#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031735.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_7031735
loop_
_publ_author_name
'Freund, Robert R. A.'
'Görls, Helmar'
'Langer, Jens'
_publ_section_title
;
 Nickelalactones with an allyl subunit - the effect of penta-coordination
 on structures and stability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13988
_journal_page_last               14000
_journal_paper_doi               10.1039/c4dt01863j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C32 H58 Ni P2), C4 H8 O'
_chemical_formula_sum            'C34 H62 Ni O0.5 P2'
_chemical_formula_weight         599.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.923(1)
_cell_angle_beta                 106.776(1)
_cell_angle_gamma                101.793(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5810(2)
_cell_length_b                   12.3040(2)
_cell_length_c                   13.7385(2)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.08
_cell_volume                     1638.94(5)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11318
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0606
_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)+(0.1288P)²+1.9073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                6759
_reflns_number_total             7307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01863j2.cif
_cod_data_source_block           FO5266
_cod_depositor_comments
'Adding full bibliography for 7031730--7031737.cif.'
_cod_original_formula_sum        'C34 H62 Ni O0.50 P2'
_cod_database_code               7031735
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {60e0c720-2cfd-4cbd-87e9-f16964fc2f62}
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.81176(3) 0.74639(3) 0.81234(2) 0.01365(14) Uani 1 1 d .
P1 P 0.78176(7) 0.83344(6) 0.68612(5) 0.01413(17) Uani 1 1 d .
P2 P 0.81972(7) 0.59565(6) 0.71591(5) 0.01330(17) Uani 1 1 d .
C1 C 0.8332(4) 0.8535(3) 0.9386(2) 0.0239(6) Uani 1 1 d .
C2 C 0.8573(3) 0.7486(3) 0.9652(2) 0.0218(6) Uani 1 1 d .
C3 C 0.7495(3) 0.6680(3) 0.9870(2) 0.0253(6) Uani 1 1 d .
C4 C 0.7752(5) 0.5866(3) 1.0398(3) 0.0377(8) Uani 1 1 d .
C5 C 1.0029(3) 0.7438(3) 1.0138(2) 0.0336(7) Uani 1 1 d .
H5A H 1.0263 0.7587 1.0896 0.050 Uiso 1 1 calc R
H5B H 1.0644 0.8013 0.9943 0.050 Uiso 1 1 calc R
H5C H 1.0125 0.6683 0.9890 0.050 Uiso 1 1 calc R
C6 C 0.6060(4) 0.6810(3) 0.9512(3) 0.0342(7) Uani 1 1 d .
H6A H 0.5428 0.6138 0.9570 0.051 Uiso 1 1 calc R
H6B H 0.5816 0.6889 0.8786 0.051 Uiso 1 1 calc R
H6C H 0.6001 0.7487 0.9946 0.051 Uiso 1 1 calc R
C7 C 0.8055(3) 0.7427(2) 0.5757(2) 0.0168(5) Uani 1 1 d .
H7A H 0.7487 0.7550 0.5091 0.020 Uiso 1 1 calc R
H7B H 0.9023 0.7644 0.5791 0.020 Uiso 1 1 calc R
C8 C 0.7648(3) 0.6167(2) 0.5800(2) 0.0178(5) Uani 1 1 d .
H8A H 0.8073 0.5730 0.5383 0.021 Uiso 1 1 calc R
H8B H 0.6644 0.5872 0.5490 0.021 Uiso 1 1 calc R
C9 C 0.9897(3) 0.5661(2) 0.7352(2) 0.0162(5) Uani 1 1 d .
H9A H 1.0132 0.5392 0.8020 0.019 Uiso 1 1 calc R
C10 C 1.1018(3) 0.6739(2) 0.7507(2) 0.0209(6) Uani 1 1 d .
H10A H 1.0859 0.7026 0.6855 0.025 Uiso 1 1 calc R
H10B H 1.0990 0.7334 0.8059 0.025 Uiso 1 1 calc R
C11 C 1.2422(3) 0.6487(3) 0.7814(3) 0.0260(6) Uani 1 1 d .
H11A H 1.3136 0.7185 0.7896 0.031 Uiso 1 1 calc R
H11B H 1.2605 0.6248 0.8490 0.031 Uiso 1 1 calc R
C12 C 1.2485(3) 0.5550(3) 0.6989(3) 0.0299(7) Uani 1 1 d .
H12A H 1.3385 0.5378 0.7219 0.036 Uiso 1 1 calc R
H12B H 1.2390 0.5819 0.6331 0.036 Uiso 1 1 calc R
C13 C 1.1356(3) 0.4469(2) 0.6798(2) 0.0220(6) Uani 1 1 d .
