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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy0854_0m
_database_code_depnum_ccdc_archive 'CCDC 2214141'
loop_
_audit_author_name
_audit_author_address
'Chao Zou'
;Songshan Lake Materials Laboratory
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N4 Pt, F6 P'
_chemical_formula_sum            'C23 H19 F6 N4 P Pt'
_chemical_formula_weight         691.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2935(4)
_cell_length_b                   11.9546(6)
_cell_length_c                   12.3936(6)
_cell_angle_alpha                73.231(2)
_cell_angle_beta                 73.486(2)
_cell_angle_gamma                73.658(2)
_cell_volume                     1101.06(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.00
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    6.516
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.2251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1478 before and 0.0856 after correction. The Ratio of minimum to maximum transmission is 0.3006. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.107
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16631
_reflns_number_total             18171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.049
_refine_diff_density_min         -4.584
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         18171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.6280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.22852(2) 0.31478(2) 0.52299(2) 0.00845(2) Uani 1 1 d . . . . .
P1 P 0.68377(7) 0.71179(5) 0.03714(5) 0.01583(9) Uani 1 1 d . . . . .
F1 F 0.6876(4) 0.8082(3) -0.0808(2) 0.0642(9) Uani 1 1 d . . . . .
F2 F 0.6783(3) 0.61297(19) 0.15621(19) 0.0384(5) Uani 1 1 d . . . . .
F3 F 0.5155(2) 0.79433(17) 0.0994(2) 0.0317(4) Uani 1 1 d . . . . .
F4 F 0.8035(3) 0.7722(2) 0.0744(2) 0.0379(5) Uani 1 1 d . . . . .
F5 F 0.8499(2) 0.6244(2) -0.0198(2) 0.0425(6) Uani 1 1 d . . . . .
F6 F 0.5619(2) 0.6505(2) 0.0023(2) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.3915(2) 0.25037(16) 0.39694(16) 0.0117(2) Uani 1 1 d . . . . .
N2 N 0.7297(2) 0.22342(15) 0.14444(15) 0.0137(2) Uani 1 1 d . . . . .
N3 N 0.2740(2) 0.48865(14) 0.48739(13) 0.0110(2) Uani 1 1 d . . . . .
C23 C 0.1707(2) 0.55216(15) 0.56718(15) 0.0108(2) Uani 1 1 d . . . . .
N4 N 0.0566(2) 0.37900(13) 0.65181(13) 0.0097(2) Uani 1 1 d . . . . .
C2 C 0.4924(3) 0.21166(17) 0.31564(17) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.6107(2) 0.16798(16) 0.22332(16) 0.0115(2) Uani 1 1 d . . . . .
N1 N 0.6269(2) 0.06304(15) 0.19717(16) 0.0143(2) Uani 1 1 d . . . . .
C4 C 0.7580(3) 0.0520(2) 0.10085(19) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.796097 -0.013459 0.064193 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8223(3) 0.1522(2) 0.06817(18) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.914336 0.169874 0.004438 0.021 Uiso 1 1 calc R . . . .
C6 C 0.7464(3) 0.3435(2) 0.1379(2) 0.0212(4) Uani 1 1 d . . . . .
H6A H 0.659804 0.402762 0.099242 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.861817 0.354017 0.093958 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.728788 0.354540 0.216106 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.5220(3) -0.0245(2) 0.2610(2) 0.0208(4) Uani 1 1 d . . . . .
H7A H 0.577754 -0.082012 0.320972 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.509604 -0.066911 0.207946 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.407909 0.016526 0.297140 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.3884(2) 0.53983(17) 0.40029(16) 0.0127(3) Uani 1 1 d . . . . .
H8 H 0.458367 0.496040 0.344276 0.015 Uiso 1 1 calc R . . . .
C9 C 0.4081(3) 0.65468(18) 0.38915(18) 0.0150(3) Uani 1 1 d . . . . .
H9 H 0.490790 0.688340 0.326959 0.018 Uiso 1 1 calc R . . . .
C10 C 0.3052(3) 0.71926(18) 0.47009(19) 0.0164(3) Uani 1 1 d . . . . .
H10 H 0.316988 0.797616 0.464617 0.020 Uiso 1 1 calc R . . . .
C11 C 0.1843(3) 0.66744(17) 0.55967(18) 0.0146(3) Uani 1 1 d . . . . .
H11 H 0.111453 0.710785 0.615335 0.018 Uiso 1 1 calc R . . . .
C12 C 0.0449(2) 0.49150(15) 0.65819(15) 0.0107(2) Uani 1 1 d . . . . .
C13 C -0.0811(3) 0.54043(17) 0.74346(17) 0.0145(3) Uani 1 1 d . . . . .
H13 H -0.089558 0.619210 0.750046 0.017 Uiso 1 1 calc R . . . .
C14 C -0.1944(3) 0.47103(18) 0.81886(17) 0.0153(3) Uani 1 1 d . . . . .
H14 H -0.281785 0.502989 0.877379 0.018 Uiso 1 1 calc R . . . .
C15 C -0.1812(3) 0.35550(18) 0.80957(16) 0.0137(3) Uani 1 1 d . . . . .
H15 H -0.259947 0.308859 0.860398 0.016 Uiso 1 1 calc R . . . .
C16 C -0.0502(2) 0.30912(16) 0.72423(15) 0.0106(2) Uani 1 1 d . . . . .
C17 C -0.0120(2) 0.19127(15) 0.69715(15) 0.0109(2) Uani 1 1 d . . . . .
C18 C -0.1044(3) 0.10341(17) 0.76102(18) 0.0144(3) Uani 1 1 d . . . . .
H18 H -0.195054 0.118016 0.825696 0.017 Uiso 1 1 calc R . . . .
C19 C -0.0633(3) -0.00577(19) 0.7296(2) 0.0180(3) Uani 1 1 d . . . . .
H19 H -0.124759 -0.066409 0.773104 0.022 Uiso 1 1 calc R . . . .
C20 C 0.0686(3) -0.02519(19) 0.6342(2) 0.0197(4) Uani 1 1 d . . . . .
H20 H 0.096061 -0.099350 0.612173 0.024 Uiso 1 1 calc R . . . .
C21 C 0.1614(3) 0.06242(17) 0.57002(19) 0.0161(3) Uani 1 1 d . . . . .
H21 H 0.251497 0.046613 0.505427 0.019 Uiso 1 1 calc R . . . .
C22 C 0.1245(2) 0.17273(15) 0.59892(16) 0.0112(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.9411(18) . ?
Pt1 N3 2.1153(15) . ?
Pt1 N4 1.9920(15) . ?
Pt1 C22 1.9885(18) . ?
P1 F1 1.578(2) . ?
P1 F2 1.600(2) . ?
P1 F3 1.6029(18) . ?
P1 F4 1.6054(19) . ?
P1 F5 1.597(2) . ?
P1 F6 1.6100(18) . ?
C1 C2 1.225(3) . ?
N2 C3 1.347(2) . ?
N2 C5 1.376(3) . ?
N2 C6 1.458(3) . ?
N3 C23 1.369(2) . ?
N3 C8 1.343(2) . ?
C23 C11 1.388(2) . ?
C23 C12 1.474(3) . ?
N4 C12 1.345(2) . ?
N4 C16 1.349(2) . ?
C2 C3 1.401(3) . ?
C3 N1 1.346(2) . ?
N1 C4 1.377(3) . ?
N1 C7 1.457(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(4) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 C17 1.469(2) . ?
C17 C18 1.395(3) . ?
C17 C22 1.430(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N3 102.22(7) . . ?
C1 Pt1 N4 178.49(7) . . ?
C1 Pt1 C22 97.24(7) . . ?
N4 Pt1 N3 78.90(6) . . ?
C22 Pt1 N3 160.51(7) . . ?
C22 Pt1 N4 81.63(7) . . ?
F1 P1 F2 179.15(16) . . ?
F1 P1 F3 91.17(16) . . ?
F1 P1 F4 90.94(16) . . ?
F1 P1 F5 91.45(17) . . ?
F1 P1 F6 89.97(16) . . ?
F2 P1 F3 88.89(12) . . ?
F2 P1 F4 89.90(13) . . ?
F2 P1 F6 89.19(13) . . ?
F3 P1 F4 89.95(11) . . ?
F3 P1 F6 89.42(10) . . ?
F4 P1 F6 178.90(13) . . ?
F5 P1 F2 88.48(14) . . ?
F5 P1 F3 177.30(14) . . ?
F5 P1 F4 90.64(11) . . ?
F5 P1 F6 89.94(11) . . ?
C2 C1 Pt1 178.56(18) . . ?
C3 N2 C5 109.07(17) . . ?
C3 N2 C6 124.43(17) . . ?
C5 N2 C6 126.36(19) . . ?
C23 N3 Pt1 112.50(12) . . ?
C8 N3 Pt1 128.43(13) . . ?
C8 N3 C23 119.06(16) . . ?
N3 C23 C11 120.92(17) . . ?
N3 C23 C12 115.95(15) . . ?
C11 C23 C12 123.12(17) . . ?
C12 N4 Pt1 118.99(12) . . ?
C12 N4 C16 123.23(15) . . ?
C16 N4 Pt1 117.64(11) . . ?
C1 C2 C3 178.8(2) . . ?
N2 C3 C2 126.16(17) . . ?
N1 C3 N2 107.39(16) . . ?
N1 C3 C2 126.46(18) . . ?
C3 N1 C4 109.17(18) . . ?
C3 N1 C7 125.15(18) . . ?
C4 N1 C7 125.68(18) . . ?
N1 C4 H4 126.5 . . ?
C5 C4 N1 107.07(18) . . ?
C5 C4 H4 126.5 . . ?
N2 C5 H5 126.3 . . ?
C4 C5 N2 107.30(18) . . ?
C4 C5 H5 126.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 118.8 . . ?
N3 C8 C9 122.34(18) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.02(18) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.94(18) . . ?
C11 C10 H10 120.5 . . ?
C23 C11 C10 119.69(18) . . ?
C23 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N4 C12 C23 113.59(15) . . ?
N4 C12 C13 119.86(17) . . ?
C13 C12 C23 126.53(16) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.31(17) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.79(18) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.89(18) . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 118.90(16) . . ?
N4 C16 C17 112.32(15) . . ?
C15 C16 C17 128.74(17) . . ?
C18 C17 C16 122.65(17) . . ?
C18 C17 C22 121.68(17) . . ?
C22 C17 C16 115.66(15) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.75(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.37(19) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.08(19) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.26(19) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 Pt1 112.67(12) . . ?
C21 C22 Pt1 130.46(15) . . ?
C21 C22 C17 116.86(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N3 C23 C11 178.64(14) . . . . ?
Pt1 N3 C23 C12 -2.42(19) . . . . ?
Pt1 N3 C8 C9 -178.08(14) . . . . ?
Pt1 N4 C12 C23 -2.1(2) . . . . ?
Pt1 N4 C12 C13 176.23(14) . . . . ?
Pt1 N4 C16 C15 -174.82(13) . . . . ?
Pt1 N4 C16 C17 3.23(19) . . . . ?
N2 C3 N1 C4 0.2(2) . . . . ?
N2 C3 N1 C7 -179.84(19) . . . . ?
N3 C23 C11 C10 -0.3(3) . . . . ?
N3 C23 C12 N4 3.0(2) . . . . ?
N3 C23 C12 C13 -175.22(18) . . . . ?
N3 C8 C9 C10 -0.5(3) . . . . ?
C23 N3 C8 C9 1.1(3) . . . . ?
C23 C12 C13 C14 176.83(18) . . . . ?
N4 C12 C13 C14 -1.3(3) . . . . ?
N4 C16 C17 C18 179.34(17) . . . . ?
N4 C16 C17 C22 -2.0(2) . . . . ?
C2 C3 N1 C4 -179.7(2) . . . . ?
C2 C3 N1 C7 0.3(3) . . . . ?
C3 N2 C5 C4 0.3(2) . . . . ?
C3 N1 C4 C5 0.0(2) . . . . ?
N1 C4 C5 N2 -0.2(2) . . . . ?
C5 N2 C3 C2 179.53(19) . . . . ?
C5 N2 C3 N1 -0.3(2) . . . . ?
C6 N2 C3 C2 -4.6(3) . . . . ?
C6 N2 C3 N1 175.58(19) . . . . ?
C6 N2 C5 C4 -175.5(2) . . . . ?
C7 N1 C4 C5 -180.0(2) . . . . ?
C8 N3 C23 C11 -0.7(3) . . . . ?
C8 N3 C23 C12 178.24(16) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C23 0.9(3) . . . . ?
C11 C23 C12 N4 -178.10(17) . . . . ?
C11 C23 C12 C13 3.7(3) . . . . ?
C12 C23 C11 C10 -179.19(18) . . . . ?
C12 N4 C16 C15 0.7(3) . . . . ?
