . . .
H19A H 0.1839 0.3628 0.0920 0.035 Uiso 1 1 calc GR . .
H19B H 0.1664 0.4267 0.0179 0.035 Uiso 1 1 calc GR . .
H19C H 0.1528 0.4519 0.0789 0.035 Uiso 1 1 calc GR . .
C21 C 0.22486(5) 0.74658(14) 0.07831(10) 0.0177(3) Uani 1 1 d . . .
H21 H 0.2199 0.7987 0.0380 0.021 Uiso 1 1 calc R . .
C22 C 0.26095(5) 0.69120(16) 0.09152(12) 0.0239(4) Uani 1 1 d . . .
H22A H 0.2794 0.7474 0.0984 0.036 Uiso 1 1 calc GR . .
H22B H 0.2581 0.6455 0.0505 0.036 Uiso 1 1 calc GR . .
H22C H 0.2685 0.6452 0.1341 0.036 Uiso 1 1 calc GR . .
C23 C 0.22711(6) 0.81633(16) 0.14122(12) 0.0246(4) Uani 1 1 d . . .
H23A H 0.2355 0.7709 0.1841 0.037 Uiso 1 1 calc GR . .
H23B H 0.2031 0.8462 0.1318 0.037 Uiso 1 1 calc GR . .
H23C H 0.2442 0.8768 0.1481 0.037 Uiso 1 1 calc GR . .
C8 C 0.19743(6) 0.53797(14) -0.06285(11) 0.0215(4) Uani 1 1 d . . .
H8 H 0.2152 0.4937 -0.0279 0.026 Uiso 1 1 calc R . .
C9 C 0.19029(6) 0.52390(15) -0.13396(12) 0.0248(4) Uani 1 1 d . . .
H9 H 0.2031 0.4697 -0.1475 0.030 Uiso 1 1 calc R . .
C10 C 0.16460(6) 0.58840(15) -0.18543(11) 0.0247(4) Uani 1 1 d . . .
H10 H 0.1600 0.5790 -0.2340 0.030 Uiso 1 1 calc R . .
C11 C 0.14547(6) 0.66706(15) -0.16593(11) 0.0210(4) Uani 1 1 d . . .
H11 H 0.1278 0.7111 -0.2013 0.025 Uiso 1 1 calc R . .
B1 B 0.13281(5) 1.08960(15) -0.07968(10) 0.0131(3) Uani 1 1 d . . .
C29 C 0.12987(9) 0.6822(3) 0.20808(16) 0.0577(9) Uani 1 1 d . . .
H29A H 0.1521 0.6976 0.2018 0.087 Uiso 1 1 calc GR . .
H29B H 0.1258 0.6028 0.2062 0.087 Uiso 1 1 calc GR . .
H29C H 0.1323 0.7105 0.2542 0.087 Uiso 1 1 calc GR . .
C24 C 0.07831(8) 0.53773(18) 0.05881(19) 0.0467(8) Uani 1 1 d . . .
H24 H 0.1016 0.5001 0.0884 0.056 Uiso 1 1 calc R . .
C26 C 0.05175(11) 0.5056(2) 0.0915(3) 0.0853(16) Uani 1 1 d . . .
H26A H 0.0270 0.5249 0.0584 0.128 Uiso 1 1 calc GR . .
H26B H 0.0581 0.5450 0.1363 0.128 Uiso 1 1 calc GR . .
H26C H 0.0532 0.4264 0.1004 0.128 Uiso 1 1 calc GR . .
H1 H 0.0818(6) 0.686(2) -0.0954(13) 0.019(6) Uiso 1 1 d . . .
C48 C 0.0000 0.1757(5) 0.2500 0.033(2) Uani 0.523(19) 2 d S T P
C49 C 0.0323(2) 0.2357(5) 0.2398(3) 0.196(6) Uani 1.192(19) 1 d . . .
C51 C 0.0000 0.3993(5) 0.2500 0.078(3) Uani 0.79(2) 2 d S T P
C50 C 0.02613(17) 0.3440(4) 0.2303(5) 0.201(5) Uani 1.27(2) 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_site_symmetry_3
P2 Ni1 P1 133.40(2) . .
