#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:11:53 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565926.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_1565926
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         'C41 H50 Ni O9 P2, 1.5(C6 H6)'
_chemical_formula_sum            'C50 H59 Ni O9 P2'
_chemical_formula_weight         924.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 99.971(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.239(4)
_cell_length_b                   20.228(3)
_cell_length_c                   19.483(2)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      66.5793
_cell_measurement_theta_min      3.1864
_cell_volume                     4750.6(18)
_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 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57746
_diffrn_reflns_theta_full        63.30
_diffrn_reflns_theta_max         63.30
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.64
_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    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7735
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7224
_reflns_number_total             7735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06968c2.cif
_cod_data_source_block           Li004Cu
_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               1565926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.60072(4) 0.37876(3) 0.34197(3) 0.02790(19) Uani d . . . 1 . .
P P1 0.75486(6) 0.35874(4) 0.41394(4) 0.0245(2) Uani d . . . 1 . .
P P2 0.51835(6) 0.30014(4) 0.39889(4) 0.0233(2) Uani d . . . 1 . .
O O1 1.06493(18) 0.39037(13) 0.42517(13) 0.0345(6) Uani d . . . 1 . .
O O2 0.94270(18) 0.39911(13) 0.50519(12) 0.0328(5) Uani d . . . 1 . .
O O3 0.91884(19) 0.35594(13) 0.33721(12) 0.0333(5) Uani d . . . 1 . .
O O4 0.8145(2) 0.2862(2) 0.67808(15) 0.0675(10) Uani d . . . 1 . .
O O5 0.6154(3) 0.23355(18) 0.66538(15) 0.0588(9) Uani d . . . 1 . .
O O6 0.3397(2) 0.26900(13) 0.46277(14) 0.0402(6) Uani d . . . 1 . .
O O7 0.2397(2) 0.21292(15) 0.36561(18) 0.0526(7) Uani d . . . 1 . .
O O8 0.3831(2) 0.23176(13) 0.30101(14) 0.0411(6) Uani d . . . 1 . .
O O9 0.4647(2) 0.40000(14) 0.28330(14) 0.0408(6) Uani d . . . 1 . .
C C1 0.8517(3) 0.42699(18) 0.45478(18) 0.0313(7) Uani d . . . 1 . .
C C2 0.7903(3) 0.4748(2) 0.4949(2) 0.0410(9) Uani d . . . 1 . .
H H2A 0.729434 0.495521 0.462885 0.061 Uiso calc U . R 1 . .
H H2B 0.841696 0.508958 0.516668 0.061 Uiso calc U . R 1 . .
H H2C 0.760305 0.450623 0.53112 0.061 Uiso calc U . R 1 . .
C C3 0.9041(3) 0.46017(19) 0.3986(2) 0.0363(8) Uani d . . . 1 . .
H H3A 0.947431 0.499102 0.418421 0.044 Uiso calc U . R 1 . .
H H3AB 0.845119 0.475727 0.360683 0.044 Uiso calc U . R 1 . .
C C4 0.9800(3) 0.41201(19) 0.36905(19) 0.0346(8) Uani d . . . 1 . .
C C5 1.0381(3) 0.4424(2) 0.3147(2) 0.0487(10) Uani d . . . 1 . .
H H5A 1.08641 0.409406 0.298467 0.073 Uiso calc U . R 1 . .
H H5B 1.082858 0.480064 0.334966 0.073 Uiso calc U . R 1 . .
H H5C 0.982901 0.457609 0.27532 0.073 Uiso calc U . R 1 . .
C C6 1.0196(3) 0.35638(18) 0.47774(18) 0.0318(7) Uani d . . . 1 . .
C C7 1.1131(3) 0.3422(2) 0.5375(2) 0.0391(9) Uani d . . . 1 . .
H H7A 1.172495 0.318463 0.520057 0.059 Uiso calc U . R 1 . .
H H7B 1.085285 0.31503 0.572401 0.059 Uiso calc U . R 1 . .
