#------------------------------------------------------------------------------
#$Date: 2017-03-03 02:09:16 +0200 (Fri, 03 Mar 2017) $
#$Revision: 192797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125607.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_4125607
loop_
_publ_author_name
'Xin, Bruce S.'
'Sato, Naomasa'
'Tanna, Akio'
'Oishi, Yasuo'
'Konishi, Yohei'
'Shimizu, Fumihiko'
_publ_section_title
;
 Nickel Catalyzed Copolymerization of Ethylene and Alkyl Acrylates.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.6b13051
_journal_year                    2017
_chemical_formula_moiety         'C51 H49 F5 Ni O5 P'
_chemical_formula_sum            'C51 H49 F5 Ni O5 P'
_chemical_formula_weight         926.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-05-12
_audit_creation_method           'by CrystalStructure 4.2.1'
_cell_angle_alpha                116.378(2)
_cell_angle_beta                 112.863(2)
_cell_angle_gamma                95.311(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2492(15)
_cell_length_b                   14.8158(17)
_cell_length_c                   14.8397(16)
_cell_measurement_reflns_used    10240
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.62
_cell_volume                     2277.2(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         2.165
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             966.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     557
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0813P)²+0.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6748
_reflns_number_total             10236
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b13051_si_002.cif
_cod_data_source_block           2b
_cod_database_code               4125607
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37761(3) 0.25000(3) 0.21440(3) 0.02222(12) Uani 1 1 d . . . . .
P1 P 0.41084(6) 0.36181(6) 0.16370(6) 0.02035(17) Uani 1 1 d . . . . .
F1 F 0.67476(17) 0.14777(15) 0.25453(16) 0.0434(5) Uani 1 1 d . . . . .
F2 F 0.7546(2) 0.06599(18) 0.3866(2) 0.0589(6) Uani 1 1 d . . . . .
F3 F 0.9092(2) 0.1951(2) 0.6135(2) 0.0685(7) Uani 1 1 d . . . . .
F4 F 0.98197(18) 0.40909(19) 0.70709(18) 0.0605(7) Uani 1 1 d . . . . .
F5 F 0.90182(16) 0.49258(16) 0.57677(17) 0.0456(5) Uani 1 1 d . . . . .
O1 O 0.54684(16) 0.29742(16) 0.30712(16) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.36603(18) 0.42034(17) 0.35548(17) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.4481(2) 0.55671(17) 0.1526(2) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.2138(2) 0.42477(18) 0.03761(19) 0.0408(6) Uani 1 1 d . . . . .
O5 O 0.4383(2) 0.20088(18) -0.0098(2) 0.0405(6) Uani 1 1 d . . . . .
C1 C 0.5649(2) 0.3899(2) 0.2146(2) 0.0249(6) Uani 1 1 d . . . . .
C2 C 0.6109(2) 0.3483(2) 0.2857(2) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.7330(3) 0.3684(2) 0.3378(3) 0.0289(7) Uani 1 1 d . . . . .
C4 C 0.8009(3) 0.4256(3) 0.3176(3) 0.0413(9) Uani 1 1 d . . . . .
H4 H 0.8821 0.4388 0.3534 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7536(3) 0.4641(3) 0.2465(3) 0.0446(9) Uani 1 1 d . . . . .
H5 H 0.8017 0.5029 0.2334 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6349(3) 0.4453(3) 0.1946(3) 0.0355(8) Uani 1 1 d . . . . .
H6 H 0.6016 0.4707 0.1450 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7826(2) 0.3233(3) 0.4101(3) 0.0305(7) Uani 1 1 d . . . . .
C8 C 0.7482(3) 0.2156(3) 0.3670(3) 0.0351(8) Uani 1 1 d . . . . .
C9 C 0.7898(3) 0.1719(3) 0.4338(3) 0.0429(9) Uani 1 1 d . . . . .
C10 C 0.8690(3) 0.2375(3) 0.5487(3) 0.0467(9) Uani 1 1 d . . . . .