C2 Ni1 P2 135.68(5) . .
C2 Ni1 P1 87.18(5) . .
C1 Ni1 P2 93.41(5) . .
C1 Ni1 P1 125.04(5) . .
C1 Ni1 C2 42.34(7) . .
C13 P2 Ni1 111.51(6) . .
C13 P2 C27 99.69(10) . .
C13 P2 C24 107.22(11) . .
C27 P2 Ni1 116.73(9) . .
C24 P2 Ni1 113.86(8) . .
C24 P2 C27 106.55(14) . .
C7 P1 Ni1 95.80(6) . .
C7 P1 C18 104.18(8) . .
C7 P1 C21 102.81(8) . .
C18 P1 Ni1 124.22(6) . .
C18 P1 C21 106.11(8) . .
C21 P1 Ni1 119.42(6) . .
C4 N1 B1 114.95(13) . .
C3 N1 C4 118.84(14) . .
C3 N1 B1 125.83(13) . .
C1 C2 Ni1 63.45(10) . .
C1 C2 C6 123.14(14) . .
C3 C2 Ni1 117.23(12) . .
C3 C2 C1 117.08(15) . .
C3 C2 C6 116.27(14) . .
C6 C2 Ni1 106.75(11) . .
Ni1 C1 H1 110.9(14) . .
C2 C1 Ni1 74.21(11) . .
C2 C1 H1 123.1(14) . .
C5 C1 Ni1 103.40(12) . .
C5 C1 C2 116.86(15) . .
C5 C1 H1 116.4(14) . .
C1 C5 C12 120.06(15) . .
C4 C5 C1 120.22(15) . .
C4 C5 C12 119.55(15) . .
N1 C4 H4 119.0 . .
C5 C4 N1 121.98(15) . .
C5 C4 H4 119.0 . .
C43 C42 B1 125.90(15) . .
C47 C42 C43 113.23(16) . .
C47 C42 B1 120.39(15) . .
F1 C43 C42 121.26(16) . .
F1 C43 C44 115.02(17) . .
C44 C43 C42 123.71(17) . .
F5 C44 C43 120.24(19) . .
F5 C44 C45 119.65(18) . .
C45 C44 C43 120.09(18) . .
F4 C45 C44 120.25(19) . .
F4 C45 C46 120.73(19) . .
C44 C45 C46 119.01(18) . .
F2 C46 C45 120.15(17) . .
F2 C46 C47 120.54(18) . .
C45 C46 C47 119.30(18) . .
F3 C47 C42 119.23(16) . .
F3 C47 C46 116.15(16) . .
C46 C47 C42 124.62(17) . .
C41 C36 C37 113.31(15) . .
C41 C36 B1 123.05(15) . .
C37 C36 B1 122.84(15) . .
F6 C41 C36 119.87(15) . .
F6 C41 C40 115.59(16) . .
C40 C41 C36 124.52(16) . .
F10 C40 C41 120.95(17) . .
F10 C40 C39 119.64(16) . .
C39 C40 C41 119.39(17) . .
F9 C39 C40 120.92(17) . .
F9 C39 C38 120.25(17) . .
C38 C39 C40 118.82(16) . .
F7 C38 C39 119.69(15) . .
F7 C38 C37 120.31(16) . .
C39 C38 C37 119.98(16) . .
F8 C37 C36 121.28(14) . .
F8 C37 C38 114.77(15) . .
C38 C37 C36 123.94(16) . .
C35 C30 C31 113.55(16) . .
C35 C30 B1 126.47(16) . .
C31 C30 B1 119.73(15) . .
F11 C35 C30 120.31(17) . .
F11 C35 C34 115.78(16) . .
C34 C35 C30 123.91(18) . .
F15 C34 C35 120.28(19) . .
F15 C34 C33 119.91(18) . .
C33 C34 C35 119.77(18) . .
F14 C33 C34 120.71(19) . .
F14 C33 C32 120.2(2) . .
