# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_12q
_database_code_depnum_ccdc_archive 'CCDC 1972435'
loop_
_audit_author_name
_audit_author_address
'Yonghua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 O2 P2 Pt Si2'
_chemical_formula_sum            'C18 H36 O2 P2 Pt Si2'
_chemical_formula_weight         597.68
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6370(17)
_cell_length_b                   15.795(3)
_cell_length_c                   18.196(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                90
_cell_volume                     2457.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1984
_cell_measurement_theta_min      2.2905
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    5.947
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.130
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4187
_reflns_number_total             4372
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.489
_refine_diff_density_min         -2.868
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+372.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2375
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8679(13)
 0.1321(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 P2, C17, Si1, C8, Pt1, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(P2) \\sim Ueq, Uanis(Si2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.15883(6) 0.33107(3) 0.22020(3) 0.01010(9) Uani 1 1 d . U . . .
Si1 Si 0.3373(4) 0.4346(2) 0.1916(2) 0.0129(6) Uani 1 1 d . U . . .
Si2 Si 0.2332(4) 0.3795(2) 0.3420(2) 0.0102(4) Uani 1 1 d . U . . .
P1 P 0.0667(4) 0.2948(2) 0.0993(2) 0.0150(9) Uani 1 1 d . . . . .
P2 P 0.0025(4) 0.2230(2) 0.25196(19) 0.0111(3) Uani 1 1 d . U . . .
O1 O 0.3364(10) 0.3108(6) 0.3998(5) 0.015(2) Uani 1 1 d . . . . .
O2 O 0.0879(10) 0.3957(6) 0.3932(5) 0.0135(5) Uani 1 1 d . U . . .
C1 C 0.3948(14) 0.5071(9) 0.2752(8) 0.015(3) Uani 1 1 d . U . . .
C2 C 0.4830(15) 0.5805(8) 0.2728(8) 0.014(3) Uani 1 1 d . U . . .
H2 H 0.5094 0.5991 0.2276 0.017 Uiso 1 1 calc R . . . .
C3 C 0.5327(16) 0.6269(9) 0.3379(8) 0.018(3) Uani 1 1 d . U . . .
H3 H 0.5922 0.6757 0.3362 0.022 Uiso 1 1 calc R . . . .
C4 C 0.4916(15) 0.5989(8) 0.4046(7) 0.0107(5) Uani 1 1 d . U . . .
H4 H 0.5261 0.6289 0.4479 0.013 Uiso 1 1 calc R . . . .
C5 C 0.3992(15) 0.5265(8) 0.4085(7) 0.011(3) Uani 1 1 d . U . . .
H5 H 0.3688 0.5103 0.4535 0.014 Uiso 1 1 calc R . . . .
C6 C 0.3528(15) 0.4788(8) 0.3441(7) 0.010(3) Uani 1 1 d . U . . .
C7 C 0.2663(19) 0.5077(9) 0.1108(8) 0.022(4) Uani 1 1 d . . . . .
H7A H 0.2493 0.4755 0.0656 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.3437 0.5505 0.1069 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.1702 0.5341 0.1191 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.5279(14) 0.3875(8) 0.1714(7) 0.0080(7) Uani 1 1 d . U . . .
H8A H 0.5649 0.3470 0.2092 0.012 Uiso 1 1 calc GR . . . .
H8B H 0.6041 0.4317 0.1708 0.012 Uiso 1 1 calc GR . . . .
H8C H 0.5117 0.3599 0.1239 0.012 Uiso 1 1 calc GR . . . .
C9 C 0.4790(15) 0.2794(9) 0.3801(7) 0.0141(5) Uani 1 1 d . U . . .
H9A H 0.5486 0.3261 0.3736 0.017 Uiso 1 1 calc R . . . .
H9B H 0.4587 0.2486 0.3336 0.017 Uiso 1 1 calc R . . . .
C10 C 0.5532(19) 0.2223(10) 0.4400(9) 0.032(4) Uani 1 1 d . U . . .
H10A H 0.6417 0.1947 0.4241 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.4787 0.1805 0.4506 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.5868 0.2548 0.4839 0.047 Uiso 1 1 calc GR . . . .
C11 C -0.0382(16) 0.4489(9) 0.3628(10) 0.026(4) Uani 1 1 d . . . . .
H11A H -0.0839 0.4279 0.3145 0.031 Uiso 1 1 calc R . . . .
H11B H -0.0001 0.5059 0.3566 0.031 Uiso 1 1 calc R . . . .
C12 C -0.1615(15) 0.4500(10) 0.4154(9) 0.023(4) Uani 1 1 d . U . . .
H12A H -0.2520 0.4804 0.3927 0.035 Uiso 1 1 calc GR . . . .
H12B H -0.1193 0.4773 0.4610 0.035 Uiso 1 1 calc GR . . . .
H12C H -0.1904 0.3929 0.4255 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.1852(18) 0.2816(10) 0.0236(8) 0.024(4) Uani 1 1 d . . . . .
H13A H 0.2389 0.3335 0.0166 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.1184 0.2671 -0.0213 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.2603 0.2372 0.0362 0.036 Uiso 1 1 calc GR . . . .
C14 C -0.0860(17) 0.3669(10) 0.0568(9) 0.025(4) Uani 1 1 d . . . . .
H14A H -0.1641 0.3732 0.0891 0.038 Uiso 1 1 calc GR . . . .
H14B H -0.1332 0.3443 0.0100 0.038 Uiso 1 1 calc GR . . . .
H14C H -0.0407 0.4211 0.0491 0.038 Uiso 1 1 calc GR . . . .
C15 C -0.0349(17) 0.1935(9) 0.1000(8) 0.0191(5) Uani 1 1 d . U . . .
H15A H -0.1075 0.1875 0.0545 0.023 Uiso 1 1 calc R . . . .
H15B H 0.0405 0.1477 0.1021 0.023 Uiso 1 1 calc R . . . .
C16 C -0.1247(15) 0.1874(10) 0.1671(8) 0.022(4) Uani 1 1 d . . . . .
H16A H -0.1571 0.1293 0.1733 0.027 Uiso 1 1 calc R . . . .
H16B H -0.2177 0.2224 0.1587 0.027 Uiso 1 1 calc R . . . .
C17 C -0.1388(15) 0.2333(8) 0.3158(7) 0.0118(6) Uani 1 1 d . U . . .
H17A H -0.0851 0.2417 0.3652 0.018 Uiso 1 1 calc GR . . . .
H17B H -0.2008 0.1828 0.3144 0.018 Uiso 1 1 calc GR . . . .
H17C H -0.2055 0.2810 0.3018 0.018 Uiso 1 1 calc GR . . . .
C18 C 0.1083(17) 0.1308(10) 0.2869(9) 0.025(4) Uani 1 1 d . . . . .
H18A H 0.1734 0.1119 0.2516 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.0358 0.0868 0.2949 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.1722 0.1441 0.3330 0.038 Uiso 1 1 calc GR . . . .


_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 Si1 2.356(4) . ?
Pt1 Si2 2.346(4) . ?
