####################################################################### 
# 
# 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_s2_a
_database_code_depnum_ccdc_archive 'CCDC 2157554'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
tris(2,4-di-tert-butylphenyl)phosphitetricarbonylnickel
_chemical_name_common            L1Ni(CO)3
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H63 Ni O6 P'
_chemical_formula_sum            'C45 H63 Ni O6 P'
_chemical_formula_weight         789.61

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'

_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                   13.8227(3)
_cell_length_b                   20.2744(5)
_cell_length_c                   17.1010(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.4150(10)
_cell_angle_gamma                90
_cell_volume                     4727.94(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      6.816
_cell_measurement_theta_max      144.241

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   0.5351
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon 200'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93438
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.408
_diffrn_reflns_theta_max         72.325
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9289
_reflns_number_gt                6504
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0900P)²+2.4056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     517
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_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 0.55455(4) 0.28385(2) 0.42204(3) 0.0738(2) Uani 1 1 d . . . . .
P1 P 0.41212(5) 0.28072(3) 0.34648(4) 0.05498(19) Uani 1 1 d . . . . .
O6 O 0.32931(13) 0.31206(8) 0.39043(10) 0.0581(4) Uani 1 1 d . . . . .
O4 O 0.39837(13) 0.31507(8) 0.26026(11) 0.0592(4) Uani 1 1 d . . . . .
O5 O 0.36522(16) 0.21293(8) 0.30864(11) 0.0666(5) Uani 1 1 d . . . . .
C32 C 0.22861(19) 0.32391(12) 0.36619(16) 0.0560(6) Uani 1 1 d . . . . .
C23 C 0.4920(2) 0.38952(13) 0.19028(15) 0.0593(6) Uani 1 1 d . . . . .
C6 C 0.3278(3) 0.09774(14) 0.4673(2) 0.0773(8) Uani 1 1 d . . . . .
H6 H 0.319037 0.099355 0.520066 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4321(2) 0.37912(12) 0.24817(16) 0.0593(6) Uani 1 1 d . . . . .
C22 C 0.5195(2) 0.45505(14) 0.18178(17) 0.0666(7) Uani 1 1 d . . . . .
H22 H 0.559192 0.464094 0.144143 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3538(2) 0.15408(11) 0.34934(17) 0.0611(6) Uani 1 1 d . . . . .
O2 O 0.6873(3) 0.18855(16) 0.3671(2) 0.1313(12) Uani 1 1 d . . . . .
C33 C 0.1786(2) 0.35376(13) 0.42179(16) 0.0605(6) Uani 1 1 d . . . . .
C7 C 0.3272(2) 0.03765(13) 0.42984(19) 0.0678(7) Uani 1 1 d . . . . .
C5 C 0.3410(3) 0.15558(14) 0.42803(19) 0.0772(8) Uani 1 1 d . . . . .
H5 H 0.341349 0.195720 0.454397 0.093 Uiso 1 1 calc R U . . .
C24 C 0.5240(2) 0.33423(14) 0.13935(18) 0.0688(7) Uani 1 1 d . . . . .
C37 C 0.1820(2) 0.30710(15) 0.29202(18) 0.0703(7) Uani 1 1 d . . . . .
H37 H 0.217125 0.287448 0.256259 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3383(2) 0.03835(12) 0.35023(19) 0.0670(7) Uani 1 1 d . . . . .
H8 H 0.336387 -0.001838 0.323805 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3115(3) 0.42292(17) 0.5013(2) 0.0934(11) Uani 1 1 d . . . . .
H41A H 0.362030 0.402036 0.477709 0.140 Uiso 1 1 calc R U . . .
H41B H 0.338246 0.437466 0.553808 0.140 Uiso 1 1 calc R U . . .
H41C H 0.286265 0.460165 0.469725 0.140 Uiso 1 1 calc R U . . .
C9 C 0.3520(2) 0.09509(13) 0.30772(18) 0.0631(7) Uani 1 1 d . . . . .