C11 C 0.9057(3) 0.3441(3) 0.5945(3) 0.0427(9) Uani 1 1 d . . . . .
C12 C 0.8634(3) 0.3859(3) 0.5258(3) 0.0362(8) Uani 1 1 d . . . . .
C13 C 0.4007(2) 0.4896(2) 0.2513(2) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.3790(2) 0.5054(2) 0.3414(2) 0.0263(6) Uani 1 1 d . . . . .
C15 C 0.3746(3) 0.6031(3) 0.4133(3) 0.0371(8) Uani 1 1 d . . . . .
H15 H 0.3593 0.6131 0.4740 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3926(3) 0.6851(3) 0.3953(3) 0.0475(9) Uani 1 1 d . . . . .
H16 H 0.3881 0.7516 0.4434 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4172(4) 0.6737(3) 0.3089(3) 0.0480(10) Uani 1 1 d . . . . .
H17 H 0.4301 0.7314 0.2981 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4226(3) 0.5762(3) 0.2387(3) 0.0338(7) Uani 1 1 d . . . . .
C19 C 0.3478(3) 0.4350(3) 0.4500(3) 0.0353(8) Uani 1 1 d . . . . .
H19A H 0.3480 0.3714 0.4554 0.053 Uiso 1 1 calc R U . . .
H19B H 0.2731 0.4467 0.4374 0.053 Uiso 1 1 calc R U . . .
H19C H 0.4099 0.4969 0.5215 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4832(5) 0.6431(3) 0.1407(4) 0.0751(16) Uani 1 1 d . . . . .
H20A H 0.5124 0.6199 0.0854 0.113 Uiso 1 1 calc R U . . .
H20B H 0.5445 0.7023 0.2152 0.113 Uiso 1 1 calc R U . . .
H20C H 0.4169 0.6665 0.1133 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3330(3) 0.3183(2) 0.0131(2) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.2413(3) 0.3509(3) -0.0357(3) 0.0343(8) Uani 1 1 d . . . . .
C23 C 0.1786(3) 0.3054(3) -0.1543(3) 0.0469(9) Uani 1 1 d . . . . .
H23 H 0.1188 0.3302 -0.1862 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2045(3) 0.2248(3) -0.2237(3) 0.0536(11) Uani 1 1 d . . . . .
H24 H 0.1624 0.1945 -0.3043 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2889(3) 0.1863(3) -0.1810(3) 0.0468(10) Uani 1 1 d . . . . .
H25 H 0.3036 0.1284 -0.2312 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3530(3) 0.2333(3) -0.0626(3) 0.0319(7) Uani 1 1 d . . . . .
C27 C 0.1501(4) 0.4857(4) -0.0003(4) 0.0674(14) Uani 1 1 d . . . . .
H27A H 0.1538 0.5476 0.0658 0.101 Uiso 1 1 calc R U . . .
H27B H 0.0692 0.4413 -0.0554 0.101 Uiso 1 1 calc R U . . .
H27C H 0.1839 0.5098 -0.0371 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4628(4) 0.1121(3) -0.0785(4) 0.0586(11) Uani 1 1 d . . . . .
H28A H 0.5256 0.0988 -0.0287 0.088 Uiso 1 1 calc R U . . .
H28B H 0.4861 0.1271 -0.1268 0.088 Uiso 1 1 calc R U . . .
H28C H 0.3935 0.0493 -0.1272 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3735(3) 0.0998(3) 0.1793(3) 0.0372(8) Uani 1 1 d . . . . .
H29 H 0.4531 0.0946 0.2095 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3452(3) 0.1475(3) 0.2655(3) 0.0346(8) Uani 1 1 d . . . . .
H30 H 0.4065 0.1668 0.3428 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2234(3) 0.1305(3) 0.2509(3) 0.0474(10) Uani 1 1 d . . . . .
H31A H 0.2274 0.1579 0.3268 0.057 Uiso 1 1 calc R U . . .
H31B H 0.1796 0.0535 0.2024 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1603(3) 0.1895(3) 0.1937(3) 0.0394(8) Uani 1 1 d . . . . .