C34 C33 C32 119.10(18) . .
F12 C32 C33 120.30(17) . .
F12 C32 C31 120.66(18) . .
C31 C32 C33 119.03(18) . .
F13 C31 C30 119.44(16) . .
F13 C31 C32 116.00(16) . .
C32 C31 C30 124.55(17) . .
N1 C3 C2 123.71(15) . .
N1 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C13 C12 C5 120.40(16) . .
C17 C12 C5 119.69(17) . .
C17 C12 C13 119.78(17) . .
C12 C13 P2 119.93(13) . .
C14 C13 P2 121.77(16) . .
C14 C13 C12 117.72(18) . .
C13 C14 H14 119.1 . .
C15 C14 C13 121.8(2) . .
C15 C14 H14 119.1 . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.80(19) . .
C16 C15 H15 120.1 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.1(2) . .
C17 C16 H16 119.9 . .
C12 C17 H17 119.6 . .
C16 C17 C12 120.7(2) . .
C16 C17 H17 119.6 . .
P2 C27 H27 108.6 . .
C28 C27 P2 108.41(17) . .
C28 C27 H27 108.6 . .
C29 C27 P2 112.77(19) . .
C29 C27 H27 108.6 . .
C29 C27 C28 109.8(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
C7 C6 C2 119.84(16) . .
C11 C6 C2 120.28(17) . .
C11 C6 C7 119.84(16) . .
C6 C7 P1 114.33(12) . .
C8 C7 P1 126.45(15) . .
C8 C7 C6 119.19(17) . .
P1 C18 H18 108.5 . .
C20 C18 P1 111.08(13) . .
C20 C18 H18 108.5 . .
C20 C18 C19 110.42(16) . .
C19 C18 P1 109.64(13) . .
C19 C18 H18 108.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
P1 C21 H21 106.1 . .
C22 C21 P1 114.24(12) . .
C22 C21 H21 106.1 . .
C23 C21 P1 111.48(12) . .
C23 C21 H21 106.1 . .
C23 C21 C22 112.20(17) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C7 C8 H8 119.8 . .
C9 C8 C7 120.33(18) . .
C9 C8 H8 119.8 . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.37(17) . .
C10 C9 H9 119.8 . .
C9 C10 H10 120.0 . .
C9 C10 C11 120.00(19) . .
C11 C10 H10 120.0 . .
C6 C11 H11 119.9 . .
C10 C11 C6 120.26(19) . .
C10 C11 H11 119.9 . .
N1 B1 C42 109.58(13) . .
N1 B1 C36 114.64(13) . .
N1 B1 C30 101.16(13) . .
C42 B1 C36 102.91(13) . .
C42 B1 C30 116.25(13) . .
C30 B1 C36 112.78(13) . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
P2 C24 H24 105.7 . .
C25 C24 P2 109.37(19) . .
C25 C24 H24 105.7 . .
C25 C24 C26 112.0(3) . .
C26 C24 P2 117.53(19) . .
C26 C24 H24 105.7 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C49 C48 C49 125.3(6) 2 .
C50 C49 C48 110.9(7) . .
C50 C51 C50 124.6(6) . 2
C49 C50 C51 122.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1727(5) .
Ni1 P1 2.1865(5) .
Ni1 C2 2.0694(17) .
Ni1 C1 1.9238(19) .
P2 C13 1.835(2) .
P2 C27 1.861(3) .
P2 C24 1.846(2) .
P1 C7 1.8397(19) .
P1 C18 1.8456(18) .
P1 C21 1.8591(18) .
F1 C43 1.345(2) .
F2 C46 1.340(2) .
F3 C47 1.345(2) .
F4 C45 1.345(2) .
F5 C44 1.346(2) .
F6 C41 1.351(2) .
F7 C38 1.340(2) .
F8 C37 1.345(2) .
F9 C39 1.335(2) .
F10 C40 1.339(2) .
F11 C35 1.355(2) .
F12 C32 1.341(2) .
F13 C31 1.355(2) .
F14 C33 1.340(2) .
