# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Li004Cu
_database_code_depnum_ccdc_archive 'CCDC 2116181'
loop_
_audit_author_name
_audit_author_address
'Akardy Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C41 H50 Ni O9 P2, 1.5(C6 H6)'
_chemical_formula_sum            'C50 H59 Ni O9 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         924.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.239(4)
_cell_length_b                   20.228(3)
_cell_length_c                   19.483(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.971(10)
_cell_angle_gamma                90
_cell_volume                     4750.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9471
_cell_measurement_theta_min      3.1864
_cell_measurement_theta_max      66.5793
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956

_exptl_absorpt_coefficient_mu    1.666
_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_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            57746
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         63.30
_diffrn_reflns_theta_full        63.30
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.


Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             7735
_reflns_number_gt                7224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1818
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         7735
_refine_ls_number_parameters     557
_refine_ls_number_restraints     543
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+9.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) ?

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) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Li005Cu
_database_code_depnum_ccdc_archive 'CCDC 2116182'
loop_
_audit_author_name
_audit_author_address
'Akardy Ellern'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H58 Ni O P2, C6 H6'
_chemical_formula_sum            'C45 H64 Ni O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         741.61
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0475(15)
_cell_length_b                   18.2763(14)
_cell_length_c                   12.7484(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.437(9)
_cell_angle_gamma                90
_cell_volume                     2032.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      4.3362
_cell_measurement_theta_max      66.5625
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800

_exptl_absorpt_coefficient_mu    1.665
_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_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;

Crystal suitable for X--ray structure determination was selected under the
polarizing microscope, covered with Paratone oil and mounted on a goniometer
head using Mitegen cryoloop. Experiment was performed at the low temperature.
QUINN software was used to calculate optimal data collection strategy. Data
were collected till resolution of 0.81 Α and were truncated with XPREP till
actual observed resolution.
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'sealed tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       
'ω and φ scans, narrow frame width, shutterless'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            32358
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_full        66.65
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier map.

All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Benzene-d6 solvent is disordered by twwo positions and its carbon atomes
 were refined in isotropix approximation with DFIX 66. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             7167
_reflns_number_gt                6927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0801
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_number_reflns         7167
_refine_ls_number_parameters     437
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.0200P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)

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'

_computing_data_collection       'APEX3 Suite (Bruker AXS Inc. , 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

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


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) ?

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) ?