H32A H 0.0769 0.1480 0.1438 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1678 0.2598 0.2542 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2097(2) 0.2053(2) 0.1218(3) 0.0272(7) Uani 1 1 d . . . . .
H33 H 0.1896 0.2657 0.1140 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1616(3) 0.1089(3) 0.0019(3) 0.0383(8) Uani 1 1 d . . . . .
H34A H 0.0785 0.0980 -0.0424 0.046 Uiso 1 1 calc R U . . .
H34B H 0.2014 0.1242 -0.0365 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1739(3) 0.0066(3) -0.0026(3) 0.0486(10) Uani 1 1 d . . . . .
H35A H 0.1335 -0.0100 0.0348 0.058 Uiso 1 1 calc R U . . .
H35B H 0.1365 -0.0524 -0.0837 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2978(3) 0.0142(3) 0.0560(3) 0.0463(9) Uani 1 1 d . . . . .
H36A H 0.3338 0.0227 0.0118 0.056 Uiso 1 1 calc R U . . .
H36B H 0.2993 -0.0549 0.0500 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2537(3) 0.7948(3) 0.1106(3) 0.0728(13) Uani 1 1 d D U . . .
H37 H 0.3330 0.8328 0.1656 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1712(4) 0.7983(3) 0.1464(3) 0.0866(16) Uani 1 1 d D U . . .
H38 H 0.1935 0.8387 0.2257 0.104 Uiso 1 1 calc R U . . .
C39 C 0.0566(4) 0.7428(3) 0.0662(4) 0.0940(17) Uani 1 1 d D U . . .
H39 H -0.0004 0.7450 0.0903 0.113 Uiso 1 1 calc R U . . .
C40 C 0.0241(3) 0.6841(3) -0.0487(4) 0.0967(18) Uani 1 1 d D U . . .
H40 H -0.0552 0.6458 -0.1036 0.116 Uiso 1 1 calc R U . . .
C41 C 0.1057(3) 0.6807(3) -0.0845(3) 0.0777(14) Uani 1 1 d D U . . .
H41 H 0.0829 0.6403 -0.1639 0.093 Uiso 1 1 calc R U . . .
C42 C 0.2211(3) 0.7362(3) -0.0045(4) 0.0675(12) Uani 1 1 d D U . . .
H42 H 0.2778 0.7340 -0.0290 0.081 Uiso 1 1 calc R U . . .
C43A C 0.9954(15) 0.7984(10) 0.6450(16) 0.070(4) Uani 0.503(15) 1 d D U P A 1
H43A H 1.0370 0.7705 0.6891 0.084 Uiso 0.503(15) 1 calc R U P A 1
C44A C 0.8947(14) 0.7328(8) 0.5429(13) 0.071(3) Uani 0.503(15) 1 d D U P A 1
H44A H 0.8736 0.6579 0.5097 0.086 Uiso 0.503(15) 1 calc R U P A 1
C45A C 0.8243(9) 0.7760(12) 0.4887(10) 0.077(4) Uani 0.503(15) 1 d D U P A 1
H45A H 0.7500 0.7323 0.4243 0.093 Uiso 0.503(15) 1 calc R U P A 1
C46A C 0.8629(12) 0.8831(12) 0.5290(12) 0.080(4) Uani 0.503(15) 1 d D U P A 1
H46A H 0.8166 0.9125 0.4898 0.096 Uiso 0.503(15) 1 calc R U P A 1
C47A C 0.9683(13) 0.9476(8) 0.6258(11) 0.070(3) Uani 0.503(15) 1 d D U P A 1
H47A H 0.9947 1.0212 0.6532 0.083 Uiso 0.503(15) 1 calc R U P A 1
C48A C 1.0354(11) 0.9046(8) 0.6827(11) 0.072(3) Uani 0.503(15) 1 d D U P A 1