H13A H 1.1518 0.4145 0.7430 0.026 Uiso 1 1 calc R
H13B H 1.1379 0.3901 0.6222 0.026 Uiso 1 1 calc R
C14 C 0.9946(3) 0.4717(2) 0.6521(2) 0.0193(5) Uani 1 1 d .
H14A H 0.9735 0.4948 0.5842 0.023 Uiso 1 1 calc R
H14B H 0.9243 0.4017 0.6454 0.023 Uiso 1 1 calc R
C15 C 0.7099(3) 0.4529(2) 0.7052(2) 0.0161(5) Uani 1 1 d .
H15A H 0.7063 0.4014 0.6409 0.019 Uiso 1 1 calc R
C16 C 0.7691(3) 0.4033(2) 0.7995(2) 0.0225(6) Uani 1 1 d .
H16A H 0.7863 0.4594 0.8639 0.027 Uiso 1 1 calc R
H16B H 0.8577 0.3894 0.7986 0.027 Uiso 1 1 calc R
C17 C 0.6734(3) 0.2918(3) 0.8008(3) 0.0291(7) Uani 1 1 d .
H17A H 0.6654 0.2326 0.7412 0.035 Uiso 1 1 calc R
H17B H 0.7129 0.2662 0.8655 0.035 Uiso 1 1 calc R
C18 C 0.5321(3) 0.3066(3) 0.7946(3) 0.0270(6) Uani 1 1 d .
H18A H 0.5387 0.3620 0.8566 0.032 Uiso 1 1 calc R
H18B H 0.4716 0.2332 0.7934 0.032 Uiso 1 1 calc R
C19 C 0.4723(3) 0.3489(3) 0.6964(3) 0.0244(6) Uani 1 1 d .
H19A H 0.3806 0.3589 0.6926 0.029 Uiso 1 1 calc R
H19B H 0.4621 0.2919 0.6344 0.029 Uiso 1 1 calc R
C20 C 0.5651(3) 0.4619(2) 0.6965(2) 0.0219(6) Uani 1 1 d .
H20A H 0.5692 0.5200 0.7557 0.026 Uiso 1 1 calc R
H20B H 0.5255 0.4870 0.6316 0.026 Uiso 1 1 calc R
C21 C 0.9040(3) 0.9728(2) 0.7057(2) 0.0166(5) Uani 1 1 d .
H21A H 0.8840 1.0269 0.7571 0.020 Uiso 1 1 calc R
C22 C 0.8905(3) 1.0244(3) 0.6095(2) 0.0248(6) Uani 1 1 d .
H22A H 0.7959 1.0313 0.5808 0.030 Uiso 1 1 calc R
H22B H 0.9086 0.9734 0.5557 0.030 Uiso 1 1 calc R
C23 C 0.9907(3) 1.1420(3) 0.6353(3) 0.0292(7) Uani 1 1 d .
H23A H 0.9836 1.1709 0.5706 0.035 Uiso 1 1 calc R
H23B H 0.9660 1.1954 0.6829 0.035 Uiso 1 1 calc R
C24 C 1.1371(3) 1.1370(3) 0.6858(2) 0.0248(6) Uani 1 1 d .
H24A H 1.1654 1.0905 0.6352 0.030 Uiso 1 1 calc R
H24B H 1.1985 1.2146 0.7056 0.030 Uiso 1 1 calc R
C25 C 1.1509(3) 1.0859(3) 0.7819(2) 0.0230(6) Uani 1 1 d .
H25A H 1.1320 1.1367 0.8354 0.028 Uiso 1 1 calc R
H25B H 1.2458 1.0798 0.8109 0.028 Uiso 1 1 calc R
C26 C 1.0521(3) 0.9684(2) 0.7562(2) 0.0202(5) Uani 1 1 d .
H26A H 1.0601 0.9391 0.8207 0.024 Uiso 1 1 calc R
H26B H 1.0770 0.9155 0.7082 0.024 Uiso 1 1 calc R
C27 C 0.6145(3) 0.8631(2) 0.6249(2) 0.0166(5) Uani 1 1 d .
H27A H 0.6176 0.8912 0.5605 0.020 Uiso 1 1 calc R
C28 C 0.4959(3) 0.7561(2) 0.5936(2) 0.0210(6) Uani 1 1 d .
H28A H 0.4936 0.7247 0.6559 0.025 Uiso 1 1 calc R
H28B H 0.5104 0.6980 0.5435 0.025 Uiso 1 1 calc R
C29 C 0.3590(3) 0.7826(3) 0.5443(2) 0.0241(6) Uani 1 1 d .
