# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_l1053a
_database_code_depnum_ccdc_archive 'CCDC 2365514'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Ni P3'
_chemical_formula_sum            'C56 H45 Ni P3'
_chemical_formula_weight         869.54

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      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                   9.5744(4)
_cell_length_b                   23.4453(7)
_cell_length_c                   21.3424(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.245(2)
_cell_angle_gamma                90
_cell_volume                     4714.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16894
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      27.51

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0044327 0.0098554 0.0459003 0.0747394 -0.0297238 0.0123071
0.0751994 0.0289610 -0.0029886
'Nonius RMAT' 0.0043005 0.0064976 0.0466139 0.0733733 -0.0306138 0.0097130
0.0765404 0.0289819 -0.0001907

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4834
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90775
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         27.766
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12991
_reflns_number_gt                7764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Twinabs, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12991
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.43949(5) 0.34882(2) 0.20548(2) 0.01791(13) Uani 1 1 d . . . . .
P11 P 0.30279(11) 0.31054(4) 0.12459(5) 0.0217(2) Uani 1 1 d . . . . .
P21 P 0.40167(11) 0.43897(4) 0.22159(5) 0.0212(2) Uani 1 1 d . . . . .
C11 C 0.4352(5) 0.29207(18) 0.0760(2) 0.0290(10) Uani 1 1 d . . . . .
C21 C 0.4196(5) 0.25324(19) 0.0265(2) 0.0419(12) Uani 1 1 d . . . . .
H21 H 0.331050 0.234626 0.013473 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5323(6) 0.2412(2) -0.0044(3) 0.0623(18) Uani 1 1 d . . . . .
H31 H 0.522486 0.213810 -0.037754 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6588(6) 0.2698(3) 0.0143(3) 0.0669(18) Uani 1 1 d . . . . .
H41 H 0.736839 0.260950 -0.005950 0.080 Uiso 1 1 calc R U . . .
C51 C 0.6758(5) 0.3110(2) 0.0616(3) 0.0495(14) Uani 1 1 d . . . . .
H51 H 0.763512 0.330620 0.072846 0.059 Uiso 1 1 calc R U . . .
C61 C 0.5620(5) 0.32360(18) 0.0929(2) 0.0310(10) Uani 1 1 d . . . . .
C71 C 0.5743(4) 0.36824(17) 0.1456(2) 0.0274(10) Uani 1 1 d . . . . .
C81 C 0.5599(4) 0.43045(17) 0.1261(2) 0.0257(9) Uani 1 1 d . . . . .
C91 C 0.6218(5) 0.4514(2) 0.0764(2) 0.0373(11) Uani 1 1 d . . . . .
H91 H 0.670669 0.426189 0.052977 0.045 Uiso 1 1 calc R U . . .
C101 C 0.6124(5) 0.5091(2) 0.0608(2) 0.0422(13) Uani 1 1 d . . . . .
H101 H 0.657404 0.522756 0.027431 0.051 Uiso 1 1 calc R U . . .
C111 C 0.5407(5) 0.5463(2) 0.0919(2) 0.0418(12) Uani 1 1 d . . . . .
H111 H 0.532886 0.585331 0.079653 0.050 Uiso 1 1 calc R U . . .
C121 C 0.4786(5) 0.52654(17) 0.1422(2) 0.0323(11) Uani 1 1 d . . . . .
H121 H 0.429719 0.552457 0.164854 0.039 Uiso 1 1 calc R U . . .
C131 C 0.4874(4) 0.46946(17) 0.15942(19) 0.0263(10) Uani 1 1 d . . . . .
C141 C 0.2080(4) 0.24477(17) 0.13663(19) 0.0263(10) Uani 1 1 d . . . . .
C151 C 0.2683(5) 0.19103(17) 0.1364(2) 0.0350(11) Uani 1 1 d . . . . .
H151 H 0.359396 0.186792 0.125095 0.042 Uiso 1 1 calc R U . . .
C161 C 0.1958(6) 0.14302(19) 0.1526(2) 0.0462(14) Uani 1 1 d . . . . .
H161 H 0.238150 0.106377 0.152732 0.055 Uiso 1 1 calc R U . . .
C171 C 0.0638(7) 0.1486(2) 0.1684(2) 0.0532(15) Uani 1 1 d . . . . .
H171 H 0.014457 0.115761 0.178792 0.064 Uiso 1 1 calc R U . . .
C181 C 0.0027(6) 0.2015(2) 0.1691(2) 0.0492(14) Uani 1 1 d . . . . .