H48A H 1.1091 0.9482 0.7480 0.086 Uiso 0.503(15) 1 calc R U P A 1
C43B C 1.0049(14) 0.8155(12) 0.6477(18) 0.078(4) Uani 0.497(15) 1 d D U P A 2
H43B H 1.0724 0.8107 0.6980 0.094 Uiso 0.497(15) 1 calc R U P A 2
C44B C 0.9119(12) 0.7250(8) 0.5609(13) 0.067(3) Uani 0.497(15) 1 d D U P A 2
H44B H 0.9114 0.6594 0.5574 0.080 Uiso 0.497(15) 1 calc R U P A 2
C45B C 0.8195(9) 0.7292(8) 0.4788(8) 0.067(3) Uani 0.497(15) 1 d D U P A 2
H45B H 0.7597 0.6656 0.4143 0.080 Uiso 0.497(15) 1 calc R U P A 2
C46B C 0.8149(11) 0.8265(10) 0.4913(9) 0.068(3) Uani 0.497(15) 1 d D U P A 2
H46B H 0.7490 0.8308 0.4385 0.081 Uiso 0.497(15) 1 calc R U P A 2
C47B C 0.9063(14) 0.9178(8) 0.5809(12) 0.074(3) Uani 0.497(15) 1 d D U P A 2
H47B H 0.9050 0.9843 0.5870 0.088 Uiso 0.497(15) 1 calc R U P A 2
C48B C 0.9993(12) 0.9130(9) 0.6614(13) 0.084(4) Uani 0.497(15) 1 d D U P A 2
H48B H 1.0593 0.9764 0.7260 0.101 Uiso 0.497(15) 1 calc R U P A 2
C49 C 0.5833(4) 0.9655(4) 0.5518(4) 0.0867(17) Uani 1 1 d D U . . .
H49 H 0.6418 0.9423 0.5885 0.104 Uiso 1 1 calc R U . . .
C50 C 0.5828(4) 0.9811(4) 0.4674(4) 0.0826(16) Uani 1 1 d D U . . .
H50 H 0.6399 0.9670 0.4441 0.099 Uiso 1 1 calc R U . . .
C51 C 0.5004(4) 1.0168(4) 0.4169(4) 0.0771(15) Uani 1 1 d D U . . .
H51 H 0.5012 1.0294 0.3597 0.093 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
C33 Ni1 O1 178.86(11) . .
C33 Ni1 C29 92.01(13) . .
O1 Ni1 C29 89.03(11) . .
C33 Ni1 C30 85.66(13) . .
O1 Ni1 C30 95.43(11) . .
C29 Ni1 C30 39.28(14) . .
C33 Ni1 P1 94.07(9) . .
O1 Ni1 P1 84.83(6) . .
C29 Ni1 P1 142.28(11) . .
C30 Ni1 P1 178.43(10) . .
C1 P1 C21 111.42(13) . .
C1 P1 C13 102.76(14) . .
C21 P1 C13 110.65(14) . .
C1 P1 Ni1 100.84(10) . .
C21 P1 Ni1 118.06(10) . .
C13 P1 Ni1 111.63(10) . .
C2 O1 Ni1 119.13(18) . .
C14 O2 C19 117.5(2) . .
C18 O3 C20 119.0(3) . .
C22 O4 C27 118.0(3) . .
C26 O5 C28 119.0(3) . .
C6 C1 C2 121.4(3) . .
C6 C1 P1 128.6(2) . .
C2 C1 P1 109.9(2) . .
O1 C2 C1 122.4(3) . .
O1 C2 C3 120.5(3) . .
C1 C2 C3 117.0(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 C7 121.9(3) . .
C2 C3 C7 117.9(3) . .
C3 C4 C5 121.7(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 119.2(3) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C1 C6 C5 120.5(3) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C12 115.3(3) . .
C8 C7 C3 121.7(3) . .
C12 C7 C3 123.0(3) . .
F1 C8 C7 119.9(3) . .
F1 C8 C9 117.3(3) . .
C7 C8 C9 122.8(3) . .
F2 C9 C10 120.1(3) . .
F2 C9 C8 120.2(3) . .
C10 C9 C8 119.7(3) . .
