# 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_PPh2Me4Ni
_database_code_depnum_ccdc_archive 'CCDC 2109557'
loop_
_audit_author_name
_audit_author_address
'Rodger Henry'
;Abbvie
United States of America
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H52 Ni P4'
_chemical_formula_sum            'C52 H52 Ni P4'
_chemical_formula_weight         859.52

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.507(5)
_cell_length_b                   13.045(6)
_cell_length_c                   16.585(8)
_cell_angle_alpha                81.696(6)
_cell_angle_beta                 80.885(6)
_cell_angle_gamma                84.254(6)
_cell_volume                     2214.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.427
_cell_measurement_theta_max      27.644

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.851
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25702
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         27.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10094
_reflns_number_gt                8803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4 (Bruker, 2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2.01'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+88.9202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10094
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.1119
_refine_ls_wR_factor_ref         0.3129
_refine_ls_wR_factor_gt          0.3004
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74994(10) 0.25366(8) 0.25613(6) 0.0086(2) Uani 1 1 d . . . . .
P1 P 0.8024(2) 0.29122(17) 0.12236(13) 0.0112(4) Uani 1 1 d . . . . .
P2 P 0.7066(2) 0.09783(17) 0.31763(13) 0.0120(4) Uani 1 1 d . . . . .
P3 P 0.9222(2) 0.28449(17) 0.30638(13) 0.0111(4) Uani 1 1 d . . . . .
P4 P 0.5672(2) 0.35011(17) 0.28269(13) 0.0121(4) Uani 1 1 d . . . . .
C1 C 0.9571(8) 0.2342(7) 0.0714(5) 0.0150(16) Uani 1 1 d . . . . .
C2 C 1.0028(9) 0.1357(7) 0.1047(6) 0.0191(18) Uani 1 1 d . . . . .
H2 H 0.955775 0.102529 0.153582 0.023 Uiso 1 1 calc R U . . .
C3 C 1.1156(10) 0.0843(8) 0.0685(7) 0.026(2) Uani 1 1 d . . . . .
H3 H 1.143125 0.016097 0.091221 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1881(10) 0.1346(9) -0.0022(7) 0.029(2) Uani 1 1 d . . . . .
H4 H 1.265397 0.101036 -0.027558 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1450(10) 0.2341(9) -0.0344(6) 0.028(2) Uani 1 1 d . . . . .
H5 H 1.195236 0.269022 -0.081102 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0299(9) 0.2840(8) 0.0003(6) 0.0214(19) Uani 1 1 d . . . . .
H6 H 1.000680 0.350945 -0.023853 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6980(9) 0.2630(8) 0.0483(5) 0.0177(17) Uani 1 1 d . . . . .
C8 C 0.7046(10) 0.1624(8) 0.0270(6) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.764934 0.110500 0.048421 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6230(10) 0.1370(9) -0.0255(6) 0.027(2) Uani 1 1 d . . . . .
H9 H 0.627844 0.068240 -0.038933 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5355(10) 0.2128(9) -0.0578(6) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.479833 0.195605 -0.092917 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5294(10) 0.3126(10) -0.0390(6) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.470127 0.364342 -0.061813 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6100(9) 0.3389(8) 0.0137(6) 0.0207(19) Uani 1 1 d . . . . .
H12 H 0.605130 0.408216 0.026100 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8176(9) 0.4313(7) 0.0885(5) 0.0159(16) Uani 1 1 d . . . . .
H13A H 0.893338 0.452528 0.107627 0.024 Uiso 1 1 calc R U . . .
H13B H 0.739699 0.471118 0.111714 0.024 Uiso 1 1 calc R U . . .
H13C H 0.827732 0.444534 0.028245 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5646(9) 0.0405(7) 0.2937(6) 0.0167(17) Uani 1 1 d . . . . .
C15 C 0.4923(10) -0.0317(8) 0.3496(6) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.518783 -0.056743 0.401531 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3809(10) -0.0667(8) 0.3286(7) 0.027(2) Uani 1 1 d . . . . .
