# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060332'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-23 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         'C72 H102 P2 Pd'
_chemical_formula_sum            'C72 H102 P2 Pd'
_chemical_formula_weight         1135.87

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.7569(6)
_cell_length_b                   23.7286(9)
_cell_length_c                   17.7374(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.795(2)
_cell_angle_gamma                90
_cell_volume                     7315.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.332
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            73134
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6613
_reflns_number_gt                5678
_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. 
  
 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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+32.0916P] 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         6613
_refine_ls_number_parameters     415
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.804
_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
Pd1 Pd 0.500000 0.83620(2) 0.250000 0.02646(14) Uani 1 2 d S T P . .
P1 P 0.40154(4) 0.84330(3) 0.31340(4) 0.02214(18) Uani 1 1 d . . . . .
C1 C 0.31921(15) 0.79536(11) 0.27814(14) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.25830(15) 0.81136(12) 0.21703(15) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.19666(17) 0.77514(13) 0.19234(17) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.155374 0.787015 0.152604 0.038 Uiso 1 1 calc R U . . .
C4 C 0.19411(18) 0.72217(14) 0.22437(19) 0.0370(7) Uani 1 1 d . . . . .
H4 H 0.151571 0.697889 0.206984 0.044 Uiso 1 1 calc R U . . .
C5 C 0.25425(18) 0.70524(13) 0.28184(19) 0.0347(7) Uani 1 1 d . . . . .
H5 H 0.253090 0.668693 0.303420 0.042 Uiso 1 1 calc R U . . .
C6 C 0.31710(16) 0.74053(12) 0.30928(16) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.25525(16) 0.86628(12) 0.17448(15) 0.0254(6) Uani 1 1 d . . . . .
C8 C 0.30496(16) 0.87640(13) 0.12525(16) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.342733 0.849098 0.120153 0.034 Uiso 1 1 calc R U . . .
C9 C 0.30006(17) 0.92652(14) 0.08290(17) 0.0325(7) Uani 1 1 d . . . . .
C10 C 0.24597(17) 0.96625(13) 0.09399(18) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.243246 1.000836 0.066582 0.040 Uiso 1 1 calc R U . . .
C11 C 0.19521(16) 0.95754(13) 0.14386(17) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.19957(16) 0.90603(12) 0.18235(16) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.164111 0.897908 0.214373 0.031 Uiso 1 1 calc R U . . .
C13 C 0.35633(19) 0.93727(16) 0.0291(2) 0.0448(9) Uani 1 1 d . . . . .
C14 C 0.4331(2) 0.95539(19) 0.0794(3) 0.0605(11) Uani 1 1 d . U . . .
H14A H 0.470487 0.962378 0.046702 0.091 Uiso 1 1 calc R U . . .
H14B H 0.452373 0.925449 0.116375 0.091 Uiso 1 1 calc R U . . .
H14C H 0.425744 0.989950 0.107240 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3693(3) 0.8846(2) -0.0145(3) 0.0639(12) Uani 1 1 d . U . . .
H15A H 0.320262 0.871985 -0.045923 0.096 Uiso 1 1 calc R U . . .
H15B H 0.390508 0.854914 0.022118 0.096 Uiso 1 1 calc R U . . .
H15C H 0.405537 0.892828 -0.047956 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3271(3) 0.9840(2) -0.0295(3) 0.0848(17) Uani 1 1 d . U . . .
H16A H 0.276879 0.973225 -0.060461 0.127 Uiso 1 1 calc R U . . .
H16B H 0.363737 0.989386 -0.063372 0.127 Uiso 1 1 calc R U . . .
H16C H 0.321883 1.019240 -0.002201 0.127 Uiso 1 1 calc R U . . .
C17 C 0.1371(2) 1.00290(14) 0.1542(2) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.1750(4) 1.0594(2) 0.1692(4) 0.102(2) Uani 1 1 d . . . . .
H18A H 0.217051 1.056994 0.214427 0.153 Uiso 1 1 calc R U . . .
H18B H 0.137168 1.087178 0.178544 0.153 Uiso 1 1 calc R U . . .
H18C H 0.195572 1.070822 0.124270 0.153 Uiso 1 1 calc R U . . .
C19 C 0.0758(3) 1.0073(2) 0.0771(3) 0.0857(16) Uani 1 1 d . . . . .
H19A H 0.101277 1.018032 0.035161 0.129 Uiso 1 1 calc R U . . .
H19B H 0.037349 1.035835 0.082480 0.129 Uiso 1 1 calc R U . . .
H19C H 0.050387 0.970731 0.065357 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0938(3) 0.9894(2) 0.2175(3) 0.0771(15) Uani 1 1 d . . . . .
H20A H 0.058952 1.020575 0.222569 0.116 Uiso 1 1 calc R U . . .
H20B H 0.130625 0.984264 0.266349 0.116 Uiso 1 1 calc R U . . .
H20C H 0.064015 0.954760 0.204536 0.116 Uiso 1 1 calc R U . . .
C21 C 0.37742(16) 0.71626(12) 0.37238(16) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.35717(17) 0.70138(12) 0.44154(17) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.305611 0.706690 0.447280 0.036 Uiso 1 1 calc R U . . .
C23 C 0.41063(19) 0.67896(14) 0.50228(18) 0.0337(7) Uani 1 1 d . . . . .
C24 C 0.48505(19) 0.66980(13) 0.49131(18) 0.0325(7) Uani 1 1 d . . . . .
H24 H 0.521982 0.653792 0.532032 0.039 Uiso 1 1 calc R U . . .
C25 C 0.50725(17) 0.68340(13) 0.42230(16) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.45255(16) 0.70730(12) 0.36338(16) 0.0261(6) Uani 1 1 d . . . . .
H26 H 0.466737 0.717617 0.316440 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3879(2) 0.66486(14) 0.5796(2) 0.0485(10) Uani 1 1 d D . . . .
C28A C 0.3156(4) 0.6928(3) 0.5894(4) 0.074(2) Uani 0.565(6) 1 d D U P A 1
H28A H 0.320018 0.733525 0.582604 0.111 Uiso 0.565(6) 1 calc R U P A 1
H28B H 0.306747 0.684952 0.641116 0.111 Uiso 0.565(6) 1 calc R U P A 1
H28C H 0.272434 0.678181 0.550862 0.111 Uiso 0.565(6) 1 calc R U P A 1
C29A C 0.3770(5) 0.6024(2) 0.5834(5) 0.092(3) Uani 0.565(6) 1 d D U P A 1
H29A H 0.327957 0.591827 0.550093 0.137 Uiso 0.565(6) 1 calc R U P A 1
H29B H 0.376827 0.591348 0.636555 0.137 Uiso 0.565(6) 1 calc R U P A 1
H29C H 0.419215 0.583159 0.565889 0.137 Uiso 0.565(6) 1 calc R U P A 1
C30A C 0.4507(4) 0.6811(4) 0.6459(4) 0.087(2) Uani 0.565(6) 1 d D U P A 1
H30A H 0.437805 0.667897 0.694036 0.130 Uiso 0.565(6) 1 calc R U P A 1
H30B H 0.456206 0.722213 0.647449 0.130 Uiso 0.565(6) 1 calc R U P A 1
H30C H 0.499148 0.663877 0.639524 0.130 Uiso 0.565(6) 1 calc R U P A 1
C28B C 0.4461(4) 0.6307(4) 0.6325(4) 0.063(2) Uani 0.435(6) 1 d D U P A 2
H28D H 0.430610 0.626650 0.682125 0.095 Uiso 0.435(6) 1 calc R U P A 2
H28E H 0.496208 0.649643 0.640215 0.095 Uiso 0.435(6) 1 calc R U P A 2
H28F H 0.450042 0.593405 0.609946 0.095 Uiso 0.435(6) 1 calc R U P A 2
C29B C 0.3787(7) 0.7201(3) 0.6161(6) 0.100(3) Uani 0.435(6) 1 d D U P A 2
H29D H 0.429382 0.734693 0.640734 0.150 Uiso 0.435(6) 1 calc R U P A 2
H29E H 0.347120 0.715260 0.654981 0.150 Uiso 0.435(6) 1 calc R U P A 2
H29F H 0.353488 0.746732 0.576731 0.150 Uiso 0.435(6) 1 calc R U P A 2
C30B C 0.3129(4) 0.6344(5) 0.5665(6) 0.095(3) Uani 0.435(6) 1 d D U P A 2
H30D H 0.322182 0.593901 0.574266 0.142 Uiso 0.435(6) 1 calc R U P A 2
H30E H 0.284796 0.641152 0.513679 0.142 Uiso 0.435(6) 1 calc R U P A 2
H30F H 0.282292 0.648115 0.602874 0.142 Uiso 0.435(6) 1 calc R U P A 2
C31 C 0.58992(17) 0.67284(12) 0.41155(15) 0.0331(7) Uani 1 1 d D . . . .
C32A C 0.6401(3) 0.6444(3) 0.4788(3) 0.0654(18) Uani 0.613(5) 1 d D U P B 1
H32A H 0.643736 0.668032 0.524760 0.098 Uiso 0.613(5) 1 calc R U P B 1
H32B H 0.691556 0.638828 0.468078 0.098 Uiso 0.613(5) 1 calc R U P B 1
H32C H 0.617837 0.607834 0.487666 0.098 Uiso 0.613(5) 1 calc R U P B 1
C33A C 0.5857(3) 0.6353(2) 0.3407(3) 0.0529(16) Uani 0.613(5) 1 d D U P B 1
H33A H 0.560543 0.599640 0.348530 0.079 Uiso 0.613(5) 1 calc R U P B 1
H33B H 0.637779 0.627793 0.332823 0.079 Uiso 0.613(5) 1 calc R U P B 1
H33C H 0.555935 0.654477 0.295258 0.079 Uiso 0.613(5) 1 calc R U P B 1
C34A C 0.6243(3) 0.7285(2) 0.3950(4) 0.0573(16) Uani 0.613(5) 1 d D U P B 1
H34A H 0.674164 0.721966 0.380860 0.086 Uiso 0.613(5) 1 calc R U P B 1
H34B H 0.631510 0.752425 0.440927 0.086 Uiso 0.613(5) 1 calc R U P B 1
H34C H 0.589628 0.747322 0.352299 0.086 Uiso 0.613(5) 1 calc R U P B 1
C32B C 0.6058(5) 0.6865(4) 0.3330(3) 0.049(2) Uani 0.387(5) 1 d D U P B 2
H32D H 0.572525 0.663450 0.293908 0.074 Uiso 0.387(5) 1 calc R U P B 2
H32E H 0.659780 0.678408 0.332464 0.074 Uiso 0.387(5) 1 calc R U P B 2
H32F H 0.595261 0.726489 0.321627 0.074 Uiso 0.387(5) 1 calc R U P B 2
C33B C 0.6450(5) 0.7086(4) 0.4704(4) 0.070(3) Uani 0.387(5) 1 d D U P B 2
H33D H 0.631977 0.748555 0.461978 0.105 Uiso 0.387(5) 1 calc R U P B 2
H33E H 0.697998 0.702302 0.464268 0.105 Uiso 0.387(5) 1 calc R U P B 2
H33F H 0.640380 0.697836 0.522595 0.105 Uiso 0.387(5) 1 calc R U P B 2
C34B C 0.6116(6) 0.6116(2) 0.4297(5) 0.062(2) Uani 0.387(5) 1 d D U P B 2
H34D H 0.663304 0.604551 0.420416 0.093 Uiso 0.387(5) 1 calc R U P B 2
H34E H 0.574602 0.586990 0.396555 0.093 Uiso 0.387(5) 1 calc R U P B 2
H34F H 0.610811 0.603854 0.483791 0.093 Uiso 0.387(5) 1 calc R U P B 2
C35 C 0.41857(19) 0.83571(13) 0.41901(17) 0.0321(7) Uani 1 1 d . . . . .
H35A H 0.369123 0.833225 0.435228 0.048 Uiso 1 1 calc R U . . .
H35B H 0.447203 0.868482 0.443391 0.048 Uiso 1 1 calc R U . . .
H35C H 0.448429 0.801389 0.434526 0.048 Uiso 1 1 calc R U . . .
C36 C 0.36105(17) 0.91471(12) 0.31072(19) 0.0333(7) Uani 1 1 d . . . . .
H36A H 0.398790 0.940112 0.341476 0.050 Uiso 1 1 calc R U . . .
H36B H 0.314243 0.914049 0.331934 0.050 Uiso 1 1 calc R U . . .
H36C H 0.348523 0.928063 0.257338 0.050 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
Pd1 P1 2.2701(7) . ?
Pd1 P1 2.2701(7) 2_655 ?
P1 C36 1.838(3) . ?
P1 C35 1.844(3) . ?
P1 C1 1.857(3) . ?
C1 C6 1.417(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.501(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.497(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 C13 1.537(4) . ?
C10 C11 1.401(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C17 1.528(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.512(6) . ?
C13 C14 1.531(6) . ?
C13 C16 1.537(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.499(6) . ?
C17 C20 1.518(6) . ?
C17 C19 1.568(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.393(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C27 1.544(4) . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 C31 1.539(4) . ?
C26 H26 0.9500 . ?
C27 C28B 1.486(5) . ?
C27 C28A 1.485(5) . ?
C27 C29B 1.485(5) . ?
C27 C30B 1.492(5) . ?
C27 C30A 1.496(5) . ?