H H7C 1.142105 0.383954 0.558823 0.059 Uiso calc U . R 1 . .
C C8 0.9623(3) 0.29428(17) 0.44461(18) 0.0310(7) Uani d . . . 1 . .
H H8A 1.017784 0.265254 0.428334 0.037 Uiso calc U . R 1 . .
H H8AB 0.92923 0.269689 0.47987 0.037 Uiso calc U . R 1 . .
C C9 0.8721(3) 0.31199(17) 0.38338(17) 0.0292(7) Uani d . . . 1 . .
C C10 0.8291(3) 0.2523(2) 0.3401(2) 0.0411(9) Uani d . . . 1 . .
H H10A 0.781289 0.266921 0.297185 0.062 Uiso calc U . R 1 . .
H H10B 0.786453 0.224191 0.3668 0.062 Uiso calc U . R 1 . .
H H10C 0.891822 0.22718 0.328387 0.062 Uiso calc U . R 1 . .
C C11 0.7173(3) 0.31467(17) 0.48935(17) 0.0273(7) Uani d . . . 1 . .
C C12 0.7862(3) 0.3128(2) 0.55488(19) 0.0410(9) Uani d . . . 1 . .
H H12 0.859293 0.329961 0.55946 0.049 Uiso calc U . R 1 . .
C C13 0.7512(3) 0.2867(2) 0.61295(19) 0.0449(10) Uani d . . . 1 . .
C C14 0.9230(4) 0.3151(5) 0.6850(3) 0.112(3) Uani d . . . 1 . .
H H14A 0.969934 0.287398 0.660724 0.168 Uiso calc U . R 1 . .
H H14B 0.955918 0.318034 0.734432 0.168 Uiso calc U . R 1 . .
H H14C 0.917175 0.359424 0.664449 0.168 Uiso calc U . R 1 . .
C C15 0.6436(3) 0.2583(2) 0.60588(19) 0.0415(9) Uani d . . . 1 . .
C C16 0.5063(5) 0.2041(3) 0.6589(3) 0.0742(16) Uani d . . . 1 . .
H H16A 0.449709 0.237773 0.643897 0.111 Uiso calc U . R 1 . .
H H16B 0.496188 0.186035 0.704038 0.111 Uiso calc U . R 1 . .
H H16C 0.499291 0.168436 0.624318 0.111 Uiso calc U . R 1 . .
C C17 0.5748(3) 0.26002(18) 0.54173(18) 0.0331(8) Uani d . . . 1 . .
H H17 0.502248 0.242005 0.537347 0.04 Uiso calc U . R 1 . .
C C18 0.6092(3) 0.28764(16) 0.48264(17) 0.0262(7) Uani d . . . 1 . .
C C21 0.3167(3) 0.20621(19) 0.4290(2) 0.0460(10) Uani d . . . 1 . .
C C22 0.2620(4) 0.1647(2) 0.4780(3) 0.0672(14) Uani d . . . 1 . .
H H22A 0.192643 0.185808 0.484872 0.101 Uiso calc U . R 1 . .
H H22B 0.311888 0.160766 0.522904 0.101 Uiso calc U . R 1 . .
H H22C 0.245981 0.120595 0.457902 0.101 Uiso calc U . R 1 . .
C C23 0.2806(3) 0.2566(2) 0.3182(2) 0.0484(10) Uani d . . . 1 . .
C C24 0.1988(4) 0.2563(3) 0.2502(3) 0.0710(15) Uani d . . . 1 . .
H H24A 0.227834 0.283365 0.215764 0.106 Uiso calc U . R 1 . .
H H24B 0.127678 0.274371 0.257973 0.106 Uiso calc U . R 1 . .
H H24C 0.188063 0.210798 0.233003 0.106 Uiso calc U . R 1 . .
C C25 0.2965(3) 0.3243(2) 0.3523(2) 0.0442(9) Uani d . . . 1 . .
