# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_leung1116m
_database_code_depnum_ccdc_archive 'CCDC 1938163'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H61 Cl N2 O2 P2 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1176.31
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4070(9)
_cell_length_b                   14.9513(11)
_cell_length_c                   31.156(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5313.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6404
_cell_measurement_theta_min      2.2457
_cell_measurement_theta_max      30.0411
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408

_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            33081
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_full        31.61
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             17602
_reflns_number_gt                12456
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1560
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         17602
_refine_ls_number_parameters     646
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+27.7463P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.531
_refine_diff_density_min         -1.631
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3707 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(19)

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5780(9) 0.8502(6) 0.3899(3) 0.0226(19) Uani d . . . 1 . .
C C2 0.5241(9) 0.9179(6) 0.4130(3) 0.026(2) Uani d . . . 1 . .
H H2 0.444788 0.932433 0.406794 0.031 Uiso calc U . R 1 . .
C C3 0.5836(9) 0.9660(6) 0.4455(3) 0.028(2) Uani d . . . 1 . .
H H3 0.545686 1.013319 0.460392 0.033 Uiso calc U . R 1 . .
C C4 0.6981(9) 0.9428(7) 0.4551(3) 0.029(2) Uani d . . . 1 . .
H H4 0.737151 0.971606 0.478173 0.035 Uiso calc U . R 1 . .
C C5 0.7569(9) 0.8778(7) 0.4313(3) 0.029(2) Uani d . . . 1 . .
H H5 0.83676 0.864521 0.437173 0.035 Uiso calc U . R 1 . .
C C6 0.6972(9) 0.8321(6) 0.3985(3) 0.025(2) Uani d . . . 1 . .
C C7 0.7547(8) 0.7586(7) 0.3726(3) 0.026(2) Uani d . . . 1 . .
H H7 0.736249 0.700511 0.387043 0.032 Uiso calc U . R 1 . .
C C8 0.8887(9) 0.7666(7) 0.3701(4) 0.034(2) Uani d . . . 1 . .
H H8A 0.918228 0.727783 0.347195 0.051 Uiso calc U . R 1 . .
H H8B 0.923163 0.748261 0.397579 0.051 Uiso calc U . R 1 . .
H H8C 0.910265 0.828721 0.364035 0.051 Uiso calc U . R 1 . .
C C9 0.7186(9) 0.6718(7) 0.3067(4) 0.036(3) Uani d . . . 1 . .
H H9A 0.680973 0.67249 0.278438 0.054 Uiso calc U . R 1 . .
H H9B 0.68704 0.622208 0.323728 0.054 Uiso calc U . R 1 . .
H H9C 0.803378 0.664038 0.303206 0.054 Uiso calc U . R 1 . .
C C10 0.7364(9) 0.8327(7) 0.3017(3) 0.031(2) Uani d . . . 1 . .
H H10A 0.817393 0.821418 0.292804 0.047 Uiso calc U . R 1 . .
H H10B 0.732806 0.888783 0.317987 0.047 Uiso calc U . R 1 . .
H H10C 0.686212 0.83739 0.276285 0.047 Uiso calc U . R 1 . .
C C12 0.3795(9) 0.6787(6) 0.2710(3) 0.0232(19) Uani d . . . 1 . .
C C13 0.3649(9) 0.6441(6) 0.2262(3) 0.0248(19) Uani d . . . 1 . .
C C14 0.4441(9) 0.6387(7) 0.1929(3) 0.029(2) Uani d . . . 1 . .
H H14 0.521999 0.660306 0.195974 0.035 Uiso calc U . R 1 . .
C C15 0.4060(9) 0.6004(7) 0.1544(3) 0.031(2) Uani d . . . 1 . .
H H15 0.457957 0.597108 0.130652 0.037 Uiso calc U . R 1 . .
C C16 0.2925(11) 0.5669(6) 0.1506(3) 0.031(2) Uani d . . . 1 . .
H H16 0.268913 0.53843 0.124701 0.037 Uiso calc U . R 1 . .
C C17 0.2140(9) 0.5748(7) 0.1842(3) 0.028(2) Uani d . . . 1 . .
H H17 0.135965 0.553618 0.181078 0.034 Uiso calc U . R 1 . .
C C18 0.2494(9) 0.6136(6) 0.2222(3) 0.0239(19) Uani d . . . 1 . .
C C19 0.1869(9) 0.6327(6) 0.2639(3) 0.025(2) Uani d . . . 1 . .
C C20 0.2741(8) 0.6688(6) 0.2928(3) 0.0206(18) Uani d . . . 1 . .
C C21 0.2524(8) 0.6850(6) 0.3396(3) 0.0239(18) Uani d . . . 1 . .
H H21 0.165967 0.689373 0.344671 0.029 Uiso calc U . R 1 . .
C C22 0.3034(9) 0.6097(7) 0.3684(3) 0.0254(19) Uani d . . . 1 . .
H H22A 0.384237 0.59531 0.359115 0.031 Uiso calc U . R 1 . .
H H22B 0.306477 0.630151 0.398615 0.031 Uiso calc U . R 1 . .
C C23 0.2267(8) 0.5266(6) 0.3651(3) 0.0231(19) Uani d . . . 1 . .
H H23 0.208332 0.520226 0.333825 0.028 Uiso calc U . R 1 . .
C C24 0.1079(8) 0.5401(6) 0.3872(3) 0.0224(19) Uani d . . . 1 . .
C C25 0.1010(9) 0.5675(6) 0.4295(3) 0.027(2) Uani d . . . 1 . .
H H25 0.170801 0.579852 0.445064 0.032 Uiso calc U . R 1 . .
C C26 -0.0081(10) 0.5773(7) 0.4496(3) 0.036(2) Uani d . . . 1 . .
H H26 -0.012594 0.597451 0.478451 0.043 Uiso calc U . R 1 . .
C C27 -0.1095(9) 0.5573(7) 0.4269(4) 0.034(3) Uani d . . . 1 . .
H H27 -0.183561 0.562844 0.440636 0.041 Uiso calc U . R 1 . .
C C28 -0.1042(9) 0.5291(8) 0.3843(4) 0.035(3) Uani d . . . 1 . .
H H28 -0.173855 0.51634 0.368794 0.042 Uiso calc U . R 1 . .
C C29 0.0047(9) 0.5200(6) 0.3651(3) 0.0250(19) Uani d . . . 1 . .
H H29 0.009264 0.499718 0.336235 0.03 Uiso calc U . R 1 . .
C C30 0.2478(8) 0.8764(5) 0.3239(3) 0.0195(18) Uani d . . . 1 . .
C C31 0.2969(8) 0.9625(7) 0.3209(3) 0.0238(19) Uani d . . . 1 . .
H H31 0.370301 0.974136 0.33416 0.029 Uiso calc U . R 1 . .
C C32 0.2403(9) 1.0309(7) 0.2989(3) 0.029(2) Uani d . . . 1 . .
H H32 0.275377 1.088432 0.29774 0.034 Uiso calc U . R 1 . .
C C33 0.1344(10) 1.0167(7) 0.2789(3) 0.031(2) Uani d . . . 1 . .
H H33 0.095142 1.063946 0.26446 0.038 Uiso calc U . R 1 . .
C C34 0.0860(9) 0.9303(7) 0.2805(3) 0.029(2) Uani d . . . 1 . .
H H34 0.014284 0.918355 0.266152 0.035 Uiso calc U . R 1 . .
C C35 0.1422(9) 0.8622(6) 0.3029(3) 0.0258(19) Uani d . . . 1 . .
H H35 0.107299 0.804543 0.303917 0.031 Uiso calc U . R 1 . .
C C36 0.2709(8) 0.8097(6) 0.4100(3) 0.0219(19) Uani d . . . 1 . .
C C37 0.1605(8) 0.8456(6) 0.4184(3) 0.024(2) Uani d . . . 1 . .
H H37 0.113922 0.868339 0.395636 0.029 Uiso calc U . R 1 . .
C C38 0.1187(9) 0.8479(6) 0.4606(3) 0.029(2) Uani d . . . 1 . .
H H38 0.044364 0.873736 0.466488 0.035 Uiso calc U . R 1 . .
C C39 0.1846(10) 0.8128(7) 0.4937(3) 0.032(2) Uani d . . . 1 . .
H H39 0.154972 0.813415 0.522221 0.038 Uiso calc U . R 1 . .
C C40 0.2931(9) 0.7770(7) 0.4854(3) 0.030(2) Uani d . . . 1 . .
H H40 0.339038 0.75379 0.508288 0.036 Uiso calc U . R 1 . .
C C41 0.3359(8) 0.7747(6) 0.4435(3) 0.0229(18) Uani d . . . 1 . .
H H41 0.410426 0.748889 0.437976 0.027 Uiso calc U . R 1 . .
C C42 0.4226(9) 0.4112(6) 0.3445(3) 0.027(2) Uani d . . . 1 . .
C C43 0.4264(10) 0.4486(7) 0.3035(4) 0.032(2) Uani d . . . 1 . .
H H43 0.359191 0.479733 0.293411 0.038 Uiso calc U . R 1 . .
C C44 0.5224(11) 0.4429(7) 0.2767(4) 0.037(3) Uani d . . . 1 . .
H H44 0.521858 0.470023 0.24916 0.044 Uiso calc U . R 1 . .
C C45 0.6221(9) 0.3952(8) 0.2917(4) 0.037(2) Uani d . . . 1 . .
H H45 0.689106 0.388728 0.273809 0.045 Uiso calc U . R 1 . .
C C46 0.6210(11) 0.3586(8) 0.3320(4) 0.043(3) Uani d . . . 1 . .
H H46 0.688814 0.328014 0.34191 0.051 Uiso calc U . R 1 . .
C C47 0.5243(10) 0.3647(7) 0.3587(3) 0.034(2) Uani d . . . 1 . .
H H47 0.525884 0.337968 0.386354 0.041 Uiso calc U . R 1 . .
C C48 0.1865(9) 0.3438(6) 0.3575(3) 0.025(2) Uani d . . . 1 . .
C C49 0.1917(10) 0.3132(6) 0.3157(3) 0.031(2) Uani d . . . 1 . .
H H49 0.259453 0.325053 0.298894 0.037 Uiso calc U . R 1 . .
C C50 0.1003(10) 0.2657(7) 0.2980(3) 0.034(3) Uani d . . . 1 . .
H H50 0.106407 0.243562 0.269478 0.041 Uiso calc U . R 1 . .
C C51 -0.0001(11) 0.2502(7) 0.3215(3) 0.038(3) Uani d . . . 1 . .