C27 C29A 1.498(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32A 1.496(4) . ?
C31 C34A 1.510(4) . ?
C31 C32B 1.512(4) . ?
C31 C34B 1.520(5) . ?
C31 C33A 1.530(4) . ?
C31 C33B 1.533(5) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Pd1 P1 171.49(4) . 2_655 ?
C36 P1 C35 95.64(14) . . ?
C36 P1 C1 106.22(13) . . ?
C35 P1 C1 103.69(13) . . ?
C36 P1 Pd1 113.11(11) . . ?
C35 P1 Pd1 120.86(11) . . ?
C1 P1 Pd1 114.88(8) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 P1 120.9(2) . . ?
C2 C1 P1 121.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 115.7(2) . . ?
C1 C2 C7 124.1(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C21 115.3(3) . . ?
C1 C6 C21 124.9(2) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C2 120.4(3) . . ?
C12 C7 C2 119.4(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C13 122.1(3) . . ?
C8 C9 C13 119.8(3) . . ?
C9 C10 C11 122.8(3) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C17 122.0(3) . . ?
C10 C11 C17 120.6(3) . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C15 C13 C14 108.6(3) . . ?
C15 C13 C9 111.5(3) . . ?
C14 C13 C9 107.5(3) . . ?
C15 C13 C16 108.4(4) . . ?
C14 C13 C16 109.2(4) . . ?
C9 C13 C16 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 109.5(4) . . ?
C18 C17 C11 111.1(3) . . ?
C20 C17 C11 113.4(3) . . ?
C18 C17 C19 107.5(4) . . ?
C20 C17 C19 107.1(4) . . ?
C11 C17 C19 107.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 C6 118.8(2) . . ?
C26 C21 C6 121.9(2) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C27 120.7(3) . . ?
C24 C23 C27 121.3(3) . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C31 120.6(2) . . ?
C24 C25 C31 121.2(3) . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28B C27 C29B 109.3(3) . . ?
C28B C27 C30B 108.6(3) . . ?
C29B C27 C30B 108.7(3) . . ?
C28A C27 C30A 108.5(3) . . ?
C28A C27 C29A 108.3(3) . . ?
C30A C27 C29A 107.6(3) . . ?
C28B C27 C23 113.8(4) . . ?
C28A C27 C23 113.3(3) . . ?
C29B C27 C23 105.6(5) . . ?
C30B C27 C23 110.7(5) . . ?
C30A C27 C23 110.7(4) . . ?
C29A C27 C23 108.3(4) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32A C31 C34A 110.6(3) . . ?
C32B C31 C34B 108.2(3) . . ?
C32A C31 C33A 108.3(3) . . ?
C34A C31 C33A 107.6(3) . . ?
C32B C31 C33B 107.2(3) . . ?
C34B C31 C33B 106.6(3) . . ?
C32A C31 C25 113.7(3) . . ?
C34A C31 C25 108.4(3) . . ?
C32B C31 C25 116.2(4) . . ?
C34B C31 C25 109.6(4) . . ?
C33A C31 C25 108.0(3) . . ?
C33B C31 C25 108.5(5) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C36 P1 C1 C6 -144.6(2) . . . . ?
C35 P1 C1 C6 -44.5(2) . . . . ?
Pd1 P1 C1 C6 89.5(2) . . . . ?
C36 P1 C1 C2 38.2(2) . . . . ?
C35 P1 C1 C2 138.4(2) . . . . ?
Pd1 P1 C1 C2 -87.6(2) . . . . ?
C6 C1 C2 C3 3.8(4) . . . . ?
P1 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C7 -175.5(2) . . . . ?
P1 C1 C2 C7 1.7(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C7 C2 C3 C4 177.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C21 179.4(3) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
P1 C1 C6 C5 179.8(2) . . . . ?
C2 C1 C6 C21 178.4(2) . . . . ?
P1 C1 C6 C21 1.2(4) . . . . ?
C3 C2 C7 C8 -108.9(3) . . . . ?
C1 C2 C7 C8 70.4(4) . . . . ?
C3 C2 C7 C12 68.2(4) . . . . ?
C1 C2 C7 C12 -112.5(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C2 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C7 C8 C9 C13 179.4(3) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C13 C9 C10 C11 -178.8(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C10 C11 C17 179.6(3) . . . . ?
C10 C11 C12 C7 3.5(4) . . . . ?
C17 C11 C12 C7 -177.2(3) . . . . ?
C8 C7 C12 C11 -3.0(4) . . . . ?
C2 C7 C12 C11 179.8(3) . . . . ?
C10 C9 C13 C15 -142.0(3) . . . . ?
C8 C9 C13 C15 41.0(4) . . . . ?
C10 C9 C13 C14 99.1(4) . . . . ?
C8 C9 C13 C14 -77.9(4) . . . . ?
C10 C9 C13 C16 -20.6(5) . . . . ?
C8 C9 C13 C16 162.4(4) . . . . ?
C12 C11 C17 C18 131.9(4) . . . . ?
C10 C11 C17 C18 -48.9(5) . . . . ?
C12 C11 C17 C20 8.0(5) . . . . ?
C10 C11 C17 C20 -172.8(4) . . . . ?
C12 C11 C17 C19 -110.4(4) . . . . ?
C10 C11 C17 C19 68.8(4) . . . . ?
C5 C6 C21 C22 -61.2(4) . . . . ?
C1 C6 C21 C22 117.6(3) . . . . ?
C5 C6 C21 C26 117.7(3) . . . . ?
C1 C6 C21 C26 -63.5(4) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C6 C21 C22 C23 -179.7(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C21 C22 C23 C27 177.6(3) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C27 C23 C24 C25 -178.6(3) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C31 -180.0(3) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C31 C25 C26 C21 179.1(3) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C6 C21 C26 C25 -178.5(3) . . . . ?
C22 C23 C27 C28B 168.1(5) . . . . ?
C24 C23 C27 C28B -12.0(6) . . . . ?
C22 C23 C27 C28A -17.4(5) . . . . ?
C24 C23 C27 C28A 162.4(4) . . . . ?
C22 C23 C27 C29B -72.0(6) . . . . ?
C24 C23 C27 C29B 107.8(6) . . . . ?
C22 C23 C27 C30B 45.5(6) . . . . ?
C24 C23 C27 C30B -134.7(6) . . . . ?
C22 C23 C27 C30A -139.6(5) . . . . ?
C24 C23 C27 C30A 40.3(5) . . . . ?
C22 C23 C27 C29A 102.7(5) . . . . ?
C24 C23 C27 C29A -77.5(5) . . . . ?
C26 C25 C31 C32A -177.2(4) . . . . ?
C24 C25 C31 C32A 3.3(4) . . . . ?
C26 C25 C31 C34A 59.4(4) . . . . ?
C24 C25 C31 C34A -120.1(4) . . . . ?
C26 C25 C31 C32B -3.6(5) . . . . ?
C24 C25 C31 C32B 176.9(4) . . . . ?
C26 C25 C31 C34B -126.7(5) . . . . ?
C24 C25 C31 C34B 53.9(5) . . . . ?
C26 C25 C31 C33A -57.0(4) . . . . ?
C24 C25 C31 C33A 123.6(4) . . . . ?
C26 C25 C31 C33B 117.2(5) . . . . ?
C24 C25 C31 C33B -62.2(5) . . . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2060334'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-23 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         'C40 H38 Ni P2'
_chemical_formula_sum            'C40 H38 Ni P2'
_chemical_formula_weight         639.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3147 0.7232 '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                   10.7226(8)
_cell_length_b                   11.7463(9)
_cell_length_c                   13.7443(11)
_cell_angle_alpha                73.245(4)
_cell_angle_beta                 75.828(4)
_cell_angle_gamma                69.982(3)
_cell_volume                     1536.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5408
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.83

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
; 
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. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26793
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         22.130
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7618
_reflns_number_gt                5613
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.6511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7618
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_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 0.65112(3) 0.04480(3) 0.70431(3) 0.01642(11) Uani 1 1 d . . . . .
P1 P 0.76368(6) 0.12434(6) 0.76734(5) 0.01164(15) Uani 1 1 d . . . . .
P2 P 0.77105(6) -0.13202(6) 0.66632(5) 0.01127(14) Uani 1 1 d . . . . .
C6 C 0.6884(2) 0.3619(2) 0.8297(2) 0.0144(5) Uani 1 1 d . . . . .
C1 C 0.6914(2) 0.2944(2) 0.7592(2) 0.0130(5) Uani 1 1 d . . . . .
C7 C 0.7679(3) 0.3134(2) 0.9164(2) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.6268(2) 0.3596(2) 0.6721(2) 0.0140(5) Uani 1 1 d . . . . .
C12 C 0.7048(3) 0.3149(3) 1.0177(2) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.609371 0.341699 1.033064 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6129(3) 0.4877(2) 0.8170(2) 0.0195(6) Uani 1 1 d . . . . .
H5 H 0.605539 0.531433 0.867465 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5592(3) 0.4858(2) 0.6585(2) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.519690 0.528900 0.598405 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5492(3) 0.5489(2) 0.7323(2) 0.0228(6) Uani 1 1 d . . . . .
H4 H 0.498702 0.634164 0.724676 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9829(3) 0.2408(2) 0.9746(2) 0.0185(5) Uani 1 1 d . . . . .
H9 H 1.078320 0.215520 0.959441 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9193(3) 0.2407(3) 1.0750(2) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.970626 0.215656 1.128965 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9079(3) 0.2775(2) 0.8957(2) 0.0158(5) Uani 1 1 d . . . . .
H8 H 0.952631 0.278142 0.826862 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7800(3) 0.2776(3) 1.0962(2) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.735786 0.277359 1.165138 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7042(3) 0.2944(2) 0.5025(2) 0.0178(5) Uani 1 1 d . . . . .
H14 H 0.761004 0.346910 0.479572 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6250(2) 0.2897(2) 0.59766(19) 0.0131(5) Uani 1 1 d . . . . .
C18 C 0.5359(2) 0.2140(2) 0.6326(2) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.7006(3) 0.2202(3) 0.4388(2) 0.0207(6) Uani 1 1 d . . . . .
H15 H 0.751076 0.226818 0.371198 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5439(3) 0.1314(2) 0.5728(2) 0.0166(5) Uani 1 1 d . . . . .
C16 C 0.6251(3) 0.1395(2) 0.4738(2) 0.0196(6) Uani 1 1 d . . . . .
H16 H 0.626855 0.087690 0.431312 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7956(3) 0.0499(2) 0.8993(2) 0.0184(5) Uani 1 1 d . . . . .
H20A H 0.807585 -0.039379 0.912172 0.028 Uiso 1 1 calc R U . . .
H20B H 0.719033 0.086589 0.947913 0.028 Uiso 1 1 calc R U . . .
H20C H 0.877209 0.062813 0.908508 0.028 Uiso 1 1 calc R U . . .
C19 C 0.9340(3) 0.1153(3) 0.6955(2) 0.0199(6) Uani 1 1 d . . . . .
H19A H 0.974052 0.162789 0.720569 0.030 Uiso 1 1 calc R U . . .
H19B H 0.929694 0.150057 0.622094 0.030 Uiso 1 1 calc R U . . .
H19C H 0.989332 0.028214 0.705633 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7521(2) -0.2473(2) 0.78828(19) 0.0119(5) Uani 1 1 d . . . . .
C26 C 0.6375(2) -0.1990(2) 0.8563(2) 0.0130(5) Uani 1 1 d . . . . .
C27 C 0.9587(2) -0.4327(2) 0.75822(19) 0.0135(5) Uani 1 1 d . . . . .
C25 C 0.6181(3) -0.2600(2) 0.9592(2) 0.0160(5) Uani 1 1 d . . . . .
H25 H 0.538761 -0.227709 1.003881 0.019 Uiso 1 1 calc R U . . .
C22 C 0.8441(2) -0.3619(2) 0.8250(2) 0.0130(5) Uani 1 1 d . . . . .
C36 C 0.2804(2) 0.0999(2) 0.7982(2) 0.0166(5) Uani 1 1 d . . . . .
H36 H 0.196769 0.162064 0.790286 0.020 Uiso 1 1 calc R U . . .
C23 C 0.8253(3) -0.4185(2) 0.9300(2) 0.0149(5) Uani 1 1 d . . . . .
H23 H 0.890102 -0.493143 0.955889 0.018 Uiso 1 1 calc R U . . .
C32 C 0.9353(3) -0.4787(2) 0.6833(2) 0.0161(5) Uani 1 1 d . . . . .
H32 H 0.846054 -0.458386 0.670788 0.019 Uiso 1 1 calc R U . . .
C33 C 0.5297(2) -0.0829(2) 0.81862(19) 0.0132(5) Uani 1 1 d . . . . .
C37 C 0.3154(3) -0.0041(2) 0.7562(2) 0.0180(5) Uani 1 1 d . . . . .
H37 H 0.255280 -0.012893 0.720096 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3667(3) 0.1123(2) 0.8509(2) 0.0162(5) Uani 1 1 d . . . . .
H35 H 0.341428 0.181972 0.880959 0.019 Uiso 1 1 calc R U . . .
C34 C 0.4925(3) 0.0225(2) 0.8607(2) 0.0148(5) Uani 1 1 d . . . . .
C28 C 1.0906(3) -0.4640(2) 0.7755(2) 0.0173(5) Uani 1 1 d . . . . .
