# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_twin4_sq
_database_code_depnum_ccdc_archive 'CCDC 2080052'
loop_
_audit_author_name
_audit_author_address
'Abduljalil Assoud'
;University of Waterloo
Canada
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_twin4_sq            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.23 Report
RESPONSE: Twinned and weak data.
;
_vrf_PLAT242_twin4_sq            
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of S1 Check
RESPONSE: correct atom type was assigned.
;
_vrf_PLAT906_twin4_sq            
;
PROBLEM: Large K Value in the Analysis of Variance ...... 5.150 Check 
RESPONSE: The K value is large only for weak reflections.
;
_vrf_PLAT911_twin4_sq            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 11 Report
RESPONSE: Twinned and weak data.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N O6 P Pd S. 1.5 H2 O'
_chemical_formula_sum            'C34 H34 N O6 P Pd S'
_chemical_formula_weight         722.05

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.2958(11)
_cell_length_b                   10.3051(4)
_cell_length_c                   25.7535(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.1286(17)
_cell_angle_gamma                90
_cell_volume                     6844.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    867
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662756
_exptl_absorpt_correction_T_max  0.745986
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_standards_number         3
_diffrn_standards_interval_time  3
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6711
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6711
_reflns_number_gt                4692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_solution    'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_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] 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         6711
_refine_ls_number_parameters     403
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_restrained_S_all      1.326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.61094(2) 0.77555(2) 0.54646(2) 0.03300(10) Uani 1 1 d . . . . .
P1 P 0.66377(3) 0.64639(8) 0.61372(3) 0.0298(2) Uani 1 1 d . . . . .
S1 S 0.57455(4) 0.99909(9) 0.61735(4) 0.0431(2) Uani 1 1 d . . . . .
N1 N 0.56740(12) 0.9043(3) 0.48610(12) 0.0413(8) Uani 1 1 d D . . . .
H1A H 0.5584(13) 0.968(3) 0.5045(13) 0.050 Uiso 1 1 d D U . . .
H1B H 0.5360(9) 0.877(3) 0.4654(13) 0.050 Uiso 1 1 d D U . . .
O1 O 0.75027(9) 0.5600(2) 0.71049(9) 0.0470(7) Uani 1 1 d . . . . .
O2 O 0.56990(9) 0.4950(2) 0.60183(10) 0.0502(7) Uani 1 1 d . . . . .
O3 O 0.71747(9) 0.5854(2) 0.53679(10) 0.0428(6) Uani 1 1 d . . . . .
O4 O 0.59289(11) 1.0828(3) 0.66397(10) 0.0682(9) Uani 1 1 d . . . . .
O5 O 0.54579(9) 1.0661(2) 0.56707(9) 0.0508(7) Uani 1 1 d . . . . .
O6 O 0.61697(8) 0.9199(2) 0.61075(9) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.72421(12) 0.7320(3) 0.64860(13) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.73400(14) 0.8524(3) 0.63040(14) 0.0376(9) Uani 1 1 d . . . . .
H2A H 0.709468 0.889532 0.599982 0.045 Uiso 1 1 calc R U . . .
C3 C 0.77924(15) 0.9184(4) 0.65629(15) 0.0473(10) Uani 1 1 d . . . . .
H3A H 0.784830 0.999840 0.643739 0.057 Uiso 1 1 calc R U . . .
C4 C 0.81637(14) 0.8633(4) 0.70099(16) 0.0460(10) Uani 1 1 d . . . . .
H4B H 0.847124 0.907458 0.718244 0.055 Uiso 1 1 calc R U . . .
C5 C 0.80810(14) 0.7441(4) 0.71998(15) 0.0438(10) Uani 1 1 d . . . . .
H5B H 0.833135 0.707600 0.750188 0.053 Uiso 1 1 calc R U . . .
C6 C 0.76207(13) 0.6771(3) 0.69401(13) 0.0355(8) Uani 1 1 d . . . . .
C7 C 0.78874(16) 0.4921(4) 0.75123(18) 0.0731(14) Uani 1 1 d . . . . .
H7A H 0.774810 0.411256 0.758632 0.110 Uiso 1 1 calc R U . . .
H7B H 0.817603 0.475343 0.738687 0.110 Uiso 1 1 calc R U . . .
H7C H 0.800093 0.543075 0.784214 0.110 Uiso 1 1 calc R U . . .
C8 C 0.63141(13) 0.6238(3) 0.66507(13) 0.0332(8) Uani 1 1 d . . . . .
C9 C 0.64760(15) 0.6888(3) 0.71502(15) 0.0436(9) Uani 1 1 d . . . . .
H9A H 0.677747 0.738247 0.724619 0.052 Uiso 1 1 calc R U . . .
C10 C 0.61935(18) 0.6805(4) 0.75051(16) 0.0565(11) Uani 1 1 d . . . . .
