#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:11:53 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565927.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_1565927
loop_
_publ_author_name
'Luu, Quang H.'
'Li, Junqi'
_publ_section_title
;
 A C-to-O atom-swapping reaction sequence enabled by Ni-catalyzed
 decarbonylation of lactones
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1095
_journal_page_last               1100
_journal_paper_doi               10.1039/D1SC06968C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C39 H58 Ni O P2, C6 H6'
_chemical_formula_sum            'C45 H64 Ni O P2'
_chemical_formula_weight         741.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-10-17 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.437(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0475(15)
_cell_length_b                   18.2763(14)
_cell_length_c                   12.7484(11)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      66.5625
_cell_measurement_theta_min      4.3362
_cell_volume                     2032.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method
'ω and φ scans, narrow frame width, shutterless'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32358
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS (Spek A. L., 2015) was used for an absorption correction and scalling
of observed data
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.372
_refine_ls_abs_structure_details
;

Flack x determined using 3220 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6927
_reflns_number_total             7167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06968c2.cif
_cod_data_source_block           Li005Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565926--1565927.cif.
;
_cod_database_code               1565927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.38774(5) 0.49303(2) 0.29475(3) 0.01928(13) Uani d . . . 1.0 . .
P P1 0.29850(8) 0.57315(4) 0.39400(5) 0.02013(15) Uani d . . . 1.0 . .
P P2 0.15603(7) 0.46100(4) 0.21944(5) 0.02009(15) Uani d . . . 1.0 . .
O O1 0.5874(2) 0.52246(11) 0.37302(17) 0.0292(4) Uani d . . . 1.0 . .
C C1 0.3062(3) 0.67068(15) 0.3571(2) 0.0250(6) Uani d . . . 1.0 . .
H H1 0.24808 0.699743 0.399378 0.03 Uiso calc U . R 1.0 . .
C C2 0.2272(4) 0.68023(16) 0.2354(2) 0.0300(6) Uani d . . . 1.0 . .
H H2A 0.275554 0.647087 0.192768 0.036 Uiso calc U . R 1.0 . .
H H2AB 0.117872 0.666303 0.221116 0.036 Uiso calc U . R 1.0 . .
C C3 0.2382(4) 0.75904(17) 0.1979(3) 0.0345(7) Uani d . . . 1.0 . .
H H3A 0.189251 0.762713 0.118745 0.041 Uiso calc U . R 1.0 . .
H H3AB 0.182432 0.791879 0.235916 0.041 Uiso calc U . R 1.0 . .
C C4 0.4036(4) 0.78296(17) 0.2215(3) 0.0344(7) Uani d . . . 1.0 . .
H H4A 0.40866 0.834131 0.197196 0.041 Uiso calc U . R 1.0 . .
H H4AB 0.458497 0.751614 0.180817 0.041 Uiso calc U . R 1.0 . .
C C5 0.4807(4) 0.77721(17) 0.3435(3) 0.0328(6) Uani d . . . 1.0 . .
H H5A 0.430005 0.811263 0.383366 0.039 Uiso calc U . R 1.0 . .
H H5AB 0.589562 0.791875 0.357851 0.039 Uiso calc U . R 1.0 . .
C C6 0.4714(4) 0.69904(17) 0.3853(2) 0.0294(6) Uani d . . . 1.0 . .
H H6A 0.534262 0.666156 0.352908 0.035 Uiso calc U . R 1.0 . .
H H6AB 0.514597 0.698191 0.465303 0.035 Uiso calc U . R 1.0 . .
C C7 0.3944(3) 0.56869(16) 0.5406(2) 0.0249(5) Uani d . . . 1.0 . .
H H7 0.504639 0.581239 0.549415 0.03 Uiso calc U . R 1.0 . .
C C8 0.3336(4) 0.62239(17) 0.6117(2) 0.0354(7) Uani d . . . 1.0 . .
H H8A 0.224393 0.611686 0.605628 0.042 Uiso calc U . R 1.0 . .
H H8AB 0.340723 0.672999 0.585736 0.042 Uiso calc U . R 1.0 . .
C C9 0.4269(6) 0.6159(2) 0.7311(3) 0.0497(10) Uani d . . . 1.0 . .
H H9A 0.534457 0.630423 0.737933 0.06 Uiso calc U . R 1.0 . .
H H9AB 0.384152 0.649588 0.776445 0.06 Uiso calc U . R 1.0 . .
C C10 0.4227(6) 0.5376(2) 0.7720(3) 0.0473(9) Uani d . . . 1.0 . .