H28 H 1.108454 -0.434935 0.826893 0.021 Uiso 1 1 calc R U . . .
C24 C 0.7139(3) -0.3676(2) 0.9968(2) 0.0164(5) Uani 1 1 d . . . . .
H24 H 0.703328 -0.406378 1.068017 0.020 Uiso 1 1 calc R U . . .
C38 C 0.4368(2) -0.0938(2) 0.7670(2) 0.0148(5) Uani 1 1 d . . . . .
H38 H 0.458741 -0.164770 0.739208 0.018 Uiso 1 1 calc R U . . .
C31 C 1.0396(3) -0.5530(2) 0.6274(2) 0.0206(6) Uani 1 1 d . . . . .
H31 H 1.021722 -0.584515 0.577558 0.025 Uiso 1 1 calc R U . . .
C29 C 1.1962(3) -0.5374(3) 0.7180(2) 0.0222(6) Uani 1 1 d . . . . .
H29 H 1.285706 -0.556928 0.729591 0.027 Uiso 1 1 calc R U . . .
C30 C 1.1716(3) -0.5820(3) 0.6439(2) 0.0238(6) Uani 1 1 d . . . . .
H30 H 1.243800 -0.632022 0.604630 0.029 Uiso 1 1 calc R U . . .
C39 C 0.9520(3) -0.1625(2) 0.6240(2) 0.0175(5) Uani 1 1 d . . . . .
H39A H 0.989128 -0.242480 0.603552 0.026 Uiso 1 1 calc R U . . .
H39B H 0.994533 -0.165301 0.680461 0.026 Uiso 1 1 calc R U . . .
H39C H 0.969718 -0.096184 0.565083 0.026 Uiso 1 1 calc R U . . .
C40 C 0.7303(3) -0.1848(3) 0.5682(2) 0.0194(6) Uani 1 1 d . . . . .
H40A H 0.744854 -0.128903 0.500944 0.029 Uiso 1 1 calc R U . . .
H40B H 0.635917 -0.184438 0.585534 0.029 Uiso 1 1 calc R U . . .
H40C H 0.788280 -0.269340 0.565723 0.029 Uiso 1 1 calc R U . . .
H18 H 0.459(3) 0.232(3) 0.684(2) 0.010(7) Uiso 1 1 d . . . . .
H34 H 0.546(3) 0.029(3) 0.901(2) 0.023(8) Uiso 1 1 d . . . . .
H17 H 0.480(3) 0.090(3) 0.583(2) 0.019(8) Uiso 1 1 d . . . . .


_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 C18 2.058(2) . ?
Ni1 P2 2.1699(7) . ?
Ni1 C17 2.186(3) . ?
Ni1 P1 2.1979(7) . ?
Ni1 C33 2.322(3) . ?
Ni1 C34 2.402(3) . ?
P1 C20 1.832(3) . ?
P1 C19 1.835(3) . ?
P1 C1 1.860(2) . ?
P2 C39 1.823(3) . ?
P2 C40 1.830(3) . ?
P2 C21 1.843(3) . ?
C6 C5 1.404(4) . ?
C6 C1 1.406(3) . ?
C6 C7 1.498(3) . ?
C1 C2 1.419(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.393(4) . ?
C2 C3 1.389(3) . ?
C2 C13 1.492(3) . ?
C12 C11 1.385(4) . ?
C12 H12 0.9500 . ?
C5 C4 1.382(4) . ?
C5 H5 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.381(4) . ?
C9 C8 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C14 C13 1.371(4) . ?
C14 C15 1.417(4) . ?
C14 H14 0.9500 . ?
C13 C18 1.430(3) . ?
C18 C17 1.412(4) . ?
C18 H18 0.96(3) . ?
C15 C16 1.363(4) . ?
C15 H15 0.9500 . ?
C17 C16 1.422(4) . ?
C17 H17 0.92(3) . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.404(3) . ?
C21 C22 1.408(3) . ?
C26 C25 1.389(4) . ?
C26 C33 1.507(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.398(3) . ?
C27 C22 1.494(3) . ?
C25 C24 1.384(4) . ?
C25 H25 0.9500 . ?
C22 C23 1.400(4) . ?
C36 C35 1.373(4) . ?
C36 C37 1.398(4) . ?
C36 H36 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C32 C31 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(3) . ?
C33 C38 1.413(3) . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C35 C34 1.408(3) . ?
C35 H35 0.9500 . ?
C34 H34 0.92(3) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C31 C30 1.397(4) . ?
C31 H31 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C18 Ni1 P2 137.87(8) . . ?
C18 Ni1 C17 38.72(10) . . ?
P2 Ni1 C17 100.63(7) . . ?
C18 Ni1 P1 94.86(7) . . ?
P2 Ni1 P1 112.55(3) . . ?
C17 Ni1 P1 128.05(7) . . ?
C18 Ni1 C33 114.86(9) . . ?
P2 Ni1 C33 80.48(6) . . ?
C17 Ni1 C33 105.48(9) . . ?
P1 Ni1 C33 118.20(6) . . ?
C18 Ni1 C34 96.01(9) . . ?
P2 Ni1 C34 112.87(6) . . ?
C17 Ni1 C34 109.71(9) . . ?
P1 Ni1 C34 93.23(6) . . ?
C33 Ni1 C34 34.70(8) . . ?
C20 P1 C19 102.18(13) . . ?
C20 P1 C1 107.59(12) . . ?
C19 P1 C1 101.28(12) . . ?
C20 P1 Ni1 116.47(9) . . ?
C19 P1 Ni1 113.29(9) . . ?
C1 P1 Ni1 114.31(8) . . ?
C39 P2 C40 99.22(13) . . ?
C39 P2 C21 105.19(12) . . ?
C40 P2 C21 106.74(12) . . ?
C39 P2 Ni1 119.99(9) . . ?
C40 P2 Ni1 120.24(9) . . ?
C21 P2 Ni1 104.15(8) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 114.9(2) . . ?
C1 C6 C7 125.4(2) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 P1 128.18(19) . . ?
C2 C1 P1 113.58(18) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 C6 120.1(2) . . ?
C12 C7 C6 121.2(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C13 119.8(2) . . ?
C1 C2 C13 119.3(2) . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C13 C18 121.2(2) . . ?
C14 C13 C2 123.3(2) . . ?
C18 C13 C2 115.4(2) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 Ni1 75.57(15) . . ?
C13 C18 Ni1 104.21(16) . . ?
C17 C18 H18 118.9(16) . . ?
C13 C18 H18 121.0(16) . . ?
Ni1 C18 H18 102.4(17) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 Ni1 65.71(14) . . ?
C16 C17 Ni1 116.14(18) . . ?
C18 C17 H17 123.8(19) . . ?
C16 C17 H17 114.2(19) . . ?
Ni1 C17 H17 106.0(19) . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P2 111.25(18) . . ?
C22 C21 P2 129.10(19) . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 C33 118.3(2) . . ?
C21 C26 C33 120.9(2) . . ?
C28 C27 C32 118.4(2) . . ?
C28 C27 C22 120.6(2) . . ?
C32 C27 C22 120.7(2) . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 C27 116.5(2) . . ?
C21 C22 C27 124.3(2) . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 117.6(2) . . ?
C34 C33 C26 121.3(2) . . ?
C38 C33 C26 117.9(2) . . ?
C34 C33 Ni1 75.79(15) . . ?
C38 C33 Ni1 108.39(17) . . ?
C26 C33 Ni1 103.35(16) . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 Ni1 111.58(18) . . ?
C33 C34 Ni1 69.51(14) . . ?
C35 C34 H34 119.1(19) . . ?
C33 C34 H34 120.4(19) . . ?
Ni1 C34 H34 95(2) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C37 C38 C33 121.6(2) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
P2 C39 H39A 109.5 . . ?
P2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C5 C6 C1 C2 5.4(4) . . . . ?
C7 C6 C1 C2 -170.2(2) . . . . ?
C5 C6 C1 P1 -171.3(2) . . . . ?
C7 C6 C1 P1 13.1(4) . . . . ?
C20 P1 C1 C6 13.8(3) . . . . ?
C19 P1 C1 C6 -93.0(2) . . . . ?
Ni1 P1 C1 C6 144.8(2) . . . . ?
C20 P1 C1 C2 -163.02(18) . . . . ?
C19 P1 C1 C2 90.2(2) . . . . ?
Ni1 P1 C1 C2 -32.0(2) . . . . ?
C5 C6 C7 C8 -113.3(3) . . . . ?
C1 C6 C7 C8 62.5(3) . . . . ?
C5 C6 C7 C12 60.1(3) . . . . ?
C1 C6 C7 C12 -124.1(3) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
P1 C1 C2 C3 175.3(2) . . . . ?
C6 C1 C2 C13 -178.2(2) . . . . ?
P1 C1 C2 C13 -1.1(3) . . . . ?
C8 C7 C12 C11 -2.1(4) . . . . ?
C6 C7 C12 C11 -175.6(2) . . . . ?
C1 C6 C5 C4 -4.7(4) . . . . ?
C7 C6 C5 C4 171.4(2) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C13 C2 C3 C4 173.7(2) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C10 C9 C8 C7 -0.8(4) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 C9 175.4(2) . . . . ?
C7 C12 C11 C10 1.4(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C15 C14 C13 C18 -1.8(4) . . . . ?
C15 C14 C13 C2 177.0(2) . . . . ?
C3 C2 C13 C14 78.4(3) . . . . ?
C1 C2 C13 C14 -105.1(3) . . . . ?
C3 C2 C13 C18 -102.8(3) . . . . ?
C1 C2 C13 C18 73.7(3) . . . . ?
C14 C13 C18 C17 8.2(3) . . . . ?
C2 C13 C18 C17 -170.6(2) . . . . ?
C14 C13 C18 Ni1 89.3(2) . . . . ?
C2 C13 C18 Ni1 -89.6(2) . . . . ?
C13 C14 C15 C16 -3.8(4) . . . . ?
C13 C18 C17 C16 -9.1(3) . . . . ?
Ni1 C18 C17 C16 -107.7(2) . . . . ?
C13 C18 C17 Ni1 98.6(2) . . . . ?
C14 C15 C16 C17 2.8(4) . . . . ?
C18 C17 C16 C15 3.8(4) . . . . ?
Ni1 C17 C16 C15 -71.6(3) . . . . ?
C39 P2 C21 C26 147.14(17) . . . . ?
C40 P2 C21 C26 -108.09(18) . . . . ?
Ni1 P2 C21 C26 20.08(17) . . . . ?
C39 P2 C21 C22 -21.8(2) . . . . ?
C40 P2 C21 C22 82.9(2) . . . . ?
Ni1 P2 C21 C22 -148.9(2) . . . . ?
C22 C21 C26 C25 3.0(3) . . . . ?
P2 C21 C26 C25 -167.25(19) . . . . ?
C22 C21 C26 C33 -174.4(2) . . . . ?
P2 C21 C26 C33 15.4(3) . . . . ?
C21 C26 C25 C24 1.9(4) . . . . ?
C33 C26 C25 C24 179.4(2) . . . . ?
C26 C21 C22 C23 -5.8(3) . . . . ?
P2 C21 C22 C23 162.45(19) . . . . ?
C26 C21 C22 C27 170.7(2) . . . . ?
P2 C21 C22 C27 -21.1(4) . . . . ?
C28 C27 C22 C23 -60.7(3) . . . . ?
C32 C27 C22 C23 113.5(3) . . . . ?
C28 C27 C22 C21 122.8(3) . . . . ?
C32 C27 C22 C21 -63.1(3) . . . . ?
C21 C22 C23 C24 3.9(4) . . . . ?
C27 C22 C23 C24 -172.9(2) . . . . ?
C28 C27 C32 C31 -0.2(4) . . . . ?
C22 C27 C32 C31 -174.4(2) . . . . ?
C25 C26 C33 C34 60.6(3) . . . . ?
C21 C26 C33 C34 -122.0(3) . . . . ?
C25 C26 C33 C38 -98.6(3) . . . . ?
C21 C26 C33 C38 78.8(3) . . . . ?
C25 C26 C33 Ni1 141.87(19) . . . . ?
C21 C26 C33 Ni1 -40.7(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C37 C36 C35 C34 1.8(4) . . . . ?
C36 C35 C34 C33 -1.6(4) . . . . ?
C36 C35 C34 Ni1 76.5(3) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C26 C33 C34 C35 -159.1(2) . . . . ?
Ni1 C33 C34 C35 103.7(2) . . . . ?
C38 C33 C34 Ni1 -103.6(2) . . . . ?
C26 C33 C34 Ni1 97.2(2) . . . . ?
C32 C27 C28 C29 1.2(4) . . . . ?
C22 C27 C28 C29 175.4(2) . . . . ?
C26 C25 C24 C23 -4.0(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C36 C37 C38 C33 -1.1(4) . . . . ?
C34 C33 C38 C37 1.2(4) . . . . ?
C26 C33 C38 C37 161.2(2) . . . . ?
Ni1 C33 C38 C37 -82.0(3) . . . . ?
