# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hhh005
_database_code_depnum_ccdc_archive 'CCDC 2233085'
loop_
_audit_author_name
_audit_author_address
'D. W. Luor'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H46 Cl2 O P2 Pd'
_chemical_formula_sum            'C38 H46 Cl2 O P2 Pd'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         757.99

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'
Cl Cl 0.1484 0.1585 '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      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                   9.6484(5)
_cell_length_b                   10.6341(6)
_cell_length_c                   18.3612(10)
_cell_angle_alpha                97.385(2)
_cell_angle_beta                 94.546(2)
_cell_angle_gamma                110.352(2)
_cell_volume                     1736.00(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      3.309
_cell_measurement_theta_max      29.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            36109
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9733
_reflns_number_gt                8774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.6911P] 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         9733
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.004
_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
Pd Pd 0.69838(2) 0.27492(2) 0.74116(2) 0.01650(4) Uani 1 1 d . . . . .
Cl1 Cl 0.75359(4) 0.11494(3) 0.66492(2) 0.02244(7) Uani 1 1 d . . . . .
Cl2 Cl 0.62848(5) 0.43054(4) 0.81392(2) 0.03146(8) Uani 1 1 d . . . . .
P1 P 0.72666(4) 0.17684(3) 0.84483(2) 0.01649(7) Uani 1 1 d . . . . .
P2 P 0.65054(4) 0.37549(4) 0.64034(2) 0.01831(7) Uani 1 1 d . . . . .
O O 0.67294(12) 0.24976(11) 0.91377(6) 0.0236(2) Uani 1 1 d . . . . .
H0A H 0.656(2) 0.308(2) 0.9044(11) 0.033(5) Uiso 1 1 d . . . . .
C1 C 0.60095(14) -0.00316(13) 0.83887(7) 0.0178(2) Uani 1 1 d . . . . .
C2 C 0.45435(15) -0.01879(14) 0.79099(8) 0.0237(3) Uani 1 1 d . . . . .
H2A H 0.4124 0.0471 0.8139 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4756 0.0013 0.7410 0.028 Uiso 1 1 calc R U . . .
C3 C 0.34033(16) -0.16409(15) 0.78445(9) 0.0274(3) Uani 1 1 d . . . . .
H3A H 0.2464 -0.1726 0.7535 0.033 Uiso 1 1 calc R U . . .
C4 C 0.40510(17) -0.26507(15) 0.74765(9) 0.0272(3) Uani 1 1 d . . . . .
H4A H 0.3319 -0.3590 0.7427 0.033 Uiso 1 1 calc R U . . .
H4B H 0.4261 -0.2462 0.6974 0.033 Uiso 1 1 calc R U . . .
C5 C 0.54889(16) -0.25183(14) 0.79462(8) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.5908 -0.3180 0.7705 0.028 Uiso 1 1 calc R U . . .
C6 C 0.51542(17) -0.28265(15) 0.87187(8) 0.0262(3) Uani 1 1 d . . . . .
H6A H 0.4437 -0.3769 0.8679 0.031 Uiso 1 1 calc R U . . .
H6B H 0.6083 -0.2745 0.9025 0.031 Uiso 1 1 calc R U . . .
C7 C 0.44981(18) -0.18259(15) 0.90867(8) 0.0274(3) Uani 1 1 d . . . . .
H7A H 0.4273 -0.2033 0.9590 0.033 Uiso 1 1 calc R U . . .
C8 C 0.56211(18) -0.03647(15) 0.91597(8) 0.0262(3) Uani 1 1 d . . . . .
H8A H 0.6540 -0.0262 0.9481 0.031 Uiso 1 1 calc R U . . .
H8B H 0.5190 0.0281 0.9394 0.031 Uiso 1 1 calc R U . . .
C9 C 0.66372(15) -0.10635(13) 0.80180(8) 0.0204(2) Uani 1 1 d . . . . .
H9A H 0.7570 -0.0986 0.8319 0.024 Uiso 1 1 calc R U . . .
H9B H 0.6872 -0.0863 0.7521 0.024 Uiso 1 1 calc R U . . .
C10 C 0.30580(18) -0.19583(16) 0.86127(10) 0.0320(3) Uani 1 1 d . . . . ''
H10A H 0.2320 -0.2894 0.8568 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2626 -0.1318 0.8852 0.038 Uiso 1 1 calc R U . . .
C11 C 0.92462(15) 0.21328(13) 0.87960(7) 0.0192(2) Uani 1 1 d . . . . .
C12 C 1.00632(16) 0.15753(15) 0.82223(8) 0.0246(3) Uani 1 1 d . . . . .
H12A H 0.9605 0.0570 0.8113 0.030 Uiso 1 1 calc R U . . .
H12B H 0.9967 0.1930 0.7756 0.030 Uiso 1 1 calc R U . . .
C13 C 1.17195(17) 0.20090(16) 0.85271(9) 0.0294(3) Uani 1 1 d . . . . .
H13A H 1.2236 0.1628 0.8156 0.035 Uiso 1 1 calc R U . . .
C14 C 1.18772(18) 0.14712(16) 0.92548(10) 0.0321(3) Uani 1 1 d . . . . .
H14A H 1.1425 0.0465 0.9165 0.039 Uiso 1 1 calc R U . . .
H14B H 1.2946 0.1741 0.9446 0.039 Uiso 1 1 calc R U . . .
C15 C 1.10958(18) 0.20562(16) 0.98240(9) 0.0295(3) Uani 1 1 d . . . . .