H H10A 0.487166 0.53407 0.847898 0.057 Uiso calc U . R 1.0 . .
H H10B 0.316184 0.524778 0.771599 0.057 Uiso calc U . R 1.0 . .
C C11 0.4805(4) 0.4839(2) 0.7011(3) 0.0409(8) Uani d . . . 1.0 . .
H H11A 0.471404 0.433481 0.727044 0.049 Uiso calc U . R 1.0 . .
H H11B 0.590258 0.493584 0.707758 0.049 Uiso calc U . R 1.0 . .
C C12 0.3903(3) 0.48992(18) 0.5816(2) 0.0294(6) Uani d . . . 1.0 . .
H H12A 0.282591 0.475053 0.573516 0.035 Uiso calc U . R 1.0 . .
H H12B 0.434936 0.456423 0.537251 0.035 Uiso calc U . R 1.0 . .
C C13 0.0950(3) 0.55402(16) 0.3797(2) 0.0257(6) Uani d . . . 1.0 . .
H H13A 0.085011 0.520398 0.438325 0.031 Uiso calc U . R 1.0 . .
H H13B 0.04122 0.600124 0.387139 0.031 Uiso calc U . R 1.0 . .
C C14 0.0202(3) 0.51923(16) 0.2685(2) 0.0253(6) Uani d . . . 1.0 . .
H H14A -0.018731 0.558463 0.214649 0.03 Uiso calc U . R 1.0 . .
H H14B -0.06833 0.489173 0.274141 0.03 Uiso calc U . R 1.0 . .
C C15 0.0994(3) 0.36774(16) 0.2493(2) 0.0261(6) Uani d . . . 1.0 . .
H H15 -0.014783 0.365293 0.221809 0.031 Uiso calc U . R 1.0 . .
C C16 0.1388(4) 0.35261(19) 0.3724(3) 0.0338(7) Uani d . . . 1.0 . .
H H16A 0.25095 0.356943 0.403896 0.041 Uiso calc U . R 1.0 . .
H H16B 0.088126 0.389556 0.40783 0.041 Uiso calc U . R 1.0 . .
C C17 0.0861(5) 0.2759(2) 0.3951(3) 0.0446(8) Uani d . . . 1.0 . .
H H17A 0.121526 0.265885 0.474186 0.054 Uiso calc U . R 1.0 . .
H H17B -0.027312 0.274131 0.373572 0.054 Uiso calc U . R 1.0 . .
C C18 0.1474(6) 0.2169(2) 0.3341(4) 0.0558(10) Uani d . . . 1.0 . .
H H18A 0.103917 0.16896 0.346475 0.067 Uiso calc U . R 1.0 . .
H H18B 0.260256 0.213987 0.362551 0.067 Uiso calc U . R 1.0 . .
C C19 0.1064(5) 0.23272(19) 0.2125(3) 0.0446(8) Uani d . . . 1.0 . .
H H19A -0.00629 0.230414 0.182584 0.054 Uiso calc U . R 1.0 . .
H H19B 0.152526 0.194761 0.175649 0.054 Uiso calc U . R 1.0 . .
C C20 0.1637(4) 0.30808(17) 0.1890(3) 0.0335(7) Uani d . . . 1.0 . .
H H20A 0.130904 0.317693 0.109702 0.04 Uiso calc U . R 1.0 . .
H H20B 0.277114 0.309085 0.21252 0.04 Uiso calc U . R 1.0 . .
C C21 0.0837(3) 0.46791(16) 0.0696(2) 0.0243(5) Uani d . . . 1.0 . .
H H21 0.143957 0.432391 0.037828 0.029 Uiso calc U . R 1.0 . .
C C22 -0.0860(4) 0.44687(18) 0.0262(2) 0.0318(7) Uani d . . . 1.0 . .
H H22A -0.101034 0.396099 0.048431 0.038 Uiso calc U . R 1.0 . .
H H22B -0.149232 0.479611 0.058538 0.038 Uiso calc U . R 1.0 . .
C C23 -0.1388(4) 0.4527(2) -0.0978(3) 0.0382(7) Uani d . . . 1.0 . .
H H23A -0.083431 0.416103 -0.1303 0.046 Uiso calc U . R 1.0 . .
H H23B -0.249756 0.441687 -0.123027 0.046 Uiso calc U . R 1.0 . .
C C24 -0.1091(4) 0.5291(2) -0.1363(2) 0.0370(7) Uani d . . . 1.0 . .
H H24A -0.140645 0.530876 -0.216778 0.044 Uiso calc U . R 1.0 . .