H H51 -0.064362 0.219269 0.30906 0.046 Uiso calc U . R 1 . .
C C52 -0.0064(10) 0.2804(8) 0.3638(3) 0.036(2) Uani d . . . 1 . .
H H52 -0.075016 0.269464 0.380286 0.044 Uiso calc U . R 1 . .
C C53 0.0857(9) 0.3255(6) 0.3817(3) 0.028(2) Uani d . . . 1 . .
H H53 0.081315 0.344657 0.410777 0.034 Uiso calc U . R 1 . .
C C54 0.3345(8) 0.2575(6) 0.4487(3) 0.0235(18) Uani d . . . 1 . .
C C55 0.3079(9) 0.1984(6) 0.4147(3) 0.028(2) Uani d . . . 1 . .
H H55 0.296504 0.221663 0.38665 0.034 Uiso calc U . R 1 . .
C C56 0.2979(9) 0.1068(7) 0.4216(3) 0.029(2) Uani d . . . 1 . .
H H56 0.278697 0.068858 0.398179 0.035 Uiso calc U . R 1 . .
C C57 0.3153(9) 0.0697(7) 0.4617(4) 0.030(2) Uani d . . . 1 . .
H H57 0.305583 0.007323 0.466119 0.036 Uiso calc U . R 1 . .
C C58 0.3473(10) 0.1253(6) 0.4954(3) 0.031(2) Uani d . . . 1 . .
H H58 0.365043 0.100535 0.522684 0.037 Uiso calc U . R 1 . .
C C59 0.3535(9) 0.2179(7) 0.4890(3) 0.030(2) Uani d . . . 1 . .
C C60 0.3861(9) 0.2795(7) 0.5260(3) 0.031(2) Uani d . . . 1 . .
H H60 0.439187 0.246574 0.546052 0.037 Uiso calc U . R 1 . .
C C61 0.2735(10) 0.3063(7) 0.5504(4) 0.040(3) Uani d . . . 1 . .
H H61A 0.294717 0.336677 0.577123 0.06 Uiso calc U . R 1 . .
H H61B 0.227772 0.252528 0.556951 0.06 Uiso calc U . R 1 . .
H H61C 0.226647 0.346613 0.532463 0.06 Uiso calc U . R 1 . .
C C62 0.4725(11) 0.4246(8) 0.5406(4) 0.042(3) Uani d . . . 1 . .
H H62A 0.399228 0.456011 0.547082 0.063 Uiso calc U . R 1 . .
H H62B 0.530553 0.467442 0.529864 0.063 Uiso calc U . R 1 . .
H H62C 0.502299 0.395942 0.566662 0.063 Uiso calc U . R 1 . .
C C63 0.5679(9) 0.3239(8) 0.4930(4) 0.038(3) Uani d . . . 1 . .
H H63A 0.612485 0.301864 0.517677 0.057 Uiso calc U . R 1 . .
H H63B 0.610531 0.373426 0.479486 0.057 Uiso calc U . R 1 . .
H H63C 0.557794 0.275439 0.472107 0.057 Uiso calc U . R 1 . .
Cl Cl1 0.4302(3) 0.54161(17) 0.45650(10) 0.0403(7) Uani d . . . 1 . .
N N1 0.6949(6) 0.7579(5) 0.3292(3) 0.0245(17) Uani d . . . 1 . .
N N2 0.4505(8) 0.3559(5) 0.5076(3) 0.0273(19) Uani d . . . 1 . .
O O1 0.4772(6) 0.7108(5) 0.2835(2) 0.0274(14) Uani d . . . 1 . .
O O2 0.0821(6) 0.6184(5) 0.2707(2) 0.0307(16) Uani d . . . 1 . .
P P1 0.3225(2) 0.79274(16) 0.35532(8) 0.0205(5) Uani d . . . 1 . .
P P2 0.2980(2) 0.41852(16) 0.38082(8) 0.0227(5) Uani d . . . 1 . .
Pd Pd1 0.51446(6) 0.77984(5) 0.34090(2) 0.02070(14) Uani d . . . 1 . .
Pd Pd2 0.36466(7) 0.39115(5) 0.44834(2) 0.02456(16) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.385(13) ?
C1 C6 . 1.412(13) ?
C1 Pd1 . 1.991(10) ?
C2 C3 . 1.416(13) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(14) ?
C3 H3 . 0.95 ?
C4 C5 . 1.395(15) ?
C4 H4 . 0.95 ?
C5 C6 . 1.405(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.513(14) ?
C7 N1 . 1.517(13) ?
C7 C8 . 1.535(13) ?
C7 H7 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 N1 . 1.490(12) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 N1 . 1.485(12) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C12 O1 . 1.275(11) ?
C12 C20 . 1.388(13) ?
C12 C13 . 1.498(13) ?
C13 C14 . 1.378(14) ?
C13 C18 . 1.400(14) ?
C14 C15 . 1.398(14) ?
C14 H14 . 0.95 ?
C15 C16 . 1.393(15) ?
C15 H15 . 0.95 ?
C16 C17 . 1.383(15) ?
C16 H16 . 0.95 ?
C17 C18 . 1.379(13) ?
C17 H17 . 0.95 ?
C18 C19 . 1.510(14) ?
C19 O2 . 1.232(12) ?
C19 C20 . 1.445(13) ?
C20 C21 . 1.501(14) ?
C21 C22 . 1.553(13) ?
C21 P1 . 1.863(9) ?
C21 H21 . 1.0 ?
C22 C23 . 1.524(13) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.534(13) ?
C23 P2 . 1.874(10) ?
C23 H23 . 1.0 ?
C24 C25 . 1.383(14) ?
C24 C29 . 1.396(13) ?
C25 C26 . 1.400(15) ?
C25 H25 . 0.95 ?
C26 C27 . 1.388(16) ?
C26 H26 . 0.95 ?
C27 C28 . 1.393(16) ?
C27 H27 . 0.95 ?
C28 C29 . 1.386(14) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C35 . 1.386(13) ?
C30 C31 . 1.408(12) ?
C30 P1 . 1.803(9) ?
C31 C32 . 1.388(13) ?
C31 H31 . 0.95 ?
C32 C33 . 1.376(14) ?
C32 H32 . 0.95 ?
C33 C34 . 1.405(14) ?
C33 H33 . 0.95 ?
C34 C35 . 1.391(14) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C41 . 1.384(13) ?
C36 C37 . 1.394(13) ?
C36 P1 . 1.820(10) ?
C37 C38 . 1.398(14) ?
C37 H37 . 0.95 ?
C38 C39 . 1.381(14) ?
C38 H38 . 0.95 ?
C39 C40 . 1.372(15) ?
C39 H39 . 0.95 ?
C40 C41 . 1.394(13) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
C42 C43 . 1.398(15) ?
C42 C47 . 1.422(14) ?
C42 P2 . 1.820(11) ?
C43 C44 . 1.378(15) ?
C43 H43 . 0.95 ?
C44 C45 . 1.421(16) ?
C44 H44 . 0.95 ?
C45 C46 . 1.370(16) ?
C45 H45 . 0.95 ?
C46 C47 . 1.386(16) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 C49 . 1.381(14) ?
C48 C53 . 1.403(14) ?
C48 P2 . 1.843(10) ?
C49 C50 . 1.376(14) ?
C49 H49 . 0.95 ?
C50 C51 . 1.380(16) ?
C50 H50 . 0.95 ?
C51 C52 . 1.394(14) ?
C51 H51 . 0.95 ?
C52 C53 . 1.367(14) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 C59 . 1.406(13) ?
C54 C55 . 1.412(13) ?
C54 Pd2 . 2.027(9) ?
C55 C56 . 1.391(14) ?
C55 H55 . 0.95 ?
C56 C57 . 1.381(14) ?
C56 H56 . 0.95 ?
C57 C58 . 1.387(14) ?
C57 H57 . 0.95 ?
C58 C59 . 1.401(14) ?
C58 H58 . 0.95 ?
C59 C60 . 1.521(14) ?
C60 N2 . 1.474(13) ?
C60 C61 . 1.545(15) ?
C60 H60 . 1.0 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 N2 . 1.474(13) ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 N2 . 1.494(13) ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
Cl1 Pd2 . 2.384(3) ?
N1 Pd1 . 2.117(7) ?
N2 Pd2 . 2.154(8) ?
O1 Pd1 . 2.108(6) ?
P1 Pd1 . 2.244(3) ?
P2 Pd2 . 2.274(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.0(9) ?
C2 C1 Pd1 . . 128.5(8) ?
C6 C1 Pd1 . . 113.3(7) ?
C1 C2 C3 . . 122.0(10) ?
C1 C2 H2 . . 119.0 ?
C3 C2 H2 . . 119.0 ?
C4 C3 C2 . . 118.6(10) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 121.0(9) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C4 C5 C6 . . 119.4(10) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C5 C6 C1 . . 120.8(10) ?
C5 C6 C7 . . 122.0(9) ?
C1 C6 C7 . . 117.1(9) ?
C6 C7 N1 . . 106.6(7) ?
C6 C7 C8 . . 113.8(9) ?
N1 C7 C8 . . 113.8(8) ?
C6 C7 H7 . . 107.5 ?
N1 C7 H7 . . 107.5 ?
C8 C7 H7 . . 107.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 H9A . . 109.5 ?
N1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O1 C12 C20 . . 130.4(9) ?
O1 C12 C13 . . 120.8(9) ?
C20 C12 C13 . . 108.8(8) ?
C14 C13 C18 . . 122.1(9) ?
C14 C13 C12 . . 130.5(10) ?
C18 C13 C12 . . 107.4(8) ?
C13 C14 C15 . . 117.7(10) ?
C13 C14 H14 . . 121.1 ?
C15 C14 H14 . . 121.1 ?
C16 C15 C14 . . 120.7(10) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C17 C16 C15 . . 120.4(10) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C18 C17 C16 . . 119.8(10) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C13 . . 119.3(9) ?
C17 C18 C19 . . 132.9(9) ?
C13 C18 C19 . . 107.8(8) ?
O2 C19 C20 . . 128.8(10) ?
O2 C19 C18 . . 124.9(9) ?
C20 C19 C18 . . 106.3(8) ?
C12 C20 C19 . . 109.4(8) ?
C12 C20 C21 . . 127.0(8) ?
C19 C20 C21 . . 123.5(8) ?
C20 C21 C22 . . 112.5(8) ?
C20 C21 P1 . . 108.9(6) ?
C22 C21 P1 . . 108.3(6) ?
C20 C21 H21 . . 109.0 ?
C22 C21 H21 . . 109.0 ?
P1 C21 H21 . . 109.0 ?