C27 C32 C31 C30 -1.0(4) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C32 C31 C30 C29 1.1(4) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.083


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2060335'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-23 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         'C72 H102 Ni P2'
_chemical_formula_sum            'C72 H102 Ni P2'
_chemical_formula_weight         1088.18

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   23.3099(10)
_cell_length_b                   16.9037(7)
_cell_length_c                   18.5008(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7289.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5355
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.95

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.345
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            41221
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5011
_reflns_number_gt                4316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²+2.7407P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5011
_refine_ls_number_parameters     358
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.014
_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 0.51545(4) -0.03391(6) 0.16807(7) 0.0242(2) Uani 0.5 1 d . . P A -1
P1 P 0.56973(5) 0.05114(7) 0.11682(8) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.63217(17) 0.0524(2) 0.1777(3) 0.0259(9) Uani 1 1 d . . . . .
C2 C 0.62960(18) -0.0080(2) 0.2308(3) 0.0282(9) Uani 1 1 d . . . . .
C3 C 0.6654(2) -0.0048(3) 0.2902(3) 0.0395(11) Uani 1 1 d . . . . .
H3 H 0.662624 -0.044544 0.326322 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7053(2) 0.0554(3) 0.2981(3) 0.0413(12) Uani 1 1 d . . . . .
H4 H 0.728994 0.057604 0.339914 0.050 Uiso 1 1 calc R U . . .
C5 C 0.71047(19) 0.1121(3) 0.2449(3) 0.0323(10) Uani 1 1 d . . . . .
H5 H 0.738455 0.152620 0.249751 0.039 Uiso 1 1 calc R U . . .
C6 C 0.67526(16) 0.1109(2) 0.1841(2) 0.0258(9) Uani 1 1 d . . . . .
C7 C 0.5900(2) -0.0771(3) 0.2231(3) 0.0393(12) Uani 1 1 d . . . . .
C8 C 0.5457(3) -0.0925(3) 0.2732(3) 0.0549(17) Uani 1 1 d . . . . .
H8 H 0.530758 -0.050145 0.301259 0.066 Uiso 1 1 calc R U . A .
C9 C 0.52307(19) -0.1687(2) 0.2824(3) 0.0315(10) Uani 1 1 d . . . . .
C10 C 0.54205(18) -0.2269(2) 0.2363(3) 0.0281(9) Uani 1 1 d . . . . .
H10 H 0.526794 -0.278638 0.241757 0.034 Uiso 1 1 calc R U . . .
C11 C 0.58264(17) -0.2139(2) 0.1819(3) 0.0302(10) Uani 1 1 d . . . . .
C12 C 0.60667(18) -0.1391(2) 0.1765(3) 0.0305(9) Uani 1 1 d . . . . .
H12 H 0.634952 -0.129356 0.140579 0.037 Uiso 1 1 calc R U . . .
C13 C 0.48019(19) -0.1886(3) 0.3426(3) 0.0328(10) Uani 1 1 d . . . . .
C14 C 0.4616(4) -0.1167(4) 0.3852(5) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.494684 -0.094477 0.410715 0.129 Uiso 1 1 calc R U . . .
H14B H 0.432127 -0.132057 0.420260 0.129 Uiso 1 1 calc R U . . .
H14C H 0.445835 -0.076939 0.352084 0.129 Uiso 1 1 calc R U . . .
C15 C 0.4266(3) -0.2242(5) 0.3090(4) 0.0707(19) Uani 1 1 d . . . . .
H15A H 0.398796 -0.236515 0.347157 0.106 Uiso 1 1 calc R U . . .
H15B H 0.436719 -0.272826 0.283135 0.106 Uiso 1 1 calc R U . . .
H15C H 0.409637 -0.186272 0.275126 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5067(3) -0.2491(4) 0.3949(4) 0.0667(18) Uani 1 1 d . . . . .
H16A H 0.538527 -0.224384 0.421236 0.100 Uiso 1 1 calc R U . . .
H16B H 0.521066 -0.294612 0.367559 0.100 Uiso 1 1 calc R U . . .
H16C H 0.477498 -0.266820 0.429400 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6026(2) -0.2820(3) 0.1337(3) 0.0395(12) Uani 1 1 d . . . . .
C18 C 0.5545(3) -0.3345(4) 0.1120(4) 0.0675(17) Uani 1 1 d . U . . .
H18A H 0.569698 -0.380044 0.085357 0.101 Uiso 1 1 calc R U . . .
H18B H 0.527886 -0.305103 0.081026 0.101 Uiso 1 1 calc R U . . .
H18C H 0.534254 -0.353012 0.155201 0.101 Uiso 1 1 calc R U . . .
C19 C 0.6459(4) -0.3288(4) 0.1729(6) 0.104(3) Uani 1 1 d . U . . .
H19A H 0.628189 -0.353110 0.215520 0.156 Uiso 1 1 calc R U . . .
H19B H 0.677358 -0.294253 0.188084 0.156 Uiso 1 1 calc R U . . .
H19C H 0.660800 -0.370356 0.141049 0.156 Uiso 1 1 calc R U . . .
C20 C 0.6286(4) -0.2508(5) 0.0630(5) 0.095(2) Uani 1 1 d . U . . .
H20A H 0.656756 -0.209418 0.073971 0.143 Uiso 1 1 calc R U . . .
H20B H 0.598120 -0.228789 0.032603 0.143 Uiso 1 1 calc R U . . .
H20C H 0.647569 -0.294258 0.037369 0.143 Uiso 1 1 calc R U . . .
C21 C 0.68534(16) 0.1748(2) 0.1299(2) 0.0255(9) Uani 1 1 d . . . . .
C22 C 0.67890(19) 0.2530(2) 0.1497(3) 0.0326(10) Uani 1 1 d . . . . .
H22 H 0.668604 0.265310 0.198116 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6871(2) 0.3139(2) 0.1008(3) 0.0362(11) Uani 1 1 d . . . . .
C24 C 0.7028(2) 0.2938(2) 0.0305(3) 0.0342(10) Uani 1 1 d . . . . .
H24 H 0.707904 0.334837 -0.004004 0.041 Uiso 1 1 calc R U . . .
C25 C 0.71151(18) 0.2152(2) 0.0088(3) 0.0286(9) Uani 1 1 d . . . . .
C26 C 0.70256(16) 0.1564(2) 0.0593(3) 0.0268(9) Uani 1 1 d . . . . .
H26 H 0.708145 0.102623 0.045957 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6769(2) 0.4009(2) 0.1226(4) 0.0489(14) Uani 1 1 d . . . . .
C28 C 0.6991(4) 0.4133(5) 0.2002(6) 0.109(3) Uani 1 1 d . U . . .
H28A H 0.741052 0.410527 0.200433 0.164 Uiso 1 1 calc R U . . .
H28B H 0.683455 0.372060 0.231750 0.164 Uiso 1 1 calc R U . . .
H28C H 0.686800 0.465368 0.217732 0.164 Uiso 1 1 calc R U . . .
C29 C 0.6161(3) 0.4175(5) 0.1229(6) 0.099(3) Uani 1 1 d . U . . .
H29A H 0.609648 0.471630 0.140130 0.149 Uiso 1 1 calc R U . . .
H29B H 0.596544 0.380152 0.155101 0.149 Uiso 1 1 calc R U . . .
H29C H 0.600821 0.412046 0.073835 0.149 Uiso 1 1 calc R U . . .
C30 C 0.7141(5) 0.4562(5) 0.0797(6) 0.108(3) Uani 1 1 d . U . . .
H30A H 0.705894 0.449904 0.028092 0.162 Uiso 1 1 calc R U . . .
H30B H 0.754548 0.444017 0.088884 0.162 Uiso 1 1 calc R U . . .
H30C H 0.706152 0.510911 0.094238 0.162 Uiso 1 1 calc R U . . .
C31 C 0.7281(2) 0.1968(3) -0.0707(3) 0.0347(10) Uani 1 1 d . . . . .
C32 C 0.7515(2) 0.1132(3) -0.0777(3) 0.0451(13) Uani 1 1 d . . . . .
H32A H 0.784706 0.106888 -0.045698 0.068 Uiso 1 1 calc R U . . .
H32B H 0.763219 0.103652 -0.127800 0.068 Uiso 1 1 calc R U . . .
H32C H 0.721680 0.075163 -0.064037 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7734(3) 0.2546(4) -0.0979(3) 0.0635(18) Uani 1 1 d . . . . .
H33A H 0.757491 0.308307 -0.098000 0.095 Uiso 1 1 calc R U . . .
H33B H 0.784775 0.240033 -0.147086 0.095 Uiso 1 1 calc R U . . .
H33C H 0.806924 0.252700 -0.066032 0.095 Uiso 1 1 calc R U . . .
C34 C 0.6742(3) 0.2047(4) -0.1166(3) 0.0561(16) Uani 1 1 d . . . . .
H34A H 0.644655 0.168484 -0.098378 0.084 Uiso 1 1 calc R U . . .
H34B H 0.683118 0.191438 -0.166892 0.084 Uiso 1 1 calc R U . . .
H34C H 0.659964 0.259182 -0.113974 0.084 Uiso 1 1 calc R U . . .
C35 C 0.5951(3) 0.0083(3) 0.0320(3) 0.0535(15) Uani 1 1 d . . . . .
H35A H 0.564362 0.010302 -0.004079 0.080 Uiso 1 1 calc R U . . .
H35B H 0.606446 -0.046850 0.040013 0.080 Uiso 1 1 calc R U . . .
H35C H 0.628247 0.038443 0.014424 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5560(2) 0.1519(3) 0.0892(3) 0.0455(13) Uani 1 1 d . . . . .
H36A H 0.589500 0.172540 0.063342 0.068 Uiso 1 1 calc R U . . .
H36B H 0.548676 0.184510 0.132024 0.068 Uiso 1 1 calc R U . . .
H36C H 0.522457 0.153228 0.057363 0.068 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 2.1370(16) . ?
Ni1 C7 2.142(6) . ?
Ni1 C8 2.292(7) . ?
P1 C36 1.806(5) . ?
P1 C35 1.828(6) . ?
P1 C1 1.840(4) . ?
C1 C6 1.414(5) . ?
C1 C2 1.419(6) . ?
C2 C3 1.381(7) . ?
C2 C7 1.496(6) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 C21 1.493(6) . ?
C7 C8 1.413(7) . ?
C7 C12 1.411(6) . ?
C8 C9 1.402(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C9 C13 1.533(6) . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 C17 1.528(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.512(8) . ?
C13 C15 1.520(8) . ?
C13 C16 1.539(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.472(9) . ?
C17 C18 1.485(8) . ?
C17 C20 1.535(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(6) . ?
C21 C26 1.402(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 C27 1.543(6) . ?
C24 C25 1.403(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(6) . ?
C25 C31 1.553(7) . ?
C26 H26 0.9500 . ?
C27 C29 1.444(10) . ?
C27 C30 1.503(10) . ?
C27 C28 1.541(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(7) . ?
C31 C34 1.523(8) . ?
C31 C33 1.523(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 C7 87.70(13) . . ?
P1 Ni1 C8 119.01(15) . . ?
C7 Ni1 C8 36.95(19) . . ?
C36 P1 C35 100.8(3) . . ?
C36 P1 C1 107.6(2) . . ?
C35 P1 C1 105.9(2) . . ?
C36 P1 Ni1 130.91(19) . . ?
C35 P1 Ni1 107.8(2) . . ?
C1 P1 Ni1 101.81(14) . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 P1 128.4(3) . . ?
C2 C1 P1 112.5(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 118.7(4) . . ?
C1 C2 C7 121.4(4) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C21 116.0(4) . . ?
C1 C6 C21 124.2(4) . . ?
C8 C7 C12 117.8(4) . . ?
C8 C7 C2 122.2(4) . . ?
C12 C7 C2 118.0(4) . . ?
C8 C7 Ni1 77.3(4) . . ?
C12 C7 Ni1 100.7(3) . . ?
C2 C7 Ni1 106.2(3) . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 Ni1 112.6(4) . . ?
C7 C8 Ni1 65.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
Ni1 C8 H8 91.5 . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C13 120.2(4) . . ?
C8 C9 C13 122.3(4) . . ?
C9 C10 C11 123.5(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C17 121.4(4) . . ?
C10 C11 C17 120.5(4) . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C15 107.2(5) . . ?
C14 C13 C9 112.9(4) . . ?
C15 C13 C9 109.0(4) . . ?
C14 C13 C16 108.8(6) . . ?
C15 C13 C16 108.9(5) . . ?
C9 C13 C16 109.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.2(5) . . ?
C19 C17 C11 109.1(5) . . ?
C18 C17 C11 112.2(4) . . ?
C19 C17 C20 109.5(6) . . ?
C18 C17 C20 105.8(6) . . ?
C11 C17 C20 111.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.5(4) . . ?
C22 C21 C6 119.8(4) . . ?
C26 C21 C6 120.7(4) . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 117.8(4) . . ?
C22 C23 C27 121.2(5) . . ?
C24 C23 C27 121.0(4) . . ?
C23 C24 C25 122.3(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 C31 122.3(4) . . ?
C24 C25 C31 119.7(4) . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C29 C27 C30 116.6(7) . . ?
C29 C27 C28 107.4(7) . . ?
C30 C27 C28 102.3(6) . . ?
C29 C27 C23 109.8(5) . . ?
C30 C27 C23 111.5(5) . . ?
C28 C27 C23 108.7(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 109.3(4) . . ?
C32 C31 C33 108.6(5) . . ?
C34 C31 C33 109.4(5) . . ?
C32 C31 C25 110.8(4) . . ?
C34 C31 C25 107.8(4) . . ?