H H24B -0.170663 0.565454 -0.108691 0.044 Uiso calc U . R 1.0 . .
C C25 0.0593(4) 0.54777(19) -0.0954(2) 0.0336(6) Uani d . . . 1.0 . .
H H25A 0.077059 0.597646 -0.119737 0.04 Uiso calc U . R 1.0 . .
H H25B 0.120037 0.513053 -0.126586 0.04 Uiso calc U . R 1.0 . .
C C26 0.1125(3) 0.54411(17) 0.0288(2) 0.0270(6) Uani d . . . 1.0 . .
H H26A 0.056579 0.581137 0.060053 0.032 Uiso calc U . R 1.0 . .
H H26B 0.22328 0.555565 0.053467 0.032 Uiso calc U . R 1.0 . .
C C27 0.4711(3) 0.42620(16) 0.2075(2) 0.0256(6) Uani d . . . 1.0 . .
C C28 0.4613(4) 0.43426(19) 0.0975(3) 0.0319(6) Uani d . . . 1.0 . .
H H28 0.400646 0.472855 0.058237 0.038 Uiso calc U . R 1.0 . .
C C29 0.5375(4) 0.3875(2) 0.0426(3) 0.0419(8) Uani d . . . 1.0 . .
H H29 0.527544 0.394256 -0.032898 0.05 Uiso calc U . R 1.0 . .
C C30 0.6276(4) 0.3314(2) 0.0983(3) 0.0432(8) Uani d . . . 1.0 . .
H H30 0.678667 0.29886 0.061534 0.052 Uiso calc U . R 1.0 . .
C C31 0.6424(4) 0.32327(19) 0.2096(3) 0.0347(7) Uani d . . . 1.0 . .
H H31 0.704805 0.285124 0.248613 0.042 Uiso calc U . R 1.0 . .
C C32 0.5672(3) 0.37019(16) 0.2642(3) 0.0261(6) Uani d . . . 1.0 . .
C C33 0.5879(4) 0.36132(16) 0.3855(3) 0.0291(6) Uani d . . . 1.0 . .
H H33A 0.489169 0.37189 0.401985 0.035 Uiso calc U . R 1.0 . .
H H33B 0.614775 0.309749 0.405654 0.035 Uiso calc U . R 1.0 . .
C C34 0.7100(3) 0.41030(17) 0.4545(2) 0.0265(6) Uani d . . . 1.0 . .
C C35 0.8341(4) 0.3810(2) 0.5324(3) 0.0341(7) Uani d . . . 1.0 . .
H H35 0.842535 0.329304 0.539184 0.041 Uiso calc U . R 1.0 . .
C C36 0.9459(4) 0.4240(2) 0.6005(3) 0.0414(8) Uani d . . . 1.0 . .
H H36 1.029236 0.402209 0.652676 0.05 Uiso calc U . R 1.0 . .
C C37 0.9334(4) 0.4993(2) 0.5905(2) 0.0371(7) Uani d . . . 1.0 . .
H H37 1.007928 0.5297 0.637089 0.044 Uiso calc U . R 1.0 . .
C C38 0.8129(4) 0.53050(18) 0.5132(2) 0.0299(6) Uani d . . . 1.0 . .
H H38 0.807456 0.582305 0.507338 0.036 Uiso calc U . R 1.0 . .
C C39 0.6981(3) 0.48824(18) 0.4430(2) 0.0244(5) Uani d . . . 1.0 . .