C23 C22 C21 . . 109.7(8) ?
C23 C22 H22A . . 109.7 ?
C21 C22 H22A . . 109.7 ?
C23 C22 H22B . . 109.7 ?
C21 C22 H22B . . 109.7 ?
H22A C22 H22B . . 108.2 ?
C22 C23 C24 . . 111.7(8) ?
C22 C23 P2 . . 115.8(7) ?
C24 C23 P2 . . 112.3(7) ?
C22 C23 H23 . . 105.3 ?
C24 C23 H23 . . 105.3 ?
P2 C23 H23 . . 105.3 ?
C25 C24 C29 . . 119.1(9) ?
C25 C24 C23 . . 121.2(8) ?
C29 C24 C23 . . 119.7(9) ?
C24 C25 C26 . . 120.5(10) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C27 C26 C25 . . 119.4(10) ?
C27 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
C26 C27 C28 . . 120.9(10) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C29 C28 C27 . . 118.7(10) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
C28 C29 C24 . . 121.4(10) ?
C28 C29 H29 . . 119.3 ?
C24 C29 H29 . . 119.3 ?
C35 C30 C31 . . 117.1(8) ?
C35 C30 P1 . . 124.1(7) ?
C31 C30 P1 . . 118.8(7) ?
C32 C31 C30 . . 121.4(9) ?
C32 C31 H31 . . 119.3 ?
C30 C31 H31 . . 119.3 ?
C33 C32 C31 . . 121.2(9) ?
C33 C32 H32 . . 119.4 ?
C31 C32 H32 . . 119.4 ?
C32 C33 C34 . . 118.0(10) ?
C32 C33 H33 . . 121.0 ?
C34 C33 H33 . . 121.0 ?
C35 C34 C33 . . 120.7(9) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C30 C35 C34 . . 121.6(9) ?
C30 C35 H35 . . 119.2 ?
C34 C35 H35 . . 119.2 ?
C41 C36 C37 . . 119.1(9) ?
C41 C36 P1 . . 118.8(7) ?
C37 C36 P1 . . 121.5(7) ?
C36 C37 C38 . . 119.7(9) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C39 C38 C37 . . 120.5(10) ?
C39 C38 H38 . . 119.8 ?
C37 C38 H38 . . 119.8 ?
C40 C39 C38 . . 119.9(10) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C41 . . 120.1(9) ?
C39 C40 H40 . . 119.9 ?
C41 C40 H40 . . 119.9 ?
C36 C41 C40 . . 120.7(9) ?
C36 C41 H41 . . 119.7 ?
C40 C41 H41 . . 119.7 ?
C43 C42 C47 . . 117.0(10) ?
C43 C42 P2 . . 124.7(8) ?
C47 C42 P2 . . 118.3(8) ?
C44 C43 C42 . . 123.6(10) ?
C44 C43 H43 . . 118.2 ?
C42 C43 H43 . . 118.2 ?
C43 C44 C45 . . 118.0(10) ?
C43 C44 H44 . . 121.0 ?
C45 C44 H44 . . 121.0 ?
C46 C45 C44 . . 119.6(10) ?
C46 C45 H45 . . 120.2 ?
C44 C45 H45 . . 120.2 ?
C45 C46 C47 . . 122.1(11) ?
C45 C46 H46 . . 118.9 ?
C47 C46 H46 . . 118.9 ?
C46 C47 C42 . . 119.7(10) ?
C46 C47 H47 . . 120.2 ?
C42 C47 H47 . . 120.2 ?
C49 C48 C53 . . 118.6(10) ?
C49 C48 P2 . . 122.9(8) ?
C53 C48 P2 . . 118.1(8) ?
C50 C49 C48 . . 121.1(10) ?
C50 C49 H49 . . 119.5 ?
C48 C49 H49 . . 119.5 ?
C49 C50 C51 . . 120.1(10) ?
C49 C50 H50 . . 119.9 ?
C51 C50 H50 . . 119.9 ?
C50 C51 C52 . . 119.4(11) ?
C50 C51 H51 . . 120.3 ?
C52 C51 H51 . . 120.3 ?
C53 C52 C51 . . 120.4(11) ?
C53 C52 H52 . . 119.8 ?
C51 C52 H52 . . 119.8 ?
C52 C53 C48 . . 120.3(10) ?
C52 C53 H53 . . 119.8 ?
C48 C53 H53 . . 119.8 ?
C59 C54 C55 . . 116.1(8) ?
C59 C54 Pd2 . . 113.2(7) ?
C55 C54 Pd2 . . 130.5(7) ?
C56 C55 C54 . . 121.2(9) ?
C56 C55 H55 . . 119.4 ?
C54 C55 H55 . . 119.4 ?
C57 C56 C55 . . 121.5(10) ?
C57 C56 H56 . . 119.2 ?
C55 C56 H56 . . 119.2 ?
C56 C57 C58 . . 118.8(10) ?
C56 C57 H57 . . 120.6 ?
C58 C57 H57 . . 120.6 ?
C57 C58 C59 . . 119.9(10) ?
C57 C58 H58 . . 120.0 ?
C59 C58 H58 . . 120.0 ?
C58 C59 C54 . . 122.3(9) ?
C58 C59 C60 . . 120.3(9) ?
C54 C59 C60 . . 117.3(9) ?
N2 C60 C59 . . 107.3(8) ?
N2 C60 C61 . . 113.9(9) ?
C59 C60 C61 . . 109.0(9) ?
N2 C60 H60 . . 108.9 ?
C59 C60 H60 . . 108.9 ?
C61 C60 H60 . . 108.9 ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N2 C62 H62A . . 109.5 ?
N2 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
N2 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
N2 C63 H63A . . 109.5 ?
N2 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
N2 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C10 N1 C9 . . 108.9(8) ?
C10 N1 C7 . . 111.5(7) ?
C9 N1 C7 . . 110.1(8) ?
C10 N1 Pd1 . . 107.0(6) ?
C9 N1 Pd1 . . 113.0(6) ?
C7 N1 Pd1 . . 106.4(6) ?
C62 N2 C60 . . 110.7(8) ?
C62 N2 C63 . . 106.4(9) ?
C60 N2 C63 . . 108.5(8) ?
C62 N2 Pd2 . . 120.3(7) ?
C60 N2 Pd2 . . 107.2(6) ?
C63 N2 Pd2 . . 103.0(7) ?
C12 O1 Pd1 . . 128.3(6) ?
C30 P1 C36 . . 105.0(4) ?
C30 P1 C21 . . 104.7(4) ?
C36 P1 C21 . . 103.2(4) ?
C30 P1 Pd1 . . 114.3(3) ?
C36 P1 Pd1 . . 121.0(3) ?
C21 P1 Pd1 . . 107.0(3) ?
C42 P2 C48 . . 104.9(5) ?
C42 P2 C23 . . 103.2(4) ?
C48 P2 C23 . . 96.9(4) ?
C42 P2 Pd2 . . 107.6(3) ?
C48 P2 Pd2 . . 119.1(3) ?
C23 P2 Pd2 . . 122.9(3) ?
C1 Pd1 O1 . . 169.3(3) ?
C1 Pd1 N1 . . 82.0(4) ?
O1 Pd1 N1 . . 88.5(3) ?
C1 Pd1 P1 . . 99.0(3) ?
O1 Pd1 P1 . . 90.9(2) ?
N1 Pd1 P1 . . 175.7(2) ?
C54 Pd2 N2 . . 80.3(4) ?
C54 Pd2 P2 . . 97.2(3) ?
N2 Pd2 P2 . . 171.2(2) ?
C54 Pd2 Cl1 . . 169.3(3) ?
N2 Pd2 Cl1 . . 89.8(2) ?
P2 Pd2 Cl1 . . 91.93(9) ?

####################################################################### 
# 
# 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_leung1145m
_database_code_depnum_ccdc_archive 'CCDC 1938166'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 O2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         724.80

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   23.0930(5)
_cell_length_b                   8.8734(2)
_cell_length_c                   18.7652(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.3313(9)
_cell_angle_gamma                90
_cell_volume                     3670.66(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.4662
_cell_measurement_theta_max      30.4665
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520

_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            66108
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_full        31.52
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             12190
_reflns_number_gt                8365
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1163
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         12190
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.1945P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.54383(8) 0.3442(2) 0.17979(10) 0.0172(4) Uani d . . . 1 . .
H H1 0.537409 0.423597 0.144332 0.021 Uiso calc U . R 1 . .
C C2 0.51106(8) 0.2087(2) 0.16345(11) 0.0189(4) Uani d . . . 1 . .
H H2 0.481608 0.196357 0.11616 0.023 Uiso calc U . R 1 . .
C C3 0.52094(9) 0.0930(2) 0.21503(11) 0.0194(4) Uani d . . . 1 . .
H H3 0.498791 0.001748 0.202186 0.023 Uiso calc U . R 1 . .
C C4 0.56312(8) 0.1081(2) 0.28599(11) 0.0175(4) Uani d . . . 1 . .
H H4 0.569585 0.029313 0.321773 0.021 Uiso calc U . R 1 . .
C C5 0.59471(8) 0.2412(2) 0.30177(10) 0.0139(3) Uani d . . . 1 . .
C C6 0.58569(8) 0.3572(2) 0.24938(10) 0.0145(3) Uani d . . . 1 . .
C C7 0.62878(8) 0.4804(2) 0.28263(10) 0.0146(3) Uani d . . . 1 . .
C C8 0.66355(8) 0.44284(19) 0.35293(10) 0.0129(3) Uani d . . . 1 . .
C C9 0.64328(8) 0.2931(2) 0.37027(10) 0.0141(3) Uani d . . . 1 . .
C C10 0.71878(8) 0.51736(19) 0.40408(10) 0.0121(3) Uani d . . . 1 . .
H H10 0.730605 0.457156 0.451272 0.014 Uiso calc U . R 1 . .
C C11 0.77320(8) 0.51030(19) 0.37160(10) 0.0133(3) Uani d . . . 1 . .
H H11A 0.758425 0.522789 0.316716 0.016 Uiso calc U . R 1 . .
H H11B 0.80174 0.593562 0.392509 0.016 Uiso calc U . R 1 . .
C C12 0.80653(8) 0.35721(19) 0.39100(10) 0.0124(3) Uani d . . . 1 . .
H H12 0.775182 0.279987 0.391754 0.015 Uiso calc U . R 1 . .
C C13 0.85232(8) 0.3583(2) 0.46811(10) 0.0137(3) Uani d . . . 1 . .
C C14 0.84674(9) 0.2582(2) 0.52276(11) 0.0196(4) Uani d . . . 1 . .