H181 H -0.088787 0.205323 0.179999 0.059 Uiso 1 1 calc R U . . .
C191 C 0.0753(5) 0.24988(19) 0.1537(2) 0.0356(11) Uani 1 1 d . . . . .
H191 H 0.033495 0.286506 0.155013 0.043 Uiso 1 1 calc R U . . .
C201 C 0.1702(4) 0.34643(18) 0.06365(19) 0.0261(9) Uani 1 1 d . . . . .
C211 C 0.1883(4) 0.40463(17) 0.0533(2) 0.0276(10) Uani 1 1 d . . . . .
H211 H 0.264744 0.424528 0.078503 0.033 Uiso 1 1 calc R U . . .
C221 C 0.0959(4) 0.4336(2) 0.0066(2) 0.0355(11) Uani 1 1 d . . . . .
H221 H 0.108303 0.473361 0.000934 0.043 Uiso 1 1 calc R U . . .
C231 C -0.0121(5) 0.4058(2) -0.0311(2) 0.0403(12) Uani 1 1 d . . . . .
H231 H -0.073193 0.425737 -0.063707 0.048 Uiso 1 1 calc R U . . .
C241 C -0.0326(5) 0.3483(2) -0.0217(2) 0.0407(12) Uani 1 1 d . . . . .
H241 H -0.109769 0.328946 -0.047031 0.049 Uiso 1 1 calc R U . . .
C251 C 0.0591(5) 0.31879(19) 0.0246(2) 0.0338(11) Uani 1 1 d . . . . .
H251 H 0.045937 0.279020 0.029736 0.041 Uiso 1 1 calc R U . . .
C261 C 0.4905(4) 0.47612(15) 0.2931(2) 0.0237(9) Uani 1 1 d . . . . .
C271 C 0.6277(4) 0.49844(17) 0.2977(2) 0.0320(10) Uani 1 1 d . . . . .
H271 H 0.674726 0.497130 0.262073 0.038 Uiso 1 1 calc R U . . .
C281 C 0.6946(5) 0.52262(18) 0.3549(3) 0.0440(14) Uani 1 1 d . . . . .
H281 H 0.787387 0.537999 0.358017 0.053 Uiso 1 1 calc R U . . .
C291 C 0.6275(6) 0.52450(19) 0.4074(3) 0.0467(14) Uani 1 1 d . . . . .
H291 H 0.673965 0.540862 0.446302 0.056 Uiso 1 1 calc R U . . .
C301 C 0.4939(6) 0.50255(19) 0.4025(2) 0.0440(13) Uani 1 1 d . . . . .
H301 H 0.446990 0.504216 0.438111 0.053 Uiso 1 1 calc R U . . .
C311 C 0.4262(5) 0.47799(17) 0.3465(2) 0.0323(11) Uani 1 1 d . . . . .
H311 H 0.334245 0.462102 0.344489 0.039 Uiso 1 1 calc R U . . .
C321 C 0.2248(4) 0.47124(16) 0.21080(19) 0.0217(9) Uani 1 1 d . . . . .
C331 C 0.1982(4) 0.52800(17) 0.2231(2) 0.0299(10) Uani 1 1 d . . . . .
H331 H 0.275313 0.552605 0.238762 0.036 Uiso 1 1 calc R U . . .
C341 C 0.0615(5) 0.54932(19) 0.2129(2) 0.0394(12) Uani 1 1 d . . . . .
H341 H 0.044854 0.588450 0.220476 0.047 Uiso 1 1 calc R U . . .
C351 C -0.0511(5) 0.5130(2) 0.1914(2) 0.0427(13) Uani 1 1 d . . . . .
H351 H -0.145159 0.527605 0.183680 0.051 Uiso 1 1 calc R U . . .
C361 C -0.0281(5) 0.45612(19) 0.1812(2) 0.0384(12) Uani 1 1 d . . . . .
H361 H -0.106194 0.431461 0.167437 0.046 Uiso 1 1 calc R U . . .
C371 C 0.1088(4) 0.43480(18) 0.1911(2) 0.0284(10) Uani 1 1 d . . . . .
H371 H 0.124438 0.395405 0.184547 0.034 Uiso 1 1 calc R U . . .
C381 C 0.6530(4) 0.35412(19) 0.2053(2) 0.0239(9) Uani 1 1 d . . . . .
H38A H 0.707(5) 0.3168(19) 0.212(2) 0.049(14) Uiso 1 1 d . . . . .
H38B H 0.698(4) 0.3861(16) 0.2344(18) 0.027(11) Uiso 1 1 d . . . . .