Pt1 P1 2.303(4) . ?
Pt1 P2 2.300(3) . ?
Si1 C1 1.914(15) . ?
Si1 C7 1.900(14) . ?
Si1 C8 1.890(13) . ?
Si2 O1 1.677(9) . ?
Si2 O2 1.686(10) . ?
Si2 C6 1.875(13) . ?
P1 C13 1.841(16) . ?
P1 C14 1.829(15) . ?
P1 C15 1.825(15) . ?
P2 C16 1.851(14) . ?
P2 C17 1.807(14) . ?
P2 C18 1.789(15) . ?
O1 C9 1.420(16) . ?
O2 C11 1.424(17) . ?
C1 C2 1.391(19) . ?
C1 C6 1.424(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.49(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.53(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.54(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Pt1 Si1 83.26(13) . . ?
P1 Pt1 Si1 96.31(13) . . ?
P1 Pt1 Si2 174.00(13) . . ?
P2 Pt1 Si1 175.18(12) . . ?
P2 Pt1 Si2 95.53(12) . . ?
P2 Pt1 P1 85.39(13) . . ?
C1 Si1 Pt1 110.1(5) . . ?
C7 Si1 Pt1 116.3(5) . . ?
C7 Si1 C1 105.7(6) . . ?
C8 Si1 Pt1 112.6(4) . . ?
C8 Si1 C1 104.8(5) . . ?
C8 Si1 C7 106.5(7) . . ?
O1 Si2 Pt1 115.6(4) . . ?
O1 Si2 O2 97.0(5) . . ?
O1 Si2 C6 106.6(5) . . ?
O2 Si2 Pt1 116.5(3) . . ?
O2 Si2 C6 108.2(5) . . ?
C6 Si2 Pt1 111.6(4) . . ?
C13 P1 Pt1 126.1(5) . . ?
C14 P1 Pt1 112.3(5) . . ?
C14 P1 C13 101.4(7) . . ?
C15 P1 Pt1 108.2(5) . . ?
C15 P1 C13 103.0(7) . . ?
C15 P1 C14 103.3(7) . . ?
C16 P2 Pt1 108.5(5) . . ?
C17 P2 Pt1 124.7(4) . . ?
C17 P2 C16 100.9(6) . . ?
C18 P2 Pt1 113.9(5) . . ?
C18 P2 C16 105.1(7) . . ?
C18 P2 C17 101.6(7) . . ?
C9 O1 Si2 118.0(8) . . ?
C11 O2 Si2 117.6(9) . . ?
C2 C1 Si1 123.7(11) . . ?
C2 C1 C6 120.0(13) . . ?
C6 C1 Si1 116.2(10) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(13) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(12) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(12) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 Si2 117.0(9) . . ?
C5 C6 Si2 123.9(10) . . ?
C5 C6 C1 119.2(12) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 H9A 109.9 . . ?
O1 C9 H9B 109.9 . . ?
O1 C9 C10 109.0(12) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.9 . . ?
O2 C11 H11B 109.9 . . ?
O2 C11 C12 109.0(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 P1 110.9(10) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
P2 C16 H16A 109.7 . . ?
P2 C16 H16B 109.7 . . ?
C15 C16 P2 109.6(9) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8679(13)
2 0.1321(13)

####################################################################### 
# 
# 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_mono
_database_code_depnum_ccdc_archive 'CCDC 1972446'
loop_
_audit_author_name
_audit_author_address
'Yonghua Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C64 H108 Ni2 P4 Si4'
_chemical_formula_sum            'C64 H108 Ni2  P4 Si4'
_chemical_formula_weight         1231.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.740(2)
_cell_length_b                   15.220(3)
_cell_length_c                   21.430(4)
_cell_angle_alpha                70.53(3)
_cell_angle_beta                 80.01(3)
_cell_angle_gamma                76.47(3)
_cell_volume                     3490.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2121
_cell_measurement_theta_min      2.1213
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.1874
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23601
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.013
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5935
_reflns_number_total             12173
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), Si3(H3), Si4(H4), C15(H15), C21(H21), C27(H27), C33(H33),
 C41(H41), C47(H47), C53(H53), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.62424(6) 0.87650(5) 0.31731(3) 0.01801(19) Uani 1 1 d . . . . .
Ni2 Ni 0.73792(6) 0.61949(5) 0.18406(3) 0.01666(18) Uani 1 1 d . . . . .
P1 P 0.71754(14) 0.95011(11) 0.35540(7) 0.0226(4) Uani 1 1 d . . . . .
P2 P 0.45919(14) 0.95106(11) 0.35088(7) 0.0229(4) Uani 1 1 d . . . . .
P3 P 0.89788(13) 0.54743(10) 0.14307(7) 0.0197(4) Uani 1 1 d . . . . .
P4 P 0.63665(13) 0.54713(10) 0.15027(7) 0.0201(4) Uani 1 1 d . . . . .
Si1 Si 0.55743(13) 0.75530(11) 0.30595(7) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.4729 0.7615 0.3206 0.022 Uiso 1 1 calc R . . . .
Si2 Si 0.81847(13) 0.66615(10) 0.25411(7) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.9042 0.6451 0.2495 0.021 Uiso 1 1 calc R . . . .
Si3 Si 0.59245(13) 0.74025(11) 0.19834(7) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.5193 0.7343 0.1853 0.022 Uiso 1 1 calc R . . . .
Si4 Si 0.77422(13) 0.82814(11) 0.24616(7) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.8456 0.8484 0.2496 0.021 Uiso 1 1 calc R . . . .
C1 C 0.6411(5) 0.6420(4) 0.3641(2) 0.0178(12) Uani 1 1 d . . . . .
C2 C 0.7574(5) 0.6071(4) 0.3417(2) 0.0170(12) Uani 1 1 d . . . . .
C3 C 0.8225(5) 0.5289(4) 0.3873(3) 0.0226(14) Uani 1 1 d . . . . .
H3A H 0.9000 0.5053 0.3738 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7748(5) 0.4861(4) 0.4513(3) 0.0275(14) Uani 1 1 d . . . . .
H4A H 0.8201 0.4355 0.4802 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6586(6) 0.5199(4) 0.4715(3) 0.0316(15) Uani 1 1 d . . . . .
H5 H 0.6245 0.4909 0.5137 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5930(5) 0.5977(4) 0.4278(3) 0.0239(14) Uani 1 1 d . . . . .
H6 H 0.5155 0.6204 0.4418 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6418(5) 0.8534(4) 0.1397(3) 0.0189(13) Uani 1 1 d . . . . .
C8 C 0.7267(5) 0.8891(4) 0.1591(3) 0.0171(12) Uani 1 1 d . . . . .
C9 C 0.7716(5) 0.9666(4) 0.1135(3) 0.0232(14) Uani 1 1 d . . . . .
H9 H 0.8283 0.9898 0.1256 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7336(5) 1.0090(4) 0.0514(3) 0.0255(14) Uani 1 1 d . . . . .
H10 H 0.7652 1.0599 0.0218 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6482(5) 0.9761(4) 0.0326(3) 0.0269(14) Uani 1 1 d . . . . .