H H14 0.814276 0.187837 0.511514 0.023 Uiso calc U . R 1 . .
C C15 0.88844(10) 0.2605(2) 0.59392(12) 0.0246(4) Uani d . . . 1 . .
H H15 0.884179 0.191711 0.630831 0.03 Uiso calc U . R 1 . .
C C16 0.93588(9) 0.3621(2) 0.61106(11) 0.0236(4) Uani d . . . 1 . .
H H16 0.964237 0.3632 0.659579 0.028 Uiso calc U . R 1 . .
C C17 0.94192(9) 0.4623(2) 0.55721(11) 0.0207(4) Uani d . . . 1 . .
H H17 0.974684 0.531812 0.56871 0.025 Uiso calc U . R 1 . .
C C18 0.90023(8) 0.4615(2) 0.48635(10) 0.0172(4) Uani d . . . 1 . .
H H18 0.904329 0.531851 0.449981 0.021 Uiso calc U . R 1 . .
C C19 0.87003(8) 0.11317(19) 0.34006(10) 0.0145(3) Uani d . . . 1 . .
C C20 0.92811(9) 0.0992(2) 0.39069(11) 0.0203(4) Uani d . . . 1 . .
H H20 0.949535 0.186463 0.413667 0.024 Uiso calc U . R 1 . .
C C21 0.95438(9) -0.0420(2) 0.40731(12) 0.0221(4) Uani d . . . 1 . .
H H21 0.994062 -0.050837 0.441148 0.027 Uiso calc U . R 1 . .
C C22 0.92336(9) -0.1700(2) 0.37510(12) 0.0206(4) Uani d . . . 1 . .
H H22 0.94174 -0.266245 0.386859 0.025 Uiso calc U . R 1 . .
C C23 0.86589(9) -0.1581(2) 0.32602(11) 0.0198(4) Uani d . . . 1 . .
H H23 0.844397 -0.246241 0.304378 0.024 Uiso calc U . R 1 . .
C C24 0.83918(9) -0.0168(2) 0.30804(11) 0.0175(4) Uani d . . . 1 . .
H H24 0.799659 -0.008925 0.273701 0.021 Uiso calc U . R 1 . .
C C25 0.77324(8) 0.2856(2) 0.23508(10) 0.0148(3) Uani d . . . 1 . .
C C26 0.72364(8) 0.1965(2) 0.23569(10) 0.0166(4) Uani d . . . 1 . .
H H26 0.723676 0.144375 0.279934 0.02 Uiso calc U . R 1 . .
C C27 0.67423(9) 0.1832(2) 0.17215(11) 0.0203(4) Uani d . . . 1 . .
H H27 0.641058 0.120253 0.17258 0.024 Uiso calc U . R 1 . .
C C28 0.67338(9) 0.2623(2) 0.10786(11) 0.0236(4) Uani d . . . 1 . .
H H28 0.63967 0.25295 0.064278 0.028 Uiso calc U . R 1 . .
C C29 0.72149(10) 0.3544(2) 0.10726(11) 0.0247(4) Uani d . . . 1 . .
H H29 0.720448 0.409593 0.063501 0.03 Uiso calc U . R 1 . .
C C30 0.77148(9) 0.3667(2) 0.17060(11) 0.0204(4) Uani d . . . 1 . .
H H30 0.804428 0.430265 0.169978 0.024 Uiso calc U . R 1 . .
C C31 0.64762(8) 0.7156(2) 0.47209(10) 0.0134(3) Uani d . . . 1 . .
C C32 0.62275(8) 0.8548(2) 0.48169(10) 0.0155(4) Uani d . . . 1 . .
H H32 0.636038 0.943916 0.463268 0.019 Uiso calc U . R 1 . .
C C33 0.57867(9) 0.8630(2) 0.51810(11) 0.0172(4) Uani d . . . 1 . .
H H33 0.562665 0.958594 0.525124 0.021 Uiso calc U . R 1 . .
C C34 0.55730(8) 0.7342(2) 0.54465(10) 0.0155(4) Uani d . . . 1 . .
C C35 0.58212(8) 0.5957(2) 0.53414(10) 0.0158(4) Uani d . . . 1 . .
H H35 0.568029 0.506434 0.551468 0.019 Uiso calc U . R 1 . .
C C36 0.62700(8) 0.5856(2) 0.49888(10) 0.0158(4) Uani d . . . 1 . .
H H36 0.643695 0.490238 0.492977 0.019 Uiso calc U . R 1 . .
C C37 0.50960(9) 0.7442(2) 0.58460(12) 0.0208(4) Uani d . . . 1 . .
H H37A 0.487742 0.6482 0.579621 0.031 Uiso calc U . R 1 . .
H H37B 0.481005 0.825104 0.562564 0.031 Uiso calc U . R 1 . .
H H37C 0.52907 0.765633 0.637578 0.031 Uiso calc U . R 1 . .
C C38 0.77718(8) 0.7465(2) 0.50657(10) 0.0147(3) Uani d . . . 1 . .
C C39 0.82031(9) 0.8501(2) 0.49966(11) 0.0182(4) Uani d . . . 1 . .
H H39 0.812986 0.909643 0.455789 0.022 Uiso calc U . R 1 . .
C C40 0.87412(9) 0.8664(2) 0.55701(11) 0.0213(4) Uani d . . . 1 . .
H H40 0.903069 0.938532 0.552029 0.026 Uiso calc U . R 1 . .
C C41 0.88673(9) 0.7797(2) 0.62165(11) 0.0188(4) Uani d . . . 1 . .
C C42 0.84309(9) 0.6759(2) 0.62755(11) 0.0212(4) Uani d . . . 1 . .
H H42 0.850677 0.615253 0.671097 0.025 Uiso calc U . R 1 . .
C C43 0.78891(9) 0.6594(2) 0.57121(11) 0.0208(4) Uani d . . . 1 . .
H H43 0.759644 0.588593 0.576577 0.025 Uiso calc U . R 1 . .
C C44 0.94585(9) 0.7938(3) 0.68233(12) 0.0252(4) Uani d . . . 1 . .
H H44A 0.97543 0.723682 0.672648 0.038 Uiso calc U . R 1 . .
H H44B 0.939708 0.769685 0.730537 0.038 Uiso calc U . R 1 . .
H H44C 0.961034 0.897144 0.683466 0.038 Uiso calc U . R 1 . .
O O1 0.62835(7) 0.60163(15) 0.24126(7) 0.0211(3) Uani d . . . 1 . .
H H1A 0.649149 0.669929 0.267962 0.032 Uiso calc U . R 1 . .
O O2 0.66207(6) 0.22485(14) 0.42905(7) 0.0190(3) Uani d . . . 1 . .
P P1 0.83962(2) 0.30186(5) 0.31629(3) 0.01220(10) Uani d . . . 1 . .
P P2 0.70902(2) 0.71251(5) 0.43067(3) 0.01228(9) Uani d . . . 1 . .
S S1 0.90014(2) 0.44075(5) 0.30027(3) 0.01677(10) Uani d . . . 1 . .
S S2 0.69751(2) 0.85478(5) 0.34698(3) 0.01685(10) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.379(2) ?
C1 C2 . 1.405(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.382(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.403(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.374(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(3) ?
C5 C9 . 1.504(2) ?
C6 C7 . 1.484(2) ?
C7 O1 . 1.325(2) ?
C7 C8 . 1.366(2) ?
C8 C9 . 1.477(2) ?
C8 C10 . 1.502(2) ?
C9 O2 . 1.219(2) ?
C10 C11 . 1.553(3) ?
C10 P2 . 1.8345(17) ?
C10 H10 . 1.0 ?
C11 C12 . 1.550(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.517(2) ?
C12 P1 . 1.8516(18) ?
C12 H12 . 1.0 ?
C13 C14 . 1.391(3) ?
C13 C18 . 1.398(3) ?
C14 C15 . 1.395(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.381(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.384(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.394(3) ?
C19 C20 . 1.399(3) ?
C19 P1 . 1.8191(18) ?
C20 C21 . 1.387(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.376(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.394(3) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.395(3) ?
C25 C30 . 1.398(3) ?
C25 P1 . 1.8168(18) ?
C26 C27 . 1.388(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.391(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.382(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.393(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C36 . 1.397(3) ?
C31 C32 . 1.396(2) ?
C31 P2 . 1.8089(19) ?
C32 C33 . 1.386(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.395(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.394(3) ?
C34 C37 . 1.508(3) ?
C35 C36 . 1.389(3) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.389(3) ?
C38 C43 . 1.395(3) ?
C38 P2 . 1.8058(18) ?
C39 C40 . 1.388(3) ?
C39 H39 . 0.95 ?
C40 C41 . 1.392(3) ?
C40 H40 . 0.95 ?
C41 C42 . 1.394(3) ?
C41 C44 . 1.500(3) ?
C42 C43 . 1.384(3) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
O1 H1A . 0.84 ?
P1 S1 . 1.9528(6) ?
P2 S2 . 1.9703(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 117.29(17) ?
C6 C1 H1 . . 121.4 ?
C2 C1 H1 . . 121.4 ?
C3 C2 C1 . . 121.11(17) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C2 C3 C4 . . 121.14(18) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 117.44(18) ?
C5 C4 H4 . . 121.3 ?
C3 C4 H4 . . 121.3 ?
C4 C5 C6 . . 121.61(17) ?
C4 C5 C9 . . 131.30(17) ?
C6 C5 C9 . . 107.07(15) ?
C1 C6 C5 . . 121.39(17) ?
C1 C6 C7 . . 130.77(17) ?
C5 C6 C7 . . 107.81(15) ?
O1 C7 C8 . . 131.57(17) ?
O1 C7 C6 . . 117.67(15) ?
C8 C7 C6 . . 110.75(16) ?
C7 C8 C9 . . 107.36(15) ?
C7 C8 C10 . . 130.77(16) ?
C9 C8 C10 . . 121.32(15) ?
O2 C9 C8 . . 126.54(16) ?
O2 C9 C5 . . 126.53(17) ?
C8 C9 C5 . . 106.93(15) ?
C8 C10 C11 . . 111.34(14) ?
C8 C10 P2 . . 116.08(12) ?
C11 C10 P2 . . 108.91(12) ?
C8 C10 H10 . . 106.7 ?
C11 C10 H10 . . 106.7 ?
P2 C10 H10 . . 106.7 ?
C12 C11 C10 . . 110.27(14) ?
C12 C11 H11A . . 109.6 ?
C10 C11 H11A . . 109.6 ?
C12 C11 H11B . . 109.6 ?