C C40A 0.6339(15) 0.6549(9) 0.0486(14) 0.059(4) Uiso d . P . 0.454(18) A 1
H H40A 0.569893 0.632499 -0.014538 0.071 Uiso calc U P R 0.454(18) A 1
C C41A 0.6617(13) 0.6212(6) 0.1496(14) 0.044(3) Uiso d . P . 0.454(18) A 1
H H41A 0.618296 0.57483 0.157095 0.053 Uiso calc U P R 0.454(18) A 1
C C42A 0.7504(12) 0.6553(8) 0.2353(9) 0.033(2) Uiso d . P . 0.454(18) A 1
H H42A 0.769538 0.631342 0.303713 0.039 Uiso calc U P R 0.454(18) A 1
C C43A 0.8165(14) 0.7226(10) 0.2324(13) 0.057(3) Uiso d . P . 0.454(18) A 1
H H43A 0.877565 0.743645 0.297727 0.068 Uiso calc U P R 0.454(18) A 1
C C44A 0.7949(15) 0.7603(7) 0.1343(17) 0.057(3) Uiso d . P . 0.454(18) A 1
H H44A 0.838769 0.807105 0.130469 0.068 Uiso calc U P R 0.454(18) A 1
C C45A 0.7049(16) 0.7250(9) 0.0422(11) 0.050(3) Uiso d . P . 0.454(18) A 1
H H45A 0.689891 0.747732 -0.026866 0.059 Uiso calc U P R 0.454(18) A 1
C C45B 0.6978(14) 0.6291(6) 0.1921(12) 0.044(2) Uiso d . P . 0.546(18) A 2
H H45B 0.674326 0.586014 0.226187 0.053 Uiso calc U P R 0.546(18) A 2
C C44B 0.7803(11) 0.6834(8) 0.2550(7) 0.045(2) Uiso d . P . 0.546(18) A 2
H H44B 0.811831 0.679156 0.33204 0.054 Uiso calc U P R 0.546(18) A 2
C C43B 0.8165(11) 0.7445(8) 0.2033(12) 0.058(3) Uiso d . P . 0.546(18) A 2
H H43B 0.87685 0.782343 0.244789 0.069 Uiso calc U P R 0.546(18) A 2
C C42B 0.7654(13) 0.7510(6) 0.0914(13) 0.053(3) Uiso d . P . 0.546(18) A 2
H H42B 0.793715 0.792968 0.057398 0.063 Uiso calc U P R 0.546(18) A 2
C C41B 0.6733(14) 0.6978(9) 0.0265(9) 0.061(3) Uiso d . P . 0.546(18) A 2
H H41B 0.630939 0.70405 -0.049523 0.073 Uiso calc U P R 0.546(18) A 2
C C40B 0.6480(14) 0.6351(8) 0.0809(14) 0.066(3) Uiso d . P . 0.546(18) A 2
H H40B 0.594597 0.59525 0.039939 0.079 Uiso calc U P R 0.546(18) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 C27 . . 91.10(11) ?
O1 Ni1 P2 . . 174.89(7) ?
C27 Ni1 P2 . . 93.12(9) ?
O1 Ni1 P1 . . 87.31(7) ?
C27 Ni1 P1 . . 177.72(9) ?
P2 Ni1 P1 . . 88.55(3) ?
C13 P1 C7 . . 106.37(13) ?
C13 P1 C1 . . 105.25(13) ?
C7 P1 C1 . . 105.15(13) ?
C13 P1 Ni1 . . 108.96(10) ?
C7 P1 Ni1 . . 113.84(10) ?
C1 P1 Ni1 . . 116.50(9) ?
C15 P2 C21 . . 103.55(13) ?
C15 P2 C14 . . 102.42(13) ?
C21 P2 C14 . . 102.97(13) ?
C15 P2 Ni1 . . 116.84(9) ?
C21 P2 Ni1 . . 118.60(9) ?
C14 P2 Ni1 . . 110.43(10) ?
C39 O1 Ni1 . . 132.26(19) ?
C6 C1 C2 . . 111.2(2) ?
C6 C1 P1 . . 111.5(2) ?
C2 C1 P1 . . 109.12(19) ?
C3 C2 C1 . . 111.8(2) ?
C4 C3 C2 . . 110.7(3) ?
C3 C4 C5 . . 110.0(3) ?
C4 C5 C6 . . 111.4(3) ?
C1 C6 C5 . . 111.9(3) ?
C8 C7 C12 . . 110.7(2) ?
C8 C7 P1 . . 115.2(2) ?
C12 C7 P1 . . 109.86(19) ?
C7 C8 C9 . . 110.3(3) ?
C10 C9 C8 . . 110.7(3) ?
C11 C10 C9 . . 111.0(3) ?
C10 C11 C12 . . 111.7(3) ?
C11 C12 C7 . . 110.6(3) ?
C14 C13 P1 . . 110.72(19) ?
C13 C14 P2 . . 112.3(2) ?
C20 C15 C16 . . 111.6(3) ?
C20 C15 P2 . . 112.9(2) ?
C16 C15 P2 . . 112.0(2) ?
C17 C16 C15 . . 111.0(3) ?
C18 C17 C16 . . 112.3(3) ?
C17 C18 C19 . . 111.3(3) ?
C18 C19 C20 . . 111.6(3) ?
C19 C20 C15 . . 110.4(3) ?
C26 C21 C22 . . 110.4(2) ?
C26 C21 P2 . . 111.53(19) ?
C22 C21 P2 . . 113.51(19) ?
C23 C22 C21 . . 111.2(3) ?
C24 C23 C22 . . 111.3(3) ?