H29A H 0.3583 0.8074 0.4786 0.029 Uiso 1 1 calc R
H29B H 0.2841 0.7128 0.5274 0.029 Uiso 1 1 calc R
C30 C 0.3342(3) 0.8751(3) 0.6167(2) 0.0240(6) Uani 1 1 d .
H30A H 0.2480 0.8933 0.5810 0.029 Uiso 1 1 calc R
H30B H 0.3248 0.8472 0.6792 0.029 Uiso 1 1 calc R
C31 C 0.4514(3) 0.9818(3) 0.6495(2) 0.0261(6) Uani 1 1 d .
H31A H 0.4360 1.0385 0.7005 0.031 Uiso 1 1 calc R
H31B H 0.4534 1.0148 0.5881 0.031 Uiso 1 1 calc R
C32 C 0.5895(3) 0.9564(3) 0.6983(2) 0.0222(6) Uani 1 1 d .
H32A H 0.5915 0.9319 0.7643 0.027 Uiso 1 1 calc R
H32B H 0.6637 1.0265 0.7145 0.027 Uiso 1 1 calc R
O1T O 1.4823(8) 1.0515(7) 0.9075(6) 0.0611(18) Uani 0.50 1 d P
C1T C 1.5724(11) 1.0705(8) 0.9763(8) 0.109(3) Uani 1 1 d .
H1TA H 1.6202 1.1510 0.9845 0.130 Uiso 1 1 calc R
H1TB H 1.6327 1.0248 0.9588 0.130 Uiso 1 1 calc R
C2T C 1.4315(6) 0.9444(4) 0.9175(4) 0.0617(14) Uani 1 1 d .
H2TA H 1.4855 0.8973 0.8974 0.074 Uiso 1 1 d R
H2TB H 1.3408 0.9170 0.8685 0.074 Uiso 1 1 d R
H1B H 0.750(4) 0.872(3) 0.935(3) 0.021(9) Uiso 1 1 d .
H1A H 0.914(4) 0.919(4) 0.960(3) 0.032(10) Uiso 1 1 d .
H4A H 0.695(6) 0.531(5) 1.040(5) 0.072(17) Uiso 1 1 d .
H4B H 0.867(6) 0.581(5) 1.065(4) 0.061(15) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 Ni1 C2 42.60(12) . .
C1 Ni1 P1 108.11(9) . .
C2 Ni1 P1 150.30(9) . .
C1 Ni1 P2 158.87(10) . .
C2 Ni1 P2 116.52(9) . .
P1 Ni1 P2 92.25(3) . .
C21 P1 C27 102.18(12) . .
C21 P1 C7 104.10(12) . .
C27 P1 C7 102.73(12) . .
C21 P1 Ni1 117.38(9) . .
C27 P1 Ni1 121.31(9) . .
C7 P1 Ni1 107.04(9) . .
C15 P2 C9 101.85(12) . .
C15 P2 C8 102.53(12) . .
C9 P2 C8 104.45(12) . .
C15 P2 Ni1 122.35(9) . .
C9 P2 Ni1 117.38(9) . .
C8 P2 Ni1 106.12(9) . .
C2 C1 Ni1 70.75(16) . .
C2 C1 H1B 121(2) . .
Ni1 C1 H1B 110(2) . .
C2 C1 H1A 116(2) . .
Ni1 C1 H1A 115(2) . .
H1B C1 H1A 115(3) . .
C1 C2 C3 119.5(3) . .
C1 C2 C5 118.4(3) . .
C3 C2 C5 117.1(3) . .
C1 C2 Ni1 66.65(16) . .
C3 C2 Ni1 111.5(2) . .
C5 C2 Ni1 111.9(2) . .
C4 C3 C2 122.8(3) . .
C4 C3 C6 119.0(3) . .
C2 C3 C6 118.1(3) . .
C3 C4 H4A 116(3) . .
C3 C4 H4B 118(3) . .
H4A C4 H4B 125(5) . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 P1 110.58(18) . .
C8 C7 H7A 109.5 . .
P1 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
P1 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C7 C8 P2 111.46(18) . .
C7 C8 H8A 109.3 . .
P2 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
P2 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C10 C9 C14 110.5(2) . .
C10 C9 P2 112.10(18) . .
C14 C9 P2 115.29(18) . .
C10 C9 H9A 106.1 . .
C14 C9 H9A 106.1 . .
P2 C9 H9A 106.1 . .
C11 C10 C9 110.2(2) . .
C11 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C12 C11 C10 110.8(3) . .
C12 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 C13 111.4(3) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 111.1(2) . .