C12 N4 C16 C17 178.79(16) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 N4 -1.6(3) . . . . ?
C14 C15 C16 C17 -179.28(18) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C15 C16 C17 C22 175.86(18) . . . . ?
C16 N4 C12 C23 -177.62(16) . . . . ?
C16 N4 C12 C13 0.7(3) . . . . ?
C16 C17 C18 C19 179.01(18) . . . . ?
C16 C17 C22 Pt1 -0.1(2) . . . . ?
C16 C17 C22 C21 -178.88(17) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C17 C22 Pt1 178.57(14) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 Pt1 -178.29(17) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy0833_0m
_database_code_depnum_ccdc_archive 'CCDC 2214142'
loop_
_audit_author_name
_audit_author_address
'Chao Zou'
;Songshan Lake Materials Laboratory
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H77 O6 S, C24 H21 N4 O Pd, C H2 Cl2'
_chemical_formula_sum            'C67 H100 Cl2 N4 O7 Pd S'
_chemical_formula_weight         1282.86
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3719(2)
_cell_length_b                   58.8373(16)
_cell_length_c                   13.8630(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.4740(10)
_cell_angle_gamma                90
_cell_volume                     6828.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1130 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.6240. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            82855
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.357
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                23728
_reflns_number_total             24494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.480(7)
_refine_ls_extinction_coef       0.00043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         24494
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+12.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.520(8)
 0.480(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C54(H54A,H54B), C66(H66A,H66B), C75(H75A,H75B), C67(H67A,
 H67B), C80(H80A,H80B), C83(H83A,H83B), C53(H53A,H53B), C81(H81A,H81B),
 C71(H71A,H71B), C73(H73A,H73B), C69(H69A,H69B), C68(H68A,H68B), C55(H55A,H55B),
  C62(H62A,H62B), C58(H58A,H58B), C60(H60A,H60B), C56(H56A,H56B), C72(H72A,
 H72B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C70(H70A,H70B),
 C85(H85A,H85B), C84(H84A,H84B), C74(H74A,H74B), C88(H88A,H88B), C82(H82A,H82B),
  C76(H76A,H76B), C86(H86A,H86B), C63(H63A,H63B), C87(H87A,H87B), C89(H89A,
 H89B), C95(H95A,H95B), C96(H96A,H96B), C108(H10A,H10B), C121(H12A,H12B),
 C99(H99A,H99B), C122(H12C,H12D), C124(H12E,H12F), C109(H10C,H10D), C123(H12G,
 H12H), C110(H11A,H11B), C98(H98A,H98B), C112(H11C,H11D), C125(H12I,H12J),
 C101(H10E,H10F), C97(H97A,H97B), C126(H12K,H12L), C116(H11E,H11F), C114(H11G,
 H11H), C115(H11I,H11J), C103(H10G,H10H), C127(H12M,H12N), C117(H11K,H11L),
 C105(H10I,H10J), C102(H10K,H10L), C100(H10M,H10N), C111(H11M,H11N), C129(H12O,
 H12P), C128(H12Q,H12R), C118(H11O,H11P), C104(H10O,H10P), C130(H13A,H13B),
 C113(H11Q,H11R), C131(H13C,H13D), C49(H49A,H49B), C50(H50A,H50B)
3.b Aromatic/amide H refined with riding coordinates:
 C91(H91), C92(H92), C133(H133), C134(H134), C37(H37), C45(H45), C30(H30),
 C27(H27), C46(H46), C28(H28), C40(H40), C33(H33), C31(H31), C41(H41), C29(H29),
  C32(H32), C17(H17), C16(H16), C9(H9), C8(H8), C7(H7), C6(H6), C3(H3),
 C22(H22), C5(H5), C21(H21), C4(H4), C13(H13)
3.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C77(H77A,H77B,H77C), C90(H90A,H90B,H90C), C119(H11S,H11T,
 H11U), C106(H10Q,H10R,H10S), C132(H13E,H13F,H13G), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8365(2) 0.45237(3) 0.29697(12) 0.0295(3) Uani 1 1 d . . . . .
O6 O 0.8840(6) 0.40187(8) 0.3347(4) 0.0330(11) Uani 1 1 d . . . . .
O3 O 0.7791(6) 0.47537(8) 0.3130(4) 0.0403(12) Uani 1 1 d . . . . .
O4 O 0.7967(7) 0.44397(9) 0.2014(3) 0.0385(12) Uani 1 1 d . . . . .
O7 O 0.7361(6) 0.37670(8) 0.4752(4) 0.0394(12) Uani 1 1 d . . . . .
O5 O 1.0047(6) 0.45000(9) 0.3206(4) 0.0411(12) Uani 1 1 d . . . . .
O8 O 0.4964(6) 0.39380(9) 0.5778(4) 0.0437(13) Uani 1 1 d . . . . .
C52 C 0.7692(8) 0.41192(11) 0.3914(5) 0.0288(14) Uani 1 1 d . . . . .
C51 C 0.7324(8) 0.43502(11) 0.3805(5) 0.0291(14) Uani 1 1 d . . . . .
C91 C 0.5292(8) 0.43118(12) 0.5031(6) 0.0369(16) Uani 1 1 d . . . . .
H91 H 0.446676 0.437923 0.540053 0.044 Uiso 1 1 calc R . . . .
C92 C 0.6147(8) 0.44410(12) 0.4362(5) 0.0334(15) Uani 1 1 d . . . . .
H92 H 0.589866 0.459770 0.429348 0.040 Uiso 1 1 calc R . . . .
C65 C 0.6887(8) 0.39889(11) 0.4577(6) 0.0336(16) Uani 1 1 d . . . . .
C78 C 0.5672(9) 0.40824(12) 0.5146(5) 0.0337(15) Uani 1 1 d . . . . .
C79 C 0.3594(11) 0.40157(15) 0.6300(8) 0.060(3) Uani 1 1 d . . . . .
H79A H 0.278523 0.408028 0.585276 0.072 Uiso 1 1 calc R . . . .
H79B H 0.390450 0.413399 0.677398 0.072 Uiso 1 1 calc R . . . .
C54 C 1.1354(10) 0.38256(14) 0.3252(7) 0.050(2) Uani 1 1 d . . . . .
H54A H 1.244203 0.381663 0.353557 0.060 Uiso 1 1 calc R . . . .
H54B H 1.144711 0.388524 0.258733 0.060 Uiso 1 1 calc R . . . .
C66 C 0.6398(12) 0.35963(13) 0.4303(8) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.647366 0.360841 0.359272 0.067 Uiso 1 1 calc R . . . .
H66B H 0.526611 0.361654 0.448597 0.067 Uiso 1 1 calc R . . . .
C75 C 0.7374(18) 0.16598(17) 0.4009(10) 0.088(4) Uani 1 1 d . . . . .
H75A H 0.755931 0.164881 0.471344 0.106 Uiso 1 1 calc R . . . .
H75B H 0.843874 0.167333 0.370870 0.106 Uiso 1 1 calc R . . . .
C67 C 0.6979(13) 0.33708(14) 0.4627(9) 0.067(3) Uani 1 1 d . . . . .
H67A H 0.689049 0.336435 0.533856 0.080 Uiso 1 1 calc R . . . .
H67B H 0.812819 0.335981 0.447093 0.080 Uiso 1 1 calc R . . . .
C80 C 0.2933(12) 0.38081(16) 0.6811(8) 0.065(3) Uani 1 1 d . . . . .
H80A H 0.378449 0.374129 0.722175 0.078 Uiso 1 1 calc R . . . .
H80B H 0.205308 0.385605 0.723742 0.078 Uiso 1 1 calc R . . . .
C83 C 0.1714(16) 0.3209(2) 0.5862(11) 0.096(4) Uani 1 1 d . . . . .
H83A H 0.261018 0.321160 0.540111 0.116 Uiso 1 1 calc R . . . .
H83B H 0.072163 0.323862 0.549016 0.116 Uiso 1 1 calc R . . . .
C53 C 1.0358(9) 0.39846(14) 0.3839(6) 0.0421(18) Uani 1 1 d . . . . .
H53A H 1.017916 0.391964 0.448766 0.050 Uiso 1 1 calc R . . . .
H53B H 1.091679 0.413192 0.391626 0.050 Uiso 1 1 calc R . . . .
C81 C 0.2319(15) 0.3628(2) 0.6124(10) 0.085(4) Uani 1 1 d . . . . .
H81A H 0.312183 0.360680 0.561207 0.102 Uiso 1 1 calc R . . . .
H81B H 0.133423 0.368675 0.581082 0.102 Uiso 1 1 calc R . . . .
C71 C 0.7022(16) 0.25189(16) 0.4293(10) 0.087(4) Uani 1 1 d . . . . .
H71A H 0.719818 0.250887 0.499857 0.105 Uiso 1 1 calc R . . . .
H71B H 0.808943 0.253171 0.399599 0.105 Uiso 1 1 calc R . . . .
C73 C 0.7186(16) 0.20905(16) 0.4146(10) 0.085(3) Uani 1 1 d . . . . .
H73A H 0.737894 0.207954 0.484990 0.102 Uiso 1 1 calc R . . . .
H73B H 0.824690 0.210722 0.384319 0.102 Uiso 1 1 calc R . . . .
C69 C 0.6896(16) 0.29471(15) 0.4444(10) 0.084(4) Uani 1 1 d . . . . .
H69A H 0.800117 0.295211 0.419679 0.101 Uiso 1 1 calc R . . . .
H69B H 0.698102 0.293692 0.515584 0.101 Uiso 1 1 calc R . . . .
C68 C 0.6161(14) 0.31676(15) 0.4220(11) 0.083(4) Uani 1 1 d . . . . .
H68A H 0.504909 0.316583 0.445719 0.100 Uiso 1 1 calc R . . . .
H68B H 0.611017 0.318441 0.350960 0.100 Uiso 1 1 calc R . . . .
C55 C 1.0607(11) 0.35848(14) 0.3221(7) 0.054(2) Uani 1 1 d . . . . .
H55A H 1.030390 0.353990 0.388261 0.064 Uiso 1 1 calc R . . . .
H55B H 0.961943 0.358973 0.282321 0.064 Uiso 1 1 calc R . . . .
C62 C 1.2547(16) 0.21230(18) 0.2061(13) 0.101(5) Uani 1 1 d . . . . .
H62A H 1.313912 0.214713 0.145477 0.121 Uiso 1 1 calc R . . . .
H62B H 1.334762 0.211894 0.259055 0.121 Uiso 1 1 calc R . . . .
C58 C 1.2009(14) 0.29796(16) 0.2493(10) 0.084(4) Uani 1 1 d . . . . .
H58A H 1.292690 0.297237 0.294629 0.100 Uiso 1 1 calc R . . . .
H58B H 1.244129 0.301269 0.184516 0.100 Uiso 1 1 calc R . . . .
C60 C 1.2290(16) 0.25521(17) 0.2254(11) 0.096(4) Uani 1 1 d . . . . .
H60A H 1.281630 0.257894 0.162773 0.115 Uiso 1 1 calc R . . . .
H60B H 1.314080 0.254710 0.275390 0.115 Uiso 1 1 calc R . . . .
C56 C 1.1716(11) 0.34062(15) 0.2812(8) 0.061(2) Uani 1 1 d . . . . .
H56A H 1.202098 0.345120 0.215064 0.074 Uiso 1 1 calc R . . . .
H56B H 1.270234 0.340093 0.321050 0.074 Uiso 1 1 calc R . . . .
C72 C 0.6349(17) 0.23007(16) 0.3983(13) 0.114(6) Uani 1 1 d . . . . .
H72A H 0.529373 0.228594 0.429404 0.136 Uiso 1 1 calc R . . . .
H72B H 0.614606 0.231207 0.328030 0.136 Uiso 1 1 calc R . . . .
C57 C 1.0987(13) 0.31732(17) 0.2780(11) 0.082(4) Uani 1 1 d . . . . .
H57A H 1.056119 0.313964 0.342893 0.099 Uiso 1 1 calc R . . . .
H57B H 1.006387 0.317854 0.232986 0.099 Uiso 1 1 calc R . . . .
C59 C 1.1253(14) 0.27516(17) 0.2460(12) 0.093(4) Uani 1 1 d . . . . .
H59A H 1.039677 0.275563 0.196353 0.111 Uiso 1 1 calc R . . . .
H59B H 1.073343 0.272513 0.308885 0.111 Uiso 1 1 calc R . . . .
C61 C 1.1526(14) 0.23257(18) 0.2215(13) 0.109(5) Uani 1 1 d . . . . .
H61A H 1.071462 0.232905 0.169214 0.131 Uiso 1 1 calc R . . . .
H61B H 1.094766 0.230337 0.282799 0.131 Uiso 1 1 calc R . . . .
C70 C 0.6191(16) 0.27337(16) 0.4108(13) 0.108(5) Uani 1 1 d . . . . .
H70A H 0.603324 0.274675 0.340192 0.130 Uiso 1 1 calc R . . . .