C34 C 0.0788(2) 0.36376(15) 0.3967(2) 0.0744(8) Uani 1 1 d . . . . .
H34 H 0.043144 0.382859 0.432434 0.089 Uiso 1 1 calc R U . . .
C35 C 0.0286(2) 0.34724(15) 0.3221(2) 0.0754(8) Uani 1 1 d . . . . .
C36 C 0.0826(2) 0.31933(16) 0.2701(2) 0.0789(8) Uani 1 1 d . . . . .
H36 H 0.051913 0.308399 0.219270 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4022(3) 0.43014(13) 0.29073(19) 0.0745(8) Uani 1 1 d . . . . .
H19 H 0.360948 0.421810 0.327434 0.089 Uiso 1 1 calc R U . . .
C21 C 0.4923(2) 0.50741(13) 0.22480(18) 0.0697(7) Uani 1 1 d . . . . .
C38 C 0.2287(3) 0.37373(15) 0.50545(18) 0.0742(8) Uani 1 1 d . . . . .
C39 C 0.2704(3) 0.31239(18) 0.5520(2) 0.0884(10) Uani 1 1 d . . . . .
H39A H 0.219959 0.279563 0.549832 0.133 Uiso 1 1 calc R U . . .
H39B H 0.293289 0.324267 0.606170 0.133 Uiso 1 1 calc R U . . .
H39C H 0.323892 0.295016 0.528943 0.133 Uiso 1 1 calc R U . . .
C20 C 0.4326(3) 0.49385(14) 0.2799(2) 0.0797(9) Uani 1 1 d . . . . .
H20 H 0.412570 0.527905 0.310004 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5878(3) 0.28449(16) 0.1924(2) 0.0811(9) Uani 1 1 d . . . . .
H25A H 0.616120 0.253777 0.159892 0.122 Uiso 1 1 calc R U . . .
H25B H 0.548001 0.261079 0.224221 0.122 Uiso 1 1 calc R U . . .
H25C H 0.639073 0.307506 0.226260 0.122 Uiso 1 1 calc R U . . .
C26 C 0.4345(3) 0.29878(18) 0.0924(2) 0.0916(10) Uani 1 1 d . . . . .
H26A H 0.396468 0.329577 0.057425 0.137 Uiso 1 1 calc R U . . .
H26B H 0.394981 0.281003 0.128544 0.137 Uiso 1 1 calc R U . . .
H26C H 0.456337 0.263630 0.061918 0.137 Uiso 1 1 calc R U . . .
C14 C 0.3121(2) -0.02645(14) 0.4740(2) 0.0771(8) Uani 1 1 d . . . . .
C10 C 0.3665(3) 0.09178(15) 0.2207(2) 0.0784(9) Uani 1 1 d . . . . .
C2 C 0.6354(3) 0.22506(17) 0.3882(2) 0.0870(10) Uani 1 1 d . . . . .
O3 O 0.6376(3) 0.41642(18) 0.4140(4) 0.198(2) Uani 1 1 d . . . . .
C27 C 0.5860(3) 0.36061(19) 0.0795(2) 0.1022(13) Uani 1 1 d . . . . .
H27A H 0.603775 0.324814 0.047931 0.153 Uiso 1 1 calc R U . . .
H27B H 0.644356 0.380948 0.107404 0.153 Uiso 1 1 calc R U . . .
H27C H 0.548783 0.392582 0.045723 0.153 Uiso 1 1 calc R U . . .
C11 C 0.3553(4) 0.02085(18) 0.1882(3) 0.1122(15) Uani 1 1 d . . . . .
H11A H 0.361053 0.020966 0.132981 0.168 Uiso 1 1 calc R U . . .
H11B H 0.292189 0.003904 0.194438 0.168 Uiso 1 1 calc R U . . .
H11C H 0.405727 -0.006517 0.216818 0.168 Uiso 1 1 calc R U . . .
C28 C 0.5268(3) 0.57783(16) 0.2108(2) 0.0905(10) Uani 1 1 d . . . . .