H11 H 0.6214 1.0058 -0.0092 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6037(5) 0.8998(4) 0.0757(3) 0.0241(14) Uani 1 1 d . . . . .
H12 H 0.5470 0.8780 0.0625 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4858(5) 1.0241(4) 0.4000(3) 0.0285(15) Uani 1 1 d . . . . .
H13A H 0.4310 1.0844 0.3897 0.034 Uiso 1 1 calc R . . . .
H13B H 0.4708 0.9915 0.4471 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6113(5) 1.0426(4) 0.3852(3) 0.0298(15) Uani 1 1 d . . . . .
H14A H 0.6361 1.0453 0.4253 0.036 Uiso 1 1 calc R . . . .
H14B H 0.6125 1.1038 0.3517 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8362(5) 1.0130(4) 0.3074(3) 0.0229(13) Uani 1 1 d . . . . .
H15 H 0.9014 0.9646 0.2974 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7983(5) 1.0822(4) 0.2391(3) 0.0306(15) Uani 1 1 d . . . . .
H16A H 0.7674 1.0483 0.2167 0.037 Uiso 1 1 calc R . . . .
H16B H 0.7359 1.1332 0.2466 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8989(5) 1.1235(4) 0.1954(3) 0.0317(15) Uani 1 1 d . . . . .
H17A H 0.8713 1.1677 0.1541 0.038 Uiso 1 1 calc R . . . .
H17B H 0.9587 1.0732 0.1847 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9526(5) 1.1752(4) 0.2302(3) 0.0290(15) Uani 1 1 d . . . . .
H18A H 1.0213 1.1972 0.2026 0.035 Uiso 1 1 calc R . . . .
H18B H 0.8957 1.2302 0.2360 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9882(5) 1.1094(4) 0.2981(3) 0.0337(16) Uani 1 1 d . . . . .
H19A H 1.0528 1.0591 0.2917 0.040 Uiso 1 1 calc R . . . .
H19B H 1.0158 1.1451 0.3205 0.040 Uiso 1 1 calc R . . . .
C20 C 0.8863(5) 1.0657(4) 0.3417(3) 0.0294(15) Uani 1 1 d . . . . .
H20A H 0.9136 1.0222 0.3833 0.035 Uiso 1 1 calc R . . . .
H20B H 0.8249 1.1155 0.3520 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7845(5) 0.8649(4) 0.4299(3) 0.0310(15) Uani 1 1 d . . . . .
H21 H 0.8284 0.8981 0.4467 0.037 Uiso 1 1 calc R . . . .
C22 C 0.6927(6) 0.8261(4) 0.4849(3) 0.0393(17) Uani 1 1 d . . . . .
H22A H 0.6451 0.7963 0.4682 0.047 Uiso 1 1 calc R . . . .
H22B H 0.6411 0.8781 0.4982 0.047 Uiso 1 1 calc R . . . .
C23 C 0.7493(6) 0.7530(5) 0.5461(3) 0.0466(19) Uani 1 1 d . . . . .
H23A H 0.7923 0.7835 0.5650 0.056 Uiso 1 1 calc R . . . .
H23B H 0.6883 0.7283 0.5797 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8324(6) 0.6723(5) 0.5260(3) 0.0444(19) Uani 1 1 d . . . . .
H24A H 0.7884 0.6388 0.5102 0.053 Uiso 1 1 calc R . . . .
H24B H 0.8697 0.6278 0.5644 0.053 Uiso 1 1 calc R . . . .
C25 C 0.9261(6) 0.7100(5) 0.4716(3) 0.0440(19) Uani 1 1 d . . . . .
H25A H 0.9770 0.6578 0.4584 0.053 Uiso 1 1 calc R . . . .
H25B H 0.9740 0.7390 0.4888 0.053 Uiso 1 1 calc R . . . .
C26 C 0.8714(6) 0.7829(4) 0.4112(3) 0.0374(17) Uani 1 1 d . . . . .
H26A H 0.8305 0.7522 0.3913 0.045 Uiso 1 1 calc R . . . .
H26B H 0.9333 0.8080 0.3785 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3929(5) 1.0381(4) 0.2769(3) 0.0311(15) Uani 1 1 d . . . . .
H27 H 0.3272 1.0816 0.2922 0.037 Uiso 1 1 calc R . . . .
C28 C 0.4807(6) 1.0962(4) 0.2314(3) 0.0395(17) Uani 1 1 d . . . . .
H28A H 0.5503 1.0533 0.2199 0.047 Uiso 1 1 calc R . . . .
H28B H 0.5046 1.1318 0.2553 0.047 Uiso 1 1 calc R . . . .
C29 C 0.4332(7) 1.1650(5) 0.1676(3) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.4952 1.1962 0.1393 0.065 Uiso 1 1 calc R . . . .
H29B H 0.3699 1.2133 0.1782 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3867(6) 1.1117(5) 0.1301(3) 0.0424(18) Uani 1 1 d . . . . .
H30A H 0.3519 1.1569 0.0911 0.051 Uiso 1 1 calc R . . . .
H30B H 0.4517 1.0683 0.1152 0.051 Uiso 1 1 calc R . . . .
C31 C 0.2957(6) 1.0568(5) 0.1745(3) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.2715 1.0208 0.1509 0.067 Uiso 1 1 calc R . . . .
H31B H 0.2268 1.1009 0.1852 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3443(6) 0.9884(5) 0.2393(3) 0.0395(17) Uani 1 1 d . . . . .
H32A H 0.2818 0.9579 0.2678 0.047 Uiso 1 1 calc R . . . .
H32B H 0.4063 0.9393 0.2288 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3369(5) 0.8950(4) 0.4007(3) 0.0257(14) Uani 1 1 d . . . . .
H33 H 0.3100 0.8662 0.3727 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3762(5) 0.8141(4) 0.4621(3) 0.0280(14) Uani 1 1 d . . . . .
H34A H 0.4454 0.7721 0.4492 0.034 Uiso 1 1 calc R . . . .
H34B H 0.3972 0.8397 0.4934 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2788(5) 0.7581(4) 0.4952(3) 0.0300(15) Uani 1 1 d . . . . .
H35A H 0.2593 0.7307 0.4645 0.036 Uiso 1 1 calc R . . . .
H35B H 0.3055 0.7068 0.5340 0.036 Uiso 1 1 calc R . . . .
C36 C 0.1709(5) 0.8228(5) 0.5161(3) 0.0360(17) Uani 1 1 d . . . . .
H36A H 0.1890 0.8460 0.5495 0.043 Uiso 1 1 calc R . . . .
H36B H 0.1080 0.7872 0.5356 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1298(5) 0.9065(4) 0.4568(3) 0.0373(17) Uani 1 1 d . . . . .
H37A H 0.0631 0.9484 0.4718 0.045 Uiso 1 1 calc R . . . .
H37B H 0.1041 0.8835 0.4254 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2279(5) 0.9620(4) 0.4217(3) 0.0330(16) Uani 1 1 d . . . . .