H70B H 0.511658 0.272156 0.439698 0.130 Uiso 1 1 calc R . . . .
C85 C 0.1564(18) 0.2783(2) 0.5569(12) 0.109(5) Uani 1 1 d . . . . .
H85A H 0.056294 0.279450 0.518682 0.130 Uiso 1 1 calc R . . . .
H85B H 0.246358 0.280199 0.511711 0.130 Uiso 1 1 calc R . . . .
C84 C 0.1607(17) 0.2974(2) 0.6276(11) 0.097(4) Uani 1 1 d . . . . .
H84A H 0.253507 0.295116 0.671284 0.116 Uiso 1 1 calc R . . . .
H84B H 0.063302 0.296582 0.667448 0.116 Uiso 1 1 calc R . . . .
C74 C 0.6562(18) 0.18720(17) 0.3840(13) 0.108(5) Uani 1 1 d . . . . .
H74A H 0.549350 0.185706 0.413325 0.130 Uiso 1 1 calc R . . . .
H74B H 0.638547 0.188278 0.313408 0.130 Uiso 1 1 calc R . . . .
C88 C 0.183(2) 0.2121(2) 0.5697(13) 0.116(5) Uani 1 1 d . . . . .
H88A H 0.279901 0.211535 0.610923 0.139 Uiso 1 1 calc R . . . .
H88B H 0.090038 0.209382 0.611938 0.139 Uiso 1 1 calc R . . . .
C64 C 1.2836(19) 0.1696(2) 0.1879(16) 0.147(8) Uani 1 1 d . . . . .
H64A H 1.317508 0.168619 0.120497 0.221 Uiso 1 1 calc GR . . . .
H64B H 1.223255 0.155894 0.204701 0.221 Uiso 1 1 calc GR . . . .
H64C H 1.377860 0.170816 0.229936 0.221 Uiso 1 1 calc GR . . . .
C82 C 0.1946(16) 0.3397(2) 0.6557(11) 0.095(4) Uani 1 1 d . . . . .
H82A H 0.282912 0.335535 0.700199 0.113 Uiso 1 1 calc R . . . .
H82B H 0.096575 0.341129 0.694658 0.113 Uiso 1 1 calc R . . . .
C76 C 0.672(2) 0.14440(19) 0.3704(13) 0.129(7) Uani 1 1 d . . . . .
H76A H 0.651544 0.145494 0.300188 0.155 Uiso 1 1 calc R . . . .
H76B H 0.567186 0.142737 0.401796 0.155 Uiso 1 1 calc R . . . .
C77 C 0.759(3) 0.1233(2) 0.3868(12) 0.142(8) Uani 1 1 d . . . . .
H77A H 0.836453 0.121064 0.334933 0.214 Uiso 1 1 calc GR . . . .
H77B H 0.684000 0.110580 0.387751 0.214 Uiso 1 1 calc GR . . . .
H77C H 0.816007 0.124152 0.448857 0.214 Uiso 1 1 calc GR . . . .
C86 C 0.1657(19) 0.2549(2) 0.5986(13) 0.115(5) Uani 1 1 d . . . . .
H86A H 0.263225 0.253951 0.639261 0.138 Uiso 1 1 calc R . . . .
H86B H 0.073031 0.252737 0.641538 0.138 Uiso 1 1 calc R . . . .
C90 C 0.206(2) 0.1697(3) 0.5421(16) 0.150(8) Uani 1 1 d . . . . .
H90A H 0.181273 0.158376 0.492481 0.225 Uiso 1 1 calc GR . . . .
H90B H 0.130818 0.168178 0.595511 0.225 Uiso 1 1 calc GR . . . .
H90C H 0.315169 0.167416 0.566063 0.225 Uiso 1 1 calc GR . . . .
C63 C 1.1810(17) 0.1899(2) 0.2007(16) 0.136(7) Uani 1 1 d . . . . .
H63A H 1.103124 0.190170 0.146551 0.164 Uiso 1 1 calc R . . . .
H63B H 1.119191 0.187664 0.260526 0.164 Uiso 1 1 calc R . . . .
C87 C 0.1685(19) 0.2356(2) 0.5294(14) 0.118(5) Uani 1 1 d . . . . .
H87A H 0.259043 0.238077 0.485054 0.142 Uiso 1 1 calc R . . . .
H87B H 0.069362 0.236311 0.490107 0.142 Uiso 1 1 calc R . . . .
C89 C 0.191(2) 0.1933(3) 0.4992(16) 0.137(7) Uani 1 1 d . . . . .
H89A H 0.284323 0.195913 0.456932 0.165 Uiso 1 1 calc R . . . .
H89B H 0.094283 0.193743 0.458025 0.165 Uiso 1 1 calc R . . . .
S2 S 0.4734(2) 0.05168(3) 0.70295(12) 0.0324(4) Uani 1 1 d . . . . .
O12 O 0.5131(6) 0.10210(9) 0.7423(4) 0.0376(11) Uani 1 1 d . . . . .
O14 O 0.1199(6) 0.10925(9) 0.9816(4) 0.0415(12) Uani 1 1 d . . . . .
O9 O 0.6398(7) 0.05517(10) 0.7279(4) 0.0433(13) Uani 1 1 d . . . . .
O13 O 0.3610(6) 0.12685(8) 0.8808(4) 0.0413(12) Uani 1 1 d . . . . .
O10 O 0.4343(7) 0.05975(9) 0.6067(4) 0.0401(12) Uani 1 1 d . . . . .
O11 O 0.4206(7) 0.02857(8) 0.7198(4) 0.0423(12) Uani 1 1 d . . . . .
C120 C 0.1934(8) 0.09526(13) 0.9176(5) 0.0346(16) Uani 1 1 d . . . . .
C133 C 0.1564(9) 0.07218(13) 0.9057(6) 0.0391(17) Uani 1 1 d . . . . .
H133 H 0.073346 0.065468 0.942302 0.047 Uiso 1 1 calc R . . . .
C107 C 0.3149(8) 0.10472(12) 0.8650(5) 0.0326(15) Uani 1 1 d . . . . .
C95 C 0.6621(9) 0.10669(14) 0.7928(6) 0.0417(18) Uani 1 1 d . . . . .
H95A H 0.707977 0.092315 0.817767 0.050 Uiso 1 1 calc R . . . .
H95B H 0.642310 0.116886 0.848254 0.050 Uiso 1 1 calc R . . . .
C134 C 0.2410(8) 0.05928(12) 0.8410(5) 0.0315(14) Uani 1 1 d . . . . .
H134 H 0.215849 0.043629 0.833513 0.038 Uiso 1 1 calc R . . . .
C93 C 0.3636(8) 0.06878(11) 0.7857(5) 0.0299(14) Uani 1 1 d . . . . .
C94 C 0.3999(8) 0.09198(12) 0.7978(5) 0.0326(15) Uani 1 1 d . . . . .
C96 C 0.7765(12) 0.11765(16) 0.7249(7) 0.059(3) Uani 1 1 d . . . . .
H96A H 0.879341 0.119502 0.759850 0.071 Uiso 1 1 calc R . . . .
H96B H 0.795565 0.106786 0.671694 0.071 Uiso 1 1 calc R . . . .
C108 C 0.2596(12) 0.14402(14) 0.8421(7) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.146752 0.140479 0.856633 0.067 Uiso 1 1 calc R . . . .
H10B H 0.271476 0.144752 0.771179 0.067 Uiso 1 1 calc R . . . .
C121 C -0.0156(11) 0.10112(16) 1.0344(8) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.016448 0.088550 1.077910 0.068 Uiso 1 1 calc R . . . .
H12B H -0.099144 0.095462 0.989495 0.068 Uiso 1 1 calc R . . . .
C99 C 0.7039(17) 0.18260(18) 0.7007(10) 0.089(4) Uani 1 1 d . . . . .
H99A H 0.765324 0.184403 0.640467 0.107 Uiso 1 1 calc R . . . .
H99B H 0.589825 0.181667 0.681601 0.107 Uiso 1 1 calc R . . . .
C122 C -0.0775(12) 0.12076(16) 1.0916(8) 0.063(3) Uani 1 1 d . . . . .
H12C H 0.009307 0.126281 1.134538 0.075 Uiso 1 1 calc R . . . .
H12D H -0.164965 0.115259 1.133160 0.075 Uiso 1 1 calc R . . . .
C124 C -0.1953(13) 0.16043(19) 1.0943(10) 0.083(4) Uani 1 1 d . . . . .
H12E H -0.293685 0.155823 1.128316 0.099 Uiso 1 1 calc R . . . .
H12F H -0.112606 0.163686 1.143893 0.099 Uiso 1 1 calc R . . . .
C109 C 0.3042(14) 0.16581(17) 0.8854(10) 0.078(3) Uani 1 1 d . . . . .
H10C H 0.417738 0.168716 0.870183 0.094 Uiso 1 1 calc R . . . .
H10D H 0.296926 0.164210 0.956295 0.094 Uiso 1 1 calc R . . . .
C123 C -0.1390(13) 0.14062(18) 1.0326(9) 0.072(3) Uani 1 1 d . . . . .
H12G H -0.228949 0.135380 0.991449 0.087 Uiso 1 1 calc R . . . .
H12H H -0.053049 0.145971 0.989590 0.087 Uiso 1 1 calc R . . . .
C110 C 0.2113(14) 0.18622(15) 0.8568(9) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.217362 0.187763 0.785814 0.085 Uiso 1 1 calc R . . . .
H11B H 0.097944 0.183460 0.872905 0.085 Uiso 1 1 calc R . . . .
C98 C 0.7481(13) 0.16017(17) 0.7420(9) 0.076(3) Uani 1 1 d . . . . .
H98A H 0.859752 0.161306 0.765608 0.091 Uiso 1 1 calc R . . . .
H98B H 0.680305 0.157646 0.799192 0.091 Uiso 1 1 calc R . . . .
C112 C 0.1728(16) 0.22899(16) 0.8789(10) 0.087(4) Uani 1 1 d . . . . .
H11C H 0.171709 0.230879 0.807967 0.105 Uiso 1 1 calc R . . . .
H11D H 0.060616 0.226620 0.898673 0.105 Uiso 1 1 calc R . . . .
C125 C -0.2288(15) 0.1818(2) 1.0388(11) 0.094(4) Uani 1 1 d . . . . .
H12I H -0.319047 0.178915 0.993850 0.113 Uiso 1 1 calc R . . . .
H12J H -0.134086 0.185476 0.999527 0.113 Uiso 1 1 calc R . . . .
C101 C 0.6801(18) 0.22549(19) 0.7104(10) 0.092(4) Uani 1 1 d . . . . .
H10E H 0.745997 0.227378 0.652014 0.111 Uiso 1 1 calc R . . . .
H10F H 0.567502 0.224463 0.688479 0.111 Uiso 1 1 calc R . . . .
C97 C 0.7369(16) 0.13959(18) 0.6813(9) 0.083(3) Uani 1 1 d . . . . .
H97A H 0.626169 0.138614 0.655929 0.099 Uiso 1 1 calc R . . . .
H97B H 0.807711 0.141784 0.625207 0.099 Uiso 1 1 calc R . . . .
C126 C -0.2691(15) 0.2023(2) 1.1003(12) 0.104(5) Uani 1 1 d . . . . .
H12K H -0.371155 0.199352 1.133662 0.125 Uiso 1 1 calc R . . . .
H12L H -0.185113 0.204107 1.150417 0.125 Uiso 1 1 calc R . . . .
C116 C 0.1103(18) 0.31400(17) 0.9269(11) 0.094(4) Uani 1 1 d . . . . .
H11E H -0.001568 0.311429 0.946740 0.113 Uiso 1 1 calc R . . . .
H11F H 0.107931 0.316302 0.856179 0.113 Uiso 1 1 calc R . . . .
C114 C 0.1418(16) 0.27152(16) 0.9009(10) 0.087(4) Uani 1 1 d . . . . .
H11G H 0.029224 0.269220 0.919944 0.104 Uiso 1 1 calc R . . . .
H11H H 0.141532 0.273651 0.830079 0.104 Uiso 1 1 calc R . . . .
C115 C 0.1939(18) 0.29307(18) 0.9438(12) 0.105(5) Uani 1 1 d . . . . .
H11I H 0.197049 0.290764 1.014510 0.126 Uiso 1 1 calc R . . . .
H11J H 0.305535 0.295527 0.923301 0.126 Uiso 1 1 calc R . . . .
C103 C 0.6587(18) 0.26880(19) 0.7225(11) 0.100(4) Uani 1 1 d . . . . .
H10G H 0.725361 0.270027 0.664043 0.120 Uiso 1 1 calc R . . . .
H10H H 0.546339 0.268093 0.699949 0.120 Uiso 1 1 calc R . . . .
C127 C -0.2839(17) 0.2242(2) 1.0456(12) 0.110(5) Uani 1 1 d . . . . .