H15A H 1.1204 0.1709 1.0298 0.035 Uiso 1 1 calc R U . . .
C16 C 1.18116(19) 0.36172(16) 0.99650(10) 0.0339(4) Uani 1 1 d . . . . .
H16A H 1.2881 0.3904 1.0161 0.041 Uiso 1 1 calc R U . . .
H16B H 1.1315 0.4002 1.0337 0.041 Uiso 1 1 calc R U . . .
C17 C 1.16503(18) 0.41450(15) 0.92399(10) 0.0317(3) Uani 1 1 d . . . . .
H17A H 1.2114 0.5161 0.9332 0.038 Uiso 1 1 calc R U . . .
C18 C 0.99884(17) 0.37099(14) 0.89457(9) 0.0258(3) Uani 1 1 d . . . . .
H18A H 0.9880 0.4068 0.8481 0.031 Uiso 1 1 calc R U . . .
H18B H 0.9483 0.4094 0.9313 0.031 Uiso 1 1 calc R U . . .
C19 C 0.94302(17) 0.16074(15) 0.95284(8) 0.0244(3) Uani 1 1 d . . . . .
H19A H 0.8971 0.0602 0.9444 0.029 Uiso 1 1 calc R U . . .
H19B H 0.8915 0.1973 0.9899 0.029 Uiso 1 1 calc R U . . .
C20 C 1.24382(18) 0.35657(17) 0.86698(10) 0.0344(4) Uani 1 1 d . . . . .
H20A H 1.3511 0.3850 0.8858 0.041 Uiso 1 1 calc R U . . .
H20B H 1.2351 0.3919 0.8202 0.041 Uiso 1 1 calc R U . . .
C21 C 0.68597(15) 0.30640(14) 0.55096(7) 0.0209(3) Uani 1 1 d . . . . .
C22 C 0.83226(16) 0.35045(16) 0.53489(9) 0.0269(3) Uani 1 1 d . . . . .
H22A H 0.9079 0.4214 0.5681 0.032 Uiso 1 1 calc R U . . .
C23 C 0.86845(19) 0.29168(18) 0.47088(9) 0.0329(3) Uani 1 1 d . . . . .
H23A H 0.9686 0.3222 0.4605 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7589(2) 0.18881(19) 0.42217(9) 0.0368(4) Uani 1 1 d . . . . .
H24A H 0.7839 0.1481 0.3785 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6130(2) 0.1451(2) 0.43708(9) 0.0400(4) Uani 1 1 d . . . . .
H25A H 0.5375 0.0751 0.4033 0.048 Uiso 1 1 calc R U . . .
C26 C 0.57647(18) 0.20314(17) 0.50123(9) 0.0318(3) Uani 1 1 d . . . . .
H26A H 0.4761 0.1723 0.5113 0.038 Uiso 1 1 calc R U . . .
C27 C 0.45148(15) 0.34328(16) 0.63075(8) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.35791(19) 0.2121(2) 0.63532(12) 0.0441(5) Uani 1 1 d . . . . .
H28A H 0.3993 0.1449 0.6425 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2047(2) 0.1788(3) 0.62943(14) 0.0567(6) Uani 1 1 d . . . . .
H29A H 0.1415 0.0883 0.6315 0.068 Uiso 1 1 calc R U . . .
C30 C 0.14361(19) 0.2765(2) 0.62062(11) 0.0461(5) Uani 1 1 d . . . . .
H30A H 0.0387 0.2539 0.6171 0.055 Uiso 1 1 calc R U . . .
C31 C 0.23561(19) 0.4067(2) 0.61699(10) 0.0400(4) Uani 1 1 d . . . . .
H31A H 0.1937 0.4740 0.6110 0.048 Uiso 1 1 calc R U . . .
C32 C 0.38948(17) 0.44128(17) 0.62194(9) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.4519 0.5316 0.6193 0.036 Uiso 1 1 calc R U . . .
C33 C 0.74784(16) 0.55716(14) 0.64676(8) 0.0235(3) Uani 1 1 d . . . . .
C34 C 0.7233(2) 0.62389(18) 0.58898(10) 0.0343(4) Uani 1 1 d . . . . .
H34A H 0.6588 0.5737 0.5450 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7941(2) 0.7643(2) 0.59620(14) 0.0480(5) Uani 1 1 d . . . . .
H35A H 0.7763 0.8100 0.5573 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8895(2) 0.83764(18) 0.65926(14) 0.0495(6) Uani 1 1 d . . . . .
H36A H 0.9351 0.9337 0.6643 0.059 Uiso 1 1 calc R U . . .
C37 C 0.91903(19) 0.77185(18) 0.71502(13) 0.0430(5) Uani 1 1 d . . . . .
H37A H 0.9880 0.8222 0.7576 0.052 Uiso 1 1 calc R U . . .
C38 C 0.84836(17) 0.63209(16) 0.70924(10) 0.0306(3) Uani 1 1 d . . . . .
H38A H 0.8686 0.5873 0.7481 0.037 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
Pd Cl1 2.2964(3) . ?
Pd Cl2 2.3086(4) . ?
Pd P1 2.3264(3) . ?
Pd P2 2.3452(3) . ?
P1 O 1.6135(10) . ?
P1 C11 1.8532(14) . ?
P1 C1 1.8593(13) . ?
P2 C33 1.8138(15) . ?
P2 C21 1.8176(14) . ?
P2 C27 1.8195(14) . ?