P12 P 0.44288(11) 0.29715(4) 0.28956(5) 0.0208(2) Uani 1 1 d . . . . .
C12 C 0.2706(4) 0.27274(16) 0.30459(18) 0.0230(9) Uani 1 1 d . . . . .
C22 C 0.1671(4) 0.31480(19) 0.3030(2) 0.0303(10) Uani 1 1 d . . . . .
H22 H 0.189163 0.353007 0.293638 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0327(5) 0.3021(2) 0.3149(2) 0.0393(12) Uani 1 1 d . . . . .
H32 H -0.036054 0.331467 0.314184 0.047 Uiso 1 1 calc R U . . .
C42 C -0.0003(5) 0.2465(2) 0.3279(2) 0.0446(13) Uani 1 1 d . . . . .
H42 H -0.092396 0.237320 0.335617 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1002(5) 0.2047(2) 0.3295(2) 0.0421(12) Uani 1 1 d . . . . .
H52 H 0.076996 0.166447 0.338403 0.051 Uiso 1 1 calc R U . . .
C62 C 0.2358(5) 0.21731(18) 0.3183(2) 0.0321(10) Uani 1 1 d . . . . .
H62 H 0.304559 0.187864 0.320090 0.038 Uiso 1 1 calc R U . . .
C72 C 0.5525(4) 0.23230(16) 0.2927(2) 0.0248(9) Uani 1 1 d . . . . .
C82 C 0.5894(4) 0.21113(18) 0.2370(2) 0.0324(10) Uani 1 1 d . . . . .
H82 H 0.553335 0.229133 0.197578 0.039 Uiso 1 1 calc R U . . .
C92 C 0.6783(4) 0.16409(17) 0.2380(2) 0.0366(12) Uani 1 1 d . . . . .
H92 H 0.701120 0.150008 0.199335 0.044 Uiso 1 1 calc R U . . .
C102 C 0.7325(4) 0.13816(18) 0.2940(3) 0.0380(12) Uani 1 1 d . . . . .
H102 H 0.794299 0.106392 0.294484 0.046 Uiso 1 1 calc R U . . .
C112 C 0.6977(4) 0.15809(17) 0.3500(2) 0.0357(11) Uani 1 1 d . . . . .
H112 H 0.735285 0.139804 0.389098 0.043 Uiso 1 1 calc R U . . .
C122 C 0.6083(4) 0.20451(17) 0.3497(2) 0.0307(10) Uani 1 1 d . . . . .
H122 H 0.584612 0.217659 0.388613 0.037 Uiso 1 1 calc R U . . .
C132 C 0.5164(4) 0.32897(15) 0.36699(18) 0.0210(9) Uani 1 1 d . . . . .
C142 C 0.6494(4) 0.35565(17) 0.3734(2) 0.0282(10) Uani 1 1 d . . . . .
H142 H 0.696538 0.357282 0.337821 0.034 Uiso 1 1 calc R U . . .
C152 C 0.7122(5) 0.37939(18) 0.4301(2) 0.0371(11) Uani 1 1 d . . . . .
H152 H 0.801467 0.397825 0.433104 0.045 Uiso 1 1 calc R U . . .
C162 C 0.6480(5) 0.37692(18) 0.4826(2) 0.0391(12) Uani 1 1 d . . . . .
H162 H 0.692970 0.393168 0.521842 0.047 Uiso 1 1 calc R U . . .
C172 C 0.5175(5) 0.35063(19) 0.4780(2) 0.0410(12) Uani 1 1 d . . . . .
H172 H 0.472062 0.348901 0.514107 0.049 Uiso 1 1 calc R U . . .
C182 C 0.4530(5) 0.32679(18) 0.4208(2) 0.0317(10) Uani 1 1 d . . . . .
H182 H 0.363556 0.308548 0.418174 0.038 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 C71 2.024(4) . ?
Ni1 C381 2.048(4) . ?
Ni1 P12 2.1607(11) . ?
Ni1 P11 2.1669(11) . ?
Ni1 P21 2.1818(11) . ?
P11 C11 1.827(4) . ?
P11 C141 1.830(4) . ?
P11 C201 1.851(4) . ?
P21 C131 1.825(4) . ?
P21 C261 1.830(4) . ?
P21 C321 1.832(4) . ?
C11 C21 1.382(6) . ?
C11 C61 1.412(6) . ?
C21 C31 1.391(6) . ?
C21 H21 0.9500 . ?
C31 C41 1.379(7) . ?
C31 H31 0.9500 . ?
C41 C51 1.387(7) . ?
C41 H41 0.9500 . ?
C51 C61 1.406(6) . ?