H12M H -0.375458 0.222897 1.000190 0.132 Uiso 1 1 calc R . . . .
H12N H -0.186371 0.226270 1.006716 0.132 Uiso 1 1 calc R . . . .
C117 C 0.159(2) 0.3356(2) 0.9694(13) 0.121(6) Uani 1 1 d . . . . .
H11K H 0.158755 0.333585 1.040312 0.145 Uiso 1 1 calc R . . . .
H11L H 0.271692 0.338189 0.950787 0.145 Uiso 1 1 calc R . . . .
C105 C 0.638(2) 0.3117(2) 0.7319(12) 0.110(5) Uani 1 1 d . . . . .
H10I H 0.700039 0.312890 0.671684 0.132 Uiso 1 1 calc R . . . .
H10J H 0.524002 0.310998 0.712306 0.132 Uiso 1 1 calc R . . . .
C102 C 0.696(2) 0.2462(2) 0.7670(13) 0.121(6) Uani 1 1 d . . . . .
H10K H 0.807260 0.246917 0.791282 0.145 Uiso 1 1 calc R . . . .
H10L H 0.626430 0.244587 0.824104 0.145 Uiso 1 1 calc R . . . .
C100 C 0.7232(18) 0.2031(2) 0.7544(13) 0.121(6) Uani 1 1 d . . . . .
H10M H 0.836827 0.204038 0.774361 0.145 Uiso 1 1 calc R . . . .
H10N H 0.660036 0.201537 0.814033 0.145 Uiso 1 1 calc R . . . .
C111 C 0.2592(17) 0.20808(18) 0.9001(13) 0.112(6) Uani 1 1 d . . . . .
H11M H 0.257318 0.206032 0.970999 0.135 Uiso 1 1 calc R . . . .
H11N H 0.371974 0.210705 0.882424 0.135 Uiso 1 1 calc R . . . .
C129 C -0.3182(19) 0.2670(2) 1.0553(14) 0.121(6) Uani 1 1 d . . . . .
H12O H -0.409005 0.266004 1.009291 0.145 Uiso 1 1 calc R . . . .
H12P H -0.219886 0.268767 1.016864 0.145 Uiso 1 1 calc R . . . .
C128 C -0.3076(16) 0.2452(2) 1.1081(12) 0.113(5) Uani 1 1 d . . . . .
H12Q H -0.406654 0.243222 1.145682 0.135 Uiso 1 1 calc R . . . .
H12R H -0.217582 0.246181 1.154715 0.135 Uiso 1 1 calc R . . . .
C118 C 0.072(2) 0.3563(2) 0.9482(14) 0.128(6) Uani 1 1 d . . . . .
H11O H -0.041279 0.353522 0.964202 0.153 Uiso 1 1 calc R . . . .
H11P H 0.076595 0.358707 0.877580 0.153 Uiso 1 1 calc R . . . .
C104 C 0.676(2) 0.2897(2) 0.7734(14) 0.125(7) Uani 1 1 d . . . . .
H10O H 0.789255 0.290495 0.794663 0.150 Uiso 1 1 calc R . . . .
H10P H 0.611677 0.288267 0.832573 0.150 Uiso 1 1 calc R . . . .
C130 C -0.3394(17) 0.2884(2) 1.1150(14) 0.119(6) Uani 1 1 d . . . . .
H13A H -0.438958 0.286975 1.152623 0.143 Uiso 1 1 calc R . . . .
H13B H -0.249504 0.289524 1.161622 0.143 Uiso 1 1 calc R . . . .
C113 C 0.2250(18) 0.25042(18) 0.9204(13) 0.111(5) Uani 1 1 d . . . . .
H11Q H 0.226424 0.248398 0.991274 0.133 Uiso 1 1 calc R . . . .
H11R H 0.337213 0.252668 0.900603 0.133 Uiso 1 1 calc R . . . .
C131 C -0.347(2) 0.3102(2) 1.0577(16) 0.141(8) Uani 1 1 d . . . . .
H13C H -0.438637 0.309422 1.012061 0.170 Uiso 1 1 calc R . . . .
H13D H -0.248517 0.311736 1.019423 0.170 Uiso 1 1 calc R . . . .
C119 C 0.118(3) 0.3776(2) 0.9938(16) 0.159(9) Uani 1 1 d . . . . .
H11S H 0.233058 0.379918 0.986688 0.238 Uiso 1 1 calc GR . . . .
H11T H 0.091279 0.377047 1.062447 0.238 Uiso 1 1 calc GR . . . .
H11U H 0.060086 0.390166 0.962938 0.238 Uiso 1 1 calc GR . . . .
C106 C 0.659(2) 0.3329(3) 0.7820(18) 0.177(11) Uani 1 1 d . . . . .
H10Q H 0.631911 0.345497 0.738633 0.266 Uiso 1 1 calc GR . . . .
H10R H 0.770403 0.334343 0.803283 0.266 Uiso 1 1 calc GR . . . .
H10S H 0.588862 0.333296 0.838263 0.266 Uiso 1 1 calc GR . . . .
C132 C -0.366(2) 0.3312(3) 1.1214(16) 0.147(8) Uani 1 1 d . . . . .
H13E H -0.344380 0.344892 1.083296 0.221 Uiso 1 1 calc GR . . . .
H13F H -0.289872 0.330370 1.175461 0.221 Uiso 1 1 calc GR . . . .
H13G H -0.474912 0.331839 1.146232 0.221 Uiso 1 1 calc GR . . . .
Pd2 Pd 0.94962(5) 0.02002(2) 0.16721(3) 0.02714(11) Uani 1 1 d . . . . .
O2 O 0.5637(6) 0.09331(8) 0.1862(4) 0.0412(12) Uani 1 1 d . . . . .
N5 N 0.9388(6) 0.01111(9) 0.0293(4) 0.0284(12) Uani 1 1 d . . . . .
N6 N 1.0993(7) -0.00953(9) 0.1649(4) 0.0336(13) Uani 1 1 d . . . . .
N7 N 1.0904(7) 0.02475(11) 0.5421(4) 0.0364(14) Uani 1 1 d . . . . .
N8 N 0.9179(8) 0.05270(10) 0.5431(4) 0.0364(13) Uani 1 1 d . . . . .
C37 C 0.7351(8) 0.06247(11) 0.1736(5) 0.0309(14) Uani 1 1 d . . . . .
H37 H 0.759849 0.064643 0.239952 0.037 Uiso 1 1 calc R . . . .
C25 C 1.0214(8) -0.00716(11) -0.0016(5) 0.0301(14) Uani 1 1 d . . . . .
C38 C 0.6270(8) 0.07714(11) 0.1274(5) 0.0308(14) Uani 1 1 d . . . . .
C26 C 1.1096(8) -0.01896(13) 0.0766(5) 0.0341(14) Uani 1 1 d . . . . .
C45 C 1.0741(9) 0.03177(15) 0.6369(6) 0.0467(19) Uani 1 1 d . . . . .
H45 H 1.126659 0.025510 0.691779 0.056 Uiso 1 1 calc R . . . .
C36 C 0.8061(8) 0.04484(10) 0.1236(5) 0.0287(14) Uani 1 1 d . . . . .
C30 C 1.2009(8) -0.03829(12) 0.0607(6) 0.0383(17) Uani 1 1 d . . . . .
H30 H 1.204197 -0.045044 -0.001494 0.046 Uiso 1 1 calc R . . . .
C27 C 1.1795(8) -0.01904(18) 0.2385(5) 0.0364(16) Uani 1 1 d . . . . .
H27 H 1.170249 -0.012610 0.301081 0.044 Uiso 1 1 calc R . . . .
C46 C 0.9688(11) 0.04926(16) 0.6365(6) 0.051(2) Uani 1 1 d . . . . .
H46 H 0.935819 0.057684 0.691324 0.061 Uiso 1 1 calc R . . . .
C28 C 1.2746(9) -0.03781(14) 0.2263(6) 0.0416(18) Uani 1 1 d . . . . .
H28 H 1.331527 -0.044037 0.279601 0.050 Uiso 1 1 calc R . . . .
C40 C 0.5885(9) 0.07459(12) 0.0305(5) 0.0347(16) Uani 1 1 d . . . . .
H40 H 0.512509 0.084307 0.000317 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8390(8) 0.01853(13) -0.1279(5) 0.0339(14) Uani 1 1 d . . . . .
H33 H 0.774976 0.027275 -0.170887 0.041 Uiso 1 1 calc R . . . .
C31 C 1.0143(8) -0.01316(11) -0.0975(5) 0.0338(15) Uani 1 1 d . . . . .
H31 H 1.069339 -0.026227 -0.119883 0.041 Uiso 1 1 calc R . . . .
C44 C 0.9940(8) 0.03774(11) 0.4861(5) 0.0283(14) Uani 1 1 d . . . . .
C35 C 0.7685(8) 0.04261(11) 0.0222(5) 0.0285(14) Uani 1 1 d . . . . .
C43 C 0.9737(8) 0.03477(12) 0.3858(5) 0.0306(15) Uani 1 1 d . . . . .
C42 C 0.9629(8) 0.02989(12) 0.3015(5) 0.0284(15) Uani 1 1 d . . . . .
C47 C 0.8074(11) 0.06970(14) 0.5089(6) 0.0481(19) Uani 1 1 d . . . . .
H47A H 0.758848 0.064637 0.448005 0.072 Uiso 1 1 calc GR . . . .
H47B H 0.864475 0.084024 0.498406 0.072 Uiso 1 1 calc GR . . . .
H47C H 0.723716 0.072016 0.556895 0.072 Uiso 1 1 calc GR . . . .
C41 C 0.6634(8) 0.05754(12) -0.0215(5) 0.0329(15) Uani 1 1 d . . . . .
H41 H 0.641891 0.056124 -0.088669 0.040 Uiso 1 1 calc R . . . .
C29 C 1.2870(10) -0.04756(13) 0.1367(7) 0.048(2) Uani 1 1 d . . . . .
H29 H 1.353559 -0.060433 0.126998 0.057 Uiso 1 1 calc R . . . .
C34 C 0.8472(7) 0.02408(10) -0.0294(5) 0.0283(14) Uani 1 1 d . . . . .
C32 C 0.9253(9) 0.00022(12) -0.1613(5) 0.0366(16) Uani 1 1 d . . . . .
H32 H 0.924087 -0.003311 -0.228130 0.044 Uiso 1 1 calc R . . . .
C48 C 1.1904(10) 0.00646(15) 0.5092(6) 0.049(2) Uani 1 1 d . . . . .
H48A H 1.280146 0.004445 0.554277 0.073 Uiso 1 1 calc GR . . . .
H48B H 1.231302 0.010085 0.445023 0.073 Uiso 1 1 calc GR . . . .
H48C H 1.127849 -0.007603 0.506049 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.4431(11) 0.10782(16) 0.1457(7) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.409243 0.118880 0.194281 0.083 Uiso 1 1 calc GR . . . .
H39B H 0.351197 0.098633 0.125337 0.083 Uiso 1 1 calc GR . . . .
H39C H 0.486385 0.115869 0.089820 0.083 Uiso 1 1 calc GR . . . .
Pd1 Pd 0.32446(5) 0.48243(2) 0.76291(3) 0.02805(11) Uani 1 1 d . . . . .
O1 O -0.0590(7) 0.40905(9) 0.7822(4) 0.0437(13) Uani 1 1 d . . . . .
N1 N 0.3125(6) 0.49153(9) 0.6255(4) 0.0278(12) Uani 1 1 d . . . . .
N2 N 0.4739(7) 0.51185(9) 0.7614(4) 0.0308(12) Uani 1 1 d . . . . .
N3 N 0.2870(8) 0.44949(12) 1.1369(5) 0.0402(15) Uani 1 1 d . . . . .
N4 N 0.4540(7) 0.47690(11) 1.1395(4) 0.0402(15) Uani 1 1 d . . . . .
C18 C 0.3340(8) 0.47236(12) 0.8972(5) 0.0311(15) Uani 1 1 d . . . . .
C20 C 0.3618(8) 0.46420(13) 1.0815(5) 0.0345(16) Uani 1 1 d . . . . .
C17 C 0.0351(8) 0.44501(12) 0.5740(5) 0.0332(15) Uani 1 1 d . . . . .
H17 H 0.009683 0.446658 0.507424 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2218(8) 0.47856(11) 0.5661(5) 0.0294(14) Uani 1 1 d . . . . .
C16 C -0.0362(8) 0.42790(12) 0.6265(6) 0.0354(16) Uani 1 1 d . . . . .
H16 H -0.111854 0.418032 0.596869 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2142(8) 0.48414(13) 0.4686(5) 0.0345(14) Uani 1 1 d . . . . .
H9 H 0.153058 0.475149 0.424968 0.041 Uiso 1 1 calc R . . . .