H H25A 0.324385 0.355679 0.320352 0.053 Uiso calc U . R 1 . .
H H25B 0.224319 0.340995 0.361428 0.053 Uiso calc U . R 1 . .
C C26 0.3784(3) 0.32081(17) 0.4205(2) 0.0331(8) Uani d . . . 1 . .
C C27 0.3828(3) 0.38441(19) 0.4626(2) 0.0451(10) Uani d . . . 1 . .
H H27A 0.40719 0.420829 0.435671 0.068 Uiso calc U . R 1 . .
H H27B 0.435205 0.379131 0.506336 0.068 Uiso calc U . R 1 . .
H H27C 0.308881 0.394255 0.472794 0.068 Uiso calc U . R 1 . .
C C28 0.4700(3) 0.21714(17) 0.35946(19) 0.0317(7) Uani d . . . 1 . .
C C29 0.4220(3) 0.17476(18) 0.4115(2) 0.0382(8) Uani d . . . 1 . .
H H29A 0.477495 0.169862 0.45463 0.046 Uiso calc U . R 1 . .
H H29B 0.404565 0.130179 0.39162 0.046 Uiso calc U . R 1 . .
C C30 0.5599(3) 0.1812(2) 0.3299(2) 0.0422(9) Uani d . . . 1 . .
H H30A 0.529655 0.140274 0.307301 0.063 Uiso calc U . R 1 . .
H H30B 0.621346 0.170591 0.367653 0.063 Uiso calc U . R 1 . .
H H30C 0.587055 0.209492 0.295619 0.063 Uiso calc U . R 1 . .
C C31 0.4065(3) 0.4557(2) 0.2698(2) 0.0421(9) Uani d . . . 1 . .
C C32 0.3081(4) 0.4523(3) 0.2189(2) 0.0567(12) Uani d . . . 1 . .
H H32 0.290326 0.412699 0.193105 0.068 Uiso calc U . R 1 . .
C C33 0.2379(4) 0.5066(3) 0.2066(3) 0.0676(14) Uani d . . . 1 . .
H H33 0.172068 0.503389 0.172811 0.081 Uiso calc U . R 1 . .
C C34 0.2617(4) 0.5646(3) 0.2424(3) 0.0676(14) Uani d . . . 1 . .
H H34 0.212198 0.601058 0.23451 0.081 Uiso calc U . R 1 . .
C C35 0.3606(4) 0.5693(2) 0.2910(3) 0.0586(12) Uani d . . . 1 . .
H H35 0.377738 0.609576 0.315595 0.07 Uiso calc U . R 1 . .
C C36 0.4342(3) 0.5165(2) 0.3040(2) 0.0457(9) Uani d . . . 1 . .
C C37 0.5464(4) 0.5247(2) 0.3512(2) 0.0466(10) Uani d . . . 1 . .
H H37A 0.55439 0.492165 0.389662 0.056 Uiso calc U . R 1 . .
H H37B 0.553063 0.569671 0.371505 0.056 Uiso calc U . R 1 . .
C C38 0.6358(3) 0.51360(19) 0.3069(2) 0.0416(9) Uani d . . . 1 . .
C C39 0.6789(4) 0.5661(2) 0.2734(3) 0.0518(11) Uani d . . . 1 . .
H H39 0.661074 0.61019 0.284003 0.062 Uiso calc U . R 1 . .
C C40 0.7468(4) 0.5546(2) 0.2252(3) 0.0580(12) Uani d . . . 1 . .
H H40 0.777031 0.590649 0.203431 0.07 Uiso calc U . R 1 . .
C C41 0.7710(4) 0.4897(3) 0.2087(2) 0.0528(11) Uani d . . . 1 . .
H H41 0.815411 0.481261 0.174236 0.063 Uiso calc U . R 1 . .
C C42 0.7296(3) 0.4371(2) 0.2429(2) 0.0421(9) Uani d . . . 1 . .