C33 C31 C25 110.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C36 P1 C1 C6 -21.1(5) . . . . ?
C35 P1 C1 C6 86.1(4) . . . . ?
Ni1 P1 C1 C6 -161.3(4) . . . . ?
C36 P1 C1 C2 148.5(3) . . . . ?
C35 P1 C1 C2 -104.3(4) . . . . ?
Ni1 P1 C1 C2 8.3(3) . . . . ?
C6 C1 C2 C3 5.5(6) . . . . ?
P1 C1 C2 C3 -165.3(4) . . . . ?
C6 C1 C2 C7 -172.5(4) . . . . ?
P1 C1 C2 C7 16.7(5) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C7 C2 C3 C4 176.2(5) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C1 2.2(7) . . . . ?
C4 C5 C6 C21 -179.4(4) . . . . ?
C2 C1 C6 C5 -5.7(6) . . . . ?
P1 C1 C6 C5 163.4(3) . . . . ?
C2 C1 C6 C21 176.1(4) . . . . ?
P1 C1 C6 C21 -14.8(6) . . . . ?
C3 C2 C7 C8 63.9(7) . . . . ?
C1 C2 C7 C8 -118.1(6) . . . . ?
C3 C2 C7 C12 -99.2(6) . . . . ?
C1 C2 C7 C12 78.8(6) . . . . ?
C3 C2 C7 Ni1 148.8(4) . . . . ?
C1 C2 C7 Ni1 -33.1(5) . . . . ?
C12 C7 C8 C9 7.1(9) . . . . ?
C2 C7 C8 C9 -156.0(5) . . . . ?
Ni1 C7 C8 C9 102.6(6) . . . . ?
C12 C7 C8 Ni1 -95.6(5) . . . . ?
C2 C7 C8 Ni1 101.3(5) . . . . ?
C7 C8 C9 C10 -5.7(9) . . . . ?
Ni1 C8 C9 C10 68.9(5) . . . . ?
C7 C8 C9 C13 172.5(5) . . . . ?
Ni1 C8 C9 C13 -113.0(4) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C13 C9 C10 C11 -177.6(4) . . . . ?
C9 C10 C11 C12 2.9(7) . . . . ?
C9 C10 C11 C17 178.7(4) . . . . ?
C10 C11 C12 C7 -1.4(7) . . . . ?
C17 C11 C12 C7 -177.2(5) . . . . ?
C8 C7 C12 C11 -3.4(8) . . . . ?
C2 C7 C12 C11 160.4(5) . . . . ?
Ni1 C7 C12 C11 -84.6(5) . . . . ?
C10 C9 C13 C14 -176.7(6) . . . . ?
C8 C9 C13 C14 5.2(8) . . . . ?
C10 C9 C13 C15 -57.7(6) . . . . ?
C8 C9 C13 C15 124.2(6) . . . . ?
C10 C9 C13 C16 61.6(6) . . . . ?
C8 C9 C13 C16 -116.5(6) . . . . ?
C12 C11 C17 C19 95.7(6) . . . . ?
C10 C11 C17 C19 -80.0(6) . . . . ?
C12 C11 C17 C18 -143.2(5) . . . . ?
C10 C11 C17 C18 41.1(7) . . . . ?
C12 C11 C17 C20 -25.0(7) . . . . ?
C10 C11 C17 C20 159.2(6) . . . . ?
C5 C6 C21 C22 -60.5(5) . . . . ?
C1 C6 C21 C22 117.8(5) . . . . ?
C5 C6 C21 C26 118.1(4) . . . . ?
C1 C6 C21 C26 -63.6(5) . . . . ?
C26 C21 C22 C23 2.3(7) . . . . ?
C6 C21 C22 C23 -179.1(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C27 176.9(4) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C27 C23 C24 C25 -178.9(4) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C23 C24 C25 C31 179.0(4) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C31 C25 C26 C21 -177.4(4) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C6 C21 C26 C25 179.5(4) . . . . ?
C22 C23 C27 C29 -77.9(8) . . . . ?
C24 C23 C27 C29 99.7(7) . . . . ?
C22 C23 C27 C30 151.3(7) . . . . ?
C24 C23 C27 C30 -31.1(8) . . . . ?
C22 C23 C27 C28 39.2(7) . . . . ?
C24 C23 C27 C28 -143.1(6) . . . . ?
C26 C25 C31 C32 -18.7(6) . . . . ?
C24 C25 C31 C32 164.0(4) . . . . ?
C26 C25 C31 C34 100.9(5) . . . . ?
C24 C25 C31 C34 -76.4(5) . . . . ?
C26 C25 C31 C33 -139.4(5) . . . . ?
C24 C25 C31 C33 43.3(6) . . . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2060336'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-23 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         'C44 H65 Ni P, C5 H12'
_chemical_formula_sum            'C49 H77 Ni P'
_chemical_formula_weight         755.78

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'
P P 0.1023 0.0942 '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'

_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                   9.8419(6)
_cell_length_b                   12.7335(7)
_cell_length_c                   19.0020(12)
_cell_angle_alpha                104.668(2)
_cell_angle_beta                 99.269(2)
_cell_angle_gamma                92.692(2)
_cell_volume                     2264.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.34

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            30889
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8209
_reflns_number_gt                7098
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0896P)²+1.9783P] 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         8209
_refine_ls_number_parameters     476
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.094
_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 0.79716(3) 0.10661(3) 0.28278(2) 0.02486(12) Uani 1 1 d . . . . .
P1 P 0.65027(7) -0.00976(5) 0.30249(4) 0.02362(16) Uani 1 1 d . . . . .
C1 C 0.4927(2) -0.00207(19) 0.23849(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.5017(3) 0.09544(19) 0.21703(14) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.3926(3) 0.1204(2) 0.17002(16) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.398864 0.187234 0.156601 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2748(3) 0.0491(2) 0.14247(18) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.200844 0.065985 0.109615 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2656(3) -0.0477(2) 0.16331(17) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.184453 -0.096664 0.144457 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3723(3) -0.0743(2) 0.21101(14) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.6300(3) 0.17468(19) 0.24403(14) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.7278(3) 0.1805(2) 0.19682(14) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.748817 0.115648 0.164492 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7941(3) 0.2835(2) 0.19798(15) 0.0264(5) Uani 1 1 d . . . . .
C10 C 0.7830(3) 0.3727(2) 0.25421(14) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.829595 0.440732 0.256244 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7036(2) 0.3666(2) 0.30974(14) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.6265(2) 0.2708(2) 0.30258(14) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.568507 0.267891 0.337609 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8665(3) 0.2907(2) 0.13313(16) 0.0348(6) Uani 1 1 d . . . . .
C14 C 0.7581(4) 0.2587(3) 0.06167(17) 0.0464(8) Uani 1 1 d . . . . .
H14A H 0.682161 0.305525 0.067013 0.070 Uiso 1 1 calc R U . . .
H14B H 0.722062 0.182411 0.052225 0.070 Uiso 1 1 calc R U . . .
H14C H 0.800968 0.267723 0.020206 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9803(4) 0.2127(3) 0.1255(2) 0.0493(8) Uani 1 1 d . . . . .
H15A H 1.022000 0.216439 0.082588 0.074 Uiso 1 1 calc R U . . .
H15B H 0.940376 0.138082 0.118708 0.074 Uiso 1 1 calc R U . . .
H15C H 1.051417 0.233640 0.170261 0.074 Uiso 1 1 calc R U . . .
C16 C 0.9311(4) 0.4065(3) 0.1418(2) 0.0530(9) Uani 1 1 d . . . . .
H16A H 0.858937 0.457124 0.144909 0.080 Uiso 1 1 calc R U . . .
H16B H 0.974458 0.407560 0.098970 0.080 Uiso 1 1 calc R U . . .
H16C H 1.001141 0.428773 0.186967 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7066(3) 0.4672(2) 0.37518(15) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.5991(3) 0.4536(3) 0.42303(18) 0.0423(7) Uani 1 1 d . . . . .
H18A H 0.617426 0.391172 0.443418 0.063 Uiso 1 1 calc R U . . .
H18B H 0.506358 0.440968 0.392697 0.063 Uiso 1 1 calc R U . . .
H18C H 0.604639 0.519766 0.463575 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6775(4) 0.5689(2) 0.34730(18) 0.0420(7) Uani 1 1 d . . . . .
H19A H 0.678564 0.631960 0.389593 0.063 Uiso 1 1 calc R U . . .
H19B H 0.586609 0.556525 0.315136 0.063 Uiso 1 1 calc R U . . .
H19C H 0.748789 0.582911 0.319428 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8496(3) 0.4856(3) 0.42384(16) 0.0380(7) Uani 1 1 d . . . . .
H20A H 0.867098 0.421888 0.442847 0.057 Uiso 1 1 calc R U . . .
H20B H 0.853681 0.550371 0.465335 0.057 Uiso 1 1 calc R U . . .
H20C H 0.919920 0.496446 0.394579 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3538(2) -0.18262(19) 0.22764(14) 0.0231(5) Uani 1 1 d . . . . .
C22 C 0.3830(3) -0.2751(2) 0.17776(14) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.417472 -0.267965 0.135147 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3627(3) -0.3788(2) 0.18883(14) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.3097(3) -0.38630(19) 0.25121(14) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.294918 -0.456074 0.259574 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2775(2) -0.2949(2) 0.30186(14) 0.0234(5) Uani 1 1 d . . . . .
C26 C 0.3003(3) -0.1931(2) 0.28899(14) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.278966 -0.129887 0.322787 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3952(3) -0.4786(2) 0.13153(15) 0.0329(6) Uani 1 1 d . . . . .
C28 C 0.2974(4) -0.4897(3) 0.05816(17) 0.0511(9) Uani 1 1 d . . . . .
H28A H 0.201441 -0.495801 0.065617 0.077 Uiso 1 1 calc R U . . .
H28B H 0.314276 -0.555152 0.021626 0.077 Uiso 1 1 calc R U . . .
H28C H 0.314000 -0.425362 0.040268 0.077 Uiso 1 1 calc R U . . .
C29 C 0.3769(4) -0.5846(2) 0.15436(18) 0.0448(8) Uani 1 1 d . . . . .
H29A H 0.436200 -0.578003 0.202214 0.067 Uiso 1 1 calc R U . . .
H29B H 0.402535 -0.645153 0.117022 0.067 Uiso 1 1 calc R U . . .
H29C H 0.280064 -0.598632 0.158483 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5458(4) -0.4632(3) 0.1216(2) 0.0538(9) Uani 1 1 d . . . . .
H30A H 0.558519 -0.399122 0.102873 0.081 Uiso 1 1 calc R U . . .
H30B H 0.567761 -0.527971 0.086342 0.081 Uiso 1 1 calc R U . . .
H30C H 0.607251 -0.452609 0.169355 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2158(3) -0.3042(2) 0.36962(15) 0.0305(6) Uani 1 1 d . . . . .
C32 C 0.3082(4) -0.2326(3) 0.43991(17) 0.0497(9) Uani 1 1 d . . . . .
H32A H 0.266073 -0.234477 0.482974 0.075 Uiso 1 1 calc R U . . .
H32B H 0.318137 -0.157440 0.436087 0.075 Uiso 1 1 calc R U . . .
H32C H 0.399480 -0.260330 0.445542 0.075 Uiso 1 1 calc R U . . .
C33 C 0.2049(3) -0.4208(2) 0.37685(17) 0.0375(7) Uani 1 1 d . . . . .
H33A H 0.168297 -0.422137 0.421655 0.056 Uiso 1 1 calc R U . . .
H33B H 0.296745 -0.447780 0.380013 0.056 Uiso 1 1 calc R U . . .
H33C H 0.142741 -0.467433 0.333540 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0701(3) -0.2646(3) 0.3628(2) 0.0498(8) Uani 1 1 d . . . . .
H34A H 0.010839 -0.311024 0.318291 0.075 Uiso 1 1 calc R U . . .
H34B H 0.075749 -0.189066 0.359345 0.075 Uiso 1 1 calc R U . . .
H34C H 0.030884 -0.268474 0.406424 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6876(3) -0.1518(2) 0.28848(19) 0.0395(7) Uani 1 1 d . . . . .
H35A H 0.611307 -0.193813 0.299384 0.059 Uiso 1 1 calc R U . . .
H35B H 0.773359 -0.156077 0.321510 0.059 Uiso 1 1 calc R U . . .
H35C H 0.698083 -0.181960 0.237018 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5936(3) 0.0138(3) 0.39176(16) 0.0381(7) Uani 1 1 d . . . . .
H36A H 0.559426 0.086010 0.404317 0.057 Uiso 1 1 calc R U . . .
H36B H 0.671665 0.009961 0.429941 0.057 Uiso 1 1 calc R U . . .
H36C H 0.519428 -0.042071 0.388876 0.057 Uiso 1 1 calc R U . . .
C37 C 1.0036(3) 0.1404(2) 0.29490(15) 0.0292(6) Uani 1 1 d . . . . .
H37 H 0.987411 0.118129 0.242393 0.035 Uiso 1 1 calc R U . . .
C38 C 0.9726(3) 0.0648(2) 0.33341(16) 0.0314(6) Uani 1 1 d . . . . .
H38 H 0.939712 -0.007570 0.305766 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9887(3) 0.0920(3) 0.41632(18) 0.0458(8) Uani 1 1 d . . . . .
H39A H 0.924343 0.040959 0.429430 0.055 Uiso 1 1 calc R U . . .