C19 C 0.3461(8) 0.46704(12) 0.9821(5) 0.0320(15) Uani 1 1 d . . . . .
C11 C 0.1440(8) 0.45995(11) 0.6172(5) 0.0280(13) Uani 1 1 d . . . . .
C12 C 0.1821(8) 0.45773(11) 0.7175(5) 0.0279(13) Uani 1 1 d . . . . .
C2 C 0.4848(7) 0.52162(13) 0.6727(5) 0.0337(14) Uani 1 1 d . . . . .
C8 C 0.2969(9) 0.50294(13) 0.4361(5) 0.0373(16) Uani 1 1 d . . . . .
H8 H 0.290909 0.506955 0.369752 0.045 Uiso 1 1 calc R . . . .
C23 C 0.5576(10) 0.49535(16) 1.1076(6) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.615476 0.490581 1.049885 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.634147 0.499101 1.159026 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.492589 0.508762 1.092458 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.3883(9) 0.51600(12) 0.4986(5) 0.0382(16) Uani 1 1 d . . . . .
H7 H 0.446664 0.528767 0.476164 0.046 Uiso 1 1 calc R . . . .
C1 C 0.3919(8) 0.50987(12) 0.5946(5) 0.0340(15) Uani 1 1 d . . . . .
C14 C 0.0039(8) 0.42536(12) 0.7224(5) 0.0321(15) Uani 1 1 d . . . . .
C6 C 0.5750(9) 0.54086(12) 0.6566(6) 0.0430(18) Uani 1 1 d . . . . .
H6 H 0.577986 0.547563 0.594246 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5558(8) 0.52129(18) 0.8341(6) 0.0392(16) Uani 1 1 d . . . . .
H3 H 0.548305 0.514514 0.896140 0.047 Uiso 1 1 calc R . . . .
C22 C 0.4374(9) 0.46999(18) 1.2324(5) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.490610 0.476205 1.287128 0.060 Uiso 1 1 calc R . . . .
C5 C 0.6611(9) 0.55029(14) 0.7326(7) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.726116 0.563293 0.722391 0.057 Uiso 1 1 calc R . . . .
C21 C 0.3332(10) 0.45294(18) 1.2327(6) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.297283 0.444722 1.287425 0.064 Uiso 1 1 calc R . . . .
C15 C -0.1813(12) 0.39485(17) 0.7434(8) 0.062(3) Uani 1 1 d . . . . .
H15A H -0.138951 0.386175 0.688932 0.093 Uiso 1 1 calc GR . . . .
H15B H -0.270911 0.404259 0.721216 0.093 Uiso 1 1 calc GR . . . .
H15C H -0.218108 0.384339 0.793324 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.1730(10) 0.43221(14) 1.1045(6) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.130793 0.436369 1.040781 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.084986 0.431233 1.150488 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.226930 0.417463 1.100567 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.6517(9) 0.54052(14) 0.8243(7) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.708325 0.546734 0.877822 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1114(8) 0.44007(11) 0.7689(5) 0.0310(14) Uani 1 1 d . . . . .
H13 H 0.136012 0.438018 0.835376 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4989(4) 0.39053(6) 0.1949(3) 0.0893(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6365(9) 0.39946(11) 0.0110(3) 0.181(3) Uani 1 1 d . . . . .
C49 C 0.6714(15) 0.3974(2) 0.1341(8) 0.077(3) Uani 1 1 d . . . . .
H49A H 0.753453 0.385637 0.146635 0.092 Uiso 1 1 calc R . . . .
H49B H 0.713108 0.412099 0.158513 0.092 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1348(4) 0.10992(6) 0.6047(2) 0.0863(9) Uani 1 1 d . . . . .
Cl4 Cl 0.2655(9) 0.10311(11) 0.4153(3) 0.171(2) Uani 1 1 d . . . . .
C50 C 0.3052(16) 0.10626(19) 0.5362(9) 0.079(3) Uani 1 1 d . . . . .
H50A H 0.376030 0.119573 0.545562 0.095 Uiso 1 1 calc R . . . .
H50B H 0.363291 0.092658 0.559675 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.453(5) . ?
S1 O4 1.450(5) . ?
S1 O5 1.450(6) . ?
S1 C51 1.777(7) . ?
O6 C52 1.379(8) . ?
O6 C53 1.452(9) . ?
O7 C65 1.386(8) . ?
O7 C66 1.428(10) . ?
O8 C78 1.360(8) . ?
O8 C79 1.436(10) . ?
C52 C51 1.402(9) . ?
C52 C65 1.377(10) . ?
C51 C92 1.366(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.400(10) . ?
C91 C78 1.395(10) . ?
C92 H92 0.9500 . ?
C65 C78 1.405(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.518(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.498(11) . ?
C54 C55 1.550(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.482(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.440(15) . ?
C75 C76 1.443(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.487(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.510(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.497(15) . ?
C83 C82 1.480(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.520(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.465(14) . ?
C71 C70 1.464(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.438(15) . ?
C73 C74 1.450(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.468(13) . ?
C69 C70 1.462(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.484(14) . ?
C62 C63 1.457(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.481(13) . ?
C58 C59 1.484(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.488(14) . ?
C60 C61 1.478(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.502(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.495(19) . ?
C85 C86 1.495(17) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.496(18) . ?
C88 C89 1.48(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.484(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.454(18) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.48(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.51(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
S2 O9 1.447(6) . ?
S2 O10 1.451(5) . ?
S2 O11 1.449(5) . ?
S2 C93 1.787(7) . ?
O12 C95 1.451(9) . ?
O12 C94 1.362(8) . ?
O14 C120 1.361(9) . ?
O14 C121 1.437(10) . ?
O13 C107 1.375(8) . ?
O13 C108 1.421(10) . ?
C120 C133 1.402(10) . ?
C120 C107 1.374(10) . ?
C133 H133 0.9500 . ?
C133 C134 1.377(10) . ?
C107 C94 1.395(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.495(11) . ?
C134 H134 0.9500 . ?
C134 C93 1.402(10) . ?
C93 C94 1.408(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.463(15) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C109 1.463(13) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.496(11) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.484(16) . ?
C99 C100 1.428(16) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.514(16) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C123 1.523(13) . ?
C124 C125 1.500(19) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C109 C110 1.483(14) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.474(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C97 1.478(14) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C111 1.456(15) . ?
C112 C113 1.451(14) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C125 C126 1.517(15) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.457(16) . ?
C101 C100 1.492(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C126 C127 1.50(2) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C116 C115 1.434(15) . ?
C116 C117 1.457(15) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C115 1.465(14) . ?
C114 C113 1.448(15) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C102 1.495(17) . ?
C103 C104 1.424(17) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C127 C128 1.526(15) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C117 C118 1.451(18) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C104 1.451(18) . ?
C105 C106 1.438(19) . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C100 H10M 0.9900 . ?
C100 H10N 0.9900 . ?
C111 H11M 0.9900 . ?
C111 H11N 0.9900 . ?
C129 H12O 0.9900 . ?
C129 H12P 0.9900 . ?
C129 C128 1.48(2) . ?
C129 C130 1.519(17) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C118 H11O 0.9900 . ?
C118 H11P 0.9900 . ?
C118 C119 1.452(18) . ?
C104 H10O 0.9900 . ?
C104 H10P 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.51(2) . ?
C113 H11Q 0.9900 . ?
C113 H11R 0.9900 . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.53(2) . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
Pd2 N5 1.984(6) . ?
Pd2 N6 2.143(6) . ?
Pd2 C36 1.983(7) . ?
Pd2 C42 1.953(7) . ?
O2 C38 1.363(8) . ?
O2 C39 1.433(9) . ?
N5 C25 1.350(9) . ?
N5 C34 1.350(8) . ?
N6 C26 1.347(9) . ?
N6 C27 1.340(9) . ?
N7 C45 1.385(10) . ?
N7 C44 1.353(9) . ?
N7 C48 1.440(10) . ?
N8 C46 1.375(10) . ?
N8 C44 1.347(9) . ?
N8 C47 1.440(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(10) . ?
C37 C36 1.385(10) . ?
C25 C26 1.480(10) . ?
C25 C31 1.375(10) . ?
C38 C40 1.387(10) . ?
C26 C30 1.389(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.355(13) . ?
C36 C35 1.443(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(12) . ?
C46 H46 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.373(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(9) . ?
C33 C32 1.379(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(10) . ?
C44 C43 1.410(9) . ?
C35 C41 1.380(9) . ?
C35 C34 1.463(9) . ?
C43 C42 1.205(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C41 H41 0.9500 . ?
C29 H29 0.9500 . ?
C32 H32 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Pd1 N1 1.980(6) . ?
Pd1 N2 2.136(6) . ?
Pd1 C18 1.954(8) . ?
Pd1 C12 1.979(7) . ?
O1 C14 1.375(9) . ?
O1 C15 1.423(10) . ?
N1 C10 1.352(9) . ?
N1 C1 1.340(9) . ?
N2 C2 1.361(9) . ?
N2 C3 1.336(9) . ?
N3 C20 1.319(10) . ?
N3 C21 1.395(11) . ?
N3 C24 1.462(11) . ?
N4 C20 1.338(10) . ?
N4 C23 1.460(11) . ?
N4 C22 1.358(10) . ?
C18 C19 1.222(10) . ?
C20 C19 1.393(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(10) . ?
C17 C11 1.398(9) . ?
C10 C9 1.393(9) . ?
C10 C11 1.460(9) . ?
C16 H16 0.9500 . ?
C16 C14 1.377(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(11) . ?
C11 C12 1.430(9) . ?
C12 C13 1.394(9) . ?
C2 C1 1.497(10) . ?
C2 C6 1.380(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C1 1.379(10) . ?
C14 C13 1.402(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(13) . ?
C22 H22 0.9500 . ?
C22 C21 1.330(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(13) . ?
C21 H21 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
Cl1 C49 1.727(12) . ?
Cl2 C49 1.734(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl3 C50 1.734(13) . ?
Cl4 C50 1.716(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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
O3 S1 C51 105.7(3) . . ?
O4 S1 O3 112.5(3) . . ?
O4 S1 C51 106.8(3) . . ?
O5 S1 O3 112.1(3) . . ?
O5 S1 O4 112.9(3) . . ?
O5 S1 C51 106.1(3) . . ?
C52 O6 C53 113.7(5) . . ?
C65 O7 C66 115.2(6) . . ?
C78 O8 C79 118.7(6) . . ?
O6 C52 C51 120.5(6) . . ?
C65 C52 O6 119.3(6) . . ?
C65 C52 C51 120.2(6) . . ?
C52 C51 S1 121.3(5) . . ?
C92 C51 S1 120.3(5) . . ?
C92 C51 C52 118.5(6) . . ?
C92 C91 H91 120.5 . . ?
C78 C91 H91 120.5 . . ?
C78 C91 C92 118.9(6) . . ?
C51 C92 C91 122.5(6) . . ?
C51 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
O7 C65 C78 118.6(6) . . ?
C52 C65 O7 120.0(6) . . ?
C52 C65 C78 121.2(6) . . ?
O8 C78 C91 125.3(6) . . ?
O8 C78 C65 116.0(6) . . ?
C91 C78 C65 118.7(6) . . ?
O8 C79 H79A 110.6 . . ?
O8 C79 H79B 110.6 . . ?
O8 C79 C80 105.9(7) . . ?
H79A C79 H79B 108.7 . . ?
C80 C79 H79A 110.6 . . ?
C80 C79 H79B 110.6 . . ?
H54A C54 H54B 108.0 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.1(7) . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
O7 C66 H66A 110.0 . . ?
O7 C66 H66B 110.0 . . ?
O7 C66 C67 108.3(8) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
H75A C75 H75B 106.6 . . ?
C74 C75 H75A 106.7 . . ?
C74 C75 H75B 106.7 . . ?
C74 C75 C76 122.6(12) . . ?
C76 C75 H75A 106.7 . . ?
C76 C75 H75B 106.7 . . ?
C66 C67 H67A 108.0 . . ?
C66 C67 H67B 108.0 . . ?
C66 C67 C68 117.1(9) . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 H67A 108.0 . . ?
C68 C67 H67B 108.0 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 C79 113.2(9) . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
H83A C83 H83B 107.3 . . ?
C84 C83 H83A 108.1 . . ?
C84 C83 H83B 108.1 . . ?
C82 C83 H83A 108.1 . . ?
C82 C83 H83B 108.1 . . ?
C82 C83 C84 116.7(13) . . ?
O6 C53 C54 108.7(7) . . ?
O6 C53 H53A 109.9 . . ?
O6 C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C80 C81 H81A 108.1 . . ?
C80 C81 H81B 108.1 . . ?
C80 C81 C82 116.6(11) . . ?
H81A C81 H81B 107.3 . . ?
C82 C81 H81A 108.1 . . ?
C82 C81 H81B 108.1 . . ?
H71A C71 H71B 106.7 . . ?
C72 C71 H71A 106.9 . . ?