H38A H 0.2487 0.9904 0.4515 0.040 Uiso 1 1 calc R . . . .
H38B H 0.2007 1.0126 0.3828 0.040 Uiso 1 1 calc R . . . .
C39 C 0.8647(5) 0.4578(4) 0.1116(3) 0.0260(14) Uani 1 1 d . . . . .
H39A H 0.9145 0.4571 0.0705 0.031 Uiso 1 1 calc R . . . .
H39B H 0.8831 0.3955 0.1438 0.031 Uiso 1 1 calc R . . . .
C40 C 0.7353(5) 0.4773(4) 0.0987(3) 0.0233(14) Uani 1 1 d . . . . .
H40A H 0.7103 0.4173 0.1082 0.028 Uiso 1 1 calc R . . . .
H40B H 0.7282 0.5117 0.0520 0.028 Uiso 1 1 calc R . . . .
C41 C 0.5767(5) 0.4578(4) 0.2229(3) 0.0287(15) Uani 1 1 d . . . . .
H41 H 0.5435 0.4173 0.2065 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6734(5) 0.3954(4) 0.2660(3) 0.0343(16) Uani 1 1 d . . . . .
H42A H 0.7116 0.4351 0.2796 0.041 Uiso 1 1 calc R . . . .
H42B H 0.7322 0.3616 0.2400 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6239(6) 0.3231(4) 0.3285(3) 0.0457(19) Uani 1 1 d . . . . .
H43A H 0.5906 0.2803 0.3151 0.055 Uiso 1 1 calc R . . . .
H43B H 0.6873 0.2856 0.3553 0.055 Uiso 1 1 calc R . . . .
C44 C 0.5291(6) 0.3740(5) 0.3697(3) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.4970 0.3278 0.4080 0.058 Uiso 1 1 calc R . . . .
H44B H 0.5632 0.4137 0.3857 0.058 Uiso 1 1 calc R . . . .
C45 C 0.4324(5) 0.4342(5) 0.3272(3) 0.051(2) Uani 1 1 d . . . . .
H45A H 0.3736 0.4681 0.3531 0.061 Uiso 1 1 calc R . . . .
H45B H 0.3946 0.3933 0.3146 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4782(5) 0.5058(4) 0.2643(3) 0.0380(17) Uani 1 1 d . . . . .
H46A H 0.4138 0.5400 0.2375 0.046 Uiso 1 1 calc R . . . .
H46B H 0.5075 0.5515 0.2768 0.046 Uiso 1 1 calc R . . . .
C47 C 0.5089(5) 0.6057(4) 0.1014(3) 0.0208(13) Uani 1 1 d . . . . .
H47 H 0.4478 0.6334 0.1306 0.025 Uiso 1 1 calc R . . . .
C48 C 0.4537(5) 0.5417(4) 0.0803(3) 0.0262(14) Uani 1 1 d . . . . .
H48A H 0.4313 0.4914 0.1191 0.031 Uiso 1 1 calc R . . . .
H48B H 0.5104 0.5128 0.0508 0.031 Uiso 1 1 calc R . . . .
C49 C 0.3451(5) 0.5980(4) 0.0448(3) 0.0346(16) Uani 1 1 d . . . . .
H49A H 0.2851 0.6206 0.0761 0.042 Uiso 1 1 calc R . . . .
H49B H 0.3136 0.5565 0.0292 0.042 Uiso 1 1 calc R . . . .
C50 C 0.3727(5) 0.6832(5) -0.0146(3) 0.0374(17) Uani 1 1 d . . . . .
H50A H 0.4259 0.6610 -0.0485 0.045 Uiso 1 1 calc R . . . .
H50B H 0.3007 0.7196 -0.0338 0.045 Uiso 1 1 calc R . . . .
C51 C 0.4294(5) 0.7460(4) 0.0087(3) 0.0297(15) Uani 1 1 d . . . . .
H51A H 0.4501 0.7983 -0.0291 0.036 Uiso 1 1 calc R . . . .
H51B H 0.3736 0.7723 0.0399 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5397(5) 0.6885(4) 0.0421(3) 0.0237(14) Uani 1 1 d . . . . .
H52A H 0.5970 0.6646 0.0103 0.028 Uiso 1 1 calc R . . . .
H52B H 0.5746 0.7290 0.0569 0.028 Uiso 1 1 calc R . . . .
C53 C 1.0266(4) 0.4855(4) 0.1882(3) 0.0241(14) Uani 1 1 d . . . . .
H53 H 1.0561 0.5336 0.1985 0.029 Uiso 1 1 calc R . . . .
C54 C 0.9907(5) 0.4145(4) 0.2556(3) 0.0234(14) Uani 1 1 d . . . . .
H54A H 0.9267 0.4473 0.2796 0.028 Uiso 1 1 calc R . . . .
H54B H 0.9622 0.3649 0.2473 0.028 Uiso 1 1 calc R . . . .
C55 C 1.0909(5) 0.3700(4) 0.2981(3) 0.0271(14) Uani 1 1 d . . . . .
H55A H 1.0651 0.3235 0.3385 0.033 Uiso 1 1 calc R . . . .
H55B H 1.1139 0.4184 0.3107 0.033 Uiso 1 1 calc R . . . .
C56 C 1.1960(5) 0.3220(4) 0.2612(3) 0.0350(16) Uani 1 1 d . . . . .
H56A H 1.2612 0.2977 0.2884 0.042 Uiso 1 1 calc R . . . .
H56B H 1.1757 0.2688 0.2532 0.042 Uiso 1 1 calc R . . . .
C57 C 1.2332(5) 0.3912(4) 0.1955(3) 0.0351(16) Uani 1 1 d . . . . .
H57A H 1.2988 0.3586 0.1722 0.042 Uiso 1 1 calc R . . . .
H57B H 1.2594 0.4418 0.2038 0.042 Uiso 1 1 calc R . . . .
C58 C 1.1304(5) 0.4341(4) 0.1514(3) 0.0315(15) Uani 1 1 d . . . . .
H58A H 1.1559 0.4784 0.1098 0.038 Uiso 1 1 calc R . . . .
H58B H 1.1060 0.3840 0.1413 0.038 Uiso 1 1 calc R . . . .
C59 C 0.9578(5) 0.6343(4) 0.0680(3) 0.0239(14) Uani 1 1 d . . . . .
H59 H 1.0307 0.6015 0.0490 0.029 Uiso 1 1 calc R . . . .
C60 C 0.8720(5) 0.6774(4) 0.0149(3) 0.0372(17) Uani 1 1 d . . . . .
H60A H 0.8585 0.6275 -0.0001 0.045 Uiso 1 1 calc R . . . .
H60B H 0.7972 0.7054 0.0342 0.045 Uiso 1 1 calc R . . . .
C61 C 0.9179(6) 0.7520(5) -0.0438(3) 0.0444(19) Uani 1 1 d . . . . .
H61A H 0.9897 0.7229 -0.0651 0.053 Uiso 1 1 calc R . . . .
H61B H 0.8604 0.7782 -0.0758 0.053 Uiso 1 1 calc R . . . .