H16 H 0.332241 -0.114856 0.366636 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3418(10) -0.0315(9) 0.2528(7) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.265838 -0.054620 0.239307 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4137(10) 0.0377(9) 0.1969(7) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.387885 0.061376 0.144618 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5250(9) 0.0727(8) 0.2177(6) 0.0208(19) Uani 1 1 d . . . . .
H19 H 0.574201 0.119507 0.178647 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8280(9) -0.0149(7) 0.3091(6) 0.0180(18) Uani 1 1 d . . . . .
C21 C 0.9059(9) -0.0495(7) 0.3709(7) 0.022(2) Uani 1 1 d . . . . .
H21 H 0.889703 -0.020317 0.421165 0.027 Uiso 1 1 calc R U . . .
C22 C 1.0061(10) -0.1262(8) 0.3589(8) 0.029(2) Uani 1 1 d . . . . .
H22 H 1.057309 -0.149209 0.401431 0.035 Uiso 1 1 calc R U . . .
C23 C 1.0327(10) -0.1694(8) 0.2863(8) 0.033(3) Uani 1 1 d . . . . .
H23 H 1.103188 -0.220121 0.277831 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9530(10) -0.1368(8) 0.2249(7) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.968982 -0.167836 0.175526 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8519(10) -0.0605(7) 0.2350(7) 0.023(2) Uani 1 1 d . . . . .
H25 H 0.799500 -0.039157 0.192943 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6696(9) 0.0901(7) 0.4311(5) 0.0174(17) Uani 1 1 d . . . . .
H26A H 0.662188 0.017453 0.455234 0.026 Uiso 1 1 calc R U . . .
H26B H 0.587863 0.130808 0.446085 0.026 Uiso 1 1 calc R U . . .
H26C H 0.739265 0.118059 0.452127 0.026 Uiso 1 1 calc R U . . .
C27 C 0.9014(8) 0.3234(6) 0.4114(5) 0.0130(16) Uani 1 1 d . . . . .
C28 C 0.7770(9) 0.3337(7) 0.4547(6) 0.0178(17) Uani 1 1 d . . . . .
H28 H 0.705754 0.319300 0.430383 0.021 Uiso 1 1 calc R U . . .
C29 C 0.7549(10) 0.3647(8) 0.5331(6) 0.0206(19) Uani 1 1 d . . . . .
H29 H 0.669707 0.371140 0.562369 0.025 Uiso 1 1 calc R U . . .
C30 C 0.8608(10) 0.3862(8) 0.5679(6) 0.0219(19) Uani 1 1 d . . . . .
H30 H 0.847071 0.408339 0.620956 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9859(10) 0.3755(7) 0.5258(6) 0.0201(19) Uani 1 1 d . . . . .
H31 H 1.057185 0.388653 0.550570 0.024 Uiso 1 1 calc R U . . .
C32 C 1.0065(8) 0.3456(7) 0.4476(5) 0.0150(16) Uani 1 1 d . . . . .
H32 H 1.091692 0.340011 0.418299 0.018 Uiso 1 1 calc R U . . .
C33 C 1.0251(8) 0.3858(7) 0.2487(5) 0.0141(16) Uani 1 1 d . . . . .
C34 C 1.1140(8) 0.3631(8) 0.1790(6) 0.0178(18) Uani 1 1 d . . . . .
H34 H 1.126763 0.294090 0.165583 0.021 Uiso 1 1 calc R U . . .
C35 C 1.1832(9) 0.4410(9) 0.1298(6) 0.022(2) Uani 1 1 d . . . . .
H35 H 1.244113 0.424634 0.083726 0.027 Uiso 1 1 calc R U . . .
C36 C 1.1631(10) 0.5417(9) 0.1480(6) 0.028(2) Uani 1 1 d . . . . .
H36 H 1.207929 0.595027 0.113130 0.033 Uiso 1 1 calc R U . . .