C72 C71 H71B 106.9 . . ?
C70 C71 H71A 106.9 . . ?
C70 C71 H71B 106.9 . . ?
C70 C71 C72 121.6(11) . . ?
H73A C73 H73B 106.6 . . ?
C72 C73 H73A 106.6 . . ?
C72 C73 H73B 106.6 . . ?
C72 C73 C74 122.9(12) . . ?
C74 C73 H73A 106.6 . . ?
C74 C73 H73B 106.6 . . ?
H69A C69 H69B 106.7 . . ?
C68 C69 H69A 106.9 . . ?
C68 C69 H69B 106.9 . . ?
C70 C69 H69A 106.9 . . ?
C70 C69 H69B 106.9 . . ?
C70 C69 C68 121.6(11) . . ?
C67 C68 H68A 108.3 . . ?
C67 C68 H68B 108.3 . . ?
C69 C68 C67 116.0(10) . . ?
C69 C68 H68A 108.3 . . ?
C69 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.3(7) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H62A C62 H62B 107.0 . . ?
C61 C62 H62A 107.5 . . ?
C61 C62 H62B 107.5 . . ?
C63 C62 H62A 107.5 . . ?
C63 C62 H62B 107.5 . . ?
C63 C62 C61 119.4(12) . . ?
H58A C58 H58B 107.3 . . ?
C57 C58 H58A 108.0 . . ?
C57 C58 H58B 108.0 . . ?
C57 C58 C59 117.2(10) . . ?
C59 C58 H58A 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H60A C60 H60B 107.2 . . ?
C59 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C61 C60 C59 117.7(11) . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 C55 113.2(8) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C71 C72 H72A 107.0 . . ?
C71 C72 H72B 107.0 . . ?
C73 C72 C71 121.5(12) . . ?
C73 C72 H72A 107.0 . . ?
C73 C72 H72B 107.0 . . ?
H72A C72 H72B 106.7 . . ?
C58 C57 C56 118.3(10) . . ?
C58 C57 H57A 107.7 . . ?
C58 C57 H57B 107.7 . . ?
C56 C57 H57A 107.7 . . ?
C56 C57 H57B 107.7 . . ?
H57A C57 H57B 107.1 . . ?
C58 C59 C60 118.0(10) . . ?
C58 C59 H59A 107.8 . . ?
C58 C59 H59B 107.8 . . ?
C60 C59 H59A 107.8 . . ?
C60 C59 H59B 107.8 . . ?
H59A C59 H59B 107.1 . . ?
C62 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
C60 C61 C62 118.7(11) . . ?
C60 C61 H61A 107.6 . . ?
C60 C61 H61B 107.6 . . ?
H61A C61 H61B 107.1 . . ?
C71 C70 H70A 107.4 . . ?
C71 C70 H70B 107.4 . . ?
C69 C70 C71 119.7(11) . . ?
C69 C70 H70A 107.4 . . ?
C69 C70 H70B 107.4 . . ?
H70A C70 H70B 106.9 . . ?
H85A C85 H85B 107.4 . . ?
C84 C85 H85A 108.3 . . ?
C84 C85 H85B 108.3 . . ?
C86 C85 H85A 108.3 . . ?
C86 C85 H85B 108.3 . . ?
C86 C85 C84 116.1(14) . . ?
C83 C84 H84A 108.2 . . ?
C83 C84 H84B 108.2 . . ?
C85 C84 C83 116.4(13) . . ?
C85 C84 H84A 108.2 . . ?
C85 C84 H84B 108.2 . . ?
H84A C84 H84B 107.3 . . ?
C75 C74 C73 123.6(12) . . ?
C75 C74 H74A 106.4 . . ?
C75 C74 H74B 106.4 . . ?
C73 C74 H74A 106.4 . . ?
C73 C74 H74B 106.4 . . ?
H74A C74 H74B 106.5 . . ?
H88A C88 H88B 107.3 . . ?
C87 C88 H88A 108.1 . . ?
C87 C88 H88B 108.1 . . ?
C89 C88 H88A 108.1 . . ?
C89 C88 H88B 108.1 . . ?
C89 C88 C87 116.7(16) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
C83 C82 C81 116.1(12) . . ?
C83 C82 H82A 108.3 . . ?
C83 C82 H82B 108.3 . . ?
C81 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C75 C76 H76A 107.0 . . ?
C75 C76 H76B 107.0 . . ?
C75 C76 C77 121.1(15) . . ?
H76A C76 H76B 106.8 . . ?
C77 C76 H76A 107.0 . . ?
C77 C76 H76B 107.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C85 C86 H86A 108.1 . . ?
C85 C86 H86B 108.1 . . ?
H86A C86 H86B 107.3 . . ?
C87 C86 C85 117.0(15) . . ?
C87 C86 H86A 108.1 . . ?
C87 C86 H86B 108.1 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
C62 C63 C64 119.3(13) . . ?
C62 C63 H63A 107.5 . . ?
C62 C63 H63B 107.5 . . ?
C64 C63 H63A 107.5 . . ?
C64 C63 H63B 107.5 . . ?
H63A C63 H63B 107.0 . . ?
C88 C87 H87A 107.9 . . ?
C88 C87 H87B 107.9 . . ?
C86 C87 C88 117.7(15) . . ?
C86 C87 H87A 107.9 . . ?
C86 C87 H87B 107.9 . . ?
H87A C87 H87B 107.2 . . ?
C88 C89 C90 115.5(18) . . ?
C88 C89 H89A 108.4 . . ?
C88 C89 H89B 108.4 . . ?
C90 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
H89A C89 H89B 107.5 . . ?
O9 S2 O10 112.5(3) . . ?
O9 S2 O11 112.9(3) . . ?
O9 S2 C93 105.4(3) . . ?
O10 S2 C93 107.0(3) . . ?
O11 S2 O10 112.8(3) . . ?
O11 S2 C93 105.4(3) . . ?
C94 O12 C95 114.1(5) . . ?
C120 O14 C121 119.6(6) . . ?
C107 O13 C108 116.5(6) . . ?
O14 C120 C133 124.1(7) . . ?
O14 C120 C107 116.2(6) . . ?
C107 C120 C133 119.6(7) . . ?
C120 C133 H133 120.1 . . ?
C134 C133 C120 119.7(7) . . ?
C134 C133 H133 120.1 . . ?
O13 C107 C94 118.1(6) . . ?
C120 C107 O13 120.4(6) . . ?
C120 C107 C94 121.4(7) . . ?
O12 C95 H95A 109.8 . . ?
O12 C95 H95B 109.8 . . ?
O12 C95 C96 109.2(7) . . ?
H95A C95 H95B 108.3 . . ?
C96 C95 H95A 109.8 . . ?
C96 C95 H95B 109.8 . . ?
C133 C134 H134 119.4 . . ?
C133 C134 C93 121.3(7) . . ?
C93 C134 H134 119.4 . . ?
C134 C93 S2 120.6(5) . . ?
C134 C93 C94 118.7(6) . . ?
C94 C93 S2 120.7(5) . . ?
O12 C94 C107 120.2(6) . . ?
O12 C94 C93 120.5(6) . . ?
C107 C94 C93 119.3(6) . . ?
C95 C96 H96A 107.4 . . ?
C95 C96 H96B 107.4 . . ?
H96A C96 H96B 106.9 . . ?
C97 C96 C95 119.8(10) . . ?
C97 C96 H96A 107.4 . . ?
C97 C96 H96B 107.4 . . ?
O13 C108 H10A 110.0 . . ?
O13 C108 H10B 110.0 . . ?
O13 C108 C109 108.6(8) . . ?
H10A C108 H10B 108.4 . . ?
C109 C108 H10A 110.0 . . ?
C109 C108 H10B 110.0 . . ?
O14 C121 H12A 110.3 . . ?
O14 C121 H12B 110.3 . . ?
O14 C121 C122 106.9(7) . . ?
H12A C121 H12B 108.6 . . ?
C122 C121 H12A 110.3 . . ?
C122 C121 H12B 110.3 . . ?
H99A C99 H99B 106.7 . . ?
C98 C99 H99A 106.9 . . ?
C98 C99 H99B 106.9 . . ?
C100 C99 H99A 106.9 . . ?
C100 C99 H99B 106.9 . . ?
C100 C99 C98 121.6(12) . . ?
C121 C122 H12C 108.5 . . ?
C121 C122 H12D 108.5 . . ?
C121 C122 C123 115.3(9) . . ?
H12C C122 H12D 107.5 . . ?
C123 C122 H12C 108.5 . . ?
C123 C122 H12D 108.5 . . ?
H12E C124 H12F 107.6 . . ?
C123 C124 H12E 108.7 . . ?
C123 C124 H12F 108.7 . . ?
C125 C124 H12E 108.7 . . ?
C125 C124 H12F 108.7 . . ?
C125 C124 C123 114.3(11) . . ?
C108 C109 H10C 107.8 . . ?
C108 C109 H10D 107.8 . . ?
C108 C109 C110 117.9(9) . . ?
H10C C109 H10D 107.2 . . ?
C110 C109 H10C 107.8 . . ?
C110 C109 H10D 107.8 . . ?
C122 C123 C124 113.1(10) . . ?
C122 C123 H12G 109.0 . . ?
C122 C123 H12H 109.0 . . ?
C124 C123 H12G 109.0 . . ?
C124 C123 H12H 109.0 . . ?
H12G C123 H12H 107.8 . . ?
C109 C110 H11A 108.0 . . ?
C109 C110 H11B 108.0 . . ?
H11A C110 H11B 107.2 . . ?
C111 C110 C109 117.2(10) . . ?
C111 C110 H11A 108.0 . . ?
C111 C110 H11B 108.0 . . ?
C99 C98 H98A 107.4 . . ?
C99 C98 H98B 107.4 . . ?
H98A C98 H98B 106.9 . . ?
C97 C98 C99 119.6(11) . . ?
C97 C98 H98A 107.4 . . ?
C97 C98 H98B 107.4 . . ?
H11C C112 H11D 106.8 . . ?
C111 C112 H11C 107.2 . . ?
C111 C112 H11D 107.2 . . ?
C113 C112 H11C 107.2 . . ?
C113 C112 H11D 107.2 . . ?
C113 C112 C111 120.4(11) . . ?
C124 C125 H12I 108.6 . . ?
C124 C125 H12J 108.6 . . ?
C124 C125 C126 114.8(13) . . ?
H12I C125 H12J 107.5 . . ?
C126 C125 H12I 108.6 . . ?
C126 C125 H12J 108.6 . . ?
H10E C101 H10F 106.9 . . ?
C102 C101 H10E 107.3 . . ?
C102 C101 H10F 107.3 . . ?
C102 C101 C100 119.9(13) . . ?
C100 C101 H10E 107.3 . . ?
C100 C101 H10F 107.3 . . ?
C96 C97 C98 118.3(11) . . ?
C96 C97 H97A 107.7 . . ?
C96 C97 H97B 107.7 . . ?
C98 C97 H97A 107.7 . . ?
C98 C97 H97B 107.7 . . ?
H97A C97 H97B 107.1 . . ?
C125 C126 H12K 108.6 . . ?
C125 C126 H12L 108.6 . . ?
H12K C126 H12L 107.6 . . ?
C127 C126 C125 114.6(13) . . ?
C127 C126 H12K 108.6 . . ?
C127 C126 H12L 108.6 . . ?
H11E C116 H11F 106.5 . . ?
C115 C116 H11E 106.5 . . ?
C115 C116 H11F 106.5 . . ?
C115 C116 C117 123.2(12) . . ?
C117 C116 H11E 106.5 . . ?
C117 C116 H11F 106.5 . . ?
H11G C114 H11H 106.7 . . ?
C115 C114 H11G 106.9 . . ?
C115 C114 H11H 106.9 . . ?
C113 C114 H11G 106.9 . . ?
C113 C114 H11H 106.9 . . ?
C113 C114 C115 121.7(11) . . ?
C116 C115 C114 122.3(11) . . ?
C116 C115 H11I 106.8 . . ?
C116 C115 H11J 106.8 . . ?
C114 C115 H11I 106.8 . . ?
C114 C115 H11J 106.8 . . ?
H11I C115 H11J 106.6 . . ?
H10G C103 H10H 106.6 . . ?
C102 C103 H10G 106.6 . . ?
C102 C103 H10H 106.6 . . ?
C104 C103 H10G 106.6 . . ?
C104 C103 H10H 106.6 . . ?
C104 C103 C102 122.8(13) . . ?
C126 C127 H12M 108.6 . . ?
C126 C127 H12N 108.6 . . ?
C126 C127 C128 114.8(14) . . ?
H12M C127 H12N 107.5 . . ?
C128 C127 H12M 108.6 . . ?
C128 C127 H12N 108.6 . . ?
C116 C117 H11K 107.1 . . ?
C116 C117 H11L 107.1 . . ?
H11K C117 H11L 106.8 . . ?