C12 C 0.2912(4) 0.1335(2) 0.1681(2) 0.1049(13) Uani 1 1 d . . . . .
H12A H 0.300895 0.129416 0.113981 0.157 Uiso 1 1 calc R U . . .
H12B H 0.298626 0.178841 0.184156 0.157 Uiso 1 1 calc R U . . .
H12C H 0.226493 0.118652 0.172852 0.157 Uiso 1 1 calc R U . . .
C42 C -0.0821(3) 0.3586(2) 0.3010(3) 0.1182(10) Uani 1 1 d . . . . .
C13 C 0.4706(3) 0.1143(2) 0.2144(3) 0.1120(15) Uani 1 1 d . . . . .
H13A H 0.479934 0.112477 0.160032 0.168 Uiso 1 1 calc R U . . .
H13B H 0.517193 0.085845 0.245730 0.168 Uiso 1 1 calc R U . . .
H13C H 0.480067 0.158763 0.233482 0.168 Uiso 1 1 calc R U . . .
O1 O 0.5317(4) 0.2520(3) 0.5839(2) 0.202(2) Uani 1 1 d . . . . .
C16 C 0.2070(4) -0.0289(3) 0.4898(4) 0.1064(18) Uani 0.871(8) 1 d . . P A 1
H16A H 0.196237 0.006778 0.524262 0.160 Uiso 0.871(8) 1 calc R U P A 1
H16B H 0.195865 -0.070108 0.514486 0.160 Uiso 0.871(8) 1 calc R U P A 1
H16C H 0.162632 -0.024900 0.440603 0.160 Uiso 0.871(8) 1 calc R U P A 1
C3 C 0.6047(3) 0.3653(2) 0.4157(3) 0.1201(16) Uani 1 1 d . . . . .
C1 C 0.5402(4) 0.2651(3) 0.5205(3) 0.1198(15) Uani 1 1 d . . . . .
C31 C 0.4941(6) 0.6278(2) 0.2691(5) 0.125(2) Uani 0.790(6) 1 d . . P B 1
H31A H 0.424083 0.632722 0.257946 0.188 Uiso 0.790(6) 1 calc R U P B 1
H31B H 0.524644 0.669600 0.263361 0.188 Uiso 0.790(6) 1 calc R U P B 1
H31C H 0.513017 0.612089 0.322395 0.188 Uiso 0.790(6) 1 calc R U P B 1
C40 C 0.1547(4) 0.4064(3) 0.5519(3) 0.1360(19) Uani 1 1 d . . . . .
H40A H 0.130073 0.446266 0.525459 0.204 Uiso 1 1 calc R U . . .
H40B H 0.186779 0.416719 0.604594 0.204 Uiso 1 1 calc R U . . .
H40C H 0.101298 0.376709 0.554467 0.204 Uiso 1 1 calc R U . . .