O H0A 0.74(2) . ?
C1 C9 1.5394(18) . ?
C1 C8 1.5462(18) . ?
C1 C2 1.5502(19) . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C10 1.528(2) . ?
C3 C4 1.532(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.527(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(2) . ?
C5 C9 1.5396(19) . ?
C5 H5A 1.0000 . ?
C6 C7 1.530(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(2) . ?
C7 C10 1.532(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.5415(19) . ?
C11 C12 1.5422(19) . ?
C11 C18 1.5544(19) . ?
C12 C13 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C20 1.533(2) . ?
C13 C14 1.536(2) . ?
C13 H13A 1.0000 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(2) . ?
C15 C19 1.538(2) . ?
C15 H15A 1.0000 . ?
C16 C17 1.527(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.530(3) . ?
C17 C18 1.536(2) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.393(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.386(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(2) . ?
C27 C32 1.390(2) . ?
C28 C29 1.387(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(2) . ?
C33 C38 1.394(2) . ?
C34 C35 1.393(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd Cl2 176.532(14) . . ?
Cl1 Pd P1 92.272(12) . . ?
Cl2 Pd P1 89.163(13) . . ?
Cl1 Pd P2 91.394(13) . . ?
Cl2 Pd P2 86.984(13) . . ?
P1 Pd P2 174.886(12) . . ?
O P1 C11 101.94(6) . . ?
O P1 C1 101.01(6) . . ?
C11 P1 C1 114.94(6) . . ?
O P1 Pd 109.11(4) . . ?
C11 P1 Pd 112.89(4) . . ?
C1 P1 Pd 115.14(4) . . ?
C33 P2 C21 103.04(7) . . ?
C33 P2 C27 107.70(7) . . ?
C21 P2 C27 105.79(7) . . ?
C33 P2 Pd 117.46(5) . . ?
C21 P2 Pd 116.32(5) . . ?
C27 P2 Pd 105.78(5) . . ?
P1 O H0A 111.6(16) . . ?
C9 C1 C8 109.38(11) . . ?
C9 C1 C2 108.40(11) . . ?
C8 C1 C2 107.70(11) . . ?
C9 C1 P1 113.42(9) . . ?
C8 C1 P1 111.53(9) . . ?
C2 C1 P1 106.17(9) . . ?
C3 C2 C1 110.32(11) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C10 C3 C2 110.06(13) . . ?
C10 C3 C4 109.27(13) . . ?
C2 C3 C4 109.20(12) . . ?
C10 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C5 C4 C3 109.57(12) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 109.50(12) . . ?
C4 C5 C9 109.99(12) . . ?
C6 C5 C9 109.22(12) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C9 C5 H5A 109.4 . . ?
C7 C6 C5 109.57(11) . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 109.76(12) . . ?
C6 C7 C10 109.61(13) . . ?
C8 C7 C10 109.13(13) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C10 C7 H7A 109.4 . . ?
C7 C8 C1 110.32(11) . . ?
C7 C8 H8A 109.6 . . ?
C1 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C9 C5 110.03(11) . . ?
C1 C9 H9A 109.7 . . ?
C5 C9 H9A 109.7 . . ?
C1 C9 H9B 109.7 . . ?
C5 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C3 C10 C7 109.37(12) . . ?
C3 C10 H10A 109.8 . . ?
C7 C10 H10A 109.8 . . ?
C3 C10 H10B 109.8 . . ?
C7 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C19 C11 C12 109.61(11) . . ?
C19 C11 C18 108.37(11) . . ?
C12 C11 C18 108.00(12) . . ?
C19 C11 P1 112.53(10) . . ?
C12 C11 P1 112.89(9) . . ?
C18 C11 P1 105.16(9) . . ?
C13 C12 C11 109.83(12) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C20 C13 C12 109.56(13) . . ?
C20 C13 C14 109.40(13) . . ?
C12 C13 C14 109.99(13) . . ?
C20 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C15 C14 C13 109.42(12) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 109.49(14) . . ?
C14 C15 C19 109.35(13) . . ?
C16 C15 C19 109.92(12) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C19 C15 H15A 109.4 . . ?
C15 C16 C17 109.30(13) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C20 C17 C16 109.65(13) . . ?
C20 C17 C18 109.78(13) . . ?
C16 C17 C18 109.45(14) . . ?
C20 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C17 C18 C11 110.19(11) . . ?
C17 C18 H18A 109.6 . . ?
C11 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C11 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C11 C19 C15 109.94(12) . . ?
C11 C19 H19A 109.7 . . ?
C15 C19 H19A 109.7 . . ?
C11 C19 H19B 109.7 . . ?
C15 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C17 C20 C13 109.19(13) . . ?
C17 C20 H20A 109.8 . . ?
C13 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
C13 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C26 118.80(14) . . ?
C22 C21 P2 118.04(11) . . ?
C26 C21 P2 122.89(11) . . ?
C21 C22 C23 120.62(14) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 120.03(15) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 119.94(16) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.21(16) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.40(15) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C28 C27 C32 119.03(14) . . ?
C28 C27 P2 116.53(12) . . ?
C32 C27 P2 124.40(12) . . ?
C27 C28 C29 120.50(18) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.22(19) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.54(16) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.88(17) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C27 C32 C31 119.82(16) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C38 119.10(15) . . ?
C34 C33 P2 120.44(13) . . ?
C38 C33 P2 120.47(11) . . ?
C33 C34 C35 119.65(19) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 120.55(18) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 120.07(17) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.22(19) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C33 120.31(17) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?