F15 C34 1.348(2) .
N1 C4 1.390(2) .
N1 C3 1.325(2) .
N1 B1 1.594(2) .
C2 C1 1.448(2) .
C2 C3 1.419(2) .
C2 C6 1.504(2) .
C1 C5 1.437(2) .
C1 H1 0.98(2) .
C5 C4 1.360(2) .
C5 C12 1.481(2) .
C4 H4 0.9500 .
C42 C43 1.395(3) .
C42 C47 1.394(2) .
C42 B1 1.648(3) .
C43 C44 1.387(3) .
C44 C45 1.370(3) .
C45 C46 1.377(3) .
C46 C47 1.382(3) .
C36 C41 1.390(2) .
C36 C37 1.397(2) .
C36 B1 1.649(2) .
C41 C40 1.387(2) .
C40 C39 1.380(3) .
C39 C38 1.375(3) .
C38 C37 1.385(2) .
C30 C35 1.388(2) .
C30 C31 1.389(2) .
C30 B1 1.648(3) .
C35 C34 1.386(3) .
C34 C33 1.370(3) .
C33 C32 1.384(3) .
C32 C31 1.380(3) .
C3 H3 0.9500 .
C12 C13 1.411(3) .
C12 C17 1.396(3) .
C13 C14 1.405(3) .
C14 H14 0.9500 .
C14 C15 1.381(3) .
C15 H15 0.9500 .
C15 C16 1.376(3) .
C16 H16 0.9500 .
C16 C17 1.387(3) .
C17 H17 0.9500 .
C27 H27 1.0000 .
C27 C28 1.526(4) .
C27 C29 1.525(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 C24 1.506(5) .
C6 C7 1.406(3) .
C6 C11 1.394(3) .
C7 C8 1.403(2) .
C18 H18 1.0000 .
C18 C20 1.527(3) .
C18 C19 1.529(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 H21 1.0000 .
C21 C22 1.531(3) .
C21 C23 1.525(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C8 H8 0.9500 .
C8 C9 1.387(3) .
C9 H9 0.9500 .
C9 C10 1.386(3) .
C10 H10 0.9500 .
C10 C11 1.394(3) .
C11 H11 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C24 H24 1.0000 .
C24 C26 1.540(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C48 C49 1.590(10) 2
C48 C49 1.590(10) .
C49 C50 1.343(7) .
C51 C50 1.449(8) 2
C51 C50 1.449(8) .
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
_geom_torsion_site_symmetry_1
Ni1 P2 C13 C12 -5.61(17) .
Ni1 P2 C13 C14 -176.71(15) .
Ni1 P2 C27 C28 55.76(18) .
Ni1 P2 C27 C29 -66.0(2) .
Ni1 P2 C24 C25 -56.6(2) .
Ni1 P2 C24 C26 174.3(3) .
Ni1 P1 C7 C6 26.13(13) .
Ni1 P1 C7 C8 -155.66(15) .
Ni1 P1 C18 C20 -77.37(14) .
Ni1 P1 C18 C19 44.95(15) .
Ni1 P1 C21 C22 -176.20(12) .
Ni1 P1 C21 C23 55.31(16) .
Ni1 C2 C1 C5 97.29(16) .
Ni1 C2 C3 N1 -68.5(2) .
Ni1 C2 C6 C7 -27.83(18) .
Ni1 C2 C6 C11 154.42(14) .
Ni1 C1 C5 C4 88.07(18) .
Ni1 C1 C5 C12 -87.06(17) .
P2 C13 C14 C15 172.14(19) .
P1 C7 C8 C9 -177.44(15) .
F1 C43 C44 F5 1.1(3) .
F1 C43 C44 C45 -177.65(17) .
F2 C46 C47 F3 -0.5(3) .
F2 C46 C47 C42 -179.54(17) .
F4 C45 C46 F2 0.0(3) .
F4 C45 C46 C47 -179.00(17) .
F5 C44 C45 F4 0.0(3) .
F5 C44 C45 C46 -178.28(17) .