C25 C24 C23 . . 110.1(3) ?
C24 C25 C26 . . 111.0(3) ?
C25 C26 C21 . . 110.9(2) ?
C28 C27 C32 . . 117.4(3) ?
C28 C27 Ni1 . . 125.7(2) ?
C32 C27 Ni1 . . 116.4(2) ?
C27 C28 C29 . . 122.2(3) ?
C30 C29 C28 . . 119.8(3) ?
C29 C30 C31 . . 119.0(3) ?
C32 C31 C30 . . 121.0(3) ?
C31 C32 C27 . . 120.5(3) ?
C31 C32 C33 . . 120.0(3) ?
C27 C32 C33 . . 119.5(3) ?
C34 C33 C32 . . 113.8(2) ?
C35 C34 C39 . . 118.7(3) ?
C35 C34 C33 . . 120.9(3) ?
C39 C34 C33 . . 120.4(3) ?
C36 C35 C34 . . 122.9(3) ?
C37 C36 C35 . . 118.5(3) ?
C38 C37 C36 . . 120.3(3) ?
C37 C38 C39 . . 122.4(3) ?
O1 C39 C38 . . 118.2(3) ?
O1 C39 C34 . . 124.6(3) ?
C38 C39 C34 . . 117.2(3) ?
C41A C40A C45A . . 118.2(11) ?
C42A C41A C40A . . 118.5(10) ?
C41A C42A C43A . . 124.8(10) ?
C42A C43A C44A . . 120.6(11) ?
C43A C44A C45A . . 115.9(11) ?
C44A C45A C40A . . 122.0(11) ?
C44B C45B C40B . . 121.7(9) ?
C45B C44B C43B . . 118.0(8) ?
C44B C43B C42B . . 120.3(10) ?
C43B C42B C41B . . 122.3(9) ?
C40B C41B C42B . . 115.4(10) ?
C45B C40B C41B . . 122.0(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.895(2) ?
Ni1 C27 . 1.935(3) ?
Ni1 P2 . 2.1420(9) ?
Ni1 P1 . 2.2229(8) ?
P1 C13 . 1.835(3) ?
P1 C7 . 1.841(3) ?
P1 C1 . 1.850(3) ?
P2 C15 . 1.848(3) ?
P2 C21 . 1.852(3) ?
P2 C14 . 1.855(3) ?
O1 C39 . 1.309(4) ?
C1 C6 . 1.532(4) ?
C1 C2 . 1.536(4) ?
C2 C3 . 1.529(4) ?
C3 C4 . 1.511(5) ?
C4 C5 . 1.529(5) ?
C5 C6 . 1.535(4) ?
C7 C8 . 1.534(4) ?
C7 C12 . 1.536(4) ?
C8 C9 . 1.537(5) ?
C9 C10 . 1.528(6) ?
C10 C11 . 1.519(5) ?
C11 C12 . 1.528(4) ?
C13 C14 . 1.537(4) ?
C15 C20 . 1.535(4) ?
C15 C16 . 1.539(4) ?
C16 C17 . 1.534(5) ?
C17 C18 . 1.518(7) ?
C18 C19 . 1.522(6) ?
C19 C20 . 1.529(4) ?
C21 C26 . 1.533(4) ?
C21 C22 . 1.536(4) ?
C22 C23 . 1.529(4) ?
C23 C24 . 1.527(5) ?
C24 C25 . 1.512(5) ?
C25 C26 . 1.528(4) ?
C27 C28 . 1.389(4) ?
C27 C32 . 1.411(4) ?
C28 C29 . 1.398(5) ?
C29 C30 . 1.383(6) ?
C30 C31 . 1.397(6) ?
C31 C32 . 1.391(4) ?
C32 C33 . 1.516(4) ?
C33 C34 . 1.510(4) ?
C34 C35 . 1.392(5) ?
C34 C39 . 1.433(5) ?
C35 C36 . 1.389(5) ?
C36 C37 . 1.384(6) ?
C37 C38 . 1.383(5) ?
C38 C39 . 1.408(4) ?
C40A C41A . 1.388(19) ?
C40A C45A . 1.445(19) ?
C41A C42A . 1.326(16) ?
C42A C43A . 1.372(19) ?
C43A C44A . 1.39(2) ?
C44A C45A . 1.397(19) ?
C45B C44B . 1.366(15) ?
C45B C40B . 1.373(18) ?
C44B C43B . 1.381(17) ?
C43B C42B . 1.382(16) ?
C42B C41B . 1.399(17) ?
C41B C40B . 1.388(19) ?