C10 C11 H11B . . 109.6 ?
H11A C11 H11B . . 108.1 ?
C13 C12 C11 . . 112.01(14) ?
C13 C12 P1 . . 113.36(12) ?
C11 C12 P1 . . 110.04(12) ?
C13 C12 H12 . . 107.0 ?
C11 C12 H12 . . 107.0 ?
P1 C12 H12 . . 107.0 ?
C14 C13 C18 . . 118.56(17) ?
C14 C13 C12 . . 120.52(16) ?
C18 C13 C12 . . 120.90(16) ?
C13 C14 C15 . . 120.50(19) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C16 C15 C14 . . 120.40(19) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 119.66(18) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.25(19) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C17 C18 C13 . . 120.62(18) ?
C17 C18 H18 . . 119.7 ?
C13 C18 H18 . . 119.7 ?
C24 C19 C20 . . 118.89(16) ?
C24 C19 P1 . . 123.03(14) ?
C20 C19 P1 . . 118.03(14) ?
C21 C20 C19 . . 119.94(18) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.62(18) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C23 C22 C21 . . 120.05(18) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.00(18) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C19 C24 C23 . . 120.49(17) ?
C19 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C26 C25 C30 . . 119.12(17) ?
C26 C25 P1 . . 121.85(14) ?
C30 C25 P1 . . 119.02(14) ?
C27 C26 C25 . . 120.52(18) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C28 . . 119.86(19) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C29 C28 C27 . . 120.13(18) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C30 . . 120.20(19) ?
C28 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
C29 C30 C25 . . 120.10(19) ?
C29 C30 H30 . . 119.9 ?
C25 C30 H30 . . 119.9 ?
C36 C31 C32 . . 119.10(17) ?
C36 C31 P2 . . 122.48(14) ?
C32 C31 P2 . . 118.29(14) ?
C33 C32 C31 . . 120.04(17) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 121.52(17) ?
C32 C33 H33 . . 119.2 ?
C34 C33 H33 . . 119.2 ?
C35 C34 C33 . . 117.87(17) ?
C35 C34 C37 . . 120.92(17) ?
C33 C34 C37 . . 121.20(16) ?
C36 C35 C34 . . 121.40(17) ?
C36 C35 H35 . . 119.3 ?
C34 C35 H35 . . 119.3 ?
C35 C36 C31 . . 120.05(17) ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
C34 C37 H37A . . 109.5 ?
C34 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C34 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C43 . . 119.25(17) ?
C39 C38 P2 . . 121.18(14) ?
C43 C38 P2 . . 119.40(14) ?
C40 C39 C38 . . 119.85(18) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C41 . . 121.64(18) ?
C39 C40 H40 . . 119.2 ?
C41 C40 H40 . . 119.2 ?
C40 C41 C42 . . 117.78(17) ?
C40 C41 C44 . . 121.48(18) ?
C42 C41 C44 . . 120.72(19) ?
C43 C42 C41 . . 121.29(19) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C38 . . 120.19(18) ?
C42 C43 H43 . . 119.9 ?
C38 C43 H43 . . 119.9 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C7 O1 H1A . . 109.5 ?
C25 P1 C19 . . 107.49(8) ?
C25 P1 C12 . . 102.76(8) ?
C19 P1 C12 . . 105.94(8) ?
C25 P1 S1 . . 112.62(7) ?
C19 P1 S1 . . 112.14(6) ?
C12 P1 S1 . . 115.14(6) ?
C38 P2 C31 . . 105.62(8) ?
C38 P2 C10 . . 102.92(8) ?
C31 P2 C10 . . 107.85(8) ?
C38 P2 S2 . . 113.61(6) ?
C31 P2 S2 . . 113.32(6) ?
C10 P2 S2 . . 112.73(6) ?

####################################################################### 
# 
# 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_leung1123m
_database_code_depnum_ccdc_archive 'CCDC 1938164'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H49 N O4 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         920.26
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8394(11)
_cell_length_b                   20.038(3)
_cell_length_c                   22.336(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4403.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.7361
_cell_measurement_theta_max      29.2981
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904

_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            40416
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_full        30.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             13300
_reflns_number_gt                10960
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0896
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         13300
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.7791P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3968 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(13)

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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3204(4) 0.6346(2) 0.54493(19) 0.0202(8) Uani d . . . 1 . .
C C2 0.3658(4) 0.6288(2) 0.4861(2) 0.0250(10) Uani d . . . 1 . .
H H2 0.436068 0.598028 0.476684 0.03 Uiso calc U . R 1 . .
C C3 0.3082(5) 0.6680(2) 0.4408(2) 0.0302(10) Uani d . . . 1 . .
H H3 0.340002 0.663945 0.400819 0.036 Uiso calc U . R 1 . .
C C4 0.2040(5) 0.7131(3) 0.4542(2) 0.0372(12) Uani d . . . 1 . .
H H4 0.164709 0.7394 0.423322 0.045 Uiso calc U . R 1 . .
C C5 0.1585(5) 0.7194(2) 0.5125(2) 0.0343(11) Uani d . . . 1 . .
H H5 0.087697 0.749938 0.521658 0.041 Uiso calc U . R 1 . .
C C6 0.2165(4) 0.6808(2) 0.5580(2) 0.0248(9) Uani d . . . 1 . .
C C7 0.1713(4) 0.6863(2) 0.6230(2) 0.0283(10) Uani d . . . 1 . .
H H7 0.107902 0.648293 0.630818 0.034 Uiso calc U . R 1 . .
C C8 0.0948(5) 0.7503(2) 0.6383(2) 0.0391(12) Uani d . . . 1 . .
H H8A 0.084984 0.753937 0.681838 0.059 Uiso calc U . R 1 . .
H H8B 0.0046 0.749242 0.619696 0.059 Uiso calc U . R 1 . .
H H8C 0.145616 0.788845 0.623194 0.059 Uiso calc U . R 1 . .
C C9 0.2607(6) 0.6599(3) 0.7230(2) 0.0484(15) Uani d . . . 1 . .
H H9A 0.343665 0.649526 0.745379 0.073 Uiso calc U . R 1 . .
H H9B 0.198607 0.621747 0.724664 0.073 Uiso calc U . R 1 . .
H H9C 0.216567 0.699086 0.740695 0.073 Uiso calc U . R 1 . .
C C10 0.3906(5) 0.7321(2) 0.6591(2) 0.0393(12) Uani d . . . 1 . .
H H10A 0.403939 0.74738 0.617866 0.059 Uiso calc U . R 1 . .
H H10B 0.478143 0.718581 0.676152 0.059 Uiso calc U . R 1 . .
H H10C 0.352031 0.768419 0.68309 0.059 Uiso calc U . R 1 . .
C C11 0.5228(4) 0.5141(2) 0.72293(18) 0.0212(9) Uani d . . . 1 . .
C C12 0.5711(4) 0.5099(2) 0.78648(18) 0.0233(9) Uani d . . . 1 . .
C C13 0.5837(5) 0.5585(2) 0.8297(2) 0.0336(11) Uani d . . . 1 . .
H H13 0.563447 0.603873 0.821405 0.04 Uiso calc U . R 1 . .
C C14 0.6280(5) 0.5379(2) 0.8869(2) 0.0376(12) Uani d . . . 1 . .
H H14 0.639493 0.570204 0.917611 0.045 Uiso calc U . R 1 . .
C C15 0.6546(6) 0.4723(3) 0.8987(2) 0.0384(12) Uani d . . . 1 . .
H H15 0.680963 0.459525 0.937934 0.046 Uiso calc U . R 1 . .
C C16 0.6438(5) 0.4234(2) 0.8539(2) 0.0322(11) Uani d . . . 1 . .
H H16 0.663685 0.377928 0.861958 0.039 Uiso calc U . R 1 . .
C C17 0.6031(5) 0.4439(2) 0.79759(18) 0.0230(8) Uani d . . . 1 . .
C C18 0.5836(4) 0.4057(2) 0.73988(17) 0.0213(8) Uani d . . . 1 . .
C C19 0.5300(4) 0.4516(2) 0.69672(18) 0.0169(8) Uani d . . . 1 . .
C C20 0.4781(4) 0.43333(19) 0.63559(17) 0.0162(8) Uani d . . . 1 . .
H H20 0.53066 0.393767 0.62115 0.019 Uiso calc U . R 1 . .
C C21 0.3250(4) 0.4137(2) 0.63782(17) 0.0176(8) Uani d . . . 1 . .
H H21A 0.275844 0.444202 0.665121 0.021 Uiso calc U . R 1 . .
H H21B 0.284688 0.418029 0.597403 0.021 Uiso calc U . R 1 . .
C C22 0.3092(4) 0.34078(19) 0.66010(18) 0.0170(8) Uani d . . . 1 . .
H H22 0.377047 0.333855 0.692856 0.02 Uiso calc U . R 1 . .
C C23 0.3388(4) 0.28977(19) 0.6119(2) 0.0198(8) Uani d . . . 1 . .
C C24 0.2593(5) 0.2847(2) 0.5600(2) 0.0248(9) Uani d . . . 1 . .
H H24 0.182417 0.312867 0.555403 0.03 Uiso calc U . R 1 . .
C C25 0.2907(5) 0.2393(2) 0.5153(2) 0.0297(11) Uani d . . . 1 . .
H H25 0.234485 0.235811 0.4809 0.036 Uiso calc U . R 1 . .
C C26 0.4039(6) 0.1991(2) 0.5209(2) 0.0350(11) Uani d . . . 1 . .
H H26 0.427307 0.168671 0.489933 0.042 Uiso calc U . R 1 . .
C C27 0.4828(5) 0.2033(2) 0.5718(3) 0.0398(13) Uani d . . . 1 . .
H H27 0.560229 0.175391 0.575956 0.048 Uiso calc U . R 1 . .
C C28 0.4504(4) 0.2480(2) 0.6171(3) 0.0292(10) Uani d . . . 1 . .
H H28 0.505321 0.249996 0.652003 0.035 Uiso calc U . R 1 . .
C C29 0.1519(4) 0.2452(2) 0.72704(19) 0.0201(8) Uani d . . . 1 . .
C C30 0.0692(5) 0.1943(2) 0.7059(2) 0.0275(10) Uani d . . . 1 . .
H H30 0.00712 0.202699 0.674237 0.033 Uiso calc U . R 1 . .
C C31 0.0771(6) 0.1312(2) 0.7310(2) 0.0391(13) Uani d . . . 1 . .
H H31 0.021418 0.096445 0.715748 0.047 Uiso calc U . R 1 . .
C C32 0.1645(5) 0.1182(2) 0.7778(2) 0.0342(11) Uani d . . . 1 . .