C12 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
C12 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C9 C14 C13 111.3(2) . .
C9 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C9 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C20 C15 C16 110.5(2) . .
C20 C15 P2 109.48(18) . .
C16 C15 P2 110.47(18) . .
C20 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
P2 C15 H15A 108.8 . .
C15 C16 C17 112.4(2) . .
C15 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 111.2(3) . .
C18 C17 H17A 109.4 . .
C16 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C17 C18 C19 109.6(3) . .
C17 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
C17 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C18 C19 C20 110.5(2) . .
C18 C19 H19A 109.6 . .
C20 C19 H19A 109.6 . .
C18 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C19 C20 C15 112.1(2) . .
C19 C20 H20A 109.2 . .
C15 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C15 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C26 110.6(2) . .
C22 C21 P1 115.59(19) . .
C26 C21 P1 111.45(18) . .
C22 C21 H21A 106.2 . .
C26 C21 H21A 106.2 . .
P1 C21 H21A 106.2 . .
C21 C22 C23 111.4(2) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 111.3(3) . .
C24 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 111.1(2) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 111.3(2) . .
C24 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 C21 111.2(2) . .
C25 C26 H26A 109.4 . .
C21 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C21 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 C32 110.0(2) . .
C28 C27 P1 111.94(19) . .
C32 C27 P1 110.60(19) . .
C28 C27 H27A 108.1 . .
C32 C27 H27A 108.1 . .
P1 C27 H27A 108.1 . .
C27 C28 C29 111.1(2) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 111.6(2) . .
C30 C29 H29A 109.3 . .
C28 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
C28 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
C31 C30 C29 110.9(2) . .
C31 C30 H30A 109.5 . .
C29 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 108.0 . .
C30 C31 C32 111.6(2) . .
C30 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
C30 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C31 C32 C27 111.5(2) . .
C31 C32 H32A 109.3 . .
C27 C32 H32A 109.3 . .
C31 C32 H32B 109.3 . .
C27 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C1T O1T C2T 95.1(8) . .
O1T C1T C2T 124.1(9) . 2_877
O1T C1T C2T 48.2(7) . .
C2T C1T C2T 89.8(5) 2_877 .
O1T C1T H1TA 106.3 . .
C2T C1T H1TA 106.3 2_877 .
C2T C1T H1TA 154.2 . .
O1T C1T H1TB 106.3 . .
C2T C1T H1TB 106.3 2_877 .
C2T C1T H1TB 87.5 . .
H1TA C1T H1TB 106.4 . .
O1T C2T C1T 117.1(6) . 2_877
O1T C2T C1T 36.7(4) . .
C1T C2T C1T 90.2(5) 2_877 .
O1T C2T H2TA 108.0 . .
C1T C2T H2TA 107.7 2_877 .
C1T C2T H2TA 95.5 . .
O1T C2T H2TB 107.4 . .
C1T C2T H2TB 109.1 2_877 .
C1T C2T H2TB 143.2 . .
H2TA C2T H2TB 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.954(3) .
Ni1 C2 2.009(3) .
Ni1 P1 2.1420(7) .
Ni1 P2 2.1571(7) .
P1 C21 1.857(3) .
P1 C27 1.860(3) .
P1 C7 1.865(3) .
P2 C15 1.859(3) .
P2 C9 1.859(3) .
P2 C8 1.860(3) .
C1 C2 1.440(4) .
C1 H1B 0.95(4) .
C1 H1A 0.99(4) .
C2 C3 1.481(4) .
C2 C5 1.508(4) .
C3 C4 1.341(5) .
C3 C6 1.504(5) .
C4 H4A 0.98(6) .
C4 H4B 0.95(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.536(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.531(4) .
C9 C14 1.533(4) .
C9 H9A 1.0000 .
C10 C11 1.531(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.526(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.529(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.534(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.530(4) .
C15 C16 1.532(4) .
C15 H15A 1.0000 .
C16 C17 1.535(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.523(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.526(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.528(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.527(4) .
C21 C26 1.536(4) .
C21 H21A 1.0000 .
C22 C23 1.536(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.521(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.521(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.529(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.533(4) .
C27 C32 1.538(4) .
C27 H27A 1.0000 .
C28 C29 1.533(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.521(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.520(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.537(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O1T C1T 1.088(11) .
O1T C2T 1.358(9) .
C1T C2T 1.507(9) 2_877
C1T C2T 1.815(13) .
C1T H1TA 0.9900 .
C1T H1TB 0.9900 .
C2T C1T 1.507(9) 2_877
C2T H2TA 0.9600 .
C2T H2TB 0.9600 .