C62 C 0.9429(6) 0.8307(4) -0.0239(3) 0.045(2) Uani 1 1 d . . . . .
H62A H 0.8705 0.8635 -0.0057 0.054 Uiso 1 1 calc R . . . .
H62B H 0.9752 0.8761 -0.0626 0.054 Uiso 1 1 calc R . . . .
C63 C 1.0306(6) 0.7896(5) 0.0280(3) 0.0466(19) Uani 1 1 d . . . . .
H63A H 1.1054 0.7625 0.0081 0.056 Uiso 1 1 calc R . . . .
H63B H 1.0434 0.8402 0.0425 0.056 Uiso 1 1 calc R . . . .
C64 C 0.9871(6) 0.7139(4) 0.0877(3) 0.0353(16) Uani 1 1 d . . . . .
H64A H 0.9173 0.7427 0.1106 0.042 Uiso 1 1 calc R . . . .
H64B H 1.0471 0.6870 0.1184 0.042 Uiso 1 1 calc R . . . .


_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 2.1483(18) . ?
Ni1 P2 2.1427(18) . ?
Ni1 Si1 2.2627(17) . ?
Ni1 Si4 2.2754(18) . ?
Ni2 P3 2.1465(18) . ?
Ni2 P4 2.1433(17) . ?
Ni2 Si2 2.2735(17) . ?
Ni2 Si3 2.2612(18) . ?
P1 C14 1.856(6) . ?
P1 C15 1.840(6) . ?
P1 C21 1.852(6) . ?
P2 C13 1.870(6) . ?
P2 C27 1.849(6) . ?
P2 C33 1.834(6) . ?
P3 C39 1.850(6) . ?
P3 C53 1.827(5) . ?
P3 C59 1.859(6) . ?
P4 C40 1.860(5) . ?
P4 C41 1.850(6) . ?
P4 C47 1.854(5) . ?
Si1 H1 0.9800 . ?
Si1 Si3 2.349(2) . ?
Si1 C1 1.921(5) . ?
Si2 H2 0.9800 . ?
Si2 Si4 2.351(2) . ?
Si2 C2 1.886(5) . ?
Si3 H3 0.9800 . ?
Si3 C7 1.911(6) . ?
Si4 H4 0.9800 . ?
Si4 C8 1.902(5) . ?
C1 C2 1.408(7) . ?
C1 C6 1.391(7) . ?
C2 C3 1.419(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.418(7) . ?
C7 C12 1.414(7) . ?
C8 C9 1.404(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.559(7) . ?
C15 C20 1.515(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.537(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.529(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.514(8) . ?
C21 C26 1.533(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.544(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.517(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.516(8) . ?
C27 C32 1.522(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.549(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.510(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.541(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9800 . ?
C33 C34 1.524(8) . ?
C33 C38 1.540(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.512(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.522(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.529(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.533(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41 0.9800 . ?
C41 C42 1.523(8) . ?
C41 C46 1.529(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.547(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.527(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.508(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.529(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47 0.9800 . ?
C47 C48 1.505(7) . ?
C47 C52 1.525(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.527(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.535(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.529(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.526(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53 0.9800 . ?
C53 C54 1.546(8) . ?
C53 C58 1.533(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.503(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.519(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.515(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.547(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59 0.9800 . ?
C59 C60 1.526(8) . ?
C59 C64 1.533(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.503(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.500(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.523(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.514(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

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 Si1 159.49(7) . . ?
P1 Ni1 Si4 97.97(7) . . ?
P2 Ni1 P1 90.52(7) . . ?
P2 Ni1 Si1 97.96(7) . . ?
P2 Ni1 Si4 159.40(6) . . ?
Si1 Ni1 Si4 80.46(6) . . ?
P3 Ni2 Si2 97.82(6) . . ?
P3 Ni2 Si3 159.16(7) . . ?
P4 Ni2 P3 90.44(7) . . ?
P4 Ni2 Si2 160.22(6) . . ?
P4 Ni2 Si3 98.20(6) . . ?
Si3 Ni2 Si2 80.26(6) . . ?
C14 P1 Ni1 109.5(2) . . ?
C15 P1 Ni1 124.68(18) . . ?
C15 P1 C14 103.0(3) . . ?
C15 P1 C21 104.2(3) . . ?
C21 P1 Ni1 108.20(19) . . ?
C21 P1 C14 105.8(3) . . ?
C13 P2 Ni1 109.59(19) . . ?
C27 P2 Ni1 107.90(19) . . ?
C27 P2 C13 105.0(3) . . ?
C33 P2 Ni1 124.92(19) . . ?
C33 P2 C13 103.8(3) . . ?
C33 P2 C27 104.0(3) . . ?
C39 P3 Ni2 109.77(19) . . ?
C39 P3 C59 104.8(3) . . ?
C53 P3 Ni2 124.59(18) . . ?
C53 P3 C39 104.1(2) . . ?
C53 P3 C59 103.6(3) . . ?
C59 P3 Ni2 108.31(19) . . ?
C40 P4 Ni2 109.61(18) . . ?
C41 P4 Ni2 109.0(2) . . ?
C41 P4 C40 105.0(3) . . ?
C41 P4 C47 103.4(3) . . ?
C47 P4 Ni2 124.87(18) . . ?
C47 P4 C40 103.3(2) . . ?
Ni1 Si1 H1 109.4 . . ?
Ni1 Si1 Si3 115.15(8) . . ?
Si3 Si1 H1 109.4 . . ?
C1 Si1 Ni1 105.52(17) . . ?
C1 Si1 H1 109.4 . . ?
C1 Si1 Si3 107.64(17) . . ?
Ni2 Si2 H2 109.2 . . ?
Ni2 Si2 Si4 117.80(8) . . ?
Si4 Si2 H2 109.2 . . ?
C2 Si2 Ni2 107.68(17) . . ?
C2 Si2 H2 109.2 . . ?
C2 Si2 Si4 103.30(17) . . ?
Ni2 Si3 Si1 115.56(8) . . ?
Ni2 Si3 H3 109.4 . . ?
Si1 Si3 H3 109.4 . . ?
C7 Si3 Ni2 105.58(17) . . ?
C7 Si3 Si1 107.23(17) . . ?
C7 Si3 H3 109.4 . . ?
Ni1 Si4 Si2 117.74(8) . . ?
Ni1 Si4 H4 109.5 . . ?
Si2 Si4 H4 109.5 . . ?
C8 Si4 Ni1 106.40(17) . . ?
C8 Si4 Si2 103.69(17) . . ?
C8 Si4 H4 109.5 . . ?
C2 C1 Si1 117.6(4) . . ?
C6 C1 Si1 122.4(4) . . ?
C6 C1 C2 119.9(5) . . ?
C1 C2 Si2 119.0(4) . . ?
C1 C2 C3 117.3(5) . . ?
C3 C2 Si2 123.7(4) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3A 118.8 . . ?
C3 C4 H4A 120.5 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.6(5) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 Si3 118.6(4) . . ?
C12 C7 Si3 123.1(4) . . ?