H H32 0.168634 0.074847 0.794991 0.041 Uiso calc U . R 1 . .
C C33 0.2462(5) 0.1690(2) 0.7994(2) 0.0334(11) Uani d . . . 1 . .
H H33 0.306745 0.160596 0.831694 0.04 Uiso calc U . R 1 . .
C C34 0.2401(5) 0.2322(2) 0.7741(2) 0.0300(10) Uani d . . . 1 . .
H H34 0.296621 0.266776 0.789152 0.036 Uiso calc U . R 1 . .
C C35 0.1198(4) 0.3864(2) 0.75117(18) 0.0212(9) Uani d . . . 1 . .
C C36 -0.0099(4) 0.4118(2) 0.7608(2) 0.0272(9) Uani d . . . 1 . .
H H36 -0.083261 0.397991 0.7361 0.033 Uiso calc U . R 1 . .
C C37 -0.0321(5) 0.4575(2) 0.8065(2) 0.0337(11) Uani d . . . 1 . .
H H37 -0.121043 0.474331 0.813335 0.04 Uiso calc U . R 1 . .
C C38 0.0734(5) 0.4784(2) 0.8420(2) 0.0294(10) Uani d . . . 1 . .
H H38 0.057053 0.509546 0.873213 0.035 Uiso calc U . R 1 . .
C C39 0.2032(5) 0.4546(2) 0.8326(2) 0.0272(10) Uani d . . . 1 . .
H H39 0.275948 0.469463 0.857156 0.033 Uiso calc U . R 1 . .
C C40 0.2274(4) 0.4090(3) 0.78735(18) 0.0243(9) Uani d . . . 1 . .
H H40 0.316921 0.392841 0.78069 0.029 Uiso calc U . R 1 . .
C C41 0.4489(4) 0.4586(2) 0.51249(18) 0.0166(8) Uani d . . . 1 . .
C C42 0.3156(4) 0.4655(2) 0.49152(18) 0.0184(8) Uani d . . . 1 . .
H H42 0.258269 0.499016 0.507834 0.022 Uiso calc U . R 1 . .
C C43 0.2669(4) 0.4235(2) 0.44693(19) 0.0234(9) Uani d . . . 1 . .
H H43 0.176766 0.428864 0.432486 0.028 Uiso calc U . R 1 . .
C C44 0.3490(5) 0.3739(2) 0.42344(19) 0.0223(9) Uani d . . . 1 . .
H H44 0.314449 0.344573 0.393713 0.027 Uiso calc U . R 1 . .
C C45 0.4813(5) 0.3673(2) 0.44334(19) 0.0235(9) Uani d . . . 1 . .
H H45 0.538296 0.333811 0.426653 0.028 Uiso calc U . R 1 . .
C C46 0.5314(4) 0.4093(2) 0.48767(17) 0.0197(8) Uani d . . . 1 . .
H H46 0.622483 0.404439 0.501109 0.024 Uiso calc U . R 1 . .
C C47 0.6842(4) 0.5149(2) 0.57562(17) 0.0174(8) Uani d . . . 1 . .
C C48 0.7300(4) 0.5779(2) 0.55806(18) 0.0215(9) Uani d . . . 1 . .
H H48 0.666033 0.611943 0.548909 0.026 Uiso calc U . R 1 . .
C C49 0.8683(4) 0.5912(2) 0.55386(19) 0.0278(9) Uani d . . . 1 . .
H H49 0.898603 0.634141 0.54171 0.033 Uiso calc U . R 1 . .
C C50 0.9614(5) 0.5420(3) 0.5674(2) 0.0307(11) Uani d . . . 1 . .
H H50 1.055838 0.551197 0.564204 0.037 Uiso calc U . R 1 . .
C C51 0.9184(4) 0.4794(2) 0.5855(2) 0.0289(10) Uani d . . . 1 . .
H H51 0.983221 0.445865 0.59495 0.035 Uiso calc U . R 1 . .
C C52 0.7794(4) 0.4655(2) 0.5898(2) 0.0240(9) Uani d . . . 1 . .
H H52 0.749747 0.42257 0.602276 0.029 Uiso calc U . R 1 . .
N N1 0.2960(4) 0.67431(18) 0.65951(17) 0.0262(8) Uani d . . . 1 . .
O O1 0.4793(4) 0.56943(14) 0.70238(14) 0.0303(8) Uani d . . . 1 . .
O O2 0.6106(4) 0.34526(14) 0.73367(13) 0.0286(7) Uani d . . . 1 . .
O O3 0.0266(3) 0.33047(16) 0.64713(13) 0.0271(7) Uani d . . . 1 . .
O O4 0.7655(4) 0.2851(2) 0.63800(18) 0.0497(11) Uani d . . D 1 . .
H H1O 0.864(5) 0.302(3) 0.641(3) 0.08(2) Uiso d . . D 1 . .
H H2O 0.720(6) 0.311(3) 0.671(2) 0.063(19) Uiso d . . D 1 . .
P P1 0.50090(10) 0.50152(5) 0.58078(5) 0.0148(2) Uani d . . . 1 . .
P P2 0.14081(10) 0.32632(5) 0.69192(5) 0.0191(2) Uani d . . . 1 . .
Pd Pd1 0.39721(3) 0.59261(2) 0.61826(2) 0.01676(7) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.392(6) ?
C1 C6 . 1.411(6) ?
C1 Pd1 . 1.990(4) ?
C2 C3 . 1.402(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.399(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.398(6) ?
C5 H5 . 0.95 ?
C6 C7 . 1.522(7) ?
C7 N1 . 1.493(6) ?
C7 C8 . 1.525(6) ?
C7 H7 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 N1 . 1.488(6) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 N1 . 1.485(6) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 O1 . 1.274(5) ?
C11 C19 . 1.385(6) ?
C11 C12 . 1.499(6) ?
C12 C13 . 1.377(6) ?
C12 C17 . 1.381(6) ?
C13 C14 . 1.410(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.366(7) ?
C14 H14 . 0.95 ?
C15 C16 . 1.405(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.381(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.511(6) ?
C18 O2 . 1.248(5) ?
C18 C19 . 1.432(6) ?
C19 C20 . 1.503(5) ?
C20 C21 . 1.558(5) ?
C20 P1 . 1.848(4) ?
C20 H20 . 1.0 ?
C21 C22 . 1.551(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.513(6) ?
C22 P2 . 1.826(4) ?
C22 H22 . 1.0 ?
C23 C28 . 1.385(6) ?
C23 C24 . 1.402(6) ?
C24 C25 . 1.385(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.380(7) ?
C25 H25 . 0.95 ?
C26 C27 . 1.380(7) ?
C26 H26 . 0.95 ?
C27 C28 . 1.387(7) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.387(6) ?
C29 C34 . 1.389(6) ?
C29 P2 . 1.809(4) ?
C30 C31 . 1.384(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.379(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(7) ?
C32 H32 . 0.95 ?
C33 C34 . 1.387(6) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C36 . 1.391(6) ?
C35 C40 . 1.407(6) ?
C35 P2 . 1.801(4) ?
C36 C37 . 1.388(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.371(7) ?
C37 H37 . 0.95 ?
C38 C39 . 1.380(6) ?
C38 H38 . 0.95 ?
C39 C40 . 1.383(6) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C46 . 1.393(6) ?
C41 C42 . 1.400(5) ?
C41 P1 . 1.824(4) ?
C42 C43 . 1.389(6) ?
C42 H42 . 0.95 ?
C43 C44 . 1.383(6) ?
C43 H43 . 0.95 ?
C44 C45 . 1.383(6) ?
C44 H44 . 0.95 ?
C45 C46 . 1.391(6) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.396(6) ?
C47 C52 . 1.400(6) ?
C47 P1 . 1.827(4) ?
C48 C49 . 1.390(6) ?
C48 H48 . 0.95 ?
C49 C50 . 1.379(7) ?
C49 H49 . 0.95 ?
C50 C51 . 1.385(7) ?
C50 H50 . 0.95 ?
C51 C52 . 1.398(6) ?
C51 H51 . 0.95 ?
C52 H52 . 0.95 ?
N1 Pd1 . 2.126(4) ?
O1 Pd1 . 2.098(3) ?
O3 P2 . 1.507(3) ?
O4 H1O . 1.03(4) ?
O4 H2O . 1.01(4) ?
P1 Pd1 . 2.2524(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.9(4) ?
C2 C1 Pd1 . . 128.3(3) ?
C6 C1 Pd1 . . 112.5(3) ?
C1 C2 C3 . . 120.3(4) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 C2 . . 120.3(4) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 119.8(4) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.2(5) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 120.5(4) ?
C5 C6 C7 . . 122.3(4) ?
C1 C6 C7 . . 117.2(4) ?
N1 C7 C6 . . 105.6(3) ?
N1 C7 C8 . . 114.7(4) ?
C6 C7 C8 . . 114.8(4) ?
N1 C7 H7 . . 107.1 ?
C6 C7 H7 . . 107.1 ?
C8 C7 H7 . . 107.1 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 H9A . . 109.5 ?
N1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O1 C11 C19 . . 130.7(4) ?
O1 C11 C12 . . 119.8(4) ?
C19 C11 C12 . . 109.4(4) ?
C13 C12 C17 . . 122.0(4) ?
C13 C12 C11 . . 130.7(4) ?
C17 C12 C11 . . 107.2(4) ?
C12 C13 C14 . . 117.2(4) ?
C12 C13 H13 . . 121.4 ?
C14 C13 H13 . . 121.4 ?
C15 C14 C13 . . 121.0(5) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 121.3(4) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C17 C16 C15 . . 117.6(4) ?
C17 C16 H16 . . 121.2 ?
C15 C16 H16 . . 121.2 ?
C16 C17 C12 . . 120.9(4) ?
C16 C17 C18 . . 131.5(4) ?
C12 C17 C18 . . 107.6(4) ?
O2 C18 C19 . . 128.8(4) ?
O2 C18 C17 . . 124.0(4) ?
C19 C18 C17 . . 107.2(4) ?
C11 C19 C18 . . 108.3(4) ?
C11 C19 C20 . . 125.9(4) ?
C18 C19 C20 . . 125.5(4) ?
C19 C20 C21 . . 111.2(3) ?
C19 C20 P1 . . 112.4(3) ?
C21 C20 P1 . . 109.0(3) ?
C19 C20 H20 . . 108.0 ?
C21 C20 H20 . . 108.0 ?
P1 C20 H20 . . 108.0 ?
C22 C21 C20 . . 110.2(3) ?
C22 C21 H21A . . 109.6 ?