C29 C 0.6421(5) 0.5775(3) 0.2283(4) 0.124(2) Uani 0.790(6) 1 d . . P B 1
H29A H 0.663859 0.567546 0.283294 0.186 Uiso 0.790(6) 1 calc R U P B 1
H29B H 0.666339 0.620003 0.216302 0.186 Uiso 0.790(6) 1 calc R U P B 1
H29C H 0.666430 0.544579 0.196124 0.186 Uiso 0.790(6) 1 calc R U P B 1
C17 C 0.3268(7) -0.0880(2) 0.4258(4) 0.135(3) Uani 0.871(8) 1 d . . P A 1
H17A H 0.280629 -0.087778 0.377303 0.203 Uiso 0.871(8) 1 calc R U P A 1
H17B H 0.316843 -0.126638 0.455896 0.203 Uiso 0.871(8) 1 calc R U P A 1
H17C H 0.392318 -0.088285 0.413781 0.203 Uiso 0.871(8) 1 calc R U P A 1
C45 C -0.1349(5) 0.3155(4) 0.3542(6) 0.1182(10) Uani 0.606(6) 1 d . . P C 1
H45A H -0.112078 0.270847 0.352803 0.177 Uiso 0.606(6) 1 calc R U P C 1
H45B H -0.204227 0.316886 0.335629 0.177 Uiso 0.606(6) 1 calc R U P C 1
H45C H -0.121351 0.331705 0.407641 0.177 Uiso 0.606(6) 1 calc R U P C 1
C15 C 0.3804(6) -0.0293(3) 0.5519(4) 0.138(3) Uani 0.871(8) 1 d . U P A 1
H15A H 0.446829 -0.032996 0.542561 0.207 Uiso 0.871(8) 1 calc R U P A 1
H15B H 0.364558 -0.066884 0.581539 0.207 Uiso 0.871(8) 1 calc R U P A 1
H15C H 0.373552 0.010195 0.581527 0.207 Uiso 0.871(8) 1 calc R U P A 1
C30 C 0.4948(7) 0.5965(3) 0.1266(4) 0.128(3) Uani 0.790(6) 1 d . U P B 1
H30A H 0.516951 0.563845 0.092895 0.191 Uiso 0.790(6) 1 calc R U P B 1
H30B H 0.522306 0.638574 0.116756 0.191 Uiso 0.790(6) 1 calc R U P B 1
H30C H 0.424574 0.599115 0.115738 0.191 Uiso 0.790(6) 1 calc R U P B 1
C43 C -0.1079(5) 0.4287(4) 0.3064(7) 0.1182(10) Uani 0.606(6) 1 d . . P C 1
H43A H -0.079156 0.445625 0.357323 0.177 Uiso 0.606(6) 1 calc R U P C 1
H43B H -0.177902 0.433181 0.299705 0.177 Uiso 0.606(6) 1 calc R U P C 1
H43C H -0.083433 0.453059 0.265575 0.177 Uiso 0.606(6) 1 calc R U P C 1
C44 C -0.1217(5) 0.3362(5) 0.2111(5) 0.1182(10) Uani 0.606(6) 1 d . . P C 1
H44A H -0.085612 0.358852 0.175833 0.177 Uiso 0.606(6) 1 calc R U P C 1
H44B H -0.190071 0.346843 0.197553 0.177 Uiso 0.606(6) 1 calc R U P C 1
H44C H -0.113048 0.289455 0.206204 0.177 Uiso 0.606(6) 1 calc R U P C 1
C0AA C -0.1147(8) 0.4146(7) 0.3596(10) 0.1182(10) Uani 0.394(6) 1 d . . P C 2
H0AA H -0.178381 0.431266 0.337649 0.177 Uiso 0.394(6) 1 calc R U P C 2
H0AB H -0.068032 0.450036 0.365108 0.177 Uiso 0.394(6) 1 calc R U P C 2
H0AC H -0.116965 0.395539 0.410663 0.177 Uiso 0.394(6) 1 calc R U P C 2
C01I C -0.1092(8) 0.3879(7) 0.2208(8) 0.1182(10) Uani 0.394(6) 1 d . . P C 2
H01A H -0.083057 0.361238 0.182795 0.177 Uiso 0.394(6) 1 calc R U P C 2
H01B H -0.082598 0.431680 0.220657 0.177 Uiso 0.394(6) 1 calc R U P C 2
H01C H -0.179270 0.389841 0.207052 0.177 Uiso 0.394(6) 1 calc R U P C 2