F3 C10 C11 120.9(3) . .
F3 C10 C9 119.6(4) . .
C11 C10 C9 119.4(3) . .
F4 C11 C10 119.9(3) . .
F4 C11 C12 120.2(3) . .
C10 C11 C12 119.9(3) . .
F5 C12 C11 117.1(3) . .
F5 C12 C7 120.0(3) . .
C11 C12 C7 122.9(3) . .
C18 C13 C14 118.1(3) . .
C18 C13 P1 122.7(2) . .
C14 C13 P1 119.0(2) . .
O2 C14 C15 123.0(3) . .
O2 C14 C13 116.0(3) . .
C15 C14 C13 121.0(3) . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 121.9(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 118.5(3) . .
C18 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
O3 C18 C17 123.4(3) . .
O3 C18 C13 115.1(3) . .
C17 C18 C13 121.4(3) . .
O2 C19 H19A 109.5 . .
O2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 H20A 109.5 . .
O3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 116.9(3) . .
C26 C21 P1 117.1(2) . .
C22 C21 P1 125.2(2) . .
O4 C22 C23 122.0(3) . .
O4 C22 C21 116.6(3) . .
C23 C22 C21 121.3(3) . .
C24 C23 C22 118.9(4) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 122.2(3) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C24 C25 C26 118.7(4) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
O5 C26 C25 124.1(3) . .
O5 C26 C21 114.1(3) . .
C25 C26 C21 121.8(3) . .
O4 C27 H27A 109.5 . .
O4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 H28A 109.5 . .
O5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C36 129.6(3) . .
C30 C29 Ni1 71.06(19) . .
C36 C29 Ni1 114.7(2) . .
C30 C29 H29 111.5 . .
C36 C29 H29 111.5 . .
Ni1 C29 H29 111.5 . .
C29 C30 C31 125.9(3) . .
C29 C30 Ni1 69.66(18) . .
C31 C30 Ni1 109.6(2) . .
C29 C30 H30 114.2 . .
C31 C30 H30 114.2 . .
Ni1 C30 H30 114.2 . .
C30 C31 C32 110.1(3) . .
C30 C31 H31A 109.6 . .
C32 C31 H31A 109.7 . .
C30 C31 H31B 109.7 . .
C32 C31 H31B 109.6 . .
H31A C31 H31B 108.2 . .
C33 C32 C31 112.0(3) . .
C33 C32 H32A 109.2 . .
C31 C32 H32A 109.2 . .
C33 C32 H32B 109.2 . .
C31 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 113.9(3) . .
C34 C33 Ni1 113.9(2) . .
C32 C33 Ni1 105.5(2) . .
C34 C33 H33 107.7 . .
C32 C33 H33 107.7 . .
Ni1 C33 H33 107.7 . .
C35 C34 C33 114.8(3) . .
C35 C34 H34A 108.6 . .
C33 C34 H34A 108.6 . .
C35 C34 H34B 108.6 . .
C33 C34 H34B 108.6 . .
H34A C34 H34B 107.5 . .
C36 C35 C34 111.9(3) . .
C36 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 C29 119.1(3) . .
C35 C36 H36A 107.5 . .
C29 C36 H36A 107.5 . .
C35 C36 H36B 107.5 . .
C29 C36 H36B 107.5 . .
H36A C36 H36B 107.0 . .
C42 C37 C38 120.13(19) . .
C42 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 119.5(2) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C38 C39 C40 120.31(19) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C41 C40 C39 120.29(19) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 119.85(19) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C37 C42 C41 119.9(2) . .
C37 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C44A C43A C48A 119.5(6) . .
C44A C43A H43A 120.2 . .
C48A C43A H43A 120.2 . .
C43A C44A C45A 120.1(5) . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C45A C44A 119.4(5) . .
C46A C45A H45A 120.3 . .
C44A C45A H45A 120.3 . .
C47A C46A C45A 120.4(6) . .
C47A C46A H46A 119.8 . .
C45A C46A H46A 119.8 . .
C46A C47A C48A 119.7(6) . .