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
O P1 C1 C9 -155.85(9) . . . . ?
C11 P1 C1 C9 -47.01(11) . . . . ?
Pd P1 C1 C9 86.79(9) . . . . ?
O P1 C1 C8 -31.82(11) . . . . ?
C11 P1 C1 C8 77.02(11) . . . . ?
Pd P1 C1 C8 -149.18(8) . . . . ?
O P1 C1 C2 85.22(9) . . . . ?
C11 P1 C1 C2 -165.94(9) . . . . ?
Pd P1 C1 C2 -32.14(10) . . . . ?
C9 C1 C2 C3 59.44(14) . . . . ?
C8 C1 C2 C3 -58.81(15) . . . . ?
P1 C1 C2 C3 -178.39(10) . . . . ?
C1 C2 C3 C10 59.67(15) . . . . ?
C1 C2 C3 C4 -60.27(16) . . . . ?
C10 C3 C4 C5 -60.44(16) . . . . ?
C2 C3 C4 C5 59.98(16) . . . . ?
C3 C4 C5 C6 60.05(15) . . . . ?
C3 C4 C5 C9 -59.98(15) . . . . ?
C4 C5 C6 C7 -59.59(15) . . . . ?
C9 C5 C6 C7 60.91(15) . . . . ?
C5 C6 C7 C8 -60.28(16) . . . . ?
C5 C6 C7 C10 59.57(15) . . . . ?
C6 C7 C8 C1 58.73(16) . . . . ?
C10 C7 C8 C1 -61.41(16) . . . . ?
C9 C1 C8 C7 -57.64(16) . . . . ?
C2 C1 C8 C7 59.98(15) . . . . ?
P1 C1 C8 C7 176.09(10) . . . . ?
C8 C1 C9 C5 58.41(14) . . . . ?
C2 C1 C9 C5 -58.76(14) . . . . ?
P1 C1 C9 C5 -176.40(9) . . . . ?
C4 C5 C9 C1 59.89(15) . . . . ?
C6 C5 C9 C1 -60.30(14) . . . . ?
C2 C3 C10 C7 -59.67(16) . . . . ?
C4 C3 C10 C7 60.23(16) . . . . ?
C6 C7 C10 C3 -59.98(16) . . . . ?
C8 C7 C10 C3 60.25(16) . . . . ?
O P1 C11 C19 57.13(10) . . . . ?
C1 P1 C11 C19 -51.14(11) . . . . ?
Pd P1 C11 C19 174.04(8) . . . . ?
O P1 C11 C12 -178.14(9) . . . . ?
C1 P1 C11 C12 73.59(11) . . . . ?
Pd P1 C11 C12 -61.24(10) . . . . ?
O P1 C11 C18 -60.64(10) . . . . ?
C1 P1 C11 C18 -168.91(9) . . . . ?
Pd P1 C11 C18 56.26(10) . . . . ?
C19 C11 C12 C13 -57.98(15) . . . . ?
C18 C11 C12 C13 59.90(15) . . . . ?
P1 C11 C12 C13 175.72(10) . . . . ?
C11 C12 C13 C20 -61.37(16) . . . . ?
C11 C12 C13 C14 58.92(16) . . . . ?
C20 C13 C14 C15 60.10(17) . . . . ?
C12 C13 C14 C15 -60.29(17) . . . . ?
C13 C14 C15 C16 -59.90(16) . . . . ?
C13 C14 C15 C19 60.59(16) . . . . ?
C14 C15 C16 C17 60.02(17) . . . . ?
C19 C15 C16 C17 -60.12(18) . . . . ?
C15 C16 C17 C20 -60.30(17) . . . . ?
C15 C16 C17 C18 60.17(18) . . . . ?
C20 C17 C18 C11 59.88(16) . . . . ?
C16 C17 C18 C11 -60.51(17) . . . . ?
C19 C11 C18 C17 59.40(16) . . . . ?
C12 C11 C18 C17 -59.27(15) . . . . ?
P1 C11 C18 C17 179.96(11) . . . . ?
C12 C11 C19 C15 58.73(15) . . . . ?
C18 C11 C19 C15 -58.91(15) . . . . ?
P1 C11 C19 C15 -174.77(10) . . . . ?
C14 C15 C19 C11 -60.18(15) . . . . ?
C16 C15 C19 C11 60.04(16) . . . . ?
C16 C17 C20 C13 60.48(16) . . . . ?
C18 C17 C20 C13 -59.79(16) . . . . ?
C12 C13 C20 C17 60.51(17) . . . . ?
C14 C13 C20 C17 -60.14(16) . . . . ?
C33 P2 C21 C22 48.59(13) . . . . ?
C27 P2 C21 C22 161.53(11) . . . . ?
Pd P2 C21 C22 -81.40(12) . . . . ?
C33 P2 C21 C26 -137.45(13) . . . . ?
C27 P2 C21 C26 -24.51(14) . . . . ?
Pd P2 C21 C26 92.56(13) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
P2 C21 C22 C23 173.61(12) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P2 C21 C26 C25 -173.64(14) . . . . ?
C33 P2 C27 C28 -171.32(14) . . . . ?
C21 P2 C27 C28 79.02(15) . . . . ?
Pd P2 C27 C28 -44.95(15) . . . . ?
C33 P2 C27 C32 6.35(15) . . . . ?
C21 P2 C27 C32 -103.31(14) . . . . ?
Pd P2 C27 C32 132.72(12) . . . . ?