C1AA C -0.1342(9) 0.2941(7) 0.3125(10) 0.1182(10) Uani 0.394(6) 1 d . . P C 2
H1AA H -0.109268 0.276404 0.363925 0.177 Uiso 0.394(6) 1 calc R U P C 2
H1AB H -0.122919 0.263168 0.272460 0.177 Uiso 0.394(6) 1 calc R U P C 2
H1AC H -0.203333 0.302018 0.308416 0.177 Uiso 0.394(6) 1 calc R U P C 2
C2AA C 0.5521(19) 0.6120(10) 0.2750(12) 0.0905(10) Uani 0.210(6) 1 d . . P B 2
H2AA H 0.509926 0.601191 0.312471 0.136 Uiso 0.210(6) 1 calc R U P B 2
H2AB H 0.546459 0.658181 0.262621 0.136 Uiso 0.210(6) 1 calc R U P B 2
H2AC H 0.618792 0.601979 0.297425 0.136 Uiso 0.210(6) 1 calc R U P B 2
C3AA C 0.5830(18) 0.5854(8) 0.1432(11) 0.0905(10) Uani 0.210(6) 1 d . . P B 2
H3AA H 0.646070 0.564853 0.156730 0.136 Uiso 0.210(6) 1 calc R U P B 2
H3AB H 0.591398 0.631420 0.132924 0.136 Uiso 0.210(6) 1 calc R U P B 2
H3AC H 0.547360 0.564761 0.096689 0.136 Uiso 0.210(6) 1 calc R U P B 2
C0 C 0.4225(16) 0.6174(8) 0.1633(11) 0.0905(10) Uani 0.210(6) 1 d . . P B 2
H0A H 0.389335 0.589558 0.122009 0.136 Uiso 0.210(6) 1 calc R U P B 2
H0B H 0.440634 0.658013 0.140777 0.136 Uiso 0.210(6) 1 calc R U P B 2
H0C H 0.379637 0.626532 0.200865 0.136 Uiso 0.210(6) 1 calc R U P B 2
C6AA C 0.325(2) -0.0128(13) 0.5709(18) 0.0771(8) Uani 0.129(8) 1 d . . P A 2
H6AA H 0.379037 0.016503 0.586641 0.116 Uiso 0.129(8) 1 calc R U P A 2
H6AB H 0.336841 -0.053851 0.598789 0.116 Uiso 0.129(8) 1 calc R U P A 2
H6AC H 0.265910 0.006775 0.583219 0.116 Uiso 0.129(8) 1 calc R U P A 2
C4AA C 0.217(2) -0.0474(14) 0.453(2) 0.0771(8) Uani 0.129(8) 1 d . . P A 2
H4AA H 0.173370 -0.012456 0.461799 0.116 Uiso 0.129(8) 1 calc R U P A 2
H4AB H 0.206116 -0.084944 0.484461 0.116 Uiso 0.129(8) 1 calc R U P A 2
H4AC H 0.205755 -0.059342 0.397913 0.116 Uiso 0.129(8) 1 calc R U P A 2
C5AA C 0.397(2) -0.0746(12) 0.467(2) 0.0771(8) Uani 0.129(8) 1 d . . P A 2
H5AA H 0.396197 -0.085059 0.412103 0.116 Uiso 0.129(8) 1 calc R U P A 2
H5AB H 0.387986 -0.114318 0.495619 0.116 Uiso 0.129(8) 1 calc R U P A 2
H5AC H 0.457939 -0.054513 0.488592 0.116 Uiso 0.129(8) 1 calc R U P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.769(5) . ?
Ni1 C2 1.793(4) . ?
Ni1 C3 1.801(5) . ?
Ni1 P1 2.1720(9) . ?
P1 O6 1.6000(18) . ?
P1 O5 1.6096(18) . ?
P1 O4 1.6134(18) . ?
O6 C32 1.407(3) . ?
O4 C18 1.406(3) . ?
O5 C4 1.403(3) . ?
C32 C37 1.368(4) . ?
C32 C33 1.401(3) . ?
C23 C22 1.396(4) . ?
C23 C18 1.407(4) . ?
C23 C24 1.529(4) . ?
C6 C7 1.376(4) . ?
C6 C5 1.379(4) . ?
C6 H6 0.9300 . ?
C18 C19 1.367(4) . ?
C22 C21 1.378(4) . ?
C22 H22 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C9 1.390(4) . ?
O2 C2 1.130(4) . ?
C33 C34 1.390(4) . ?
C33 C38 1.539(4) . ?
C7 C8 1.395(4) . ?