H H42 0.745582 0.393111 0.23083 0.05 Uiso calc U . R 1 . .
C C43 0.6654(3) 0.44771(19) 0.29453(19) 0.0359(8) Uani d . . . 1 . .
C C50 -0.0210(5) 0.0869(3) 0.4852(3) 0.123(3) Uani d . . G 1 . .
H H50 0.008484 0.069439 0.447054 0.148 Uiso calc U . R 1 . .
C C51 0.0452(4) 0.0909(3) 0.5507(3) 0.125(3) Uani d . . G 1 . .
H H51 0.119925 0.076162 0.557269 0.15 Uiso calc U . R 1 . .
C C52 0.0019(6) 0.1165(3) 0.6066(3) 0.127(3) Uani d . . G 1 . .
H H52 0.047193 0.11926 0.651326 0.152 Uiso calc U . R 1 . .
C C53 -0.1075(6) 0.1381(3) 0.5970(3) 0.126(3) Uani d . . G 1 . .
H H53 -0.13698 0.155636 0.63517 0.152 Uiso calc U . R 1 . .
C C54 -0.1737(4) 0.1341(3) 0.5315(4) 0.128(3) Uani d . . G 1 . .
H H54 -0.248422 0.148915 0.524957 0.153 Uiso calc U . R 1 . .
C C55 -0.1304(5) 0.1085(2) 0.4756(3) 0.102(2) Uani d . . G 1 . .
H H55 -0.175692 0.105816 0.430898 0.123 Uiso calc U . R 1 . .
C C60 -0.3996(7) 0.0200(5) 0.5337(5) 0.122(3) Uani d . . . 1 . .
H H60 -0.328743 0.034714 0.556239 0.146 Uiso calc U . R 1 . .
C C61 -0.4835(7) 0.0125(3) 0.5721(4) 0.101(2) Uani d . . . 1 . .
H H61 -0.471383 0.02023 0.620946 0.121 Uiso calc U . R 1 . .
C C62 -0.5835(7) -0.0064(4) 0.5371(4) 0.104(2) Uani d . . . 1 . .
H H62 -0.643838 -0.010488 0.561612 0.125 Uiso calc U . R 1 . .
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
O9 Ni1 C43 . . 86.42(14) ?
O9 Ni1 P1 . . 176.55(9) ?
C43 Ni1 P1 . . 93.52(11) ?
O9 Ni1 P2 . . 92.02(9) ?
C43 Ni1 P2 . . 177.57(12) ?
P1 Ni1 P2 . . 87.92(4) ?
C11 P1 C1 . . 103.93(16) ?
C11 P1 C9 . . 108.39(15) ?
C1 P1 C9 . . 92.44(15) ?
C11 P1 Ni1 . . 107.13(11) ?
C1 P1 Ni1 . . 122.71(12) ?
C9 P1 Ni1 . . 120.43(11) ?
C18 P2 C26 . . 105.52(16) ?
C18 P2 C28 . . 109.76(16) ?
C26 P2 C28 . . 93.17(15) ?
C18 P2 Ni1 . . 106.28(11) ?
C26 P2 Ni1 . . 116.88(12) ?
C28 P2 Ni1 . . 123.72(12) ?
C6 O1 C4 . . 111.9(2) ?
C6 O2 C1 . . 116.7(2) ?
C4 O3 C9 . . 116.6(2) ?
C13 O4 C14 . . 116.7(3) ?
C15 O5 C16 . . 116.3(3) ?
C21 O6 C26 . . 115.6(3) ?
C21 O7 C23 . . 111.4(3) ?
C23 O8 C28 . . 116.0(3) ?
C31 O9 Ni1 . . 133.8(3) ?
O2 C1 C3 . . 106.7(3) ?
O2 C1 C2 . . 106.6(3) ?
C3 C1 C2 . . 113.4(3) ?
O2 C1 P1 . . 110.3(2) ?
C3 C1 P1 . . 109.2(2) ?