C37 C 1.0778(10) 0.5661(8) 0.2169(6) 0.022(2) Uani 1 1 d . . . . .
H37 H 1.066369 0.635430 0.229616 0.027 Uiso 1 1 calc R U . . .
C38 C 1.0085(9) 0.4885(7) 0.2679(6) 0.0180(18) Uani 1 1 d . . . . .
H38 H 0.950613 0.505230 0.315146 0.022 Uiso 1 1 calc R U . . .
C39 C 1.0511(8) 0.1768(7) 0.3168(6) 0.0178(17) Uani 1 1 d . . . . .
H39A H 1.074163 0.148066 0.264547 0.027 Uiso 1 1 calc R U . . .
H39B H 1.019500 0.122235 0.360307 0.027 Uiso 1 1 calc R U . . .
H39C H 1.127437 0.203434 0.331114 0.027 Uiso 1 1 calc R U . . .
C40 C 0.5701(8) 0.4932(7) 0.2760(5) 0.0149(16) Uani 1 1 d . . . . .
C41 C 0.4561(9) 0.5612(7) 0.2784(6) 0.0190(18) Uani 1 1 d . . . . .
H41 H 0.373729 0.534072 0.286835 0.023 Uiso 1 1 calc R U . . .
C42 C 0.4659(11) 0.6683(8) 0.2681(6) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.389482 0.713852 0.268046 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5847(11) 0.7096(8) 0.2580(6) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.589922 0.782696 0.251798 0.029 Uiso 1 1 calc R U . . .
C44 C 0.6954(10) 0.6428(7) 0.2572(6) 0.0222(19) Uani 1 1 d . . . . .
H44 H 0.777302 0.670487 0.250461 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6888(9) 0.5351(7) 0.2661(6) 0.0189(18) Uani 1 1 d . . . . .
H45 H 0.766025 0.490339 0.265420 0.023 Uiso 1 1 calc R U . . .
C46 C 0.4598(8) 0.3225(7) 0.3820(5) 0.0137(16) Uani 1 1 d . . . . .
C47 C 0.3816(9) 0.2394(7) 0.3933(6) 0.0177(17) Uani 1 1 d . . . . .
H47 H 0.378536 0.202337 0.348514 0.021 Uiso 1 1 calc R U . . .
C48 C 0.3076(9) 0.2101(7) 0.4696(6) 0.0198(18) Uani 1 1 d . . . . .
H48 H 0.254664 0.153751 0.476000 0.024 Uiso 1 1 calc R U . . .
C49 C 0.3113(9) 0.2634(8) 0.5366(6) 0.0210(19) Uani 1 1 d . . . . .
H49 H 0.263949 0.241960 0.588980 0.025 Uiso 1 1 calc R U . . .
C50 C 0.3855(9) 0.3484(8) 0.5250(6) 0.0214(19) Uani 1 1 d . . . . .
H50 H 0.386511 0.386755 0.569419 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4587(8) 0.3777(7) 0.4483(5) 0.0158(17) Uani 1 1 d . . . . .
H51 H 0.508399 0.436094 0.441250 0.019 Uiso 1 1 calc R U . . .
C52 C 0.4466(9) 0.3475(8) 0.2133(6) 0.0214(19) Uani 1 1 d . . . . .
H52A H 0.437502 0.275332 0.206354 0.032 Uiso 1 1 calc R U . . .
H52B H 0.475180 0.386702 0.159613 0.032 Uiso 1 1 calc R U . . .
H52C H 0.363029 0.378908 0.237213 0.032 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.195(2) . ?
Ni1 P2 2.195(2) . ?
Ni1 P3 2.203(2) . ?
Ni1 P4 2.208(2) . ?
P1 C13 1.847(9) . ?
P1 C1 1.848(9) . ?
P1 C7 1.868(9) . ?
P2 C26 1.851(9) . ?
P2 C14 1.854(9) . ?
P2 C20 1.854(9) . ?