C12 C7 C8 118.1(5) . . ?
C7 C8 Si4 117.8(4) . . ?
C9 C8 Si4 123.4(4) . . ?
C9 C8 C7 118.8(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
P2 C13 H13A 109.2 . . ?
P2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 P2 112.2(4) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
C13 C14 P1 112.9(4) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
P1 C15 H15 106.4 . . ?
C16 C15 P1 111.2(4) . . ?
C16 C15 H15 106.4 . . ?
C20 C15 P1 116.9(4) . . ?
C20 C15 H15 106.4 . . ?
C20 C15 C16 109.1(4) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.7(5) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.9(5) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.0(5) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C15 C20 C19 111.3(5) . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
P1 C21 H21 108.2 . . ?
C22 C21 P1 112.2(4) . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C26 109.9(5) . . ?
C26 C21 P1 110.2(4) . . ?
C26 C21 H21 108.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 111.8(6) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 110.1(5) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.4(6) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.4(5) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C25 C26 C21 111.7(5) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
P2 C27 H27 108.0 . . ?
C28 C27 P2 111.5(4) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C32 110.5(5) . . ?
C32 C27 P2 110.6(4) . . ?
C32 C27 H27 108.0 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.7(6) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.5(5) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.8(6) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.4(5) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C27 C32 C31 112.8(6) . . ?
C27 C32 H32A 109.0 . . ?
C27 C32 H32B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
P2 C33 H33 106.2 . . ?
C34 C33 P2 112.3(4) . . ?
C34 C33 H33 106.2 . . ?
C34 C33 C38 109.1(5) . . ?
C38 C33 P2 116.2(4) . . ?
C38 C33 H33 106.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.9(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.9(5) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.0(5) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 C38 111.6(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 C33 109.9(5) . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
P3 C39 H39A 109.1 . . ?
P3 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 P3 112.5(4) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
P4 C40 H40A 109.1 . . ?
P4 C40 H40B 109.1 . . ?
C39 C40 P4 112.4(4) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
P4 C41 H41 108.3 . . ?
C42 C41 P4 110.9(4) . . ?
C42 C41 H41 108.3 . . ?
C42 C41 C46 110.2(5) . . ?
C46 C41 P4 110.8(4) . . ?
C46 C41 H41 108.3 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 C43 111.6(5) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.7(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 C43 109.3(6) . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C44 C45 C46 112.4(5) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C41 C46 C45 112.0(5) . . ?
C41 C46 H46A 109.2 . . ?
C41 C46 H46B 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
P4 C47 H47 106.2 . . ?
C48 C47 P4 116.0(4) . . ?
C48 C47 H47 106.2 . . ?
C48 C47 C52 111.0(4) . . ?
C52 C47 P4 110.5(4) . . ?
C52 C47 H47 106.2 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C47 C48 C49 110.4(5) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C48 C49 C50 112.4(5) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 109.6(5) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C50 110.4(5) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C47 C52 C51 110.2(4) . . ?
C47 C52 H52A 109.6 . . ?
C47 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
P3 C53 H53 106.7 . . ?
C54 C53 P3 110.6(4) . . ?
C54 C53 H53 106.7 . . ?
C58 C53 P3 116.8(4) . . ?
C58 C53 H53 106.7 . . ?
C58 C53 C54 108.8(4) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 C53 112.7(4) . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C54 C55 C56 111.0(5) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.8(5) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 111.2(5) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C53 C58 C57 109.5(5) . . ?
C53 C58 H58A 109.8 . . ?
C53 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
P3 C59 H59 108.5 . . ?
C60 C59 P3 112.2(4) . . ?
C60 C59 H59 108.5 . . ?
C60 C59 C64 109.4(5) . . ?
C64 C59 P3 109.7(4) . . ?
C64 C59 H59 108.5 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 C59 111.9(5) . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 C60 112.1(6) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C61 C62 C63 109.4(5) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 C62 111.7(6) . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C59 C64 H64A 109.2 . . ?
C59 C64 H64B 109.2 . . ?
C63 C64 C59 112.1(5) . . ?
C63 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.176 -0.252 0.250 215.8 51.9 ?
2 -0.176 0.252 0.750 215.8 51.9 ?
3 0.374 0.729 0.826 15.6 0.3 ?
4 0.626 0.271 0.174 15.6 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 1972439'
loop_
_audit_author_name
_audit_author_address
'Yong-hua Li'
;Institute of Advanced Materials
China
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 P2 Pd Si2'
_chemical_formula_sum            'C40 H50 P2 Pd Si2'
_chemical_formula_weight         755.34

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.747(2)
_cell_length_b                   13.118(3)
_cell_length_c                   13.202(3)
_cell_angle_alpha                94.02(3)
_cell_angle_beta                 113.95(3)
_cell_angle_gamma                95.58(3)
_cell_volume                     1836.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8261
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   'Bruker SMART'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15912
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.51
_reflns_number_total             8261
_reflns_number_gt                7624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+2.4426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8261
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.803197(14) 0.237815(12) 0.241039(13) 0.01362(7) Uani 1 1 d . . .
P2 P 0.70944(5) 0.18720(4) 0.36009(5) 0.01414(12) Uani 1 1 d . . .
P1 P 0.98390(5) 0.18392(4) 0.37215(5) 0.01477(12) Uani 1 1 d . . .
Si2 Si 0.88483(6) 0.27291(5) 0.10777(5) 0.01578(13) Uani 1 1 d . . .
Si1 Si 0.63570(6) 0.30785(5) 0.11207(5) 0.01553(13) Uani 1 1 d . . .
H1A H 0.5202 0.2381 0.0600 0.019 Uiso 1 1 d R . .
H1B H 0.6008 0.3947 0.1651 0.019 Uiso 1 1 d R . .
C25 C 1.1645(2) 0.4726(2) 0.5184(2) 0.0256(5) Uani 1 1 d . . .
H25A H 1.1509 0.5399 0.5048 0.031 Uiso 1 1 calc R . .
C29 C 0.6660(2) 0.36291(17) -0.00420(19) 0.0172(4) Uani 1 1 d . . .
C4 C 0.4966(3) -0.1444(2) 0.2511(3) 0.0332(6) Uani 1 1 d . . .
H4A H 0.4529 -0.2109 0.2285 0.040 Uiso 1 1 calc R . .
C14 C 0.9352(2) 0.11813(18) 0.4708(2) 0.0187(4) Uani 1 1 d . . .
H14A H 0.8978 0.0476 0.4390 0.022 Uiso 1 1 calc R . .
H14B H 1.0081 0.1163 0.5400 0.022 Uiso 1 1 calc R . .
C21 C 1.1001(2) 0.28885(18) 0.46590(19) 0.0177(4) Uani 1 1 d . . .
C16 C 1.0068(2) -0.00425(19) 0.27930(19) 0.0196(4) Uani 1 1 d . . .
H16A H 0.9234 -0.0214 0.2679 0.024 Uiso 1 1 calc R . .
C24 C 1.2684(2) 0.4549(2) 0.6102(2) 0.0272(5) Uani 1 1 d . . .