H39B H 0.960810 0.166444 0.434312 0.055 Uiso 1 1 calc R U . . .
C40 C 1.1354(3) 0.0869(3) 0.45702(19) 0.0472(8) Uani 1 1 d . . . . .
H40A H 1.169368 0.017028 0.433191 0.057 Uiso 1 1 calc R U . . .
H40B H 1.130450 0.086563 0.508590 0.057 Uiso 1 1 calc R U . . .
C41 C 1.2418(4) 0.1807(4) 0.4587(2) 0.0637(11) Uani 1 1 d . . . . .
H41A H 1.203915 0.249791 0.480427 0.076 Uiso 1 1 calc R U . . .
H41B H 1.326031 0.175584 0.493519 0.076 Uiso 1 1 calc R U . . .
C42 C 1.2857(4) 0.1909(4) 0.3902(3) 0.0662(12) Uani 1 1 d . . . . .
H42A H 1.271199 0.117478 0.355078 0.079 Uiso 1 1 calc R U . . .
H42B H 1.386522 0.211967 0.401921 0.079 Uiso 1 1 calc R U . . .
C43 C 1.2205(3) 0.2675(3) 0.3507(2) 0.0462(8) Uani 1 1 d . . . . .
H43A H 1.254817 0.257716 0.303467 0.055 Uiso 1 1 calc R U . . .
H43B H 1.251767 0.342878 0.380801 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0616(3) 0.2558(2) 0.33360(18) 0.0357(7) Uani 1 1 d . . . . .
H44A H 1.025846 0.279632 0.380383 0.043 Uiso 1 1 calc R U . . .
H44B H 1.029480 0.304052 0.302088 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0006(7) 0.6826(6) 0.1072(5) 0.147(3) Uani 1 1 d D U . . .
H45A H 0.950500 0.617858 0.071078 0.220 Uiso 1 1 calc R U . . .
H45B H 1.041783 0.662915 0.152011 0.220 Uiso 1 1 calc R U . . .
H45C H 1.073860 0.711606 0.085990 0.220 Uiso 1 1 calc R U . . .
C46 C 0.9092(8) 0.7618(7) 0.1248(5) 0.158(3) Uani 1 1 d D U . . .
H46A H 0.964930 0.825749 0.160308 0.189 Uiso 1 1 calc R U . . .
H46B H 0.845871 0.733000 0.152441 0.189 Uiso 1 1 calc R U . . .
C47 C 0.8224(9) 0.8039(8) 0.0704(5) 0.183(3) Uani 1 1 d D U . . .
H47A H 0.888135 0.836220 0.045669 0.219 Uiso 1 1 calc R U . . .
H47B H 0.774585 0.738240 0.032984 0.219 Uiso 1 1 calc R U . . .
C48 C 0.7258(11) 0.8741(8) 0.0796(6) 0.209(4) Uani 1 1 d D U . . .
H48A H 0.780790 0.945905 0.095841 0.251 Uiso 1 1 calc R U . . .
H48B H 0.693561 0.864130 0.124449 0.251 Uiso 1 1 calc R U . . .
C49 C 0.6061(9) 0.8947(7) 0.0374(4) 0.147(3) Uani 1 1 d D U . . .
H49A H 0.630274 0.923049 -0.002788 0.221 Uiso 1 1 calc R U . . .
H49B H 0.558212 0.948626 0.068676 0.221 Uiso 1 1 calc R U . . .
H49C H 0.545393 0.826959 0.016565 0.221 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 C38 2.000(3) . ?
Ni1 C7 2.017(2) . ?
Ni1 C37 2.021(3) . ?
Ni1 C8 2.121(3) . ?
Ni1 P1 2.1635(7) . ?
P1 C35 1.824(3) . ?
P1 C36 1.828(3) . ?
P1 C1 1.834(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.512(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.500(3) . ?
C7 C8 1.428(4) . ?
C7 C12 1.437(4) . ?
C8 C9 1.431(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(4) . ?
C9 C13 1.539(4) . ?
C10 C11 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(3) . ?
C11 C17 1.539(3) . ?
C12 H12 0.9500 . ?
C13 C15 1.532(4) . ?
C13 C14 1.536(4) . ?
C13 C16 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.527(4) . ?
C17 C18 1.533(4) . ?
C17 C19 1.540(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.387(4) . ?
C21 C26 1.387(4) . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C27 1.534(4) . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C31 1.537(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.530(4) . ?
C27 C28 1.531(4) . ?
C27 C30 1.533(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(4) . ?
C31 C32 1.535(4) . ?
C31 C34 1.539(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(4) . ?
C37 C44 1.504(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.505(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.538(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.542(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.469(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.484(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.537(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.396(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.457(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.338(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.390(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C38 Ni1 C7 170.00(11) . . ?
C38 Ni1 C37 40.71(11) . . ?
C7 Ni1 C37 134.50(10) . . ?
C38 Ni1 C8 139.67(11) . . ?
C7 Ni1 C8 40.29(10) . . ?
C37 Ni1 C8 100.10(10) . . ?
C38 Ni1 P1 99.74(8) . . ?
C7 Ni1 P1 85.64(7) . . ?
C37 Ni1 P1 139.86(8) . . ?
C8 Ni1 P1 116.44(7) . . ?
C35 P1 C36 99.98(15) . . ?
C35 P1 C1 109.23(13) . . ?
C36 P1 C1 103.45(12) . . ?
C35 P1 Ni1 119.45(11) . . ?
C36 P1 Ni1 120.65(10) . . ?
C1 P1 Ni1 102.90(8) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 P1 109.91(18) . . ?
C6 C1 P1 130.90(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 118.6(2) . . ?
C1 C2 C7 121.1(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C21 117.0(2) . . ?
C1 C6 C21 123.7(2) . . ?
C8 C7 C12 116.5(2) . . ?
C8 C7 C2 120.7(2) . . ?
C12 C7 C2 118.1(2) . . ?
C8 C7 Ni1 73.79(15) . . ?
C12 C7 Ni1 103.37(17) . . ?
C2 C7 Ni1 113.03(16) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 Ni1 65.92(14) . . ?
C9 C8 Ni1 119.11(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Ni1 C8 H8 85.5 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 C13 122.8(2) . . ?
C8 C9 C13 118.4(2) . . ?
C9 C10 C11 122.0(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C17 122.3(2) . . ?
C10 C11 C17 119.2(2) . . ?
C11 C12 C7 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C15 C13 C14 108.8(3) . . ?
C15 C13 C16 108.4(3) . . ?
C14 C13 C16 107.9(3) . . ?
C15 C13 C9 111.1(2) . . ?
C14 C13 C9 108.3(2) . . ?
C16 C13 C9 112.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.1(2) . . ?
C20 C17 C11 108.5(2) . . ?
C18 C17 C11 112.6(2) . . ?
C20 C17 C19 109.4(2) . . ?
C18 C17 C19 107.5(2) . . ?
C11 C17 C19 110.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.4(2) . . ?
C22 C21 C6 118.8(2) . . ?
C26 C21 C6 121.7(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C27 123.0(2) . . ?
C22 C23 C27 119.3(2) . . ?
C23 C24 C25 122.3(2) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C31 119.9(2) . . ?
C24 C25 C31 122.0(2) . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C29 C27 C28 108.3(3) . . ?
C29 C27 C30 107.7(3) . . ?
C28 C27 C30 110.1(3) . . ?
C29 C27 C23 112.8(2) . . ?
C28 C27 C23 108.6(2) . . ?
C30 C27 C23 109.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 108.0(2) . . ?
C33 C31 C25 112.5(2) . . ?
C32 C31 C25 109.2(2) . . ?
C33 C31 C34 108.6(2) . . ?
C32 C31 C34 109.6(3) . . ?
C25 C31 C34 108.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C44 122.4(3) . . ?
C38 C37 Ni1 68.87(15) . . ?
C44 C37 Ni1 117.04(19) . . ?
C38 C37 H37 118.8 . . ?
C44 C37 H37 118.8 . . ?
Ni1 C37 H37 84.4 . . ?
C37 C38 C39 123.5(3) . . ?
C37 C38 Ni1 70.42(15) . . ?
C39 C38 Ni1 114.4(2) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
Ni1 C38 H38 85.2 . . ?
C38 C39 C40 114.9(3) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 115.2(3) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 107.2 . . ?
C40 C41 H41A 107.2 . . ?
C42 C41 H41B 107.2 . . ?
C40 C41 H41B 107.2 . . ?
H41A C41 H41B 106.9 . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42A 107.4 . . ?
C43 C42 H42A 107.4 . . ?
C41 C42 H42B 107.4 . . ?
C43 C42 H42B 107.4 . . ?
H42A C42 H42B 107.0 . . ?
C42 C43 C44 115.9(3) . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C37 C44 C43 112.3(2) . . ?
C37 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C37 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 124.1(8) . . ?
C45 C46 H46A 106.3 . . ?
C47 C46 H46A 106.3 . . ?
C45 C46 H46B 106.3 . . ?
C47 C46 H46B 106.3 . . ?
H46A C46 H46B 106.4 . . ?
C48 C47 C46 129.7(9) . . ?
C48 C47 H47A 104.8 . . ?
C46 C47 H47A 104.8 . . ?
C48 C47 H47B 104.8 . . ?
C46 C47 H47B 104.8 . . ?
H47A C47 H47B 105.8 . . ?
C47 C48 C49 136.8(10) . . ?
C47 C48 H48A 102.9 . . ?
C49 C48 H48A 102.9 . . ?
C47 C48 H48B 102.9 . . ?
C49 C48 H48B 102.9 . . ?
H48A C48 H48B 105.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C35 P1 C1 C2 -146.91(19) . . . . ?
C36 P1 C1 C2 107.3(2) . . . . ?
Ni1 P1 C1 C2 -19.03(18) . . . . ?
C35 P1 C1 C6 34.1(3) . . . . ?
C36 P1 C1 C6 -71.7(3) . . . . ?
Ni1 P1 C1 C6 162.0(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
P1 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C7 -178.9(2) . . . . ?
P1 C1 C2 C7 2.0(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C7 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C21 -177.8(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
P1 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C21 177.3(2) . . . . ?
P1 C1 C6 C21 -3.8(4) . . . . ?
C3 C2 C7 C8 -76.9(3) . . . . ?
C1 C2 C7 C8 102.7(3) . . . . ?
C3 C2 C7 C12 78.0(3) . . . . ?
C1 C2 C7 C12 -102.4(3) . . . . ?
C3 C2 C7 Ni1 -161.2(2) . . . . ?
C1 C2 C7 Ni1 18.4(3) . . . . ?
C12 C7 C8 C9 -13.7(4) . . . . ?
C2 C7 C8 C9 141.6(2) . . . . ?
Ni1 C7 C8 C9 -110.8(2) . . . . ?
C12 C7 C8 Ni1 97.1(2) . . . . ?
C2 C7 C8 Ni1 -107.5(2) . . . . ?
C7 C8 C9 C10 12.4(4) . . . . ?
Ni1 C8 C9 C10 -65.2(3) . . . . ?
C7 C8 C9 C13 -163.6(2) . . . . ?
Ni1 C8 C9 C13 118.9(2) . . . . ?
C8 C9 C10 C11 -2.3(4) . . . . ?
C13 C9 C10 C11 173.5(2) . . . . ?
C9 C10 C11 C12 -6.0(4) . . . . ?
C9 C10 C11 C17 174.4(2) . . . . ?
C10 C11 C12 C7 4.3(4) . . . . ?
C17 C11 C12 C7 -176.1(2) . . . . ?
C8 C7 C12 C11 5.4(4) . . . . ?
C2 C7 C12 C11 -150.6(2) . . . . ?
Ni1 C7 C12 C11 83.7(2) . . . . ?
C10 C9 C13 C15 125.1(3) . . . . ?
C8 C9 C13 C15 -59.1(4) . . . . ?
C10 C9 C13 C14 -115.5(3) . . . . ?
C8 C9 C13 C14 60.2(3) . . . . ?
C10 C9 C13 C16 3.5(4) . . . . ?
C8 C9 C13 C16 179.3(3) . . . . ?
C12 C11 C17 C20 110.9(3) . . . . ?
C10 C11 C17 C20 -69.5(3) . . . . ?
C12 C11 C17 C18 -8.8(4) . . . . ?
C10 C11 C17 C18 170.9(2) . . . . ?
C12 C11 C17 C19 -129.1(3) . . . . ?
C10 C11 C17 C19 50.6(3) . . . . ?
C5 C6 C21 C22 82.0(3) . . . . ?
C1 C6 C21 C22 -95.3(3) . . . . ?
C5 C6 C21 C26 -93.9(3) . . . . ?
C1 C6 C21 C26 88.8(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C6 C21 C22 C23 -177.5(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C21 C22 C23 C27 179.4(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C27 C23 C24 C25 -178.4(2) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C23 C24 C25 C31 178.5(2) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C6 C21 C26 C25 176.9(2) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C31 C25 C26 C21 -178.9(2) . . . . ?
C24 C23 C27 C29 -5.7(4) . . . . ?
C22 C23 C27 C29 176.1(3) . . . . ?
C24 C23 C27 C28 114.4(3) . . . . ?
C22 C23 C27 C28 -63.8(3) . . . . ?
C24 C23 C27 C30 -125.5(3) . . . . ?
C22 C23 C27 C30 56.3(3) . . . . ?