P3 C33 1.851(9) . ?
P3 C27 1.857(9) . ?
P3 C39 1.860(9) . ?
P4 C52 1.847(9) . ?
P4 C46 1.854(8) . ?
P4 C40 1.857(9) . ?
C1 C2 1.394(13) . ?
C1 C6 1.410(12) . ?
C2 C3 1.395(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(14) . ?
C7 C12 1.409(13) . ?
C8 C9 1.407(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.386(13) . ?
C14 C15 1.411(13) . ?
C15 C16 1.408(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.408(13) . ?
C20 C25 1.418(14) . ?
C21 C22 1.389(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.393(12) . ?
C27 C32 1.410(11) . ?
C28 C29 1.396(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.409(13) . ?
C33 C34 1.413(12) . ?
C34 C35 1.396(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.388(13) . ?
C40 C41 1.416(12) . ?
C41 C42 1.395(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(13) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.396(12) . ?
C46 C47 1.398(12) . ?
C47 C48 1.400(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.400(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(12) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
_geom_angle_publ_flag
P1 Ni1 P2 123.67(9) . . ?
P1 Ni1 P3 104.08(9) . . ?
P2 Ni1 P3 103.54(9) . . ?
P1 Ni1 P4 103.15(9) . . ?
P2 Ni1 P4 104.16(9) . . ?
P3 Ni1 P4 119.61(10) . . ?
C13 P1 C1 101.3(4) . . ?
C13 P1 C7 99.9(4) . . ?
C1 P1 C7 97.4(4) . . ?
C13 P1 Ni1 113.3(3) . . ?
C1 P1 Ni1 119.2(3) . . ?
C7 P1 Ni1 122.0(3) . . ?
C26 P2 C14 101.2(4) . . ?
C26 P2 C20 99.7(4) . . ?
C14 P2 C20 99.5(4) . . ?
C26 P2 Ni1 113.5(3) . . ?
C14 P2 Ni1 118.3(3) . . ?
C20 P2 Ni1 121.3(3) . . ?
C33 P3 C27 100.2(4) . . ?
C33 P3 C39 98.0(4) . . ?
C27 P3 C39 99.7(4) . . ?
C33 P3 Ni1 118.5(3) . . ?
C27 P3 Ni1 118.9(3) . . ?
C39 P3 Ni1 117.6(3) . . ?
C52 P4 C46 98.0(4) . . ?
C52 P4 C40 98.5(4) . . ?
C46 P4 C40 100.4(4) . . ?
C52 P4 Ni1 115.9(3) . . ?
C46 P4 Ni1 120.2(3) . . ?
C40 P4 Ni1 119.5(3) . . ?
C2 C1 C6 118.5(8) . . ?
C2 C1 P1 117.8(7) . . ?
C6 C1 P1 123.7(7) . . ?
C1 C2 C3 122.0(9) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.2(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.1(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.6(9) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C8 C7 C12 118.2(9) . . ?
C8 C7 P1 119.4(7) . . ?
C12 C7 P1 122.5(7) . . ?
C7 C8 C9 120.9(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 119.9(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.6(10) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.3(10) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.1(9) . . ?
C19 C14 P2 118.1(7) . . ?
C15 C14 P2 123.7(7) . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.5(9) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(9) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 121.5(9) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C25 119.1(9) . . ?
C21 C20 P2 121.6(8) . . ?
C25 C20 P2 119.0(7) . . ?
C22 C21 C20 120.4(10) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.7(10) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.6(10) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 119.0(10) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.0(8) . . ?
C28 C27 P3 118.5(6) . . ?
C32 C27 P3 122.4(7) . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 118.7(9) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 120.8(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.9(9) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.3(8) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C38 C33 C34 118.7(8) . . ?
C38 C33 P3 121.3(7) . . ?
C34 C33 P3 119.7(7) . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.9(9) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(9) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.3(9) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.7(9) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
P3 C39 H39A 109.5 . . ?