H24A H 1.3246 0.5102 0.6580 0.033 Uiso 1 1 calc R . .
C5 C 0.5278(4) -0.0907(3) 0.1773(3) 0.0458(8) Uani 1 1 d . . .
H5A H 0.5059 -0.1217 0.1051 0.055 Uiso 1 1 calc R . .
C31 C 0.6163(2) 0.45426(19) -0.1666(2) 0.0226(5) Uani 1 1 d . . .
H31A H 0.5618 0.4903 -0.2197 0.027 Uiso 1 1 calc R . .
C11 C 0.5357(3) 0.3515(2) 0.5211(2) 0.0257(5) Uani 1 1 d . . .
H11A H 0.5507 0.3779 0.5933 0.031 Uiso 1 1 calc R . .
C2 C 0.5938(2) 0.0006(2) 0.3919(2) 0.0248(5) Uani 1 1 d . . .
H2A H 0.6153 0.0310 0.4642 0.030 Uiso 1 1 calc R . .
C3 C 0.5305(3) -0.0987(2) 0.3583(3) 0.0300(6) Uani 1 1 d . . .
H3A H 0.5107 -0.1349 0.4084 0.036 Uiso 1 1 calc R . .
C26 C 1.0803(2) 0.39060(19) 0.4462(2) 0.0206(5) Uani 1 1 d . . .
H26A H 1.0106 0.4032 0.3845 0.025 Uiso 1 1 calc R . .
C30 C 0.5833(2) 0.41597(18) -0.08549(19) 0.0200(5) Uani 1 1 d . . .
H30A H 0.5061 0.4255 -0.0850 0.024 Uiso 1 1 calc R . .
C34 C 0.7826(2) 0.34837(18) -0.00458(19) 0.0185(4) Uani 1 1 d . . .
C20 C 1.1947(2) 0.11849(19) 0.3472(2) 0.0212(5) Uani 1 1 d . . .
H20A H 1.2381 0.1833 0.3821 0.025 Uiso 1 1 calc R . .
C15 C 1.0712(2) 0.09270(18) 0.33355(18) 0.0167(4) Uani 1 1 d . . .
C1 C 0.6257(2) 0.05568(18) 0.3183(2) 0.0181(4) Uani 1 1 d . . .
C28 C 1.0506(2) 0.3424(2) 0.1679(2) 0.0260(5) Uani 1 1 d . . .
H28A H 1.0725 0.3607 0.1083 0.039 Uiso 1 1 calc R . .
H28B H 1.1074 0.2982 0.2113 0.039 Uiso 1 1 calc R . .
H28C H 1.0563 0.4039 0.2147 0.039 Uiso 1 1 calc R . .
C8 C 0.4911(2) 0.27289(18) 0.3067(2) 0.0191(4) Uani 1 1 d . . .
H8A H 0.4754 0.2465 0.2343 0.023 Uiso 1 1 calc R . .
C23 C 1.2889(2) 0.3540(2) 0.6313(2) 0.0254(5) Uani 1 1 d . . .
H23A H 1.3588 0.3419 0.6932 0.030 Uiso 1 1 calc R . .
C13 C 0.8397(2) 0.17613(18) 0.49428(19) 0.0180(4) Uani 1 1 d . . .
H13A H 0.8793 0.2442 0.5334 0.022 Uiso 1 1 calc R . .
H13B H 0.8082 0.1389 0.5407 0.022 Uiso 1 1 calc R . .
C33 C 0.8142(2) 0.3865(2) -0.0880(2) 0.0243(5) Uani 1 1 d . . .
H33A H 0.8909 0.3767 -0.0895 0.029 Uiso 1 1 calc R . .
C19 C 1.2537(2) 0.0478(2) 0.3087(2) 0.0245(5) Uani 1 1 d . . .
H19A H 1.3360 0.0657 0.3175 0.029 Uiso 1 1 calc R . .
C7 C 0.6015(2) 0.25716(17) 0.39534(19) 0.0162(4) Uani 1 1 d . . .
C12 C 0.6234(2) 0.29672(19) 0.5033(2) 0.0210(5) Uani 1 1 d . . .
H12A H 0.6963 0.2867 0.5634 0.025 Uiso 1 1 calc R . .
C27 C 0.8944(3) 0.1506(2) 0.0306(2) 0.0289(6) Uani 1 1 d . . .
H27A H 0.9300 0.1671 -0.0210 0.043 Uiso 1 1 calc R . .
H27B H 0.8115 0.1131 -0.0095 0.043 Uiso 1 1 calc R . .
H27C H 0.9464 0.1091 0.0829 0.043 Uiso 1 1 calc R . .
C9 C 0.4042(2) 0.32747(19) 0.3250(2) 0.0225(5) Uani 1 1 d . . .
H9A H 0.3310 0.3374 0.2652 0.027 Uiso 1 1 calc R . .
C6 C 0.5918(3) 0.0092(2) 0.2103(2) 0.0336(6) Uani 1 1 d . . .
H6A H 0.6120 0.0449 0.1601 0.040 Uiso 1 1 calc R . .
C22 C 1.2048(2) 0.27139(19) 0.5596(2) 0.0212(5) Uani 1 1 d . . .
H22A H 1.2182 0.2042 0.5741 0.025 Uiso 1 1 calc R . .
C17 C 1.0658(2) -0.07534(19) 0.2421(2) 0.0228(5) Uani 1 1 d . . .
H17A H 1.0226 -0.1402 0.2071 0.027 Uiso 1 1 calc R . .
C10 C 0.4270(2) 0.36707(19) 0.4326(2) 0.0251(5) Uani 1 1 d . . .
H10A H 0.3693 0.4040 0.4452 0.030 Uiso 1 1 calc R . .
C18 C 1.1901(2) -0.0491(2) 0.2576(2) 0.0243(5) Uani 1 1 d . . .
H18A H 1.2303 -0.0967 0.2335 0.029 Uiso 1 1 calc R . .
C32 C 0.7311(2) 0.4388(2) -0.1686(2) 0.0260(5) Uani 1 1 d . . .
H32A H 0.7525 0.4635 -0.2238 0.031 Uiso 1 1 calc R . .
C39 C 0.9317(2) 0.66666(17) 0.17451(19) 0.0160(4) Uani 1 1 d . . .
H39A H 0.9887 0.6887 0.1424 0.024 Uiso 1 1 d R . .
H39B H 0.9156 0.7153 0.2232 0.024 Uiso 1 1 d R . .
C36 C 0.7646(2) 0.81913(17) 0.0811(2) 0.0195(4) Uani 1 1 d . . .
H36A H 0.7767 0.8279 0.1554 0.029 Uiso 1 1 d R . .
H36B H 0.6756 0.8026 0.0585 0.029 Uiso 1 1 d R . .
C37 C 0.7650(3) 0.7238(2) 0.0242(3) 0.0357(6) Uani 1 1 d . . .
H37A H 0.8242 0.7322 -0.0098 0.054 Uiso 1 1 d R . .
H37B H 0.6821 0.7001 -0.0345 0.054 Uiso 1 1 d R . .