C26 C25 C31 C33 -177.1(2) . . . . ?
C24 C25 C31 C33 4.1(4) . . . . ?
C26 C25 C31 C32 -57.2(3) . . . . ?
C24 C25 C31 C32 124.0(3) . . . . ?
C26 C25 C31 C34 62.5(3) . . . . ?
C24 C25 C31 C34 -116.3(3) . . . . ?
C44 C37 C38 C39 2.5(4) . . . . ?
Ni1 C37 C38 C39 -106.9(3) . . . . ?
C44 C37 C38 Ni1 109.4(2) . . . . ?
C37 C38 C39 C40 -83.8(4) . . . . ?
Ni1 C38 C39 C40 -165.7(2) . . . . ?
C38 C39 C40 C41 73.0(4) . . . . ?
C39 C40 C41 C42 -67.2(5) . . . . ?
C40 C41 C42 C43 98.0(5) . . . . ?
C41 C42 C43 C44 -51.9(5) . . . . ?
C38 C37 C44 C43 89.7(3) . . . . ?
Ni1 C37 C44 C43 170.7(2) . . . . ?
C42 C43 C44 C37 -51.9(4) . . . . ?
C45 C46 C47 C48 175.6(12) . . . . ?
C46 C47 C48 C49 -152.2(14) . . . . ?

_refine_diff_density_max         1.216
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.068



###END





####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2060333'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-23 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         'C72 H102 P2 Pt, C5 H12'
_chemical_formula_sum            'C77 H114 P2 Pt'
_chemical_formula_weight         1296.71

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6217(14)
_cell_length_b                   23.6025(18)
_cell_length_c                   17.6699(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.514(3)
_cell_angle_gamma                90
_cell_volume                     7201.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0645
_exptl_absorpt_correction_T_max  0.1065
_exptl_absorpt_process_details   
; 
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. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146020
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         34.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15094
_reflns_number_gt                13042
_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, 2017'
_computing_cell_refinement       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
; 
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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+9.3754P] 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         15094
_refine_ls_number_parameters     462
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.054
_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
Pt1 Pt 0.500000 0.33676(2) 0.250000 0.02041(3) Uani 1 2 d S T P . .
P1 P 0.40153(3) 0.34316(2) 0.31229(3) 0.01950(9) Uani 1 1 d . . . . .
C1 C 0.42064(14) 0.33525(10) 0.41792(12) 0.0276(4) Uani 1 1 d . . . . .
H1A H 0.452988 0.301719 0.432809 0.041 Uiso 1 1 calc R U . . .
H1B H 0.371490 0.330833 0.435233 0.041 Uiso 1 1 calc R U . . .
H1C H 0.447641 0.368971 0.442029 0.041 Uiso 1 1 calc R U . . .
C2 C 0.36113(12) 0.41486(9) 0.30955(14) 0.0271(4) Uani 1 1 d . . . . .
H2A H 0.398750 0.440196 0.341123 0.041 Uiso 1 1 calc R U . . .
H2B H 0.313356 0.414207 0.329966 0.041 Uiso 1 1 calc R U . . .
H2C H 0.349698 0.428529 0.256111 0.041 Uiso 1 1 calc R U . . .
C3 C 0.31916(11) 0.29479(8) 0.27737(11) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.25762(11) 0.31084(8) 0.21658(11) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.25466(11) 0.36570(9) 0.17377(12) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.19822(12) 0.40587(9) 0.18124(12) 0.0240(4) Uani 1 1 d . . . . .
H6 H 0.162132 0.397920 0.213216 0.029 Uiso 1 1 calc R U . . .
C7 C 0.19444(12) 0.45732(9) 0.14231(13) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.13616(15) 0.50343(10) 0.15250(16) 0.0343(5) Uani 1 1 d . . . . .
C9 C 0.0930(2) 0.49002(14) 0.2176(2) 0.0571(9) Uani 1 1 d . . . . .
H9A H 0.064362 0.454454 0.206028 0.086 Uiso 1 1 calc R U . . .
H9B H 0.056778 0.520777 0.221825 0.086 Uiso 1 1 calc R U . . .
H9C H 0.130414 0.486244 0.266436 0.086 Uiso 1 1 calc R U . . .
C10 C 0.0755(2) 0.50777(16) 0.0768(2) 0.0591(9) Uani 1 1 d . . . . .
H10A H 0.101562 0.515382 0.033819 0.089 Uiso 1 1 calc R U . . .
H10B H 0.039372 0.538677 0.080948 0.089 Uiso 1 1 calc R U . . .
H10C H 0.046831 0.472023 0.067510 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1762(2) 0.55970(14) 0.1696(3) 0.0649(11) Uani 1 1 d . . . . .
H11A H 0.215757 0.556750 0.217048 0.097 Uiso 1 1 calc R U . . .
H11B H 0.138181 0.588612 0.176219 0.097 Uiso 1 1 calc R U . . .
H11C H 0.200831 0.570363 0.126559 0.097 Uiso 1 1 calc R U . . .
C12 C 0.24596(13) 0.46607(9) 0.09248(14) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.243312 0.500781 0.064857 0.033 Uiso 1 1 calc R U . . .
C13 C 0.30071(12) 0.42619(9) 0.08176(13) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.35786(14) 0.43691(11) 0.02840(15) 0.0323(5) Uani 1 1 d . . . . .
C15 C 0.32920(19) 0.48356(15) -0.0312(2) 0.0536(9) Uani 1 1 d . . . . .
H15A H 0.277074 0.474122 -0.059537 0.080 Uiso 1 1 calc R U . . .
H15B H 0.364444 0.486434 -0.067495 0.080 Uiso 1 1 calc R U . . .
H15C H 0.327817 0.519858 -0.004584 0.080 Uiso 1 1 calc R U . . .
C16 C 0.43498(15) 0.45582(12) 0.07951(18) 0.0403(6) Uani 1 1 d . . . . .
H16A H 0.427515 0.491937 0.104389 0.060 Uiso 1 1 calc R U . . .
H16B H 0.474022 0.460501 0.047511 0.060 Uiso 1 1 calc R U . . .
H16C H 0.452486 0.427053 0.119144 0.060 Uiso 1 1 calc R U . . .
C17 C 0.37183(17) 0.38323(13) -0.01540(17) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.392195 0.353330 0.021599 0.064 Uiso 1 1 calc R U . . .
H17B H 0.409342 0.391292 -0.048136 0.064 Uiso 1 1 calc R U . . .
H17C H 0.322912 0.370678 -0.047707 0.064 Uiso 1 1 calc R U . . .
C18 C 0.30553(12) 0.37586(9) 0.12461(12) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.343894 0.348516 0.119966 0.030 Uiso 1 1 calc R U . . .
C19 C 0.19474(12) 0.27461(10) 0.19270(13) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.153056 0.286556 0.153146 0.034 Uiso 1 1 calc R U . . .
C20 C 0.19204(14) 0.22166(10) 0.22558(15) 0.0331(5) Uani 1 1 d . . . . .
H20 H 0.148962 0.197350 0.208980 0.040 Uiso 1 1 calc R U . . .
C21 C 0.25297(13) 0.20472(10) 0.28290(15) 0.0305(4) Uani 1 1 d . . . . .
H21 H 0.251646 0.168160 0.305081 0.037 Uiso 1 1 calc R U . . .
C22 C 0.31658(11) 0.23989(9) 0.30923(12) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.37762(12) 0.21571(9) 0.37187(12) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.35685(13) 0.20056(10) 0.44154(13) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.304911 0.205884 0.447434 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41047(14) 0.17793(11) 0.50213(14) 0.0302(4) Uani 1 1 d . . . . .
C26 C 0.38777(17) 0.16441(13) 0.57929(16) 0.0408(6) Uani 1 1 d . . . . .
C27 C 0.3131(4) 0.1873(4) 0.5885(3) 0.065(2) Uani 0.589(7) 1 d . . P A 1
H27A H 0.315894 0.228784 0.590551 0.097 Uiso 0.589(7) 1 calc R U P A 1
H27B H 0.300436 0.172918 0.636523 0.097 Uiso 0.589(7) 1 calc R U P A 1
H27C H 0.272822 0.175648 0.544648 0.097 Uiso 0.589(7) 1 calc R U P A 1
C28 C 0.4498(4) 0.1841(5) 0.6459(3) 0.088(3) Uani 0.589(7) 1 d . . P A 1
H28A H 0.500029 0.168670 0.640077 0.132 Uiso 0.589(7) 1 calc R U P A 1
H28B H 0.437629 0.170724 0.694565 0.132 Uiso 0.589(7) 1 calc R U P A 1
H28C H 0.452161 0.225551 0.646099 0.132 Uiso 0.589(7) 1 calc R U P A 1
C29 C 0.3768(7) 0.0992(3) 0.5850(5) 0.097(3) Uani 0.589(7) 1 d . . P A 1
H29A H 0.335795 0.086544 0.542419 0.145 Uiso 0.589(7) 1 calc R U P A 1
H29B H 0.362440 0.090011 0.634344 0.145 Uiso 0.589(7) 1 calc R U P A 1
H29C H 0.425375 0.079958 0.581756 0.145 Uiso 0.589(7) 1 calc R U P A 1
C30 C 0.3104(7) 0.1256(7) 0.5605(7) 0.091(4) Uani 0.411(7) 1 d . U P A 2
H30A H 0.267634 0.147804 0.530851 0.136 Uiso 0.411(7) 1 calc R U P A 2
H30B H 0.296900 0.113061 0.609003 0.136 Uiso 0.411(7) 1 calc R U P A 2
H30C H 0.320017 0.092474 0.530322 0.136 Uiso 0.411(7) 1 calc R U P A 2
C31 C 0.3623(11) 0.2164(5) 0.6092(7) 0.087(4) Uani 0.411(7) 1 d . U P A 2
H31A H 0.407399 0.239788 0.630606 0.131 Uiso 0.411(7) 1 calc R U P A 2
H31B H 0.333642 0.207581 0.649938 0.131 Uiso 0.411(7) 1 calc R U P A 2
H31C H 0.328534 0.237005 0.567478 0.131 Uiso 0.411(7) 1 calc R U P A 2
C32 C 0.4458(4) 0.1295(3) 0.6324(4) 0.0401(19) Uani 0.411(7) 1 d . . P A 2
H32A H 0.455668 0.094449 0.606240 0.060 Uiso 0.411(7) 1 calc R U P A 2
H32B H 0.425609 0.120142 0.678754 0.060 Uiso 0.411(7) 1 calc R U P A 2
H32C H 0.494111 0.150864 0.647251 0.060 Uiso 0.411(7) 1 calc R U P A 2
C33 C 0.48562(14) 0.16839(10) 0.49042(13) 0.0293(4) Uani 1 1 d . . . . .
H33 H 0.522574 0.151947 0.530999 0.035 Uiso 1 1 calc R U . . .
C34 C 0.50842(12) 0.18212(9) 0.42134(12) 0.0246(4) Uani 1 1 d . . . . .
C35 C 0.59141(13) 0.17138(10) 0.41083(14) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.6391(3) 0.1398(3) 0.4749(3) 0.0488(14) Uani 0.599(4) 1 d . . P B 1
H36A H 0.646533 0.162798 0.521996 0.073 Uiso 0.599(4) 1 calc R U P B 1
H36B H 0.689501 0.131288 0.462226 0.073 Uiso 0.599(4) 1 calc R U P B 1
H36C H 0.612881 0.104396 0.483115 0.073 Uiso 0.599(4) 1 calc R U P B 1
C37 C 0.6254(2) 0.22775(19) 0.3940(3) 0.0363(9) Uani 0.599(4) 1 d . . P B 1
H37A H 0.590737 0.246094 0.350639 0.054 Uiso 0.599(4) 1 calc R U P B 1
H37B H 0.676132 0.221629 0.380713 0.054 Uiso 0.599(4) 1 calc R U P B 1
H37C H 0.631219 0.252051 0.439780 0.054 Uiso 0.599(4) 1 calc R U P B 1
C38 C 0.5856(3) 0.1328(2) 0.3359(3) 0.0367(9) Uani 0.599(4) 1 d . . P B 1
H38A H 0.560739 0.096744 0.343871 0.055 Uiso 0.599(4) 1 calc R U P B 1
H38B H 0.637767 0.125493 0.326612 0.055 Uiso 0.599(4) 1 calc R U P B 1
H38C H 0.554898 0.152356 0.291210 0.055 Uiso 0.599(4) 1 calc R U P B 1
C39 C 0.6143(4) 0.1102(3) 0.4292(6) 0.048(2) Uani 0.401(4) 1 d . . P B 2
H39A H 0.611856 0.102046 0.483008 0.073 Uiso 0.401(4) 1 calc R U P B 2
H39B H 0.667132 0.103922 0.421358 0.073 Uiso 0.401(4) 1 calc R U P B 2
H39C H 0.578545 0.085108 0.394945 0.073 Uiso 0.401(4) 1 calc R U P B 2
C40 C 0.6509(4) 0.2088(4) 0.4752(5) 0.054(2) Uani 0.401(4) 1 d . . P B 2
H40A H 0.641610 0.249282 0.464657 0.081 Uiso 0.401(4) 1 calc R U P B 2
H40B H 0.704522 0.199628 0.472252 0.081 Uiso 0.401(4) 1 calc R U P B 2
H40C H 0.642239 0.199956 0.526922 0.081 Uiso 0.401(4) 1 calc R U P B 2
C41 C 0.6091(3) 0.1874(3) 0.3355(3) 0.0348(14) Uani 0.401(4) 1 d . . P B 2
H41A H 0.575625 0.165994 0.294318 0.052 Uiso 0.401(4) 1 calc R U P B 2
H41B H 0.663417 0.178838 0.335209 0.052 Uiso 0.401(4) 1 calc R U P B 2
H41C H 0.599843 0.228072 0.326830 0.052 Uiso 0.401(4) 1 calc R U P B 2
C42 C 0.45315(12) 0.20655(9) 0.36245(12) 0.0228(3) Uani 1 1 d . . . . .