C32 C27 C28 C29 1.5(3) . . . . ?
P2 C27 C28 C29 179.30(18) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C28 C27 C32 C31 -0.7(2) . . . . ?
P2 C27 C32 C31 -178.34(13) . . . . ?
C30 C31 C32 C27 -0.1(3) . . . . ?
C21 P2 C33 C34 51.38(13) . . . . ?
C27 P2 C33 C34 -60.15(13) . . . . ?
Pd P2 C33 C34 -179.32(10) . . . . ?
C21 P2 C33 C38 -128.42(12) . . . . ?
C27 P2 C33 C38 120.04(12) . . . . ?
Pd P2 C33 C38 0.87(14) . . . . ?
C38 C33 C34 C35 -3.0(2) . . . . ?
P2 C33 C34 C35 177.23(13) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C35 C36 C37 C38 -2.5(3) . . . . ?
C36 C37 C38 C33 0.4(2) . . . . ?
C34 C33 C38 C37 2.3(2) . . . . ?
P2 C33 C38 C37 -177.92(12) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_popd2ad_sq
_database_code_depnum_ccdc_archive 'CCDC 2233086'
loop_
_audit_author_name
_audit_author_address
'D. W. Luor'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2023-03-09 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         ?
_chemical_formula_sum            'C40 H62 Cl4 O2 P2 Pd2'
_chemical_formula_weight         991.43

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.7915(4)
_cell_length_b                   16.4016(5)
_cell_length_c                   12.2069(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.1584(12)
_cell_angle_gamma                90
_cell_volume                     2278.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26754
_cell_measurement_theta_min      3.0265
_cell_measurement_theta_max      27.899

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            41419
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.675
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5394
_reflns_number_gt                4960
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0257P)²+3.3768P] 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         5394
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.010
_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
Pd Pd 0.46870(2) 0.00351(2) 0.63326(2) 0.01441(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55246(5) 0.09118(3) 0.52695(4) 0.02338(10) Uani 1 1 d . . . . .
Cl2 Cl 0.38528(5) -0.09192(3) 0.72500(4) 0.02598(11) Uani 1 1 d . . . . .
P P 0.48159(4) 0.08939(3) 0.77941(4) 0.01413(9) Uani 1 1 d . . . . .
O O 0.44750(15) 0.04406(10) 0.88207(12) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.63258(16) 0.12363(11) 0.85048(15) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.67477(18) 0.19489(12) 0.78983(17) 0.0227(4) Uani 1 1 d . . . . .
H2A H 0.623581 0.242886 0.788729 0.027 Uiso 1 1 calc R U . . .
H2B H 0.670389 0.179563 0.710380 0.027 Uiso 1 1 calc R U . . .
C3 C 0.64058(19) 0.14834(14) 0.97474(17) 0.0265(4) Uani 1 1 d . . . . .
H3A H 0.589171 0.195904 0.975747 0.032 Uiso 1 1 calc R U . . .
H3B H 0.613458 0.102685 1.014526 0.032 Uiso 1 1 calc R U . . .
C4 C 0.71272(18) 0.04876(12) 0.85238(19) 0.0258(4) Uani 1 1 d . . . . .
H4A H 0.686068 0.002982 0.892306 0.031 Uiso 1 1 calc R U . . .
H4B H 0.708130 0.031197 0.773741 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8027(2) 0.21631(14) 0.85268(19) 0.0291(5) Uani 1 1 d . . . . .
H5A H 0.830192 0.262724 0.813128 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7686(2) 0.17000(14) 1.03595(18) 0.0297(5) Uani 1 1 d . . . . .
H6A H 0.773149 0.186124 1.115985 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8407(2) 0.07121(14) 0.9137(2) 0.0346(5) Uani 1 1 d . . . . .
H7A H 0.892627 0.023037 0.913647 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8080(2) 0.24121(14) 0.97499(19) 0.0302(5) Uani 1 1 d . . . . .
H8A H 0.889253 0.257009 1.015084 0.036 Uiso 1 1 calc R U . . .
H8B H 0.756093 0.288717 0.974732 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8475(2) 0.09581(15) 1.0364(2) 0.0371(6) Uani 1 1 d . . . . .
H9A H 0.821405 0.049905 1.076480 0.045 Uiso 1 1 calc R U . . .
H9B H 0.929649 0.109251 1.076719 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8810(2) 0.14215(17) 0.8523(2) 0.0368(6) Uani 1 1 d . . . . .
H10A H 0.876825 0.126276 0.773055 0.044 Uiso 1 1 calc R U . . .
H10B H 0.963571 0.155960 0.890514 0.044 Uiso 1 1 calc R U . . .
C11 C 0.36776(16) 0.16955(11) 0.74045(15) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.37115(17) 0.22616(12) 0.84240(16) 0.0196(4) Uani 1 1 d . . . . .
H12A H 0.368151 0.193151 0.909487 0.024 Uiso 1 1 calc R U . . .
H12B H 0.445244 0.257779 0.861378 0.024 Uiso 1 1 calc R U . . .
C13 C 0.37561(18) 0.22184(13) 0.63787(17) 0.0218(4) Uani 1 1 d . . . . .
H13A H 0.372934 0.186333 0.571667 0.026 Uiso 1 1 calc R U . . .
H13B H 0.450720 0.252276 0.655929 0.026 Uiso 1 1 calc R U . . .
C14 C 0.24966(17) 0.12228(12) 0.70951(18) 0.0235(4) Uani 1 1 d . . . . .