C38 C 0.8020(3) 0.6460(2) 0.1057(3) 0.0334(6) Uani 1 1 d . . .
H38A H 0.7549 0.6488 0.1513 0.050 Uiso 1 1 d R . .
H38B H 0.7822 0.5772 0.0656 0.050 Uiso 1 1 d R . .
C40 C 0.9693(3) 0.6011(3) 0.2591(3) 0.0408(7) Uani 1 1 d . . .
H40A H 1.0594 0.6087 0.2950 0.061 Uiso 1 1 calc R . .
H40B H 0.9368 0.5309 0.2268 0.061 Uiso 1 1 calc R . .
H40C H 0.9370 0.6193 0.3132 0.061 Uiso 1 1 calc R . .
C35 C 0.7425(4) 0.8992(3) 0.0121(3) 0.0501(9) Uani 1 1 d . . .
H35A H 0.7516 0.9635 0.0560 0.075 Uiso 1 1 calc R . .
H35B H 0.6588 0.8849 -0.0459 0.075 Uiso 1 1 calc R . .
H35C H 0.8021 0.9037 -0.0206 0.075 Uiso 1 1 calc R . .


_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 Si1 2.3378(11) . ?
Pd1 P1 2.3414(11) . ?
Pd1 P2 2.3524(8) . ?
Pd1 Si2 2.3716(8) . ?
P2 C7 1.820(2) . ?
P2 C1 1.829(2) . ?
P2 C13 1.838(2) . ?
P1 C21 1.821(3) . ?
P1 C15 1.822(2) . ?
P1 C14 1.854(2) . ?
Si2 C27 1.877(3) . ?
Si2 C28 1.885(3) . ?
Si2 C34 1.901(2) . ?
Si1 C29 1.885(2) . ?
Si1 H1A 1.4366 . ?
Si1 H1B 1.4723 . ?
C25 C24 1.381(4) . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9300 . ?
C29 C30 1.403(3) . ?
C29 C34 1.403(3) . ?
C4 C3 1.378(4) . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9300 . ?
C14 C13 1.533(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 C22 1.398(3) . ?
C21 C26 1.401(3) . ?
C16 C17 1.389(3) . ?
C16 C15 1.396(3) . ?
C16 H16A 0.9300 . ?
C24 C23 1.396(4) . ?
C24 H24A 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9300 . ?
C31 C30 1.387(3) . ?
C31 C32 1.393(4) . ?
C31 H31A 0.9300 . ?
C11 C10 1.382(4) . ?
C11 C12 1.397(3) . ?
C11 H11A 0.9300 . ?
C2 C3 1.382(4) . ?
C2 C1 1.396(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C26 H26A 0.9300 . ?
C30 H30A 0.9300 . ?
C34 C33 1.404(3) . ?
C20 C15 1.391(3) . ?
C20 C19 1.395(3) . ?
C20 H20A 0.9300 . ?
C1 C6 1.390(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8 C9 1.390(3) . ?
C8 C7 1.396(3) . ?
C8 H8A 0.9300 . ?
C23 C22 1.391(4) . ?
C23 H23A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C33 C32 1.394(4) . ?
C33 H33A 0.9300 . ?
C19 C18 1.383(4) . ?
C19 H19A 0.9300 . ?
C7 C12 1.392(3) . ?
C12 H12A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C6 H6A 0.9300 . ?
C22 H22A 0.9300 . ?
C17 C18 1.394(4) . ?
C17 H17A 0.9300 . ?
C10 H10A 0.9300 . ?
C18 H18A 0.9300 . ?
C32 H32A 0.9300 . ?
C39 C38 1.408(3) . ?
C39 C40 1.411(4) . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9600 . ?
C36 C35 1.412(4) . ?
C36 C37 1.415(4) . ?
C36 H36A 0.9301 . ?
C36 H36B 0.9601 . ?
C37 C38 1.500(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Pd1 P1 174.05(2) . . ?
Si1 Pd1 P2 98.72(3) . . ?
P1 Pd1 P2 84.88(3) . . ?
Si1 Pd1 Si2 80.03(3) . . ?
P1 Pd1 Si2 96.88(3) . . ?
P2 Pd1 Si2 173.87(2) . . ?
C7 P2 C1 102.56(10) . . ?
C7 P2 C13 105.42(11) . . ?
C1 P2 C13 102.56(11) . . ?
C7 P2 Pd1 125.28(8) . . ?
C1 P2 Pd1 112.66(8) . . ?
C13 P2 Pd1 106.03(8) . . ?
C21 P1 C15 106.38(11) . . ?
C21 P1 C14 101.12(11) . . ?
C15 P1 C14 103.35(11) . . ?
C21 P1 Pd1 114.18(8) . . ?
C15 P1 Pd1 122.57(8) . . ?
C14 P1 Pd1 106.58(8) . . ?
C27 Si2 C28 103.68(13) . . ?
C27 Si2 C34 105.18(12) . . ?
C28 Si2 C34 107.78(12) . . ?
C27 Si2 Pd1 111.31(9) . . ?
C28 Si2 Pd1 114.96(9) . . ?
C34 Si2 Pd1 113.06(8) . . ?
C29 Si1 Pd1 115.36(8) . . ?
C29 Si1 H1A 106.6 . . ?
Pd1 Si1 H1A 114.5 . . ?
C29 Si1 H1B 104.2 . . ?
Pd1 Si1 H1B 111.9 . . ?
H1A Si1 H1B 103.2 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C30 C29 C34 120.1(2) . . ?
C30 C29 Si1 125.27(18) . . ?
C34 C29 Si1 114.62(17) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C13 C14 P1 109.56(15) . . ?
C13 C14 H14A 109.8 . . ?
P1 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
P1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 P1 122.24(18) . . ?
C26 C21 P1 118.60(18) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C29 C34 C33 119.0(2) . . ?
C29 C34 Si2 116.19(17) . . ?
C33 C34 Si2 124.75(18) . . ?
C15 C20 C19 120.4(2) . . ?
C15 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C15 C16 119.0(2) . . ?
C20 C15 P1 122.94(18) . . ?
C16 C15 P1 117.79(18) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 P2 119.49(19) . . ?
C2 C1 P2 121.65(19) . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C14 C13 P2 108.30(16) . . ?
C14 C13 H13A 110.0 . . ?
P2 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
P2 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 P2 124.34(18) . . ?
C8 C7 P2 116.70(17) . . ?
C7 C12 C11 119.8(2) . . ?
C7 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C38 C39 C40 112.2(2) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.2 . . ?
C38 C39 H39B 89.9 . . ?
C40 C39 H39B 89.9 . . ?
H39A C39 H39B 119.4 . . ?
C35 C36 C37 112.5(3) . . ?
C35 C36 H36A 123.8 . . ?
C37 C36 H36A 123.7 . . ?
C35 C36 H36B 89.8 . . ?
C37 C36 H36B 89.7 . . ?
H36A C36 H36B 90.0 . . ?
C36 C37 C38 109.1(3) . . ?
C36 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 110.0(2) . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.105