H42 H 0.467446 0.217027 0.315304 0.027 Uiso 1 1 calc R U . . .
C43 C 0.3995(8) 0.3893(9) 0.6541(10) 0.107(6) Uani 0.5 1 d D U P C -1
H43A H 0.386939 0.391382 0.597533 0.161 Uiso 0.5 1 calc R U P C -1
H43B H 0.375426 0.421278 0.675749 0.161 Uiso 0.5 1 calc R U P C -1
H43C H 0.379912 0.353681 0.671098 0.161 Uiso 0.5 1 calc R U P C -1
C44 C 0.4893(7) 0.3921(10) 0.6824(7) 0.145(6) Uani 0.5 1 d D U P C -1
H44A H 0.514372 0.358600 0.664100 0.174 Uiso 0.5 1 calc R U P C -1
H44B H 0.510582 0.426732 0.662943 0.174 Uiso 0.5 1 calc R U P C -1
C45 C 0.5029(9) 0.3927(10) 0.7712(6) 0.155(6) Uani 0.5 1 d D U P C -1
H45A H 0.490730 0.355486 0.791553 0.186 Uiso 0.5 1 calc R U P C -1
H45B H 0.471094 0.422272 0.789656 0.186 Uiso 0.5 1 calc R U P C -1
C46 C 0.5936(8) 0.4069(7) 0.7962(8) 0.111(4) Uani 0.5 1 d D U P C -1
H46A H 0.604088 0.448119 0.796898 0.133 Uiso 0.5 1 calc R U P C -1
H46B H 0.624860 0.387326 0.763435 0.133 Uiso 0.5 1 calc R U P C -1
C47 C 0.6060(12) 0.3804(9) 0.8817(9) 0.120(6) Uani 0.5 1 d D U P C -1
H47A H 0.627290 0.342048 0.881356 0.180 Uiso 0.5 1 calc R U P C -1
H47B H 0.556223 0.378817 0.898315 0.180 Uiso 0.5 1 calc R U P C -1
H47C H 0.642153 0.404170 0.917574 0.180 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2378(5) 2_655 ?
Pt1 P1 2.2378(5) . ?
P1 C2 1.833(2) . ?
P1 C1 1.839(2) . ?
P1 C3 1.853(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C22 1.417(3) . ?
C3 C4 1.417(3) . ?
C4 C19 1.397(3) . ?
C4 C5 1.495(3) . ?
C5 C18 1.388(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C12 1.400(3) . ?
C7 C8 1.531(3) . ?
C8 C11 1.506(4) . ?
C8 C9 1.532(4) . ?
C8 C10 1.540(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.402(3) . ?
C13 C14 1.532(3) . ?
C14 C17 1.530(4) . ?
C14 C15 1.538(3) . ?
C14 C16 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.494(3) . ?
C23 C42 1.391(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C33 1.399(3) . ?
C25 C26 1.529(3) . ?
C26 C31 1.442(11) . ?
C26 C27 1.462(6) . ?
C26 C32 1.491(6) . ?
C26 C28 1.511(8) . ?
C26 C29 1.557(8) . ?
C26 C30 1.620(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C42 1.400(3) . ?
C34 C35 1.532(3) . ?
C35 C36 1.470(5) . ?
C35 C41 1.476(6) . ?
C35 C37 1.512(5) . ?
C35 C39 1.517(7) . ?
C35 C38 1.593(5) . ?
C35 C40 1.643(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 C44 1.562(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.539(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.606(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.609(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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 Pt1 P1 172.26(3) 2_655 . ?
C2 P1 C1 96.43(11) . . ?
C2 P1 C3 106.61(9) . . ?
C1 P1 C3 104.36(10) . . ?
C2 P1 Pt1 112.61(8) . . ?
C1 P1 Pt1 119.30(8) . . ?
C3 P1 Pt1 115.30(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C3 C4 117.73(18) . . ?
C22 C3 P1 121.08(14) . . ?
C4 C3 P1 121.17(14) . . ?
C19 C4 C3 120.41(18) . . ?
C19 C4 C5 115.59(18) . . ?
C3 C4 C5 124.00(18) . . ?
C18 C5 C6 120.12(19) . . ?
C18 C5 C4 120.31(18) . . ?
C6 C5 C4 119.52(18) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C12 117.8(2) . . ?
C6 C7 C8 122.0(2) . . ?
C12 C7 C8 120.2(2) . . ?
C11 C8 C7 110.6(2) . . ?
C11 C8 C9 108.3(3) . . ?
C7 C8 C9 112.7(2) . . ?
C11 C8 C10 109.4(3) . . ?
C7 C8 C10 108.1(2) . . ?
C9 C8 C10 107.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C12 C13 C18 118.01(19) . . ?
C12 C13 C14 122.17(19) . . ?
C18 C13 C14 119.74(19) . . ?
C17 C14 C13 111.5(2) . . ?
C17 C14 C15 108.1(2) . . ?
C13 C14 C15 111.9(2) . . ?
C17 C14 C16 108.9(2) . . ?
C13 C14 C16 107.4(2) . . ?
C15 C14 C16 109.0(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C5 C18 C13 120.49(19) . . ?
C5 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C4 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C4 C19 H19 119.4 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C3 119.86(18) . . ?
C21 C22 C23 115.51(18) . . ?
C3 C22 C23 124.61(18) . . ?
C42 C23 C24 119.35(19) . . ?
C42 C23 C22 122.37(18) . . ?
C24 C23 C22 118.26(18) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C33 117.9(2) . . ?
C24 C25 C26 120.7(2) . . ?
C33 C25 C26 121.5(2) . . ?
C31 C26 C32 117.6(7) . . ?
C27 C26 C28 109.1(5) . . ?
C31 C26 C25 107.8(5) . . ?
C27 C26 C25 115.1(3) . . ?
C32 C26 C25 114.1(3) . . ?
C28 C26 C25 110.6(3) . . ?
C27 C26 C29 103.5(6) . . ?
C28 C26 C29 109.5(6) . . ?
C25 C26 C29 108.8(3) . . ?
C31 C26 C30 104.2(9) . . ?
C32 C26 C30 105.0(6) . . ?
C25 C26 C30 107.1(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C25 122.5(2) . . ?
C34 C33 H33 118.7 . . ?
C25 C33 H33 118.7 . . ?
C33 C34 C42 117.79(19) . . ?
C33 C34 C35 121.04(19) . . ?
C42 C34 C35 121.17(19) . . ?
C36 C35 C37 114.2(4) . . ?
C41 C35 C39 110.0(5) . . ?
C36 C35 C34 113.8(2) . . ?
C41 C35 C34 116.4(3) . . ?
C37 C35 C34 107.6(2) . . ?
C39 C35 C34 110.5(3) . . ?
C36 C35 C38 106.4(4) . . ?
C37 C35 C38 107.6(3) . . ?
C34 C35 C38 106.9(2) . . ?
C41 C35 C40 105.4(5) . . ?
C39 C35 C40 105.0(5) . . ?
C34 C35 C40 108.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 C34 121.04(19) . . ?
C23 C42 H42 119.5 . . ?
C34 C42 H42 119.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 105.6(13) . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 C46 103.2(11) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 C47 96.9(13) . . ?
C45 C46 H46A 112.4 . . ?
C47 C46 H46A 112.4 . . ?
C45 C46 H46B 112.4 . . ?
C47 C46 H46B 112.4 . . ?
H46A C46 H46B 109.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C2 P1 C3 C22 -144.01(17) . . . . ?
C1 P1 C3 C22 -42.65(18) . . . . ?
Pt1 P1 C3 C22 90.19(16) . . . . ?
C2 P1 C3 C4 37.64(19) . . . . ?
C1 P1 C3 C4 139.00(17) . . . . ?
Pt1 P1 C3 C4 -88.16(16) . . . . ?
C22 C3 C4 C19 3.7(3) . . . . ?
P1 C3 C4 C19 -177.88(16) . . . . ?
C22 C3 C4 C5 -175.90(18) . . . . ?
P1 C3 C4 C5 2.5(3) . . . . ?
C19 C4 C5 C18 -110.4(2) . . . . ?
C3 C4 C5 C18 69.2(3) . . . . ?
C19 C4 C5 C6 67.1(3) . . . . ?
C3 C4 C5 C6 -113.3(2) . . . . ?
C18 C5 C6 C7 -2.8(3) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C12 3.4(3) . . . . ?
C5 C6 C7 C8 -176.8(2) . . . . ?
C6 C7 C8 C11 130.0(3) . . . . ?
C12 C7 C8 C11 -50.2(3) . . . . ?
C6 C7 C8 C9 8.6(4) . . . . ?
C12 C7 C8 C9 -171.6(3) . . . . ?
C6 C7 C8 C10 -110.3(3) . . . . ?
C12 C7 C8 C10 69.5(3) . . . . ?
C6 C7 C12 C13 -1.1(3) . . . . ?
C8 C7 C12 C13 179.1(2) . . . . ?
C7 C12 C13 C18 -1.9(3) . . . . ?
C7 C12 C13 C14 -178.6(2) . . . . ?
C12 C13 C14 C17 -142.2(2) . . . . ?
C18 C13 C14 C17 41.1(3) . . . . ?
C12 C13 C14 C15 -21.0(4) . . . . ?
C18 C13 C14 C15 162.3(3) . . . . ?
C12 C13 C14 C16 98.6(3) . . . . ?
C18 C13 C14 C16 -78.1(3) . . . . ?
C6 C5 C18 C13 -0.3(3) . . . . ?
C4 C5 C18 C13 177.2(2) . . . . ?
C12 C13 C18 C5 2.6(3) . . . . ?
C14 C13 C18 C5 179.4(2) . . . . ?
C3 C4 C19 C20 -2.3(3) . . . . ?
C5 C4 C19 C20 177.4(2) . . . . ?
C4 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C3 0.6(4) . . . . ?
C20 C21 C22 C23 179.6(2) . . . . ?
C4 C3 C22 C21 -2.9(3) . . . . ?
P1 C3 C22 C21 178.68(17) . . . . ?
C4 C3 C22 C23 178.21(19) . . . . ?
P1 C3 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C42 118.2(2) . . . . ?
C3 C22 C23 C42 -62.9(3) . . . . ?
C21 C22 C23 C24 -60.1(3) . . . . ?
C3 C22 C23 C24 118.8(2) . . . . ?
C42 C23 C24 C25 1.7(4) . . . . ?
C22 C23 C24 C25 -180.0(2) . . . . ?
C23 C24 C25 C33 -2.7(4) . . . . ?
C23 C24 C25 C26 176.9(2) . . . . ?
C24 C25 C26 C31 -59.6(9) . . . . ?
C33 C25 C26 C31 119.9(8) . . . . ?
C24 C25 C26 C27 -11.8(6) . . . . ?
C33 C25 C26 C27 167.7(5) . . . . ?
C24 C25 C26 C32 167.8(5) . . . . ?
C33 C25 C26 C32 -12.7(5) . . . . ?
C24 C25 C26 C28 -136.1(5) . . . . ?
C33 C25 C26 C28 43.5(6) . . . . ?
C24 C25 C26 C29 103.7(6) . . . . ?
C33 C25 C26 C29 -76.8(6) . . . . ?
C24 C25 C26 C30 52.0(7) . . . . ?
C33 C25 C26 C30 -128.5(7) . . . . ?
C24 C25 C33 C34 1.7(4) . . . . ?
C26 C25 C33 C34 -177.8(2) . . . . ?
C25 C33 C34 C42 0.3(4) . . . . ?
C25 C33 C34 C35 179.6(2) . . . . ?
C33 C34 C35 C36 7.1(5) . . . . ?
C42 C34 C35 C36 -173.6(4) . . . . ?
C33 C34 C35 C41 179.9(4) . . . . ?
C42 C34 C35 C41 -0.8(5) . . . . ?
C33 C34 C35 C37 -120.4(3) . . . . ?
C42 C34 C35 C37 58.9(3) . . . . ?
C33 C34 C35 C39 53.4(5) . . . . ?
C42 C34 C35 C39 -127.2(5) . . . . ?
C33 C34 C35 C38 124.2(3) . . . . ?
C42 C34 C35 C38 -56.5(3) . . . . ?
C33 C34 C35 C40 -61.3(5) . . . . ?
C42 C34 C35 C40 118.0(5) . . . . ?
C24 C23 C42 C34 0.4(3) . . . . ?
C22 C23 C42 C34 -177.9(2) . . . . ?
C33 C34 C42 C23 -1.3(3) . . . . ?
C35 C34 C42 C23 179.3(2) . . . . ?
C43 C44 C45 C46 -170.1(13) . . . . ?
C44 C45 C46 C47 -157(2) . . . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.104