H14A H 0.246782 0.086033 0.643996 0.028 Uiso 1 1 calc R U . . .
H14B H 0.243760 0.087966 0.774515 0.028 Uiso 1 1 calc R U . . .
C15 C 0.26562(18) 0.28462(13) 0.81202(18) 0.0232(4) Uani 1 1 d . . . . .
H15A H 0.267603 0.320834 0.878401 0.028 Uiso 1 1 calc R U . . .
C16 C 0.27161(18) 0.28202(13) 0.60958(18) 0.0252(4) Uani 1 1 d . . . . .
H16A H 0.276640 0.316496 0.543450 0.030 Uiso 1 1 calc R U . . .
C17 C 0.14620(18) 0.18211(13) 0.67972(18) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.070664 0.150968 0.659647 0.031 Uiso 1 1 calc R U . . .
C18 C 0.15017(18) 0.23653(14) 0.78224(19) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.144678 0.202635 0.847763 0.033 Uiso 1 1 calc R U . . .
H18B H 0.082770 0.274685 0.764496 0.033 Uiso 1 1 calc R U . . .
C19 C 0.27431(19) 0.33671(13) 0.71125(19) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.348324 0.368402 0.731125 0.032 Uiso 1 1 calc R U . . .
H19B H 0.207826 0.375583 0.691885 0.032 Uiso 1 1 calc R U . . .
C20 C 0.15530(19) 0.23386(15) 0.57903(19) 0.0291(5) Uani 1 1 d . . . . .
H20A H 0.088195 0.272181 0.558569 0.035 Uiso 1 1 calc R U . . .
H20B H 0.152381 0.198369 0.512749 0.035 Uiso 1 1 calc R U . . .
H0A H 0.418(3) 0.0091(18) 0.869(3) 0.031(9) 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
Pd P 2.2468(5) . ?
Pd Cl2 2.2908(5) . ?
Pd Cl1 2.3233(5) . ?
Pd Cl1 2.4585(5) 3_656 ?
P O 1.5963(15) . ?
P C11 1.8499(19) . ?
P C1 1.8521(19) . ?
C1 C2 1.534(3) . ?
C1 C4 1.546(3) . ?
C1 C3 1.549(3) . ?
C2 C5 1.543(3) . ?
C3 C6 1.541(3) . ?
C4 C7 1.543(3) . ?
C5 C10 1.528(3) . ?
C5 C8 1.533(3) . ?
C6 C8 1.521(3) . ?
C6 C9 1.531(3) . ?
C7 C10 1.526(4) . ?
C7 C9 1.533(4) . ?
C11 C13 1.540(3) . ?
C11 C12 1.545(2) . ?
C11 C14 1.552(3) . ?
C12 C15 1.538(3) . ?
C13 C16 1.541(3) . ?
C14 C17 1.533(3) . ?
C15 C19 1.523(3) . ?
C15 C18 1.532(3) . ?
C16 C19 1.525(3) . ?
C16 C20 1.541(3) . ?
C17 C20 1.520(3) . ?
C17 C18 1.528(3) . ?

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
P Pd Cl2 89.356(17) . . ?
P Pd Cl1 96.034(17) . . ?
Cl2 Pd Cl1 174.603(17) . . ?
P Pd Cl1 178.062(17) . 3_656 ?
Cl2 Pd Cl1 89.426(17) . 3_656 ?
Cl1 Pd Cl1 85.192(16) . 3_656 ?
Pd Cl1 Pd 94.808(16) . 3_656 ?
O P C11 102.60(9) . . ?
O P C1 100.49(9) . . ?
C11 P C1 116.68(8) . . ?
O P Pd 110.65(6) . . ?
C11 P Pd 110.34(6) . . ?
C1 P Pd 114.78(6) . . ?
C2 C1 C4 109.77(16) . . ?
C2 C1 C3 109.20(16) . . ?
C4 C1 C3 108.23(16) . . ?
C2 C1 P 113.46(13) . . ?
C4 C1 P 105.97(12) . . ?
C3 C1 P 110.05(13) . . ?
C1 C2 C5 109.36(16) . . ?
C6 C3 C1 109.65(17) . . ?
C7 C4 C1 109.50(16) . . ?
C10 C5 C8 110.16(19) . . ?
C10 C5 C2 109.26(18) . . ?
C8 C5 C2 109.30(18) . . ?
C8 C6 C9 110.5(2) . . ?
C8 C6 C3 108.98(18) . . ?
C9 C6 C3 109.61(19) . . ?
C10 C7 C9 109.63(19) . . ?
C10 C7 C4 109.54(19) . . ?
C9 C7 C4 109.4(2) . . ?
C6 C8 C5 109.38(17) . . ?
C6 C9 C7 109.23(18) . . ?
C7 C10 C5 109.82(19) . . ?
C13 C11 C12 109.01(15) . . ?
C13 C11 C14 108.73(16) . . ?
C12 C11 C14 109.20(15) . . ?
C13 C11 P 114.27(13) . . ?
C12 C11 P 110.85(13) . . ?
C14 C11 P 104.60(12) . . ?
C15 C12 C11 109.37(16) . . ?
C11 C13 C16 108.99(15) . . ?
C17 C14 C11 110.23(16) . . ?
C19 C15 C18 109.90(18) . . ?
C19 C15 C12 108.87(16) . . ?
C18 C15 C12 110.42(17) . . ?
C19 C16 C13 110.38(17) . . ?