H10A H 0.630656 0.724556 0.783854 0.068 Uiso 1 1 calc R U . . .
C11 C 0.57513(17) 0.6088(4) 0.73736(18) 0.0601(12) Uani 1 1 d . . . . .
H11A H 0.556287 0.604492 0.761556 0.072 Uiso 1 1 calc R U . . .
C12 C 0.55831(15) 0.5428(4) 0.68844(18) 0.0547(11) Uani 1 1 d . . . . .
H12A H 0.528678 0.491598 0.679959 0.066 Uiso 1 1 calc R U . . .
C13 C 0.58528(14) 0.5525(3) 0.65203(15) 0.0390(9) Uani 1 1 d . . . . .
C14 C 0.53951(16) 0.3778(4) 0.59427(19) 0.0715(14) Uani 1 1 d . . . . .
H14A H 0.531489 0.348237 0.557056 0.107 Uiso 1 1 calc R U . . .
H14B H 0.558893 0.312106 0.618952 0.107 Uiso 1 1 calc R U . . .
H14C H 0.507912 0.394953 0.601770 0.107 Uiso 1 1 calc R U . . .
C15 C 0.68408(13) 0.4860(3) 0.59934(13) 0.0324(8) Uani 1 1 d . . . . .
C16 C 0.67543(14) 0.3743(3) 0.62582(14) 0.0425(9) Uani 1 1 d . . . . .
H16A H 0.661138 0.382052 0.653869 0.051 Uiso 1 1 calc R U . . .
C17 C 0.68763(16) 0.2529(3) 0.61122(17) 0.0530(11) Uani 1 1 d . . . . .
H17A H 0.681696 0.179124 0.629103 0.064 Uiso 1 1 calc R U . . .
C18 C 0.70869(17) 0.2431(4) 0.56983(19) 0.0622(12) Uani 1 1 d . . . . .
H18A H 0.716048 0.161346 0.558950 0.075 Uiso 1 1 calc R U . . .
C19 C 0.71914(16) 0.3509(4) 0.54411(16) 0.0549(11) Uani 1 1 d . . . . .
H19A H 0.734201 0.342315 0.516701 0.066 Uiso 1 1 calc R U . . .
C20 C 0.70713(13) 0.4725(3) 0.55922(14) 0.0371(9) Uani 1 1 d . . . . .
C21 C 0.73048(16) 0.5767(4) 0.48772(16) 0.0589(11) Uani 1 1 d . . . . .
H21A H 0.736765 0.662082 0.476398 0.088 Uiso 1 1 calc R U . . .
H21B H 0.761123 0.524739 0.494357 0.088 Uiso 1 1 calc R U . . .
H21C H 0.702334 0.537370 0.459297 0.088 Uiso 1 1 calc R U . . .
C22 C 0.59928(13) 0.9428(4) 0.45385(14) 0.0404(9) Uani 1 1 d . . . . .
C23 C 0.61079(16) 1.0716(4) 0.44924(16) 0.0560(11) Uani 1 1 d . . . . .
H23A H 0.598361 1.134667 0.467558 0.067 Uiso 1 1 calc R U . . .
C24 C 0.64041(17) 1.1070(4) 0.41784(19) 0.0664(13) Uani 1 1 d . . . . .
H24A H 0.648036 1.194012 0.414643 0.080 Uiso 1 1 calc R U . . .
C25 C 0.65881(17) 1.0135(5) 0.39107(18) 0.0699(13) Uani 1 1 d . . . . .
H25A H 0.678598 1.037493 0.369312 0.084 Uiso 1 1 calc R U . . .
C26 C 0.64815(15) 0.8843(4) 0.39622(16) 0.0546(11) Uani 1 1 d . . . . .
H26A H 0.661240 0.822140 0.378109 0.066 Uiso 1 1 calc R U . . .
C27 C 0.61838(14) 0.8451(4) 0.42775(14) 0.0410(9) Uani 1 1 d . . . . .
C28 C 0.60675(13) 0.7067(4) 0.43413(15) 0.0409(9) Uani 1 1 d . . . . .
C29 C 0.59893(15) 0.6234(4) 0.38924(16) 0.0557(11) Uani 1 1 d . . . . .
H29A H 0.601527 0.656041 0.356572 0.067 Uiso 1 1 calc R U . . .
C30 C 0.58750(17) 0.4944(5) 0.39242(18) 0.0649(13) Uani 1 1 d . . . . .
H30A H 0.582863 0.440280 0.362302 0.078 Uiso 1 1 calc R U . . .
C31 C 0.58302(16) 0.4465(4) 0.43967(17) 0.0611(12) Uani 1 1 d . . . . .
H31A H 0.574669 0.359579 0.441697 0.073 Uiso 1 1 calc R U . . .