C46A C47A H47A 120.2 . .
C48A C47A H47A 120.2 . .
C43A C48A C47A 120.1(5) . .
C43A C48A H48A 119.9 . .
C47A C48A H48A 119.9 . .
C44B C43B C48B 119.7(6) . .
C44B C43B H43B 120.1 . .
C48B C43B H43B 120.1 . .
C43B C44B C45B 120.4(5) . .
C43B C44B H44B 119.8 . .
C45B C44B H44B 119.8 . .
C46B C45B C44B 119.4(5) . .
C46B C45B H45B 120.3 . .
C44B C45B H45B 120.3 . .
C45B C46B C47B 119.9(6) . .
C45B C46B H46B 120.1 . .
C47B C46B H46B 120.1 . .
C48B C47B C46B 120.4(6) . .
C48B C47B H47B 119.8 . .
C46B C47B H47B 119.8 . .
C47B C48B C43B 119.6(5) . .
C47B C48B H48B 120.2 . .
C43B C48B H48B 120.2 . .
C51 C49 C50 119.91(15) 2_676 .
C51 C49 H49 120.0 2_676 .
C50 C49 H49 120.0 . .
C51 C50 C49 119.90(14) . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C49 120.17(15) . 2_676
C50 C51 H51 119.9 . .
C49 C51 H51 119.9 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C33 1.954(3) .
Ni1 O1 1.966(2) .
Ni1 C29 2.037(3) .
Ni1 C30 2.055(3) .
Ni1 P1 2.1757(8) .
P1 C1 1.809(3) .
P1 C21 1.811(3) .
P1 C13 1.813(3) .
F1 C8 1.345(4) .
F2 C9 1.344(4) .
F3 C10 1.343(4) .
F4 C11 1.348(4) .
F5 C12 1.349(4) .
O1 C2 1.301(3) .
O2 C14 1.372(4) .
O2 C19 1.440(3) .
O3 C18 1.362(4) .
O3 C20 1.429(4) .
O4 C22 1.357(4) .
O4 C27 1.438(4) .
O5 C26 1.368(4) .
O5 C28 1.420(4) .
C1 C6 1.383(4) .
C1 C2 1.419(4) .
C2 C3 1.428(4) .
C3 C4 1.383(5) .
C3 C7 1.483(4) .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.390(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.377(5) .
C7 C12 1.388(4) .
C8 C9 1.385(5) .
C9 C10 1.379(5) .
C10 C11 1.355(5) .
C11 C12 1.385(5) .
C13 C18 1.399(4) .
C13 C14 1.399(4) .
C14 C15 1.388(4) .
C15 C16 1.375(5) .
C15 H15 0.9500 .
C16 C17 1.386(5) .
C16 H16 0.9500 .
C17 C18 1.384(5) .
C17 H17 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.398(4) .
C21 C22 1.403(4) .
C22 C23 1.395(5) .
C23 C24 1.365(6) .
C23 H23 0.9500 .
C24 C25 1.367(6) .
C24 H24 0.9500 .
C25 C26 1.392(5) .
C25 H25 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.375(5) .
C29 C36 1.497(5) .
C29 H29 1.0000 .
C30 C31 1.522(5) .
C30 H30 1.0000 .
C31 C32 1.558(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.535(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.518(4) .
C33 H33 1.0000 .
C34 C35 1.515(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.494(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.378(3) .
C37 C38 1.385(3) .
C37 H37 0.9500 .
C38 C39 1.376(3) .
C38 H38 0.9500 .
C39 C40 1.376(3) .
C39 H39 0.9500 .
C40 C41 1.372(3) .
C40 H40 0.9500 .
C41 C42 1.383(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43A C44A 1.379(4) .
C43A C48A 1.379(4) .
C43A H43A 0.9500 .
C44A C45A 1.382(4) .
C44A H44A 0.9500 .
C45A C46A 1.381(4) .
C45A H45A 0.9500 .
C46A C47A 1.379(4) .
C46A H46A 0.9500 .