C51 H51 0.9500 . ?
C61 C71 1.525(6) . ?
C71 C381 1.400(6) . ?
C71 C81 1.516(5) . ?
C81 C91 1.395(6) . ?
C81 C131 1.413(5) . ?
C91 C101 1.392(6) . ?
C91 H91 0.9500 . ?
C101 C111 1.354(7) . ?
C101 H101 0.9500 . ?
C111 C121 1.397(6) . ?
C111 H111 0.9500 . ?
C121 C131 1.386(5) . ?
C121 H121 0.9500 . ?
C141 C151 1.386(6) . ?
C141 C191 1.388(6) . ?
C151 C161 1.398(6) . ?
C151 H151 0.9500 . ?
C161 C171 1.370(7) . ?
C161 H161 0.9500 . ?
C171 C181 1.374(7) . ?
C171 H171 0.9500 . ?
C181 C191 1.399(6) . ?
C181 H181 0.9500 . ?
C191 H191 0.9500 . ?
C201 C251 1.389(6) . ?
C201 C211 1.398(5) . ?
C211 C221 1.387(6) . ?
C211 H211 0.9500 . ?
C221 C231 1.359(6) . ?
C221 H221 0.9500 . ?
C231 C241 1.382(6) . ?
C231 H231 0.9500 . ?
C241 C251 1.384(6) . ?
C241 H241 0.9500 . ?
C251 H251 0.9500 . ?
C261 C311 1.390(6) . ?
C261 C271 1.401(6) . ?
C271 C281 1.395(6) . ?
C271 H271 0.9500 . ?
C281 C291 1.388(7) . ?
C281 H281 0.9500 . ?
C291 C301 1.365(7) . ?
C291 H291 0.9500 . ?
C301 C311 1.380(6) . ?
C301 H301 0.9500 . ?
C311 H311 0.9500 . ?
C321 C331 1.389(5) . ?
C321 C371 1.405(5) . ?
C331 C341 1.382(5) . ?
C331 H331 0.9500 . ?
C341 C351 1.385(6) . ?
C341 H341 0.9500 . ?
C351 C361 1.376(6) . ?
C351 H351 0.9500 . ?
C361 C371 1.383(6) . ?
C361 H361 0.9500 . ?
C371 H371 0.9500 . ?
C381 H38A 1.01(5) . ?
C381 H38B 1.02(4) . ?
P12 C12 1.827(4) . ?
P12 C132 1.836(4) . ?
P12 C72 1.842(4) . ?
C12 C62 1.386(5) . ?
C12 C22 1.394(5) . ?
C22 C32 1.388(6) . ?
C22 H22 0.9500 . ?
C32 C42 1.381(6) . ?
C32 H32 0.9500 . ?
C42 C52 1.371(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.394(6) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C72 C82 1.391(6) . ?
C72 C122 1.400(6) . ?
C82 C92 1.391(6) . ?
C82 H82 0.9500 . ?
C92 C102 1.358(6) . ?
C92 H92 0.9500 . ?
C102 C112 1.379(6) . ?
C102 H102 0.9500 . ?
C112 C122 1.384(6) . ?
C112 H112 0.9500 . ?
C122 H122 0.9500 . ?
C132 C182 1.392(5) . ?
C132 C142 1.403(5) . ?
C142 C152 1.371(6) . ?
C142 H142 0.9500 . ?
C152 C162 1.372(6) . ?
C152 H152 0.9500 . ?
C162 C172 1.381(6) . ?
C162 H162 0.9500 . ?
C172 C182 1.385(6) . ?
C172 H172 0.9500 . ?
C182 H182 0.9500 . ?

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
C71 Ni1 C381 40.22(16) . . ?
C71 Ni1 P12 137.21(12) . . ?
C381 Ni1 P12 99.66(12) . . ?
C71 Ni1 P11 87.28(12) . . ?
C381 Ni1 P11 119.02(13) . . ?
P12 Ni1 P11 110.31(4) . . ?
C71 Ni1 P21 91.38(12) . . ?
C381 Ni1 P21 97.77(13) . . ?
P12 Ni1 P21 113.00(4) . . ?
P11 Ni1 P21 115.66(4) . . ?
C11 P11 C141 106.9(2) . . ?
C11 P11 C201 99.63(18) . . ?
C141 P11 C201 100.75(19) . . ?
C11 P11 Ni1 99.71(14) . . ?
C141 P11 Ni1 118.77(13) . . ?
C201 P11 Ni1 127.83(14) . . ?
C131 P21 C261 102.55(19) . . ?