C7 C14 1.534(4) . ?
C5 H5 0.9300 . ?
C24 C27 1.535(4) . ?
C24 C25 1.534(4) . ?
C24 C26 1.538(5) . ?
C37 C36 1.387(4) . ?
C37 H37 0.9300 . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C41 C38 1.528(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C9 C10 1.535(4) . ?
C34 C35 1.391(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(5) . ?
C35 C42 1.531(5) . ?
C36 H36 0.9300 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C21 C20 1.378(4) . ?
C21 C28 1.536(4) . ?
C38 C39 1.537(5) . ?
C38 C40 1.543(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C20 H20 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 C4AA 1.37(3) . ?
C14 C15 1.504(6) . ?
C14 C16 1.522(6) . ?
C14 C17 1.527(6) . ?
C14 C5AA 1.54(3) . ?
C14 C6AA 1.66(3) . ?
C10 C12 1.518(6) . ?
C10 C13 1.530(5) . ?
C10 C11 1.541(4) . ?
O3 C3 1.134(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C28 C2AA 1.30(2) . ?
C28 C30 1.484(7) . ?
C28 C3AA 1.502(18) . ?
C28 C31 1.540(7) . ?
C28 C29 1.572(7) . ?
C28 C0 1.73(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C42 C43 1.472(9) . ?
C42 C01I 1.485(13) . ?
C42 C1AA 1.521(14) . ?
C42 C45 1.530(10) . ?
C42 C44 1.611(10) . ?
C42 C0AA 1.626(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O1 C1 1.141(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C01I H01A 0.9600 . ?
C01I H01B 0.9600 . ?
C01I H01C 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?

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
C1 Ni1 C2 109.70(19) . . ?
C1 Ni1 C3 111.0(3) . . ?
C2 Ni1 C3 108.9(2) . . ?
C1 Ni1 P1 109.18(17) . . ?
C2 Ni1 P1 109.94(14) . . ?
C3 Ni1 P1 108.11(15) . . ?
O6 P1 O5 104.82(10) . . ?
O6 P1 O4 105.76(10) . . ?
O5 P1 O4 91.24(10) . . ?
O6 P1 Ni1 110.94(7) . . ?
O5 P1 Ni1 122.03(8) . . ?
O4 P1 Ni1 119.40(7) . . ?
C32 O6 P1 132.75(16) . . ?
C18 O4 P1 122.72(17) . . ?
C4 O5 P1 126.67(18) . . ?
C37 C32 C33 121.8(3) . . ?
C37 C32 O6 121.6(2) . . ?
C33 C32 O6 116.6(2) . . ?
C22 C23 C18 114.7(2) . . ?
C22 C23 C24 122.0(2) . . ?
C18 C23 C24 123.3(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C19 C18 O4 119.0(2) . . ?
C19 C18 C23 121.7(2) . . ?
O4 C18 C23 119.3(2) . . ?
C21 C22 C23 125.1(3) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C5 C4 C9 121.4(2) . . ?
C5 C4 O5 120.4(2) . . ?
C9 C4 O5 118.2(2) . . ?
C34 C33 C32 115.4(3) . . ?
C34 C33 C38 121.4(3) . . ?
C32 C33 C38 123.2(3) . . ?
C6 C7 C8 116.9(2) . . ?
C6 C7 C14 120.8(3) . . ?
C8 C7 C14 122.3(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C23 C24 C27 111.7(3) . . ?
C23 C24 C25 109.7(2) . . ?
C27 C24 C25 107.1(3) . . ?
C23 C24 C26 110.9(3) . . ?
C27 C24 C26 107.7(3) . . ?
C25 C24 C26 109.7(3) . . ?
C32 C37 C36 120.1(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C9 C8 C7 124.4(3) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C9 C8 115.9(3) . . ?
C4 C9 C10 122.7(2) . . ?
C8 C9 C10 121.4(2) . . ?
C33 C34 C35 124.7(3) . . ?
C33 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
C36 C35 C34 116.8(3) . . ?