C19 C16 C20 109.04(17) . . ?
C13 C16 C20 109.36(18) . . ?
C20 C17 C18 110.02(18) . . ?
C20 C17 C14 109.21(17) . . ?
C18 C17 C14 109.12(17) . . ?
C17 C18 C15 109.27(16) . . ?
C15 C19 C16 109.63(17) . . ?
C17 C20 C16 109.69(17) . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_lhh004
_database_code_depnum_ccdc_archive 'CCDC 2233087'
loop_
_audit_author_name
_audit_author_address
'D. W. Luor'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2023-03-09 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         ?
_chemical_formula_sum            'C26 H23 O P'
_chemical_formula_weight         382.41

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'

_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                   9.3661(5)
_cell_length_b                   9.7124(5)
_cell_length_c                   11.4886(5)
_cell_angle_alpha                77.950(2)
_cell_angle_beta                 88.0780(19)
_cell_angle_gamma                79.4227(18)
_cell_volume                     1004.68(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11211
_cell_measurement_theta_min      2.5255
_cell_measurement_theta_max      27.8855

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            21500
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4787
_reflns_number_gt                4030
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+1.4732P] 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         4787
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.04741(6) 0.81753(6) 0.25965(5) 0.01860(19) Uani 0.905(2) 1 d . . P A 1
O O 0.10120(18) 0.94565(18) 0.19173(15) 0.0233(4) Uani 0.905(2) 1 d . . P A 1
P' P 0.0042(6) 0.7338(6) 0.3384(4) 0.0163(16) Uani 0.095(2) 1 d . . P A 2
O' O -0.0774(17) 0.6777(17) 0.4430(14) 0.022(3) Uani 0.095(2) 1 d . . P A 2
C1 C 0.1978(2) 0.6719(3) 0.3130(2) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.3313(3) 0.6936(3) 0.2660(2) 0.0304(5) Uani 1 1 d . . . . .
H2A H 0.339963 0.782589 0.215575 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4532(3) 0.5867(3) 0.2917(2) 0.0338(5) Uani 1 1 d . . . . .
H3A H 0.543970 0.603427 0.257750 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4450(3) 0.4565(3) 0.3657(2) 0.0314(5) Uani 1 1 d . . . . .
C5 C 0.3107(3) 0.4356(3) 0.4139(2) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.302455 0.347691 0.466120 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1882(3) 0.5419(3) 0.3867(2) 0.0331(5) Uani 1 1 d . . . . .
H6A H 0.096857 0.524884 0.419137 0.040 Uiso 1 1 calc R U . A 2
C7 C 0.5766(4) 0.3396(3) 0.3915(3) 0.0513(8) Uani 1 1 d . . . . .
H7A H 0.549835 0.255887 0.445343 0.077 Uiso 1 1 calc R U . . .
H7B H 0.613668 0.312938 0.316963 0.077 Uiso 1 1 calc R U . . .
H7C H 0.651964 0.373757 0.429015 0.077 Uiso 1 1 calc R U . . .
C8 C -0.0591(2) 0.7408(2) 0.1704(2) 0.0249(5) Uani 1 1 d . . . . .
C9 C -0.0676(3) 0.8015(3) 0.0495(2) 0.0296(5) Uani 1 1 d . . . . .
H9A H -0.027273 0.884908 0.020169 0.036 Uiso 1 1 calc R U . . .
C10 C -0.1338(3) 0.7421(3) -0.0282(2) 0.0319(5) Uani 1 1 d . . . . .
H10A H -0.140310 0.786469 -0.110214 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1908(3) 0.6191(3) 0.0113(2) 0.0286(5) Uani 1 1 d . . . . .
C12 C -0.1840(3) 0.5586(3) 0.1319(2) 0.0312(5) Uani 1 1 d . . . . .
H12A H -0.223519 0.474478 0.160338 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1204(3) 0.6186(3) 0.2115(2) 0.0310(5) Uani 1 1 d . . . . .
H13A H -0.118487 0.576813 0.294110 0.037 Uiso 1 1 calc R U . . .
C14 C -0.2600(4) 0.5510(3) -0.0741(3) 0.0466(7) Uani 1 1 d . . . . .
H14A H -0.293836 0.465342 -0.029876 0.070 Uiso 1 1 calc R U . . .
H14B H -0.342600 0.619371 -0.114345 0.070 Uiso 1 1 calc R U . . .
H14C H -0.188371 0.524245 -0.133355 0.070 Uiso 1 1 calc R U . . .
C15 C -0.0577(2) 0.8482(2) 0.3904(2) 0.0247(5) Uani 1 1 d . . . . .
C16 C 0.0109(3) 0.8003(3) 0.5019(2) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.108334 0.750054 0.506283 0.035 Uiso 1 1 calc R U . A 2
C17 C -0.0597(3) 0.8244(3) 0.6062(2) 0.0338(5) Uani 1 1 d . . . . .
H17A H -0.011118 0.790117 0.680675 0.041 Uiso 1 1 calc R U . . .
C18 C -0.2001(3) 0.8981(3) 0.6008(2) 0.0336(5) Uani 1 1 d . . . . .
H18A H -0.248968 0.915814 0.671457 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2704(3) 0.9469(3) 0.4906(2) 0.0302(5) Uani 1 1 d . . . . .
H19A H -0.368186 0.996108 0.487929 0.036 Uiso 1 1 calc R U . . .
C20 C -0.2017(2) 0.9257(2) 0.3840(2) 0.0250(5) Uani 1 1 d . . . . .