C131 P21 C321 105.79(19) . . ?
C261 P21 C321 100.98(18) . . ?
C131 P21 Ni1 98.98(14) . . ?
C261 P21 Ni1 121.80(12) . . ?
C321 P21 Ni1 123.78(13) . . ?
C21 C11 C61 120.8(4) . . ?
C21 C11 P11 126.7(3) . . ?
C61 C11 P11 112.5(3) . . ?
C11 C21 C31 120.6(4) . . ?
C11 C21 H21 119.7 . . ?
C31 C21 H21 119.7 . . ?
C41 C31 C21 118.6(5) . . ?
C41 C31 H31 120.7 . . ?
C21 C31 H31 120.7 . . ?
C31 C41 C51 122.2(5) . . ?
C31 C41 H41 118.9 . . ?
C51 C41 H41 118.9 . . ?
C41 C51 C61 119.4(5) . . ?
C41 C51 H51 120.3 . . ?
C61 C51 H51 120.3 . . ?
C51 C61 C11 118.2(4) . . ?
C51 C61 C71 121.9(4) . . ?
C11 C61 C71 119.9(4) . . ?
C381 C71 C81 119.0(4) . . ?
C381 C71 C61 117.9(4) . . ?
C81 C71 C61 117.9(4) . . ?
C381 C71 Ni1 70.8(2) . . ?
C81 C71 Ni1 110.6(3) . . ?
C61 C71 Ni1 109.7(3) . . ?
C91 C81 C131 117.9(4) . . ?
C91 C81 C71 121.2(4) . . ?
C131 C81 C71 120.9(3) . . ?
C101 C91 C81 120.5(4) . . ?
C101 C91 H91 119.8 . . ?
C81 C91 H91 119.8 . . ?
C111 C101 C91 121.7(4) . . ?
C111 C101 H101 119.2 . . ?
C91 C101 H101 119.2 . . ?
C101 C111 C121 119.0(4) . . ?
C101 C111 H111 120.5 . . ?
C121 C111 H111 120.5 . . ?
C131 C121 C111 120.7(4) . . ?
C131 C121 H121 119.6 . . ?
C111 C121 H121 119.6 . . ?
C121 C131 C81 120.2(4) . . ?
C121 C131 P21 123.8(3) . . ?
C81 C131 P21 115.9(3) . . ?
C151 C141 C191 118.7(4) . . ?
C151 C141 P11 123.2(3) . . ?
C191 C141 P11 117.6(3) . . ?
C141 C151 C161 120.3(5) . . ?
C141 C151 H151 119.8 . . ?
C161 C151 H151 119.8 . . ?
C171 C161 C151 120.3(5) . . ?
C171 C161 H161 119.8 . . ?
C151 C161 H161 119.8 . . ?
C161 C171 C181 120.1(5) . . ?
C161 C171 H171 119.9 . . ?
C181 C171 H171 119.9 . . ?
C171 C181 C191 120.0(5) . . ?
C171 C181 H181 120.0 . . ?
C191 C181 H181 120.0 . . ?
C141 C191 C181 120.5(5) . . ?
C141 C191 H191 119.7 . . ?
C181 C191 H191 119.7 . . ?
C251 C201 C211 117.6(4) . . ?
C251 C201 P11 124.5(3) . . ?
C211 C201 P11 117.8(3) . . ?
C221 C211 C201 120.7(4) . . ?
C221 C211 H211 119.7 . . ?
C201 C211 H211 119.7 . . ?
C231 C221 C211 120.7(4) . . ?
C231 C221 H221 119.6 . . ?
C211 C221 H221 119.6 . . ?
C221 C231 C241 119.7(4) . . ?
C221 C231 H231 120.1 . . ?
C241 C231 H231 120.1 . . ?
C231 C241 C251 120.1(4) . . ?
C231 C241 H241 119.9 . . ?
C251 C241 H241 119.9 . . ?
C241 C251 C201 121.1(4) . . ?
C241 C251 H251 119.5 . . ?
C201 C251 H251 119.5 . . ?
C311 C261 C271 118.5(4) . . ?
C311 C261 P21 119.4(3) . . ?
C271 C261 P21 121.8(3) . . ?
C281 C271 C261 119.4(5) . . ?
C281 C271 H271 120.3 . . ?
C261 C271 H271 120.3 . . ?
C291 C281 C271 120.9(5) . . ?
C291 C281 H281 119.6 . . ?
C271 C281 H281 119.6 . . ?
C301 C291 C281 119.2(5) . . ?
C301 C291 H291 120.4 . . ?
C281 C291 H291 120.4 . . ?