C47A C48A 1.382(4) .
C47A H47A 0.9500 .
C48A H48A 0.9500 .
C43B C44B 1.378(4) .
C43B C48B 1.381(4) .
C43B H43B 0.9500 .
C44B C45B 1.382(4) .
C44B H44B 0.9500 .
C45B C46B 1.380(4) .
C45B H45B 0.9500 .
C46B C47B 1.383(4) .
C46B H46B 0.9500 .
C47B C48B 1.378(4) .
C47B H47B 0.9500 .
C48B H48B 0.9500 .
C49 C51 1.364(3) 2_676
C49 C50 1.369(4) .
C49 H49 0.9500 .
C50 C51 1.364(4) .
C50 H50 0.9500 .
C51 C49 1.364(3) 2_676
C51 H51 0.9500 .
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
_geom_torsion_site_symmetry_4
C21 P1 C1 C6 44.5(3) . .
C13 P1 C1 C6 -74.0(3) . .
Ni1 P1 C1 C6 170.7(3) . .
C21 P1 C1 C2 -137.2(2) . .
C13 P1 C1 C2 104.3(2) . .
Ni1 P1 C1 C2 -11.1(2) . .
Ni1 O1 C2 C1 13.1(4) . .
Ni1 O1 C2 C3 -169.6(2) . .
C6 C1 C2 O1 178.9(3) . .
P1 C1 C2 O1 0.4(4) . .
C6 C1 C2 C3 1.4(4) . .
P1 C1 C2 C3 -177.0(2) . .
O1 C2 C3 C4 -177.8(3) . .
C1 C2 C3 C4 -0.3(4) . .
O1 C2 C3 C7 4.0(4) . .
C1 C2 C3 C7 -178.5(3) . .
C2 C3 C4 C5 -0.5(5) . .
C7 C3 C4 C5 177.6(3) . .
C3 C4 C5 C6 0.4(6) . .
C2 C1 C6 C5 -1.7(5) . .
P1 C1 C6 C5 176.4(3) . .
C4 C5 C6 C1 0.7(5) . .
C4 C3 C7 C8 -119.4(4) . .
C2 C3 C7 C8 58.8(4) . .
C4 C3 C7 C12 62.7(4) . .
C2 C3 C7 C12 -119.2(3) . .
C12 C7 C8 F1 -176.5(3) . .
C3 C7 C8 F1 5.4(5) . .
C12 C7 C8 C9 0.6(5) . .
C3 C7 C8 C9 -177.5(3) . .
F1 C8 C9 F2 -1.7(5) . .
C7 C8 C9 F2 -178.8(3) . .
F1 C8 C9 C10 177.3(3) . .
C7 C8 C9 C10 0.1(6) . .
F2 C9 C10 F3 -1.1(6) . .
C8 C9 C10 F3 179.9(3) . .
F2 C9 C10 C11 178.5(3) . .
C8 C9 C10 C11 -0.5(6) . .
F3 C10 C11 F4 -1.3(6) . .
C9 C10 C11 F4 179.1(3) . .
F3 C10 C11 C12 179.7(3) . .
C9 C10 C11 C12 0.1(6) . .
F4 C11 C12 F5 0.0(5) . .
C10 C11 C12 F5 179.0(3) . .
F4 C11 C12 C7 -178.3(3) . .
C10 C11 C12 C7 0.7(5) . .
C8 C7 C12 F5 -179.3(3) . .
C3 C7 C12 F5 -1.2(5) . .
C8 C7 C12 C11 -1.0(5) . .
C3 C7 C12 C11 177.0(3) . .
C1 P1 C13 C18 70.3(3) . .
C21 P1 C13 C18 -48.8(3) . .
Ni1 P1 C13 C18 177.5(2) . .
C1 P1 C13 C14 -104.6(2) . .
C21 P1 C13 C14 136.4(2) . .
Ni1 P1 C13 C14 2.7(3) . .
C19 O2 C14 C15 -0.4(4) . .
C19 O2 C14 C13 177.8(3) . .