C118 C117 C116 120.8(14) . . ?
C118 C117 H11K 107.1 . . ?
C118 C117 H11L 107.1 . . ?
H10I C105 H10J 106.4 . . ?
C104 C105 H10I 106.4 . . ?
C104 C105 H10J 106.4 . . ?
C106 C105 H10I 106.4 . . ?
C106 C105 H10J 106.4 . . ?
C106 C105 C104 123.8(15) . . ?
C101 C102 C103 120.3(14) . . ?
C101 C102 H10K 107.3 . . ?
C101 C102 H10L 107.3 . . ?
C103 C102 H10K 107.3 . . ?
C103 C102 H10L 107.3 . . ?
H10K C102 H10L 106.9 . . ?
C99 C100 C101 120.5(14) . . ?
C99 C100 H10M 107.2 . . ?
C99 C100 H10N 107.2 . . ?
C101 C100 H10M 107.2 . . ?
C101 C100 H10N 107.2 . . ?
H10M C100 H10N 106.8 . . ?
C110 C111 H11M 107.0 . . ?
C110 C111 H11N 107.0 . . ?
C112 C111 C110 121.5(12) . . ?
C112 C111 H11M 107.0 . . ?
C112 C111 H11N 107.0 . . ?
H11M C111 H11N 106.7 . . ?
H12O C129 H12P 107.3 . . ?
C128 C129 H12O 108.0 . . ?
C128 C129 H12P 108.0 . . ?
C128 C129 C130 117.2(16) . . ?
C130 C129 H12O 108.0 . . ?
C130 C129 H12P 108.0 . . ?
C127 C128 H12Q 108.4 . . ?
C127 C128 H12R 108.4 . . ?
C129 C128 C127 115.5(14) . . ?
C129 C128 H12Q 108.4 . . ?
C129 C128 H12R 108.4 . . ?
H12Q C128 H12R 107.5 . . ?
C117 C118 H11O 107.2 . . ?
C117 C118 H11P 107.2 . . ?
C117 C118 C119 120.4(15) . . ?
H11O C118 H11P 106.9 . . ?
C119 C118 H11O 107.2 . . ?
C119 C118 H11P 107.2 . . ?
C103 C104 C105 123.5(15) . . ?
C103 C104 H10O 106.5 . . ?
C103 C104 H10P 106.5 . . ?
C105 C104 H10O 106.5 . . ?
C105 C104 H10P 106.5 . . ?
H10O C104 H10P 106.5 . . ?
C129 C130 H13A 108.5 . . ?
C129 C130 H13B 108.5 . . ?
H13A C130 H13B 107.5 . . ?
C131 C130 C129 115.0(16) . . ?
C131 C130 H13A 108.5 . . ?
C131 C130 H13B 108.5 . . ?
C112 C113 H11Q 106.9 . . ?
C112 C113 H11R 106.9 . . ?
C114 C113 C112 121.9(12) . . ?
C114 C113 H11Q 106.9 . . ?
C114 C113 H11R 106.9 . . ?
H11Q C113 H11R 106.7 . . ?
C130 C131 H13C 109.0 . . ?
C130 C131 H13D 109.0 . . ?
C130 C131 C132 112.8(18) . . ?
H13C C131 H13D 107.8 . . ?
C132 C131 H13C 109.0 . . ?
C132 C131 H13D 109.0 . . ?
C118 C119 H11S 109.5 . . ?
C118 C119 H11T 109.5 . . ?
C118 C119 H11U 109.5 . . ?
H11S C119 H11T 109.5 . . ?
H11S C119 H11U 109.5 . . ?
H11T C119 H11U 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
C105 C106 H10S 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13F 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
N5 Pd2 N6 78.1(2) . . ?
C36 Pd2 N5 83.0(3) . . ?
C36 Pd2 N6 161.0(2) . . ?
C42 Pd2 N5 177.9(3) . . ?
C42 Pd2 N6 103.1(3) . . ?
C42 Pd2 C36 95.8(3) . . ?
C38 O2 C39 117.2(6) . . ?
C25 N5 Pd2 119.8(5) . . ?
C25 N5 C34 123.3(6) . . ?
C34 N5 Pd2 116.9(4) . . ?
C26 N6 Pd2 112.9(5) . . ?
C27 N6 Pd2 128.1(6) . . ?
C27 N6 C26 119.0(7) . . ?
C45 N7 C48 125.8(6) . . ?
C44 N7 C45 108.3(6) . . ?
C44 N7 C48 125.9(6) . . ?
C46 N8 C47 127.3(7) . . ?
C44 N8 C46 108.2(7) . . ?
C44 N8 C47 124.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
N5 C25 C26 113.2(6) . . ?
N5 C25 C31 119.5(6) . . ?
C31 C25 C26 127.2(6) . . ?
O2 C38 C37 114.1(6) . . ?
O2 C38 C40 124.5(7) . . ?
C40 C38 C37 121.3(6) . . ?
N6 C26 C25 115.9(6) . . ?
N6 C26 C30 121.4(7) . . ?
C30 C26 C25 122.7(7) . . ?
N7 C45 H45 126.5 . . ?
C46 C45 N7 107.0(7) . . ?
C46 C45 H45 126.5 . . ?
C37 C36 Pd2 131.3(5) . . ?
C37 C36 C35 117.7(6) . . ?
C35 C36 Pd2 110.9(5) . . ?
C26 C30 H30 120.4 . . ?
C29 C30 C26 119.1(8) . . ?
C29 C30 H30 120.4 . . ?
N6 C27 H27 119.0 . . ?
N6 C27 C28 122.0(8) . . ?
C28 C27 H27 119.0 . . ?
N8 C46 H46 125.9 . . ?
C45 C46 N8 108.2(7) . . ?
C45 C46 H46 125.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C38 C40 H40 120.7 . . ?
C38 C40 C41 118.6(7) . . ?
C41 C40 H40 120.7 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(7) . . ?
C25 C31 H31 120.5 . . ?
C25 C31 C32 119.1(6) . . ?
C32 C31 H31 120.5 . . ?
N7 C44 C43 124.3(6) . . ?
N8 C44 N7 108.3(6) . . ?
N8 C44 C43 127.3(6) . . ?
C36 C35 C34 116.6(6) . . ?
C41 C35 C36 120.2(6) . . ?
C41 C35 C34 123.2(6) . . ?
C42 C43 C44 172.9(8) . . ?
C43 C42 Pd2 176.4(6) . . ?
N8 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
N8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C41 H41 119.3 . . ?
C35 C41 C40 121.4(7) . . ?
C35 C41 H41 119.3 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.7(7) . . ?
C28 C29 H29 120.6 . . ?
N5 C34 C33 118.5(6) . . ?
N5 C34 C35 112.5(6) . . ?
C33 C34 C35 129.0(6) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 Pd1 N2 78.3(2) . . ?
C18 Pd1 N1 178.0(3) . . ?
C18 Pd1 N2 103.6(2) . . ?
C18 Pd1 C12 95.7(3) . . ?
C12 Pd1 N1 82.4(2) . . ?
C12 Pd1 N2 160.6(2) . . ?
C14 O1 C15 117.4(7) . . ?
C10 N1 Pd1 117.2(4) . . ?
C1 N1 Pd1 120.3(5) . . ?
C1 N1 C10 122.5(6) . . ?
C2 N2 Pd1 113.2(4) . . ?
C3 N2 Pd1 128.8(6) . . ?
C3 N2 C2 118.0(7) . . ?
C20 N3 C21 109.3(7) . . ?
C20 N3 C24 126.1(7) . . ?
C21 N3 C24 124.7(7) . . ?
C20 N4 C23 125.0(6) . . ?
C20 N4 C22 109.8(7) . . ?
C22 N4 C23 125.1(7) . . ?
C19 C18 Pd1 176.3(6) . . ?
N3 C20 N4 106.9(7) . . ?
N3 C20 C19 127.8(7) . . ?
N4 C20 C19 125.2(7) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C11 121.0(7) . . ?
C11 C17 H17 119.5 . . ?
N1 C10 C9 118.7(6) . . ?
N1 C10 C11 112.2(6) . . ?
C9 C10 C11 129.1(6) . . ?
C17 C16 H16 120.5 . . ?
C14 C16 C17 119.0(7) . . ?
C14 C16 H16 120.5 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.1(7) . . ?
C8 C9 H9 120.4 . . ?
C18 C19 C20 172.0(8) . . ?
C17 C11 C10 123.8(6) . . ?
C17 C11 C12 119.9(6) . . ?
C12 C11 C10 116.3(6) . . ?
C11 C12 Pd1 111.8(5) . . ?
C13 C12 Pd1 129.9(5) . . ?
C13 C12 C11 118.2(6) . . ?
N2 C2 C1 114.8(6) . . ?
N2 C2 C6 122.3(7) . . ?
C6 C2 C1 122.9(7) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C7 H7 121.1 . . ?
C1 C7 C8 117.8(7) . . ?
C1 C7 H7 121.1 . . ?
N1 C1 C2 113.4(6) . . ?
N1 C1 C7 120.8(7) . . ?
C7 C1 C2 125.8(6) . . ?
O1 C14 C16 124.5(7) . . ?
O1 C14 C13 113.7(6) . . ?
C16 C14 C13 121.8(7) . . ?
C2 C6 H6 120.5 . . ?
C2 C6 C5 119.1(8) . . ?
C5 C6 H6 120.5 . . ?
N2 C3 H3 118.1 . . ?
N2 C3 C4 123.8(8) . . ?
C4 C3 H3 118.1 . . ?
N4 C22 H22 126.2 . . ?
C21 C22 N4 107.6(7) . . ?
C21 C22 H22 126.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
N3 C21 H21 126.8 . . ?
C22 C21 N3 106.4(8) . . ?
C22 C21 H21 126.8 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 C5 117.3(8) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
Cl1 C49 Cl2 111.2(7) . . ?
Cl1 C49 H49A 109.4 . . ?
Cl1 C49 H49B 109.4 . . ?
Cl2 C49 H49A 109.4 . . ?
Cl2 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
Cl3 C50 H50A 108.9 . . ?
Cl3 C50 H50B 108.9 . . ?
Cl4 C50 Cl3 113.2(8) . . ?
Cl4 C50 H50A 108.9 . . ?
Cl4 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C51 C92 C91 -180.0(6) . . . . ?
O6 C52 C51 S1 -2.4(9) . . . . ?
O6 C52 C51 C92 178.1(6) . . . . ?
O6 C52 C65 O7 7.9(10) . . . . ?
O6 C52 C65 C78 -177.8(6) . . . . ?
O3 S1 C51 C52 -174.0(5) . . . . ?
O3 S1 C51 C92 5.6(7) . . . . ?
O4 S1 C51 C52 66.0(6) . . . . ?
O4 S1 C51 C92 -114.5(6) . . . . ?
O7 C65 C78 O8 -5.4(10) . . . . ?
O7 C65 C78 C91 174.3(7) . . . . ?
O7 C66 C67 C68 -178.3(10) . . . . ?
O5 S1 C51 C52 -54.7(6) . . . . ?
O5 S1 C51 C92 124.8(6) . . . . ?
O8 C79 C80 C81 -64.6(12) . . . . ?
C52 O6 C53 C54 166.1(6) . . . . ?
C52 C51 C92 C91 -0.4(11) . . . . ?
C52 C65 C78 O8 -179.8(7) . . . . ?
C52 C65 C78 C91 -0.1(11) . . . . ?
C51 C52 C65 O7 -173.5(6) . . . . ?
C51 C52 C65 C78 0.8(11) . . . . ?
C92 C91 C78 O8 178.8(7) . . . . ?
C92 C91 C78 C65 -0.8(11) . . . . ?
C65 O7 C66 C67 -175.3(8) . . . . ?
C65 C52 C51 S1 179.0(5) . . . . ?
C65 C52 C51 C92 -0.5(10) . . . . ?
C78 O8 C79 C80 171.2(8) . . . . ?
C78 C91 C92 C51 1.1(12) . . . . ?
C79 O8 C78 C91 7.5(12) . . . . ?
C79 O8 C78 C65 -172.9(8) . . . . ?
C79 C80 C81 C82 168.1(10) . . . . ?
C54 C55 C56 C57 -179.9(10) . . . . ?
C66 O7 C65 C52 -102.2(8) . . . . ?
C66 O7 C65 C78 83.3(9) . . . . ?
C66 C67 C68 C69 171.8(11) . . . . ?
C80 C81 C82 C83 -166.2(11) . . . . ?
C53 O6 C52 C51 102.5(7) . . . . ?
C53 O6 C52 C65 -78.8(8) . . . . ?
C53 C54 C55 C56 -168.4(8) . . . . ?
C68 C69 C70 C71 175.8(14) . . . . ?
C55 C54 C53 O6 -66.3(9) . . . . ?
C55 C56 C57 C58 -173.6(11) . . . . ?