C291 C301 C311 120.9(5) . . ?
C291 C301 H301 119.6 . . ?
C311 C301 H301 119.6 . . ?
C301 C311 C261 121.0(4) . . ?
C301 C311 H311 119.5 . . ?
C261 C311 H311 119.5 . . ?
C331 C321 C371 118.5(4) . . ?
C331 C321 P21 124.7(3) . . ?
C371 C321 P21 116.8(3) . . ?
C341 C331 C321 121.2(4) . . ?
C341 C331 H331 119.4 . . ?
C321 C331 H331 119.4 . . ?
C331 C341 C351 119.3(4) . . ?
C331 C341 H341 120.4 . . ?
C351 C341 H341 120.4 . . ?
C361 C351 C341 120.7(4) . . ?
C361 C351 H351 119.6 . . ?
C341 C351 H351 119.6 . . ?
C351 C361 C371 120.0(4) . . ?
C351 C361 H361 120.0 . . ?
C371 C361 H361 120.0 . . ?
C361 C371 C321 120.2(4) . . ?
C361 C371 H371 119.9 . . ?
C321 C371 H371 119.9 . . ?
C71 C381 Ni1 68.9(2) . . ?
C71 C381 H38A 121(3) . . ?
Ni1 C381 H38A 115(3) . . ?
C71 C381 H38B 119(2) . . ?
Ni1 C381 H38B 111(2) . . ?
H38A C381 H38B 114(3) . . ?
C12 P12 C132 100.53(18) . . ?
C12 P12 C72 105.16(18) . . ?
C132 P12 C72 100.24(18) . . ?
C12 P12 Ni1 116.15(13) . . ?
C132 P12 Ni1 117.81(12) . . ?
C72 P12 Ni1 114.67(14) . . ?
C62 C12 C22 118.1(4) . . ?
C62 C12 P12 126.1(3) . . ?
C22 C12 P12 115.7(3) . . ?
C32 C22 C12 121.5(4) . . ?
C32 C22 H22 119.2 . . ?
C12 C22 H22 119.2 . . ?
C42 C32 C22 119.4(4) . . ?
C42 C32 H32 120.3 . . ?
C22 C32 H32 120.3 . . ?
C52 C42 C32 119.8(4) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C52 C62 121.0(4) . . ?
C42 C52 H52 119.5 . . ?
C62 C52 H52 119.5 . . ?
C12 C62 C52 120.2(4) . . ?
C12 C62 H62 119.9 . . ?
C52 C62 H62 119.9 . . ?
C82 C72 C122 117.5(4) . . ?
C82 C72 P12 119.6(3) . . ?
C122 C72 P12 122.9(3) . . ?
C72 C82 C92 121.2(4) . . ?
C72 C82 H82 119.4 . . ?
C92 C82 H82 119.4 . . ?
C102 C92 C82 120.4(5) . . ?
C102 C92 H92 119.8 . . ?
C82 C92 H92 119.8 . . ?
C92 C102 C112 119.8(4) . . ?
C92 C102 H102 120.1 . . ?
C112 C102 H102 120.1 . . ?
C102 C112 C122 120.5(4) . . ?
C102 C112 H112 119.8 . . ?
C122 C112 H112 119.8 . . ?
C112 C122 C72 120.7(4) . . ?
C112 C122 H122 119.7 . . ?
C72 C122 H122 119.7 . . ?
C182 C132 C142 117.2(4) . . ?
C182 C132 P12 125.0(3) . . ?
C142 C132 P12 117.7(3) . . ?
C152 C142 C132 121.0(4) . . ?
C152 C142 H142 119.5 . . ?
C132 C142 H142 119.5 . . ?
C142 C152 C162 121.0(4) . . ?
C142 C152 H152 119.5 . . ?
C162 C152 H152 119.5 . . ?
C152 C162 C172 119.5(4) . . ?
C152 C162 H162 120.3 . . ?
C172 C162 H162 120.3 . . ?
C162 C172 C182 119.9(4) . . ?
C162 C172 H172 120.1 . . ?
C182 C172 H172 120.1 . . ?
C172 C182 C132 121.4(4) . . ?
C172 C182 H182 119.3 . . ?
C132 C182 H182 119.3 . . ?

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
C141 P11 C11 C21 37.2(5) . . . . ?
C201 P11 C11 C21 -67.3(5) . . . . ?
Ni1 P11 C11 C21 161.4(4) . . . . ?
C141 P11 C11 C61 -144.4(3) . . . . ?
C201 P11 C11 C61 111.2(3) . . . . ?