C36 C35 C42 122.6(4) . . ?
C34 C35 C42 120.6(3) . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C22 C21 C20 117.2(3) . . ?
C22 C21 C28 120.9(3) . . ?
C20 C21 C28 121.9(3) . . ?
C41 C38 C39 109.4(3) . . ?
C41 C38 C33 110.8(3) . . ?
C39 C38 C33 110.0(2) . . ?
C41 C38 C40 107.9(3) . . ?
C39 C38 C40 107.8(3) . . ?
C33 C38 C40 110.8(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C14 C16 108.7(5) . . ?
C15 C14 C17 109.1(5) . . ?
C16 C14 C17 106.5(4) . . ?
C4AA C14 C7 109.6(13) . . ?
C15 C14 C7 110.6(3) . . ?
C16 C14 C7 109.0(3) . . ?
C17 C14 C7 112.7(3) . . ?
C4AA C14 C5AA 119.2(16) . . ?
C7 C14 C5AA 109.4(10) . . ?
C4AA C14 C6AA 104.7(18) . . ?
C7 C14 C6AA 110.4(9) . . ?
C5AA C14 C6AA 103.1(15) . . ?
C12 C10 C13 110.7(3) . . ?
C12 C10 C9 111.4(3) . . ?
C13 C10 C9 109.2(3) . . ?
C12 C10 C11 106.7(3) . . ?
C13 C10 C11 107.1(3) . . ?
C9 C10 C11 111.7(3) . . ?
O2 C2 Ni1 179.2(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2AA C28 C3AA 119.7(12) . . ?
C2AA C28 C21 114.4(8) . . ?
C30 C28 C21 109.7(3) . . ?
C3AA C28 C21 115.3(7) . . ?
C30 C28 C31 112.8(5) . . ?
C21 C28 C31 112.2(3) . . ?
C30 C28 C29 108.5(5) . . ?
C21 C28 C29 107.3(3) . . ?
C31 C28 C29 106.0(5) . . ?
C2AA C28 C0 103.8(13) . . ?
C3AA C28 C0 95.0(11) . . ?
C21 C28 C0 104.3(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01I C42 C1AA 114.3(8) . . ?
C43 C42 C45 111.7(6) . . ?
C43 C42 C35 111.9(4) . . ?
C01I C42 C35 111.6(6) . . ?
C1AA C42 C35 108.4(5) . . ?
C45 C42 C35 109.2(4) . . ?
C43 C42 C44 106.5(6) . . ?
C45 C42 C44 106.6(6) . . ?
C35 C42 C44 110.7(4) . . ?
C01I C42 C0AA 103.7(8) . . ?
C1AA C42 C0AA 109.6(8) . . ?
C35 C42 C0AA 109.1(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C3 Ni1 177.9(6) . . ?
O1 C1 Ni1 178.8(5) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C0AA H0AA 109.5 . . ?
C42 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C42 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C42 C01I H01A 109.5 . . ?
C42 C01I H01B 109.5 . . ?
H01A C01I H01B 109.5 . . ?
C42 C01I H01C 109.5 . . ?
H01A C01I H01C 109.5 . . ?
H01B C01I H01C 109.5 . . ?
C42 C1AA H1AA 109.5 . . ?
C42 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C42 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C28 C2AA H2AA 109.5 . . ?
C28 C2AA H2AB 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
C28 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C28 C3AA H3AA 109.5 . . ?
C28 C3AA H3AB 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
C28 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C28 C0 H0A 109.5 . . ?
C28 C0 H0B 109.5 . . ?
H0A C0 H0B 109.5 . . ?
C28 C0 H0C 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C14 C6AA H6AA 109.5 . . ?
C14 C6AA H6AB 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
C14 C6AA H6AC 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C14 C4AA H4AA 109.5 . . ?
C14 C4AA H4AB 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
C14 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C14 C5AA H5AA 109.5 . . ?
C14 C5AA H5AB 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
C14 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.046



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