C72 C71 C70 C69 179.0(15) . . . . ?
C72 C73 C74 C75 -179.1(16) . . . . ?
C57 C58 C59 C60 -174.9(13) . . . . ?
C59 C58 C57 C56 -179.5(12) . . . . ?
C59 C60 C61 C62 -176.9(15) . . . . ?
C61 C62 C63 C64 -178.4(18) . . . . ?
C61 C60 C59 C58 -179.5(14) . . . . ?
C70 C71 C72 C73 178.5(16) . . . . ?
C70 C69 C68 C67 178.5(13) . . . . ?
C85 C86 C87 C88 178.2(14) . . . . ?
C84 C83 C82 C81 170.5(12) . . . . ?
C84 C85 C86 C87 -177.5(13) . . . . ?
C74 C75 C76 C77 178.6(18) . . . . ?
C74 C73 C72 C71 -179.3(16) . . . . ?
C82 C83 C84 C85 -173.1(13) . . . . ?
C76 C75 C74 C73 179.5(17) . . . . ?
C86 C85 C84 C83 172.9(13) . . . . ?
C63 C62 C61 C60 -179.1(17) . . . . ?
C87 C88 C89 C90 179.9(15) . . . . ?
C89 C88 C87 C86 -177.8(15) . . . . ?
S2 C93 C94 O12 3.9(9) . . . . ?
S2 C93 C94 C107 -178.2(5) . . . . ?
O12 C95 C96 C97 61.6(11) . . . . ?
O14 C120 C133 C134 -178.1(7) . . . . ?
O14 C120 C107 O13 2.6(10) . . . . ?
O14 C120 C107 C94 179.4(6) . . . . ?
O14 C121 C122 C123 63.2(11) . . . . ?
O9 S2 C93 C134 -126.9(6) . . . . ?
O9 S2 C93 C94 52.2(6) . . . . ?
O13 C107 C94 O12 -7.2(10) . . . . ?
O13 C107 C94 C93 175.0(6) . . . . ?
O13 C108 C109 C110 -178.8(10) . . . . ?
O10 S2 C93 C134 113.1(6) . . . . ?
O10 S2 C93 C94 -67.8(6) . . . . ?
O11 S2 C93 C134 -7.3(6) . . . . ?
O11 S2 C93 C94 171.9(5) . . . . ?
C120 O14 C121 C122 -175.3(8) . . . . ?
C120 C133 C134 C93 -0.4(11) . . . . ?
C120 C107 C94 O12 175.9(6) . . . . ?
C120 C107 C94 C93 -2.0(10) . . . . ?
C133 C120 C107 O13 -175.0(7) . . . . ?
C133 C120 C107 C94 1.8(11) . . . . ?
C133 C134 C93 S2 179.3(6) . . . . ?
C133 C134 C93 C94 0.2(10) . . . . ?
C107 O13 C108 C109 166.2(8) . . . . ?
C107 C120 C133 C134 -0.6(11) . . . . ?
C95 O12 C94 C107 76.3(8) . . . . ?
C95 O12 C94 C93 -105.8(7) . . . . ?
C95 C96 C97 C98 74.6(14) . . . . ?
C134 C93 C94 O12 -176.9(6) . . . . ?
C134 C93 C94 C107 0.9(10) . . . . ?
C94 O12 C95 C96 179.8(7) . . . . ?
C108 O13 C107 C120 -76.5(9) . . . . ?
C108 O13 C107 C94 106.6(8) . . . . ?
C108 C109 C110 C111 -179.2(13) . . . . ?
C121 O14 C120 C133 -6.9(12) . . . . ?
C121 O14 C120 C107 175.6(8) . . . . ?
C121 C122 C123 C124 -178.1(8) . . . . ?
C99 C98 C97 C96 -178.1(11) . . . . ?
C124 C125 C126 C127 173.3(11) . . . . ?
C109 C110 C111 C112 -178.2(14) . . . . ?
C123 C124 C125 C126 -174.2(10) . . . . ?
C98 C99 C100 C101 179.0(14) . . . . ?
C125 C124 C123 C122 169.5(9) . . . . ?
C125 C126 C127 C128 -174.1(11) . . . . ?
C126 C127 C128 C129 178.5(12) . . . . ?
C116 C117 C118 C119 178(2) . . . . ?
C115 C116 C117 C118 178.7(18) . . . . ?
C115 C114 C113 C112 179.3(16) . . . . ?
C117 C116 C115 C114 179.5(17) . . . . ?
C102 C101 C100 C99 178.1(15) . . . . ?
C102 C103 C104 C105 -178.7(17) . . . . ?
C100 C99 C98 C97 -175.6(14) . . . . ?
C100 C101 C102 C103 177.7(15) . . . . ?
C111 C112 C113 C114 -179.9(16) . . . . ?
C129 C130 C131 C132 -179.0(14) . . . . ?
C128 C129 C130 C131 179.2(14) . . . . ?
C104 C103 C102 C101 -178.2(16) . . . . ?
C130 C129 C128 C127 -179.2(13) . . . . ?
C113 C112 C111 C110 -178.3(15) . . . . ?
C113 C114 C115 C116 -178.5(16) . . . . ?
C106 C105 C104 C103 -178.4(19) . . . . ?
Pd2 N5 C25 C26 1.6(7) . . . . ?
Pd2 N5 C25 C31 -179.5(5) . . . . ?
Pd2 N5 C34 C33 178.8(5) . . . . ?
Pd2 N5 C34 C35 -1.0(7) . . . . ?
Pd2 N6 C26 C25 1.6(7) . . . . ?
Pd2 N6 C26 C30 -179.9(5) . . . . ?
Pd2 N6 C27 C28 -178.5(6) . . . . ?
Pd2 C36 C35 C41 176.7(5) . . . . ?
Pd2 C36 C35 C34 -3.5(7) . . . . ?
O2 C38 C40 C41 179.2(6) . . . . ?
N5 C25 C26 N6 -2.1(8) . . . . ?
N5 C25 C26 C30 179.4(6) . . . . ?
N5 C25 C31 C32 1.8(10) . . . . ?
N6 C26 C30 C29 -2.1(11) . . . . ?
N6 C27 C28 C29 -1.1(12) . . . . ?
N7 C45 C46 N8 1.3(9) . . . . ?
C37 C38 C40 C41 -2.1(11) . . . . ?
C37 C36 C35 C41 -0.9(9) . . . . ?
C37 C36 C35 C34 179.0(6) . . . . ?
C25 N5 C34 C33 -1.0(9) . . . . ?
C25 N5 C34 C35 179.1(6) . . . . ?
C25 C26 C30 C29 176.4(7) . . . . ?
C25 C31 C32 C33 -3.2(11) . . . . ?
C38 C37 C36 Pd2 -175.1(5) . . . . ?
C38 C37 C36 C35 1.8(10) . . . . ?
C38 C40 C41 C35 3.1(11) . . . . ?
C26 N6 C27 C28 1.5(11) . . . . ?
C26 C25 C31 C32 -179.5(6) . . . . ?
C26 C30 C29 C28 2.4(11) . . . . ?
C45 N7 C44 N8 0.0(8) . . . . ?
C45 N7 C44 C43 -176.9(7) . . . . ?
C36 C37 C38 O2 178.5(6) . . . . ?
C36 C37 C38 C40 -0.4(10) . . . . ?
C36 C35 C41 C40 -1.6(10) . . . . ?
C36 C35 C34 N5 3.0(8) . . . . ?
C36 C35 C34 C33 -176.9(6) . . . . ?
C27 N6 C26 C25 -178.4(6) . . . . ?
C27 N6 C26 C30 0.2(10) . . . . ?
C27 C28 C29 C30 -0.9(12) . . . . ?
C46 N8 C44 N7 0.8(8) . . . . ?
C46 N8 C44 C43 177.6(7) . . . . ?
C31 C25 C26 N6 179.2(6) . . . . ?
C31 C25 C26 C30 0.6(11) . . . . ?
C44 N7 C45 C46 -0.8(8) . . . . ?
C44 N8 C46 C45 -1.3(9) . . . . ?
C47 N8 C46 C45 -179.1(7) . . . . ?
C47 N8 C44 N7 178.7(7) . . . . ?
C47 N8 C44 C43 -4.5(11) . . . . ?
C41 C35 C34 N5 -177.2(6) . . . . ?
C41 C35 C34 C33 3.0(11) . . . . ?
C34 N5 C25 C26 -178.5(6) . . . . ?
C34 N5 C25 C31 0.3(9) . . . . ?
C34 C33 C32 C31 2.5(11) . . . . ?
C34 C35 C41 C40 178.5(6) . . . . ?
C32 C33 C34 N5 -0.4(10) . . . . ?
C32 C33 C34 C35 179.4(6) . . . . ?
C48 N7 C45 C46 -179.7(7) . . . . ?
C48 N7 C44 N8 178.9(7) . . . . ?
C48 N7 C44 C43 1.9(11) . . . . ?
C39 O2 C38 C37 -175.3(7) . . . . ?
C39 O2 C38 C40 3.5(11) . . . . ?
Pd1 N1 C10 C9 -178.3(5) . . . . ?
Pd1 N1 C10 C11 1.5(7) . . . . ?
Pd1 N1 C1 C2 0.2(8) . . . . ?
Pd1 N1 C1 C7 178.1(5) . . . . ?
Pd1 N2 C2 C1 -0.4(7) . . . . ?
Pd1 N2 C2 C6 179.7(5) . . . . ?
Pd1 N2 C3 C4 179.2(6) . . . . ?
Pd1 C12 C13 C14 175.1(5) . . . . ?
O1 C14 C13 C12 -178.7(6) . . . . ?
N1 C10 C9 C8 -1.2(10) . . . . ?
N1 C10 C11 C17 175.4(6) . . . . ?
N1 C10 C11 C12 -3.3(8) . . . . ?
N2 C2 C1 N1 0.1(9) . . . . ?
N2 C2 C1 C7 -177.6(7) . . . . ?
N2 C2 C6 C5 1.8(11) . . . . ?
N2 C3 C4 C5 0.1(12) . . . . ?
N4 C22 C21 N3 0.4(9) . . . . ?
C20 N3 C21 C22 -0.2(9) . . . . ?
C20 N4 C22 C21 -0.4(9) . . . . ?
C17 C16 C14 O1 179.8(7) . . . . ?
C17 C16 C14 C13 2.0(11) . . . . ?
C17 C11 C12 Pd1 -175.2(5) . . . . ?
C17 C11 C12 C13 1.7(9) . . . . ?
C10 N1 C1 C2 -179.9(6) . . . . ?
C10 N1 C1 C7 -2.0(10) . . . . ?
C10 C9 C8 C7 0.9(11) . . . . ?
C10 C11 C12 Pd1 3.6(7) . . . . ?
C10 C11 C12 C13 -179.5(6) . . . . ?
C16 C17 C11 C10 -179.1(6) . . . . ?
C16 C17 C11 C12 -0.5(10) . . . . ?
C16 C14 C13 C12 -0.7(11) . . . . ?
C9 C10 C11 C17 -4.8(11) . . . . ?
C9 C10 C11 C12 176.4(6) . . . . ?
C9 C8 C7 C1 -1.1(11) . . . . ?
C11 C17 C16 C14 -1.4(11) . . . . ?
C11 C10 C9 C8 179.0(7) . . . . ?
C11 C12 C13 C14 -1.1(10) . . . . ?
C2 N2 C3 C4 -0.1(11) . . . . ?
C2 C6 C5 C4 -1.7(11) . . . . ?
C8 C7 C1 N1 1.6(10) . . . . ?
C8 C7 C1 C2 179.2(7) . . . . ?
C23 N4 C20 N3 -180.0(7) . . . . ?
C23 N4 C20 C19 -2.2(11) . . . . ?
C23 N4 C22 C21 179.9(7) . . . . ?
C1 N1 C10 C9 1.8(9) . . . . ?
C1 N1 C10 C11 -178.4(6) . . . . ?
C1 C2 C6 C5 -178.2(7) . . . . ?
C6 C2 C1 N1 -179.9(6) . . . . ?
C6 C2 C1 C7 2.3(11) . . . . ?
C6 C5 C4 C3 0.8(11) . . . . ?
C3 N2 C2 C1 179.1(6) . . . . ?
C3 N2 C2 C6 -0.9(10) . . . . ?
C22 N4 C20 N3 0.3(8) . . . . ?
C22 N4 C20 C19 178.1(7) . . . . ?
C21 N3 C20 N4 -0.1(8) . . . . ?
C21 N3 C20 C19 -177.8(7) . . . . ?
C15 O1 C14 C16 -4.2(11) . . . . ?
C15 O1 C14 C13 173.8(7) . . . . ?
C24 N3 C20 N4 179.8(7) . . . . ?
C24 N3 C20 C19 2.1(12) . . . . ?
C24 N3 C21 C22 179.9(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.520(8)
2 0.480(8)