F6 C41 C40 F10 -1.3(3) .
F6 C41 C40 C39 176.75(16) .
F7 C38 C37 F8 0.3(2) .
F7 C38 C37 C36 179.14(15) .
F9 C39 C38 F7 0.7(3) .
F9 C39 C38 C37 179.55(16) .
F10 C40 C39 F9 -0.9(3) .
F10 C40 C39 C38 178.02(17) .
F11 C35 C34 F15 -2.4(3) .
F11 C35 C34 C33 179.80(16) .
F12 C32 C31 F13 2.4(2) .
F12 C32 C31 C30 -176.27(15) .
F14 C33 C32 F12 0.8(3) .
F14 C33 C32 C31 -178.17(16) .
F15 C34 C33 F14 -1.0(3) .
F15 C34 C33 C32 -179.51(17) .
C2 C1 C5 C4 9.2(3) .
C2 C1 C5 C12 -165.94(17) .
C2 C6 C7 P1 -0.7(2) .
C2 C6 C7 C8 -179.05(15) .
C2 C6 C11 C10 178.63(17) .
C1 C2 C3 N1 4.0(3) .
C1 C2 C6 C7 -96.7(2) .
C1 C2 C6 C11 85.6(2) .
C1 C5 C4 N1 0.7(3) .
C1 C5 C12 C13 46.5(3) .
C1 C5 C12 C17 -137.52(19) .
C5 C12 C13 P2 4.7(2) .
C5 C12 C13 C14 176.12(18) .
C5 C12 C17 C16 -176.61(19) .
C4 N1 C3 C2 6.0(3) .
C4 N1 B1 C42 -55.18(19) .
C4 N1 B1 C36 -170.27(15) .
C4 N1 B1 C30 68.09(17) .
C4 C5 C12 C13 -128.7(2) .
C4 C5 C12 C17 47.3(3) .
C42 C43 C44 F5 179.87(17) .
C42 C43 C44 C45 1.1(3) .
C43 C42 C47 F3 -177.08(16) .
C43 C42 C47 C46 2.0(3) .
C43 C42 B1 N1 -25.3(2) .
C43 C42 B1 C36 97.11(19) .
C43 C42 B1 C30 -139.12(17) .
C43 C44 C45 F4 178.75(17) .
C43 C44 C45 C46 0.5(3) .
C44 C45 C46 F2 178.24(18) .
C44 C45 C46 C47 -0.7(3) .
C45 C46 C47 F3 178.49(16) .
C45 C46 C47 C42 -0.6(3) .
C47 C42 C43 F1 176.48(16) .
C47 C42 C43 C44 -2.2(3) .
C47 C42 B1 N1 163.22(15) .
C47 C42 B1 C36 -74.40(18) .
C47 C42 B1 C30 49.4(2) .
C36 C41 C40 F10 -179.64(17) .
C36 C41 C40 C39 -1.6(3) .
C41 C36 C37 F8 177.08(15) .
C41 C36 C37 C38 -1.7(2) .
C41 C36 B1 N1 46.4(2) .
C41 C36 B1 C42 -72.51(19) .
C41 C36 B1 C30 161.46(15) .
C41 C40 C39 F9 -178.93(17) .
C41 C40 C39 C38 0.0(3) .
C40 C39 C38 F7 -178.21(16) .
C40 C39 C38 C37 0.6(3) .
C39 C38 C37 F8 -178.57(15) .
C39 C38 C37 C36 0.3(3) .
C37 C36 C41 F6 -175.91(15) .
C37 C36 C41 C40 2.4(3) .
C37 C36 B1 N1 -144.53(16) .
C37 C36 B1 C42 96.56(18) .
C37 C36 B1 C30 -29.5(2) .
C30 C35 C34 F15 178.11(16) .
C30 C35 C34 C33 0.3(3) .
C35 C30 C31 F13 177.52(14) .
C35 C30 C31 C32 -3.8(2) .
C35 C30 B1 N1 -98.01(18) .
C35 C30 B1 C42 20.6(2) .
C35 C30 B1 C36 139.05(17) .