C18 C13 C14 O2 -175.5(3) . .
P1 C13 C14 O2 -0.5(4) . .
C18 C13 C14 C15 2.6(4) . .
P1 C13 C14 C15 177.7(2) . .
O2 C14 C15 C16 177.7(3) . .
C13 C14 C15 C16 -0.4(5) . .
C14 C15 C16 C17 -1.3(6) . .
C15 C16 C17 C18 0.5(6) . .
C20 O3 C18 C17 6.9(5) . .
C20 O3 C18 C13 -173.7(3) . .
C16 C17 C18 O3 -178.8(3) . .
C16 C17 C18 C13 1.8(6) . .
C14 C13 C18 O3 177.2(3) . .
P1 C13 C18 O3 2.3(4) . .
C14 C13 C18 C17 -3.4(5) . .
P1 C13 C18 C17 -178.2(3) . .
C1 P1 C21 C26 53.1(3) . .
C13 P1 C21 C26 166.7(2) . .
Ni1 P1 C21 C26 -62.9(3) . .
C1 P1 C21 C22 -137.8(3) . .
C13 P1 C21 C22 -24.2(3) . .
Ni1 P1 C21 C22 106.2(3) . .
C27 O4 C22 C23 -23.5(5) . .
C27 O4 C22 C21 159.5(3) . .
C26 C21 C22 O4 172.6(3) . .
P1 C21 C22 O4 3.5(4) . .
C26 C21 C22 C23 -4.5(5) . .
P1 C21 C22 C23 -173.6(3) . .
O4 C22 C23 C24 -174.2(3) . .
C21 C22 C23 C24 2.7(5) . .
C22 C23 C24 C25 0.8(6) . .
C23 C24 C25 C26 -2.2(6) . .
C28 O5 C26 C25 -1.6(5) . .
C28 O5 C26 C21 177.3(3) . .
C24 C25 C26 O5 179.0(3) . .
C24 C25 C26 C21 0.1(5) . .
C22 C21 C26 O5 -175.9(3) . .
P1 C21 C26 O5 -5.9(4) . .
C22 C21 C26 C25 3.1(5) . .
P1 C21 C26 C25 173.1(3) . .
C36 C29 C30 C31 -6.8(6) . .
Ni1 C29 C30 C31 100.0(3) . .
C36 C29 C30 Ni1 -106.8(4) . .
C29 C30 C31 C32 -74.4(4) . .
Ni1 C30 C31 C32 4.2(4) . .
C30 C31 C32 C33 25.0(4) . .
C31 C32 C33 C34 82.6(3) . .
C31 C32 C33 Ni1 -43.1(3) . .
C32 C33 C34 C35 -54.8(4) . .
Ni1 C33 C34 C35 66.3(3) . .
C33 C34 C35 C36 -62.1(4) . .
C34 C35 C36 C29 57.3(5) . .
C30 C29 C36 C35 30.6(5) . .
Ni1 C29 C36 C35 -54.6(4) . .
C42 C37 C38 C39 0.1(2) . .
C37 C38 C39 C40 0.1(2) . .
C38 C39 C40 C41 -0.2(2) . .
C39 C40 C41 C42 0.2(2) . .
C38 C37 C42 C41 -0.1(2) . .
C40 C41 C42 C37 -0.1(2) . .
C48A C43A C44A C45A -11(4) . .
C43A C44A C45A C46A 9(3) . .
C44A C45A C46A C47A -3(2) . .
C45A C46A C47A C48A 0(2) . .
C44A C43A C48A C47A 8(3) . .
C46A C47A C48A C43A -2(2) . .
C48B C43B C44B C45B 8(4) . .
C43B C44B C45B C46B -7(3) . .
C44B C45B C46B C47B 4.7(18) . .
C45B C46B C47B C48B -3.5(19) . .
C46B C47B C48B C43B 5(3) . .
C44B C43B C48B C47B -7(4) . .
C51 C49 C50 C51 1.6(9) 2_676 .
C49 C50 C51 C49 -1.6(9) . 2_676