Ni1 P11 C11 C61 -20.1(3) . . . . ?
C61 C11 C21 C31 5.0(8) . . . . ?
P11 C11 C21 C31 -176.6(4) . . . . ?
C11 C21 C31 C41 -1.6(9) . . . . ?
C21 C31 C41 C51 -1.7(10) . . . . ?
C31 C41 C51 C61 1.4(9) . . . . ?
C41 C51 C61 C11 2.0(8) . . . . ?
C41 C51 C61 C71 179.7(5) . . . . ?
C21 C11 C61 C51 -5.2(7) . . . . ?
P11 C11 C61 C51 176.3(4) . . . . ?
C21 C11 C61 C71 177.1(4) . . . . ?
P11 C11 C61 C71 -1.5(5) . . . . ?
C51 C61 C71 C381 -74.5(6) . . . . ?
C11 C61 C71 C381 103.2(5) . . . . ?
C51 C61 C71 C81 79.6(6) . . . . ?
C11 C61 C71 C81 -102.7(5) . . . . ?
C51 C61 C71 Ni1 -152.6(4) . . . . ?
C11 C61 C71 Ni1 25.1(5) . . . . ?
C381 C71 C81 C91 113.1(5) . . . . ?
C61 C71 C81 C91 -40.7(6) . . . . ?
Ni1 C71 C81 C91 -168.0(3) . . . . ?
C381 C71 C81 C131 -64.7(5) . . . . ?
C61 C71 C81 C131 141.5(4) . . . . ?
Ni1 C71 C81 C131 14.2(5) . . . . ?
C131 C81 C91 C101 0.4(6) . . . . ?
C71 C81 C91 C101 -177.4(4) . . . . ?
C81 C91 C101 C111 -1.6(7) . . . . ?
C91 C101 C111 C121 2.0(7) . . . . ?
C101 C111 C121 C131 -1.3(7) . . . . ?
C111 C121 C131 C81 0.1(6) . . . . ?
C111 C121 C131 P21 -176.6(3) . . . . ?
C91 C81 C131 C121 0.4(6) . . . . ?
C71 C81 C131 C121 178.2(4) . . . . ?
C91 C81 C131 P21 177.3(3) . . . . ?
C71 C81 C131 P21 -4.9(5) . . . . ?
C261 P21 C131 C121 -63.5(4) . . . . ?
C321 P21 C131 C121 41.9(4) . . . . ?
Ni1 P21 C131 C121 170.9(3) . . . . ?
C261 P21 C131 C81 119.7(3) . . . . ?
C321 P21 C131 C81 -134.9(3) . . . . ?
Ni1 P21 C131 C81 -5.9(3) . . . . ?
C11 P11 C141 C151 27.7(4) . . . . ?
C201 P11 C141 C151 131.3(4) . . . . ?
Ni1 P11 C141 C151 -84.0(4) . . . . ?
C11 P11 C141 C191 -159.6(3) . . . . ?
C201 P11 C141 C191 -56.0(4) . . . . ?
Ni1 P11 C141 C191 88.7(3) . . . . ?
C191 C141 C151 C161 0.5(6) . . . . ?
P11 C141 C151 C161 173.1(3) . . . . ?
C141 C151 C161 C171 0.6(7) . . . . ?
C151 C161 C171 C181 -0.9(7) . . . . ?
C161 C171 C181 C191 0.0(7) . . . . ?
C151 C141 C191 C181 -1.3(6) . . . . ?
P11 C141 C191 C181 -174.4(3) . . . . ?
C171 C181 C191 C141 1.1(7) . . . . ?
C11 P11 C201 C251 89.2(4) . . . . ?
C141 P11 C201 C251 -20.3(4) . . . . ?
Ni1 P11 C201 C251 -160.4(3) . . . . ?
C11 P11 C201 C211 -86.4(3) . . . . ?
C141 P11 C201 C211 164.1(3) . . . . ?
Ni1 P11 C201 C211 24.0(4) . . . . ?
C251 C201 C211 C221 1.6(6) . . . . ?
P11 C201 C211 C221 177.5(3) . . . . ?
C201 C211 C221 C231 -1.6(7) . . . . ?
C211 C221 C231 C241 1.8(7) . . . . ?
C221 C231 C241 C251 -2.0(7) . . . . ?
C231 C241 C251 C201 2.0(7) . . . . ?
C211 C201 C251 C241 -1.8(6) . . . . ?
P11 C201 C251 C241 -177.4(3) . . . . ?
C131 P21 C261 C311 160.1(3) . . . . ?
C321 P21 C261 C311 51.0(3) . . . . ?