C32 C 0.59084(14) 0.5267(4) 0.48520(15) 0.0463(10) Uani 1 1 d . . . . .
H32A H 0.587647 0.492614 0.517378 0.056 Uiso 1 1 calc R U . . .
C33 C 0.60325(13) 0.6558(4) 0.48326(13) 0.0374(9) Uani 1 1 d . . . . .
C34 C 0.53081(16) 0.8862(4) 0.6294(2) 0.0794(15) Uani 1 1 d . . . . .
H34A H 0.518205 0.829403 0.598325 0.119 Uiso 1 1 calc R U . . .
H34B H 0.548245 0.836189 0.661609 0.119 Uiso 1 1 calc R U . . .
H34C H 0.502187 0.931754 0.634842 0.119 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C33 1.998(3) . ?
Pd1 N1 2.092(3) . ?
Pd1 O6 2.192(2) . ?
Pd1 P1 2.2836(9) . ?
P1 C15 1.819(3) . ?
P1 C1 1.827(3) . ?
P1 C8 1.830(3) . ?
S1 O4 1.429(2) . ?
S1 O5 1.450(2) . ?
S1 O6 1.471(2) . ?
S1 C34 1.766(4) . ?
N1 C22 1.442(5) . ?
N1 H1A 0.887(18) . ?
N1 H1B 0.893(18) . ?
O1 C6 1.352(4) . ?
O1 C7 1.404(4) . ?
O2 C13 1.358(4) . ?
O2 C14 1.442(4) . ?
O3 C20 1.369(4) . ?
O3 C21 1.423(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.376(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4B 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5B 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.387(4) . ?
C8 C13 1.400(5) . ?
C9 C10 1.378(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(5) . ?
C12 H12A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.382(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.378(5) . ?
C22 C27 1.403(5) . ?
C23 C24 1.367(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.482(5) . ?
C28 C29 1.399(5) . ?
C28 C33 1.402(5) . ?
C29 C30 1.374(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.356(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.378(5) . ?
C32 H32A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Pd1 N1 84.48(13) . . ?
C33 Pd1 O6 175.21(12) . . ?
N1 Pd1 O6 90.84(10) . . ?
C33 Pd1 P1 97.45(10) . . ?
N1 Pd1 P1 175.47(10) . . ?
O6 Pd1 P1 87.14(6) . . ?
C15 P1 C1 104.62(15) . . ?
C15 P1 C8 106.45(16) . . ?
C1 P1 C8 106.14(15) . . ?
C15 P1 Pd1 122.26(11) . . ?
C1 P1 Pd1 109.61(11) . . ?
C8 P1 Pd1 106.74(11) . . ?
O4 S1 O5 113.64(16) . . ?
O4 S1 O6 111.07(15) . . ?
O5 S1 O6 112.16(14) . . ?
O4 S1 C34 108.7(2) . . ?
O5 S1 C34 105.73(19) . . ?
O6 S1 C34 104.97(19) . . ?
C22 N1 Pd1 107.4(2) . . ?
C22 N1 H1A 115(2) . . ?
Pd1 N1 H1A 105(2) . . ?
C22 N1 H1B 113(2) . . ?
Pd1 N1 H1B 116(2) . . ?
H1A N1 H1B 100(3) . . ?
C6 O1 C7 118.9(3) . . ?
C13 O2 C14 118.6(3) . . ?
C20 O3 C21 117.8(3) . . ?
S1 O6 Pd1 126.63(13) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 P1 120.7(2) . . ?
C6 C1 P1 121.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4B 119.8 . . ?
C3 C4 H4B 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5B 120.0 . . ?
C6 C5 H5B 120.0 . . ?
O1 C6 C5 124.0(3) . . ?
O1 C6 C1 115.9(3) . . ?
C5 C6 C1 120.1(3) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.6(3) . . ?
C9 C8 P1 121.7(3) . . ?
C13 C8 P1 120.2(3) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
O2 C13 C12 123.4(4) . . ?
O2 C13 C8 115.5(3) . . ?
C12 C13 C8 121.1(3) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 P1 119.2(3) . . ?
C16 C15 P1 122.5(3) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
O3 C20 C15 115.9(3) . . ?
O3 C20 C19 123.4(3) . . ?
C15 C20 C19 120.7(3) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.3(4) . . ?
C23 C22 N1 120.9(3) . . ?
C27 C22 N1 117.9(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C26 C27 C22 117.0(4) . . ?
C26 C27 C28 122.3(3) . . ?
C22 C27 C28 120.7(3) . . ?
C29 C28 C33 118.7(4) . . ?
C29 C28 C27 118.6(3) . . ?
C33 C28 C27 122.7(3) . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C28 119.0(3) . . ?
C32 C33 Pd1 121.9(3) . . ?
C28 C33 Pd1 119.0(3) . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.079