P3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.9(8) . . ?
C45 C40 P4 118.6(7) . . ?
C41 C40 P4 122.4(7) . . ?
C42 C41 C40 119.4(9) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 121.4(9) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 118.9(9) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 121.0(10) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 120.3(9) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C51 C46 C47 118.0(8) . . ?
C51 C46 P4 122.7(6) . . ?
C47 C46 P4 119.2(7) . . ?
C46 C47 C48 121.1(8) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C49 120.3(9) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 118.9(9) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.4(9) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 121.2(8) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
P4 C52 H52A 109.5 . . ?
P4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
P4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         4.928
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.190


# start Validation Reply Form
_vrf_PLAT094_PPh2Me4Ni           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 6.71 Report
RESPONSE: Structure contains significant residual electron density but in chemically non-sensical positions. 
Twinning is strongly suspected but all suggested twin laws lead to no improvement. 
Multiple crystals exhibited the same issue.
;
_vrf_PLAT097_PPh2Me4Ni           
;
PROBLEM: Large Reported Max. (Positive) Residual Density 4.93 eA-3
RESPONSE: Structure contains significant residual electron density but in chemically non-sensical positions. 
Twinning is strongly suspected but all suggested twin laws lead to no improvement.
Multiple crystals exhibited the same issue.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_transPPh2Me2NiCl2
_database_code_depnum_ccdc_archive 'CCDC 2109558'
loop_
_audit_author_name
_audit_author_address
'Rodger Henry'
;Abbvie
United States of America
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Cl2 Ni P2'
_chemical_formula_sum            'C26 H26 Cl2 Ni P2'
_chemical_formula_weight         530.02

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.345(8)
_cell_length_b                   15.097(13)
_cell_length_c                   9.749(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.171(10)
_cell_angle_gamma                90
_cell_volume                     1264.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6703
_cell_measurement_theta_min      2.5585
_cell_measurement_theta_max      27.353

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.845
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            14293
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2843
_reflns_number_gt                2447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4 (Bruker, 2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2.01'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+0.1654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2843
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.000000 0.500000 0.500000 0.01023(9) Uani 1 2 d S . P . .
Cl1 Cl 0.89961(4) 0.40450(3) 0.60328(4) 0.01674(11) Uani 1 1 d . . . . .
P1 P 0.82146(4) 0.46510(3) 0.27411(4) 0.01118(11) Uani 1 1 d . . . . .
C1 C 0.89320(16) 0.37398(11) 0.19617(16) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.96079(18) 0.30056(12) 0.28717(17) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.966550 0.298717 0.386615 0.020 Uiso 1 1 calc R U . . .
C3 C 1.01932(19) 0.23058(13) 0.23213(19) 0.0199(4) Uani 1 1 d . . . . .
H3 H 1.064458 0.181039 0.294191 0.024 Uiso 1 1 calc R U . . .
C4 C 1.01227(19) 0.23252(13) 0.08607(19) 0.0213(4) Uani 1 1 d . . . . .
H4 H 1.052714 0.184691 0.048987 0.026 Uiso 1 1 calc R U . . .
C5 C 0.94574(19) 0.30487(13) -0.00396(18) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.940183 0.306297 -0.103351 0.024 Uiso 1 1 calc R U . . .
C6 C 0.88683(18) 0.37566(12) 0.04985(17) 0.0168(3) Uani 1 1 d . . . . .
H6 H 0.842303 0.425111 -0.012673 0.020 Uiso 1 1 calc R U . . .
C7 C 0.63051(16) 0.43046(11) 0.26485(16) 0.0126(3) Uani 1 1 d . . . . .
C8 C 0.55817(17) 0.35080(11) 0.20123(16) 0.0141(3) Uani 1 1 d . . . . .
H8 H 0.611444 0.309124 0.165414 0.017 Uiso 1 1 calc R U . . .
C9 C 0.40703(17) 0.33256(12) 0.19040(17) 0.0164(3) Uani 1 1 d . . . . .