C2 C1 P1 . . 110.4(2) ?
C1 C3 C4 . . 110.5(3) ?
O1 C4 O3 . . 109.9(3) ?
O1 C4 C5 . . 107.0(3) ?
O3 C4 C5 . . 107.0(3) ?
O1 C4 C3 . . 108.3(3) ?
O3 C4 C3 . . 111.1(3) ?
C5 C4 C3 . . 113.4(3) ?
O1 C6 O2 . . 109.7(3) ?
O1 C6 C7 . . 108.0(3) ?
O2 C6 C7 . . 106.4(3) ?
O1 C6 C8 . . 107.5(3) ?
O2 C6 C8 . . 111.5(3) ?
C7 C6 C8 . . 113.6(3) ?
C9 C8 C6 . . 110.8(3) ?
O3 C9 C10 . . 106.3(3) ?
O3 C9 C8 . . 108.6(3) ?
C10 C9 C8 . . 112.6(3) ?
O3 C9 P1 . . 106.9(2) ?
C10 C9 P1 . . 111.3(2) ?
C8 C9 P1 . . 110.9(2) ?
C12 C11 C18 . . 118.5(3) ?
C12 C11 P1 . . 123.0(3) ?
C18 C11 P1 . . 118.1(2) ?
C13 C12 C11 . . 122.3(4) ?
O4 C13 C12 . . 123.9(4) ?
O4 C13 C15 . . 116.9(3) ?
C12 C13 C15 . . 119.2(4) ?
O5 C15 C17 . . 125.1(4) ?
O5 C15 C13 . . 115.7(4) ?
C17 C15 C13 . . 119.1(3) ?
C15 C17 C18 . . 121.9(3) ?
C17 C18 C11 . . 119.0(3) ?
C17 C18 P2 . . 124.3(3) ?
C11 C18 P2 . . 116.3(2) ?
O7 C21 O6 . . 111.2(3) ?
O7 C21 C22 . . 107.5(4) ?
O6 C21 C22 . . 105.9(4) ?
O7 C21 C29 . . 107.7(3) ?
O6 C21 C29 . . 111.4(3) ?
C22 C21 C29 . . 113.1(4) ?
O8 C23 O7 . . 110.5(3) ?
O8 C23 C24 . . 105.3(4) ?
O7 C23 C24 . . 108.0(4) ?
O8 C23 C25 . . 111.4(3) ?
O7 C23 C25 . . 107.9(4) ?
C24 C23 C25 . . 113.7(4) ?
C26 C25 C23 . . 110.8(3) ?
O6 C26 C27 . . 106.7(3) ?
O6 C26 C25 . . 107.3(3) ?
C27 C26 C25 . . 112.8(3) ?
O6 C26 P2 . . 111.3(2) ?
C27 C26 P2 . . 111.1(2) ?
C25 C26 P2 . . 107.6(2) ?
O8 C28 C30 . . 106.4(3) ?
O8 C28 C29 . . 108.8(3) ?
C30 C28 C29 . . 111.9(3) ?
O8 C28 P2 . . 105.8(2) ?
C30 C28 P2 . . 112.5(2) ?
C29 C28 P2 . . 111.0(2) ?
C28 C29 C21 . . 110.6(3) ?
O9 C31 C36 . . 124.5(4) ?
O9 C31 C32 . . 117.0(4) ?
C36 C31 C32 . . 118.5(4) ?
C33 C32 C31 . . 120.3(5) ?
C34 C33 C32 . . 121.2(5) ?
C33 C34 C35 . . 118.9(5) ?
C36 C35 C34 . . 121.7(5) ?
C35 C36 C31 . . 119.2(4) ?
C35 C36 C37 . . 120.9(4) ?
C31 C36 C37 . . 119.8(3) ?
C36 C37 C38 . . 107.7(3) ?
C39 C38 C43 . . 120.6(4) ?
C39 C38 C37 . . 121.3(4) ?
C43 C38 C37 . . 117.8(3) ?