C35 C34 C33 F14 176.79(17) .
C35 C34 C33 C32 -1.7(3) .
C34 C33 C32 F12 179.22(16) .
C34 C33 C32 C31 0.3(3) .
C33 C32 C31 F13 -178.65(15) .
C33 C32 C31 C30 2.6(3) .
C31 C30 C35 F11 -177.17(15) .
C31 C30 C35 C34 2.3(3) .
C31 C30 B1 N1 75.79(17) .
C31 C30 B1 C42 -165.64(15) .
C31 C30 B1 C36 -47.1(2) .
C3 N1 C4 C5 -8.6(3) .
C3 N1 B1 C42 132.00(17) .
C3 N1 B1 C36 16.9(2) .
C3 N1 B1 C30 -104.73(18) .
C3 C2 C1 Ni1 -108.61(15) .
C3 C2 C1 C5 -11.3(2) .
C3 C2 C6 C7 105.13(19) .
C3 C2 C6 C11 -72.6(2) .
C12 C5 C4 N1 175.90(17) .
C12 C13 C14 C15 0.9(3) .
C13 P2 C27 C28 -64.41(18) .
C13 P2 C27 C29 173.8(2) .
C13 P2 C24 C25 67.20(19) .
C13 P2 C24 C26 -61.9(3) .
C13 C12 C17 C16 -0.6(3) .
C13 C14 C15 C16 -1.4(4) .
C14 C15 C16 C17 0.9(4) .
C15 C16 C17 C12 0.1(4) .
C17 C12 C13 P2 -171.33(15) .
C17 C12 C13 C14 0.1(3) .
C27 P2 C13 C12 118.29(18) .
C27 P2 C13 C14 -52.8(2) .
C27 P2 C24 C25 173.22(17) .
C27 P2 C24 C26 44.1(3) .
C6 C2 C1 Ni1 93.36(17) .
C6 C2 C1 C5 -169.36(17) .
C6 C2 C3 N1 163.56(17) .
C6 C7 C8 C9 0.7(3) .
C7 P1 C18 C20 175.30(13) .
C7 P1 C18 C19 -62.38(14) .
C7 P1 C21 C22 -71.89(16) .
C7 P1 C21 C23 159.62(14) .
C7 C6 C11 C10 0.9(3) .
C7 C8 C9 C10 0.3(3) .
C18 P1 C7 C6 153.62(13) .
C18 P1 C7 C8 -28.16(18) .
C18 P1 C21 C22 37.21(16) .
C18 P1 C21 C23 -91.29(15) .
C21 P1 C7 C6 -95.84(14) .
C21 P1 C7 C8 82.38(17) .
C21 P1 C18 C20 67.18(15) .
C21 P1 C18 C19 -170.50(13) .
C8 C9 C10 C11 -0.8(3) .
C9 C10 C11 C6 0.2(3) .
C11 C6 C7 P1 177.06(13) .
C11 C6 C7 C8 -1.3(3) .
B1 N1 C4 C5 178.05(17) .
B1 N1 C3 C2 178.60(16) .
B1 C42 C43 F1 4.4(3) .
B1 C42 C43 C44 -174.28(17) .
B1 C42 C47 F3 -4.6(2) .
B1 C42 C47 C46 174.51(17) .
B1 C36 C41 F6 -5.9(3) .
B1 C36 C41 C40 172.39(17) .
B1 C36 C37 F8 7.1(2) .
B1 C36 C37 C38 -171.75(16) .
B1 C30 C35 F11 -3.0(3) .
B1 C30 C35 C34 176.45(16) .
B1 C30 C31 F13 3.0(2) .
B1 C30 C31 C32 -178.38(16) .
C24 P2 C13 C12 -130.88(17) .
C24 P2 C13 C14 58.0(2) .
C24 P2 C27 C28 -175.76(17) .
C24 P2 C27 C29 62.5(2) .
C48 C49 C50 C51 18.4(8) .
C49 C48 C49 C50 -9.2(4) 2
C50 C51 C50 C49 -11.2(5) 2