H9 H 0.357719 0.278554 0.147028 0.020 Uiso 1 1 calc R U . . .
C10 C 0.32931(18) 0.39348(12) 0.24312(17) 0.0170(4) Uani 1 1 d . . . . .
H10 H 0.226861 0.380893 0.235540 0.020 Uiso 1 1 calc R U . . .
C11 C 0.40031(18) 0.47271(12) 0.30685(17) 0.0171(4) Uani 1 1 d . . . . .
H11 H 0.346488 0.514329 0.342154 0.021 Uiso 1 1 calc R U . . .
C12 C 0.55107(18) 0.49067(12) 0.31860(17) 0.0157(3) Uani 1 1 d . . . . .
H12 H 0.600375 0.544357 0.363579 0.019 Uiso 1 1 calc R U . . .
C13 C 0.76574(19) 0.55205(12) 0.13279(17) 0.0180(4) Uani 1 1 d . . . . .
H13A H 0.684234 0.529823 0.040723 0.027 Uiso 1 1 calc R U . . .
H13B H 0.856641 0.569689 0.112843 0.027 Uiso 1 1 calc R U . . .
H13C H 0.726418 0.603343 0.168890 0.027 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.1716(12) . ?
Ni1 Cl1 2.1717(12) 3_766 ?
Ni1 P1 2.2405(15) . ?
Ni1 P1 2.2405(15) 3_766 ?
P1 C1 1.822(2) . ?
P1 C13 1.824(2) . ?
P1 C7 1.827(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(2) . ?
C7 C12 1.399(2) . ?
C8 C9 1.402(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
_geom_angle_publ_flag
Cl1 Ni1 Cl1 180.0 . 3_766 ?
Cl1 Ni1 P1 90.52(6) . . ?
Cl1 Ni1 P1 89.48(6) 3_766 . ?
Cl1 Ni1 P1 89.48(6) . 3_766 ?
Cl1 Ni1 P1 90.52(6) 3_766 3_766 ?
P1 Ni1 P1 180.0 . 3_766 ?
C1 P1 C13 105.71(10) . . ?
C1 P1 C7 106.01(8) . . ?
C13 P1 C7 100.70(8) . . ?
C1 P1 Ni1 109.48(7) . . ?
C13 P1 Ni1 117.00(8) . . ?
C7 P1 Ni1 116.81(7) . . ?
C2 C1 C6 118.98(16) . . ?
C2 C1 P1 118.69(13) . . ?
C6 C1 P1 122.31(13) . . ?
C3 C2 C1 120.20(16) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.55(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.38(16) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.70(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.18(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 119.29(15) . . ?
C8 C7 P1 124.05(12) . . ?
C12 C7 P1 116.57(13) . . ?
C7 C8 C9 119.94(15) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.99(17) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.51(16) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.55(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.71(16) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 173.16(12) . . . . ?
C7 P1 C1 C2 -80.50(13) . . . . ?
Ni1 P1 C1 C2 46.31(13) . . . . ?
C13 P1 C1 C6 -5.17(15) . . . . ?
C7 P1 C1 C6 101.17(14) . . . . ?
Ni1 P1 C1 C6 -132.02(12) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
P1 C1 C2 C3 -178.83(12) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
P1 C1 C6 C5 178.90(12) . . . . ?
C1 P1 C7 C8 -3.14(15) . . . . ?
C13 P1 C7 C8 106.79(15) . . . . ?
Ni1 P1 C7 C8 -125.40(12) . . . . ?
C1 P1 C7 C12 -179.73(11) . . . . ?
C13 P1 C7 C12 -69.80(15) . . . . ?
Ni1 P1 C7 C12 58.01(13) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
P1 C7 C8 C9 -175.78(12) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C10 C11 C12 C7 1.0(2) . . . . ?
C8 C7 C12 C11 -1.2(2) . . . . ?
P1 C7 C12 C11 175.60(12) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.075