C21 C -0.2839(3) 0.9923(3) 0.2713(2) 0.0282(5) Uani 1 1 d . . . . .
C22 C -0.2288(3) 1.0867(3) 0.1809(2) 0.0317(5) Uani 1 1 d . . . . .
H22A H -0.133171 1.103848 0.187958 0.038 Uiso 1 1 calc R U . . .
C23 C -0.3104(3) 1.1560(3) 0.0812(2) 0.0366(6) Uani 1 1 d . . . . .
H23A H -0.270576 1.219172 0.019594 0.044 Uiso 1 1 calc R U . . .
C24 C -0.4502(3) 1.1332(3) 0.0712(2) 0.0351(6) Uani 1 1 d . . . . .
H24A H -0.506686 1.182123 0.002863 0.042 Uiso 1 1 calc R U . . .
C25 C -0.5091(3) 1.0400(3) 0.1596(2) 0.0325(5) Uani 1 1 d . . . . .
H25A H -0.605345 1.024922 0.151620 0.039 Uiso 1 1 calc R U . . .
C26 C -0.4275(3) 0.9687(3) 0.2596(2) 0.0304(5) Uani 1 1 d . . . . .
H26A H -0.467365 0.904308 0.320242 0.037 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
P O 1.4864(17) . ?
P C8 1.806(2) . ?
P C15 1.815(2) . ?
P C1 1.823(2) . ?
P' C15 1.394(6) . ?
P' O' 1.464(16) . ?
P' C1 1.837(6) . ?
P' C8 2.022(6) . ?
P' C16 2.116(6) . ?
P' C6 2.282(6) . ?
O' C15 1.683(16) . ?
O' C16 1.816(15) . ?
C1 C2 1.380(3) . ?
C1 C6 1.382(4) . ?
C2 C3 1.388(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.389(4) . ?
C4 C7 1.506(3) . ?
C5 C6 1.391(4) . ?
C8 C9 1.389(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.377(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.386(3) . ?
C11 C14 1.513(3) . ?
C12 C13 1.385(3) . ?
C15 C16 1.402(3) . ?
C15 C20 1.415(3) . ?
C16 C17 1.391(4) . ?
C17 C18 1.373(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.400(3) . ?
C20 C21 1.491(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.420(3) . ?
C22 C23 1.377(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.384(3) . ?

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
O P C8 113.32(11) . . ?
O P C15 114.10(10) . . ?
C8 P C15 108.04(10) . . ?
O P C1 111.09(11) . . ?
C8 P C1 103.58(10) . . ?
C15 P C1 105.94(11) . . ?
C15 P' O' 72.1(7) . . ?
C15 P' C1 127.5(4) . . ?
O' P' C1 125.0(7) . . ?
C15 P' C8 116.9(3) . . ?
O' P' C8 122.5(7) . . ?
C1 P' C8 95.2(2) . . ?
C15 P' C16 40.96(18) . . ?
O' P' C16 57.6(6) . . ?
C1 P' C16 101.5(3) . . ?
C8 P' C16 157.9(3) . . ?
C15 P' C6 135.5(3) . . ?
O' P' C6 90.3(7) . . ?
C1 P' C6 37.26(14) . . ?
C8 P' C6 107.1(2) . . ?
C16 P' C6 94.9(2) . . ?
P' O' C15 52.0(5) . . ?
P' O' C16 79.5(7) . . ?
C15 O' C16 47.1(4) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 P 114.63(19) . . ?
C6 C1 P 126.60(19) . . ?
C2 C1 P' 152.1(3) . . ?
C6 C1 P' 89.2(2) . . ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 121.2(2) . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 120.9(3) . . ?
C4 C5 C6 120.8(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 P' 53.59(18) . . ?
C5 C6 P' 173.7(2) . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 P 116.14(18) . . ?
C13 C8 P 125.09(18) . . ?
C9 C8 P' 151.9(2) . . ?
C13 C8 P' 89.7(2) . . ?
C10 C9 C8 120.8(2) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 C14 121.4(2) . . ?
C12 C11 C14 120.1(2) . . ?
C13 C12 C11 121.1(2) . . ?
C12 C13 C8 120.0(2) . . ?
P' C15 C16 98.3(3) . . ?
P' C15 C20 130.0(3) . . ?
C16 C15 C20 118.9(2) . . ?
P' C15 O' 55.9(6) . . ?
C16 C15 O' 71.5(5) . . ?
C20 C15 O' 103.7(6) . . ?
C16 C15 P 118.03(18) . . ?
C20 C15 P 122.96(17) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 O' 108.0(5) . . ?
C15 C16 O' 61.5(5) . . ?
C17 C16 P' 148.1(2) . . ?
C15 C16 P' 40.69(18) . . ?
O' C16 P' 42.9(5) . . ?
C18 C17 C16 119.6(2) . . ?
C17 C18 C19 119.5(2) . . ?
C18 C19 C20 122.2(2) . . ?
C19 C20 C15 118.0(2) . . ?
C19 C20 C21 117.3(2) . . ?
C15 C20 C21 124.7(2) . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C20 121.8(2) . . ?
C26 C21 C20 119.4(2) . . ?
C23 C22 C21 121.2(2) . . ?
C22 C23 C24 119.7(3) . . ?
C23 C24 C25 120.8(2) . . ?
C26 C25 C24 119.9(2) . . ?
C25 C26 C21 119.7(2) . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.075