C40 C39 C38 . . 120.8(4) ?
C39 C40 C41 . . 119.5(4) ?
C40 C41 C42 . . 119.8(4) ?
C43 C42 C41 . . 121.6(4) ?
C42 C43 C38 . . 117.4(4) ?
C42 C43 Ni1 . . 124.5(3) ?
C38 C43 Ni1 . . 117.7(3) ?
C51 C50 C55 . . 120.0 ?
C52 C51 C50 . . 120.0 ?
C51 C52 C53 . . 120.0 ?
C54 C53 C52 . . 120.0 ?
C53 C54 C55 . . 120.0 ?
C54 C55 C50 . . 120.0 ?
C61 C60 C62 . 3_456 121.4(8) ?
C60 C61 C62 . . 116.9(8) ?
C61 C62 C60 . 3_456 121.7(8) ?
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 O9 . 1.899(3) ?
Ni1 C43 . 1.918(4) ?
Ni1 P1 . 2.1848(11) ?
Ni1 P2 . 2.2721(10) ?
P1 C11 . 1.844(3) ?
P1 C1 . 1.902(3) ?
P1 C9 . 1.898(3) ?
P2 C18 . 1.826(3) ?
P2 C26 . 1.881(3) ?
P2 C28 . 1.898(3) ?
O1 C6 . 1.423(4) ?
O1 C4 . 1.440(4) ?
O2 C6 . 1.447(4) ?
O2 C1 . 1.464(4) ?
O3 C4 . 1.439(5) ?
O3 C9 . 1.451(4) ?
O4 C13 . 1.367(5) ?
O4 C14 . 1.435(7) ?
O5 C15 . 1.361(4) ?
O5 C16 . 1.447(6) ?
O6 C21 . 1.436(5) ?
O6 C26 . 1.461(4) ?
O7 C21 . 1.424(6) ?
O7 C23 . 1.430(6) ?
O8 C23 . 1.444(5) ?
O8 C28 . 1.448(4) ?
O9 C31 . 1.335(5) ?
C1 C3 . 1.518(5) ?
C1 C2 . 1.522(5) ?
C3 C4 . 1.526(5) ?
C4 C5 . 1.505(5) ?
C6 C7 . 1.512(5) ?
C6 C8 . 1.526(5) ?
C8 C9 . 1.522(5) ?
C9 C10 . 1.513(5) ?
C11 C12 . 1.403(5) ?
C11 C18 . 1.417(5) ?
C12 C13 . 1.381(5) ?
C13 C15 . 1.422(6) ?
C15 C17 . 1.381(5) ?
C17 C18 . 1.408(5) ?
C21 C22 . 1.512(6) ?
C21 C29 . 1.527(5) ?
C23 C24 . 1.516(6) ?
C23 C25 . 1.520(6) ?
C25 C26 . 1.520(6) ?
C26 C27 . 1.521(5) ?
C28 C30 . 1.513(5) ?
C28 C29 . 1.522(5) ?
C31 C36 . 1.411(6) ?
C31 C32 . 1.423(6) ?
C32 C33 . 1.389(7) ?
C33 C34 . 1.371(9) ?
C34 C35 . 1.404(8) ?
C35 C36 . 1.392(6) ?
C36 C37 . 1.524(6) ?
C37 C38 . 1.523(6) ?
C38 C39 . 1.395(6) ?
C38 C43 . 1.413(6) ?
C39 C40 . 1.377(7) ?
C40 C41 . 1.397(7) ?
C41 C42 . 1.395(6) ?
C42 C43 . 1.396(5) ?
C50 C51 . 1.39 ?
C50 C55 . 1.39 ?
C51 C52 . 1.39 ?
C52 C53 . 1.39 ?
C53 C54 . 1.39 ?
C54 C55 . 1.39 ?
C60 C61 . 1.380(12) ?
C60 C62 3_456 1.387(12) ?
C61 C62 . 1.349(10) ?