C20 C21 H21A . . 109.6 ?
C22 C21 H21B . . 109.6 ?
C20 C21 H21B . . 109.6 ?
H21A C21 H21B . . 108.1 ?
C23 C22 C21 . . 112.9(3) ?
C23 C22 P2 . . 110.1(3) ?
C21 C22 P2 . . 111.4(3) ?
C23 C22 H22 . . 107.4 ?
C21 C22 H22 . . 107.4 ?
P2 C22 H22 . . 107.4 ?
C28 C23 C24 . . 117.9(4) ?
C28 C23 C22 . . 120.1(4) ?
C24 C23 C22 . . 122.0(4) ?
C25 C24 C23 . . 121.3(4) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C26 C25 C24 . . 119.9(5) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 119.5(4) ?
C25 C26 H26 . . 120.3 ?
C27 C26 H26 . . 120.3 ?
C26 C27 C28 . . 120.7(5) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C23 C28 C27 . . 120.7(5) ?
C23 C28 H28 . . 119.6 ?
C27 C28 H28 . . 119.6 ?
C30 C29 C34 . . 119.1(4) ?
C30 C29 P2 . . 118.6(3) ?
C34 C29 P2 . . 122.3(3) ?
C31 C30 C29 . . 120.0(4) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C32 C31 C30 . . 121.0(4) ?
C32 C31 H31 . . 119.5 ?
C30 C31 H31 . . 119.5 ?
C31 C32 C33 . . 119.1(4) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
C32 C33 C34 . . 120.3(5) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
C33 C34 C29 . . 120.4(4) ?
C33 C34 H34 . . 119.8 ?
C29 C34 H34 . . 119.8 ?
C36 C35 C40 . . 118.9(4) ?
C36 C35 P2 . . 117.7(3) ?
C40 C35 P2 . . 123.4(3) ?
C37 C36 C35 . . 120.0(4) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C38 C37 C36 . . 120.4(4) ?
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
C37 C38 C39 . . 120.5(4) ?
C37 C38 H38 . . 119.8 ?
C39 C38 H38 . . 119.8 ?
C40 C39 C38 . . 119.9(4) ?
C40 C39 H39 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C39 C40 C35 . . 120.2(4) ?
C39 C40 H40 . . 119.9 ?
C35 C40 H40 . . 119.9 ?
C46 C41 C42 . . 118.9(4) ?
C46 C41 P1 . . 120.2(3) ?
C42 C41 P1 . . 119.7(3) ?
C43 C42 C41 . . 120.2(4) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.4(4) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C45 C44 C43 . . 119.8(4) ?
C45 C44 H44 . . 120.1 ?
C43 C44 H44 . . 120.1 ?
C44 C45 C46 . . 120.3(4) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C41 C46 C45 . . 120.4(4) ?
C41 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C48 C47 C52 . . 119.2(4) ?
C48 C47 P1 . . 118.0(3) ?
C52 C47 P1 . . 122.8(3) ?
C49 C48 C47 . . 120.5(4) ?
C49 C48 H48 . . 119.7 ?
C47 C48 H48 . . 119.7 ?
C50 C49 C48 . . 119.9(4) ?
C50 C49 H49 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
C49 C50 C51 . . 120.6(4) ?
C49 C50 H50 . . 119.7 ?
C51 C50 H50 . . 119.7 ?
C50 C51 C52 . . 119.9(4) ?
C50 C51 H51 . . 120.0 ?
C52 C51 H51 . . 120.0 ?
C51 C52 C47 . . 119.9(4) ?
C51 C52 H52 . . 120.1 ?
C47 C52 H52 . . 120.1 ?
C10 N1 C9 . . 107.6(4) ?
C10 N1 C7 . . 112.7(4) ?
C9 N1 C7 . . 111.1(4) ?
C10 N1 Pd1 . . 107.7(3) ?
C9 N1 Pd1 . . 111.9(3) ?
C7 N1 Pd1 . . 105.8(3) ?
C11 O1 Pd1 . . 130.1(3) ?
H1O O4 H2O . . 101.(5) ?
C41 P1 C47 . . 107.06(18) ?
C41 P1 C20 . . 99.86(18) ?
C47 P1 C20 . . 105.69(18) ?
C41 P1 Pd1 . . 124.46(13) ?
C47 P1 Pd1 . . 110.57(13) ?
C20 P1 Pd1 . . 107.34(13) ?
O3 P2 C35 . . 111.42(19) ?
O3 P2 C29 . . 112.48(19) ?
C35 P2 C29 . . 106.81(19) ?
O3 P2 C22 . . 114.18(18) ?
C35 P2 C22 . . 106.51(19) ?
C29 P2 C22 . . 104.88(19) ?
C1 Pd1 O1 . . 167.70(14) ?
C1 Pd1 N1 . . 81.57(16) ?
O1 Pd1 N1 . . 87.86(13) ?
C1 Pd1 P1 . . 102.05(12) ?
O1 Pd1 P1 . . 88.79(9) ?
N1 Pd1 P1 . . 175.68(11) ?

####################################################################### 
# 
# 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_leung1004m
_database_code_depnum_ccdc_archive 'CCDC 1938165'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 O2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         696.75

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7505(4)
_cell_length_b                   20.8649(11)
_cell_length_c                   19.0714(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.892(2)
_cell_angle_gamma                90
_cell_volume                     3477.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.5267
_cell_measurement_theta_max      26.9526
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            33224
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             8304
_reflns_number_gt                4906
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1423
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         8304
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+3.5060P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3808(3) 0.67605(15) 0.83153(17) 0.0208(7) Uani d . . . 1 . .
C C2 0.4142(4) 0.73476(15) 0.87532(17) 0.0232(7) Uani d . . . 1 . .
C C3 0.3761(4) 0.75020(17) 0.94204(18) 0.0305(8) Uani d . . . 1 . .
H H3 0.313877 0.722716 0.968237 0.037 Uiso calc U . R 1 . .
C C4 0.4327(4) 0.80833(18) 0.9702(2) 0.0373(9) Uani d . . . 1 . .
H H4 0.408635 0.820639 1.01636 0.045 Uiso calc U . R 1 . .
C C5 0.5224(4) 0.84729(17) 0.9316(2) 0.0343(9) Uani d . . . 1 . .
H H5 0.561116 0.88589 0.952086 0.041 Uiso calc U . R 1 . .
C C6 0.5586(4) 0.83196(16) 0.8629(2) 0.0306(8) Uani d . . . 1 . .
H H6 0.619184 0.85968 0.836142 0.037 Uiso calc U . R 1 . .
C C7 0.5026(4) 0.77490(15) 0.83573(18) 0.0240(7) Uani d . . . 1 . .
C C8 0.5226(4) 0.74344(15) 0.76690(17) 0.0232(7) Uani d . . . 1 . .
C C9 0.4510(3) 0.68582(14) 0.76377(16) 0.0186(7) Uani d . . . 1 . .
C C10 0.4434(3) 0.63364(15) 0.70940(16) 0.0198(7) Uani d . . . 1 . .
H H10 0.358378 0.604376 0.721752 0.024 Uiso calc U . R 1 . .
C C11 0.5909(3) 0.59244(15) 0.71059(16) 0.0202(7) Uani d . . . 1 . .
H H11A 0.681508 0.620878 0.714782 0.024 Uiso calc U . R 1 . .
H H11B 0.594853 0.568554 0.665869 0.024 Uiso calc U . R 1 . .
C C12 0.5965(3) 0.54421(14) 0.77296(16) 0.0196(7) Uani d . . . 1 . .
H H12 0.541248 0.56456 0.811824 0.024 Uiso calc U . R 1 . .
C C13 0.5132(3) 0.48220(14) 0.75395(16) 0.0204(7) Uani d . . . 1 . .
C C14 0.5823(4) 0.43359(15) 0.71770(19) 0.0296(8) Uani d . . . 1 . .
H H14 0.68704 0.437285 0.707354 0.036 Uiso calc U . R 1 . .
C C15 0.5003(4) 0.37950(17) 0.6963(2) 0.0386(9) Uani d . . . 1 . .
H H15 0.54978 0.346225 0.672111 0.046 Uiso calc U . R 1 . .
C C16 0.3492(4) 0.37368(16) 0.7098(2) 0.0359(9) Uani d . . . 1 . .
H H16 0.292758 0.337207 0.693586 0.043 Uiso calc U . R 1 . .
C C17 0.2789(4) 0.42093(16) 0.7468(2) 0.0313(8) Uani d . . . 1 . .
H H17 0.1742 0.416707 0.756966 0.038 Uiso calc U . R 1 . .
C C18 0.3608(4) 0.47491(16) 0.76956(18) 0.0274(8) Uani d . . . 1 . .
H H18 0.312215 0.506961 0.795915 0.033 Uiso calc U . R 1 . .
C C19 0.8079(4) 0.48001(15) 0.87591(18) 0.0267(8) Uani d . . . 1 . .
C C20 0.9483(5) 0.45427(19) 0.8959(2) 0.0424(10) Uani d . . . 1 . .
H H20 1.033947 0.462528 0.868619 0.051 Uiso calc U . R 1 . .
C C21 0.9661(5) 0.4161(2) 0.9561(2) 0.0526(12) Uani d . . . 1 . .
H H21 1.06245 0.39716 0.968622 0.063 Uiso calc U . R 1 . .
C C22 0.8434(5) 0.40612(19) 0.9971(2) 0.0467(11) Uani d . . . 1 . .
H H22 0.856334 0.381307 1.038734 0.056 Uiso calc U . R 1 . .
C C23 0.7021(5) 0.43162(18) 0.9785(2) 0.0417(10) Uani d . . . 1 . .
H H23 0.617912 0.423745 1.006855 0.05 Uiso calc U . R 1 . .
C C24 0.6825(4) 0.46889(17) 0.91834(19) 0.0353(9) Uani d . . . 1 . .
H H24 0.58518 0.486842 0.90573 0.042 Uiso calc U . R 1 . .
C C25 0.8339(4) 0.61335(15) 0.84581(17) 0.0222(7) Uani d . . . 1 . .
C C26 0.9567(4) 0.65009(15) 0.82664(19) 0.0278(8) Uani d . . . 1 . .
H H26 1.021211 0.634972 0.791611 0.033 Uiso calc U . R 1 . .
C C27 0.9858(4) 0.70900(16) 0.8585(2) 0.0335(9) Uani d . . . 1 . .
H H27 1.06932 0.734381 0.844739 0.04 Uiso calc U . R 1 . .
C C28 0.8937(4) 0.73064(16) 0.90988(19) 0.0313(8) Uani d . . . 1 . .