Ni1 P21 C261 C311 -90.9(3) . . . . ?
C131 P21 C261 C271 -25.8(4) . . . . ?
C321 P21 C261 C271 -134.9(3) . . . . ?
Ni1 P21 C261 C271 83.3(3) . . . . ?
C311 C261 C271 C281 -1.1(6) . . . . ?
P21 C261 C271 C281 -175.3(3) . . . . ?
C261 C271 C281 C291 0.4(6) . . . . ?
C271 C281 C291 C301 -0.3(7) . . . . ?
C281 C291 C301 C311 0.9(7) . . . . ?
C291 C301 C311 C261 -1.6(7) . . . . ?
C271 C261 C311 C301 1.7(6) . . . . ?
P21 C261 C311 C301 176.0(3) . . . . ?
C131 P21 C321 C331 -69.9(4) . . . . ?
C261 P21 C321 C331 36.6(4) . . . . ?
Ni1 P21 C321 C331 177.5(3) . . . . ?
C131 P21 C321 C371 112.7(3) . . . . ?
C261 P21 C321 C371 -140.7(3) . . . . ?
Ni1 P21 C321 C371 0.1(4) . . . . ?
C371 C321 C331 C341 -3.6(6) . . . . ?
P21 C321 C331 C341 179.1(4) . . . . ?
C321 C331 C341 C351 1.5(7) . . . . ?
C331 C341 C351 C361 1.0(8) . . . . ?
C341 C351 C361 C371 -1.4(7) . . . . ?
C351 C361 C371 C321 -0.8(7) . . . . ?
C331 C321 C371 C361 3.2(6) . . . . ?
P21 C321 C371 C361 -179.3(3) . . . . ?
C81 C71 C381 Ni1 103.5(3) . . . . ?
C61 C71 C381 Ni1 -102.7(3) . . . . ?
C132 P12 C12 C62 -101.0(4) . . . . ?
C72 P12 C12 C62 2.8(4) . . . . ?
Ni1 P12 C12 C62 130.7(3) . . . . ?
C132 P12 C12 C22 77.7(3) . . . . ?
C72 P12 C12 C22 -178.5(3) . . . . ?
Ni1 P12 C12 C22 -50.6(3) . . . . ?
C62 C12 C22 C32 0.1(6) . . . . ?
P12 C12 C22 C32 -178.7(3) . . . . ?
C12 C22 C32 C42 -0.8(7) . . . . ?
C22 C32 C42 C52 0.7(7) . . . . ?
C32 C42 C52 C62 0.0(7) . . . . ?
C22 C12 C62 C52 0.6(6) . . . . ?
P12 C12 C62 C52 179.3(3) . . . . ?
C42 C52 C62 C12 -0.7(7) . . . . ?
C12 P12 C72 C82 109.8(3) . . . . ?
C132 P12 C72 C82 -146.3(3) . . . . ?
Ni1 P12 C72 C82 -19.1(4) . . . . ?
C12 P12 C72 C122 -74.0(4) . . . . ?
C132 P12 C72 C122 30.0(4) . . . . ?
Ni1 P12 C72 C122 157.2(3) . . . . ?
C122 C72 C82 C92 0.1(6) . . . . ?
P12 C72 C82 C92 176.5(3) . . . . ?
C72 C82 C92 C102 -0.8(6) . . . . ?
C82 C92 C102 C112 1.0(6) . . . . ?
C92 C102 C112 C122 -0.3(6) . . . . ?
C102 C112 C122 C72 -0.4(6) . . . . ?
C82 C72 C122 C112 0.5(6) . . . . ?
P12 C72 C122 C112 -175.8(3) . . . . ?
C12 P12 C132 C182 5.7(4) . . . . ?
C72 P12 C132 C182 -102.0(4) . . . . ?
Ni1 P12 C132 C182 133.0(3) . . . . ?
C12 P12 C132 C142 -176.9(3) . . . . ?
C72 P12 C132 C142 75.4(3) . . . . ?
Ni1 P12 C132 C142 -49.7(3) . . . . ?
C182 C132 C142 C152 -1.2(6) . . . . ?
P12 C132 C142 C152 -178.7(3) . . . . ?
C132 C142 C152 C162 1.1(6) . . . . ?
C142 C152 C162 C172 -0.7(7) . . . . ?
C152 C162 C172 C182 0.3(7) . . . . ?
C162 C172 C182 C132 -0.5(7) . . . . ?
C142 C132 C182 C172 0.8(6) . . . . ?
P12 C132 C182 C172 178.2(3) . . . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.091