H H28 0.914128 0.770753 0.931984 0.038 Uiso calc U . R 1 . .
C C29 0.7720(4) 0.69406(16) 0.92917(18) 0.0294(8) Uani d . . . 1 . .
H H29 0.70821 0.709257 0.964445 0.035 Uiso calc U . R 1 . .
C C30 0.7417(4) 0.63572(16) 0.89794(17) 0.0258(7) Uani d . . . 1 . .
H H30 0.657777 0.610681 0.911916 0.031 Uiso calc U . R 1 . .
C C31 0.3378(4) 0.59223(16) 0.57059(17) 0.0252(7) Uani d . . . 1 . .
C C32 0.3826(4) 0.58493(17) 0.50230(18) 0.0331(9) Uani d . . . 1 . .
H H32 0.446331 0.616201 0.482368 0.04 Uiso calc U . R 1 . .
C C33 0.3344(5) 0.53189(19) 0.4630(2) 0.0450(11) Uani d . . . 1 . .
H H33 0.365004 0.527256 0.416215 0.054 Uiso calc U . R 1 . .
C C34 0.2435(5) 0.4864(2) 0.4910(2) 0.0450(10) Uani d . . . 1 . .
H H34 0.20958 0.450755 0.463473 0.054 Uiso calc U . R 1 . .
C C35 0.2009(5) 0.4922(2) 0.5591(2) 0.0509(12) Uani d . . . 1 . .
H H35 0.139637 0.460033 0.579069 0.061 Uiso calc U . R 1 . .
C C36 0.2476(5) 0.54503(19) 0.5986(2) 0.0418(10) Uani d . . . 1 . .
H H36 0.217406 0.548983 0.645524 0.05 Uiso calc U . R 1 . .
C C37 0.2315(4) 0.71314(16) 0.62743(16) 0.0249(7) Uani d . . . 1 . .
C C38 0.0973(4) 0.68952(19) 0.65355(19) 0.0357(9) Uani d . . . 1 . .
H H38 0.090987 0.645797 0.666992 0.043 Uiso calc U . R 1 . .
C C39 -0.0269(4) 0.7295(2) 0.6600(2) 0.0420(10) Uani d . . . 1 . .
H H39 -0.117804 0.713106 0.678539 0.05 Uiso calc U . R 1 . .
C C40 -0.0208(5) 0.7926(2) 0.6400(2) 0.0425(10) Uani d . . . 1 . .
H H40 -0.107819 0.819398 0.643603 0.051 Uiso calc U . R 1 . .
C C41 0.1114(5) 0.81670(18) 0.6148(2) 0.0406(10) Uani d . . . 1 . .
H H41 0.116361 0.860445 0.601297 0.049 Uiso calc U . R 1 . .
C C42 0.2382(4) 0.77738(17) 0.60895(18) 0.0314(8) Uani d . . . 1 . .
H H42 0.330119 0.794548 0.592217 0.038 Uiso calc U . R 1 . .
O O1 0.3133(3) 0.62797(10) 0.84997(11) 0.0253(5) Uani d . . . 1 . .
O O2 0.6039(3) 0.77469(11) 0.72120(13) 0.0326(6) Uani d . . . 1 . .
H H2 0.5983 0.755437 0.682475 0.049 Uiso calc U . R 1 . .
P P1 0.79774(9) 0.53644(4) 0.80358(4) 0.02093(19) Uani d . . . 1 . .
P P2 0.39743(10) 0.66228(4) 0.62024(4) 0.0228(2) Uani d . . . 1 . .
S S1 0.93892(10) 0.51864(4) 0.73005(5) 0.0291(2) Uani d . . . 1 . .
S S2 0.57177(10) 0.70555(5) 0.57923(5) 0.0326(2) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.225(4) ?
C1 C9 . 1.473(4) ?
C1 C2 . 1.503(4) ?
C2 C3 . 1.370(5) ?
C2 C7 . 1.389(5) ?
C3 C4 . 1.407(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.370(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.402(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.379(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.486(5) ?
C8 O2 . 1.325(4) ?
C8 C9 . 1.356(4) ?
C9 C10 . 1.503(4) ?
C10 C11 . 1.550(4) ?
C10 P2 . 1.828(3) ?
C10 H10 . 1.0 ?
C11 C12 . 1.557(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.520(4) ?
C12 P1 . 1.834(3) ?
C12 H12 . 1.0 ?
C13 C14 . 1.384(4) ?
C13 C18 . 1.389(4) ?
C14 C15 . 1.388(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.365(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.376(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.393(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.377(5) ?
C19 C24 . 1.415(5) ?
C19 P1 . 1.812(3) ?
C20 C21 . 1.400(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.375(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.376(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.390(5) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.384(5) ?
C25 C30 . 1.393(5) ?
C25 P1 . 1.816(3) ?
C26 C27 . 1.389(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.377(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.375(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.375(4) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C36 . 1.385(5) ?
C31 C32 . 1.387(5) ?
C31 P2 . 1.804(3) ?
C32 C33 . 1.390(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.364(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.374(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.385(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C42 . 1.388(5) ?
C37 C38 . 1.389(5) ?
C37 P2 . 1.809(3) ?
C38 C39 . 1.380(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.372(5) ?
C39 H39 . 0.95 ?
C40 C41 . 1.371(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.389(5) ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
O2 H2 . 0.84 ?
P1 S1 . 1.9507(12) ?
P2 S2 . 1.9684(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C9 . . 126.4(3) ?
O1 C1 C2 . . 126.2(3) ?
C9 C1 C2 . . 107.3(3) ?
C3 C2 C7 . . 122.1(3) ?
C3 C2 C1 . . 131.2(3) ?
C7 C2 C1 . . 106.7(3) ?
C2 C3 C4 . . 117.4(3) ?
C2 C3 H3 . . 121.3 ?
C4 C3 H3 . . 121.3 ?
C5 C4 C3 . . 120.4(4) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 122.0(3) ?
C4 C5 H5 . . 119.0 ?
C6 C5 H5 . . 119.0 ?
C7 C6 C5 . . 117.1(3) ?
C7 C6 H6 . . 121.5 ?
C5 C6 H6 . . 121.5 ?
C6 C7 C2 . . 120.9(3) ?
C6 C7 C8 . . 131.1(3) ?
C2 C7 C8 . . 107.9(3) ?
O2 C8 C9 . . 132.1(3) ?
O2 C8 C7 . . 117.1(3) ?
C9 C8 C7 . . 110.8(3) ?
C8 C9 C1 . . 107.2(3) ?
C8 C9 C10 . . 132.6(3) ?
C1 C9 C10 . . 120.0(3) ?
C9 C10 C11 . . 112.6(3) ?
C9 C10 P2 . . 113.9(2) ?
C11 C10 P2 . . 109.8(2) ?
C9 C10 H10 . . 106.7 ?
C11 C10 H10 . . 106.7 ?
P2 C10 H10 . . 106.7 ?
C10 C11 C12 . . 111.3(2) ?
C10 C11 H11A . . 109.4 ?
C12 C11 H11A . . 109.4 ?
C10 C11 H11B . . 109.4 ?
C12 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C13 C12 C11 . . 111.8(3) ?
C13 C12 P1 . . 116.2(2) ?
C11 C12 P1 . . 107.0(2) ?
C13 C12 H12 . . 107.1 ?
C11 C12 H12 . . 107.1 ?
P1 C12 H12 . . 107.1 ?
C14 C13 C18 . . 118.4(3) ?
C14 C13 C12 . . 121.8(3) ?
C18 C13 C12 . . 119.8(3) ?
C13 C14 C15 . . 120.7(3) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C16 C15 C14 . . 120.6(3) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 119.7(3) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.2(3) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C13 C18 C17 . . 120.4(3) ?
C13 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C24 . . 119.0(3) ?
C20 C19 P1 . . 118.2(3) ?
C24 C19 P1 . . 122.2(3) ?
C19 C20 C21 . . 120.7(4) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C22 C21 C20 . . 119.6(4) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C23 C22 C21 . . 120.8(4) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 120.1(4) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C19 . . 119.8(4) ?
C23 C24 H24 . . 120.1 ?
C19 C24 H24 . . 120.1 ?
C26 C25 C30 . . 119.3(3) ?
C26 C25 P1 . . 119.5(3) ?
C30 C25 P1 . . 121.2(3) ?
C25 C26 C27 . . 120.2(3) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C28 C27 C26 . . 120.0(3) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C29 C28 C27 . . 119.8(3) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C30 C29 C28 . . 120.7(3) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C29 C30 C25 . . 120.0(3) ?
C29 C30 H30 . . 120.0 ?
C25 C30 H30 . . 120.0 ?
C36 C31 C32 . . 118.5(3) ?
C36 C31 P2 . . 121.9(3) ?
C32 C31 P2 . . 119.6(3) ?
C31 C32 C33 . . 120.0(4) ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.7(4) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C33 C34 C35 . . 120.0(4) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C34 C35 C36 . . 119.8(4) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C35 C36 C31 . . 121.0(4) ?
C35 C36 H36 . . 119.5 ?
C31 C36 H36 . . 119.5 ?
C42 C37 C38 . . 118.8(3) ?
C42 C37 P2 . . 120.2(3) ?
C38 C37 P2 . . 121.0(3) ?
C39 C38 C37 . . 120.1(4) ?
C39 C38 H38 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C40 C39 C38 . . 120.9(4) ?
C40 C39 H39 . . 119.6 ?
C38 C39 H39 . . 119.6 ?
C41 C40 C39 . . 119.7(4) ?
C41 C40 H40 . . 120.2 ?
C39 C40 H40 . . 120.2 ?
C40 C41 C42 . . 120.2(4) ?
C40 C41 H41 . . 119.9 ?
C42 C41 H41 . . 119.9 ?
C37 C42 C41 . . 120.4(4) ?
C37 C42 H42 . . 119.8 ?
C41 C42 H42 . . 119.8 ?
C8 O2 H2 . . 109.5 ?
C19 P1 C25 . . 103.63(15) ?
C19 P1 C12 . . 108.01(15) ?
C25 P1 C12 . . 101.91(14) ?
C19 P1 S1 . . 114.52(12) ?
C25 P1 S1 . . 112.61(12) ?
C12 P1 S1 . . 114.87(11) ?
C31 P2 C37 . . 107.62(15) ?
C31 P2 C10 . . 105.52(15) ?
C37 P2 C10 . . 105.14(14) ?
C31 P2 S2 . . 111.87(12) ?
C37 P2 S2 . . 113.72(12) ?
C10 P2 S2 . . 112.39(11) ?

