# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound_III
_database_code_depnum_ccdc_archive 'CCDC 1847773'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H44 P4 Pd, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C64 H52 N2 O6 P4 Pd S2'
_chemical_formula_weight         1239.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H54 N2 O6 P4 Pd S2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1137(4)
_cell_length_b                   11.1173(8)
_cell_length_c                   13.1286(6)
_cell_angle_alpha                76.066(5)
_cell_angle_beta                 66.277(4)
_cell_angle_gamma                85.214(4)
_cell_volume                     1441.17(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9970
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5199
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1742
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   26.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -       17.2817  -57.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   19.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00  -13.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -       17.2817  -57.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   16.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -99.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00   11.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -40.00   46.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130   77.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega    4.00   29.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130   96.0000  -21.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   49.00   84.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -       17.2817  178.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega  -60.00  -16.00   1.0000   25.4850
omega____ theta____ kappa____ phi______ frames
    -      -19.3130   96.0000  -21.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0113006000
_diffrn_orient_matrix_UB_12      -0.0590590000
_diffrn_orient_matrix_UB_13      -0.0135609000
_diffrn_orient_matrix_UB_21      -0.0007404000
_diffrn_orient_matrix_UB_22      -0.0269383000
_diffrn_orient_matrix_UB_23      0.0550278000
_diffrn_orient_matrix_UB_31      -0.0687952000
_diffrn_orient_matrix_UB_32      -0.0104198000
_diffrn_orient_matrix_UB_33      0.0214506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4649
_reflns_number_total             5872
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.884
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+0.9796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C26-C27
 1.34 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 O1, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_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
Pd1 Pd 0.500000 1.000000 0.500000 0.03733(14) Uani 1 2 d S T P . .
P1 P 0.50829(8) 0.83525(9) 0.64473(7) 0.0368(2) Uani 1 1 d . . . . .
P2 P 0.31620(8) 0.87334(9) 0.56615(7) 0.0377(2) Uani 1 1 d . . . . .
C1 C 0.3972(3) 0.7395(4) 0.6230(3) 0.0406(8) Uani 1 1 d . . . . .
H1A H 0.443453 0.689713 0.567887 0.049 Uiso 1 1 calc R . . . .
H1B H 0.337726 0.687893 0.693725 0.049 Uiso 1 1 calc R . . . .
C2 C 0.6562(3) 0.7513(4) 0.6391(3) 0.0406(8) Uani 1 1 d . . . . .
C3 C 0.7250(4) 0.7008(4) 0.5467(3) 0.0559(11) Uani 1 1 d . . . . .
H3 H 0.692577 0.706219 0.490569 0.067 Uiso 1 1 calc R . . . .
C4 C 0.8423(4) 0.6420(5) 0.5368(4) 0.0689(13) Uani 1 1 d . . . . .
H4 H 0.888254 0.607267 0.474310 0.083 Uiso 1 1 calc R . . . .
C5 C 0.8913(4) 0.6346(5) 0.6185(4) 0.0669(13) Uani 1 1 d . . . . .
H5 H 0.970321 0.594868 0.611566 0.080 Uiso 1 1 calc R . . . .
C6 C 0.8245(4) 0.6852(5) 0.7098(4) 0.0669(13) Uani 1 1 d . . . . .
H6 H 0.858038 0.679701 0.765169 0.080 Uiso 1 1 calc R . . . .
C7 C 0.7066(4) 0.7451(5) 0.7214(3) 0.0572(11) Uani 1 1 d . . . . .
H7 H 0.661896 0.780610 0.783489 0.069 Uiso 1 1 calc R . . . .
C8 C 0.4312(3) 0.8649(4) 0.7856(3) 0.0411(8) Uani 1 1 d . . . . .
C9 C 0.4593(4) 0.9754(5) 0.8032(4) 0.0608(11) Uani 1 1 d . . . . .
H9 H 0.512171 1.035438 0.741905 0.073 Uiso 1 1 calc R . . . .
C10 C 0.4078(5) 0.9962(5) 0.9136(4) 0.0765(15) Uani 1 1 d . . . . .
H10 H 0.428802 1.068836 0.926465 0.092 Uiso 1 1 calc R . . . .
C11 C 0.3266(5) 0.9096(6) 1.0023(4) 0.0738(15) Uani 1 1 d . . . . .
H11 H 0.292436 0.923748 1.075624 0.089 Uiso 1 1 calc R . . . .
C12 C 0.2948(5) 0.8031(6) 0.9853(4) 0.0733(14) Uani 1 1 d . . . . .
H12 H 0.237490 0.745942 1.046465 0.088 Uiso 1 1 calc R . . . .
C13 C 0.3477(4) 0.7792(5) 0.8767(3) 0.0591(11) Uani 1 1 d . . . . .
H13 H 0.326857 0.705484 0.865357 0.071 Uiso 1 1 calc R . . . .
C14 C 0.1826(3) 0.9096(3) 0.6883(3) 0.0386(8) Uani 1 1 d . . . . .
C15 C 0.0876(4) 0.8200(4) 0.7595(3) 0.0523(10) Uani 1 1 d . . . . .
H15 H 0.089623 0.744223 0.740563 0.063 Uiso 1 1 calc R . . . .
C16 C -0.0099(4) 0.8422(5) 0.8583(4) 0.0647(13) Uani 1 1 d . . . . .
H16 H -0.072929 0.781415 0.906628 0.078 Uiso 1 1 calc R . . . .
C17 C -0.0132(4) 0.9556(5) 0.8849(4) 0.0625(12) Uani 1 1 d . . . . .
H17 H -0.078692 0.970642 0.951806 0.075 Uiso 1 1 calc R . . . .
C18 C 0.0778(4) 1.0455(5) 0.8147(4) 0.0594(11) Uani 1 1 d . . . . .
H18 H 0.073141 1.122081 0.832898 0.071 Uiso 1 1 calc R . . . .
C19 C 0.1775(4) 1.0235(4) 0.7160(3) 0.0483(9) Uani 1 1 d . . . . .
H19 H 0.240662 1.084507 0.668593 0.058 Uiso 1 1 calc R . . . .
C20 C 0.2456(3) 0.8351(4) 0.4756(3) 0.0407(8) Uani 1 1 d . . . . .
C21 C 0.1748(4) 0.9275(5) 0.4328(3) 0.0581(11) Uani 1 1 d . . . . .
H21 H 0.163099 1.003560 0.453079 0.070 Uiso 1 1 calc R . . . .
C22 C 0.1220(4) 0.9053(5) 0.3599(4) 0.0700(14) Uani 1 1 d . . . . .
H22 H 0.074982 0.966980 0.330690 0.084 Uiso 1 1 calc R . . . .
C23 C 0.1383(4) 0.7936(6) 0.3306(4) 0.0705(14) Uani 1 1 d . . . . .
H23 H 0.102102 0.779365 0.281817 0.085 Uiso 1 1 calc R . . . .
C24 C 0.2073(5) 0.7030(5) 0.3725(4) 0.0709(14) Uani 1 1 d . . . . .
H24 H 0.217599 0.626960 0.352295 0.085 Uiso 1 1 calc R . . . .
C25 C 0.2626(4) 0.7229(5) 0.4450(4) 0.0576(11) Uani 1 1 d . . . . .
H25 H 0.310621 0.660950 0.472606 0.069 Uiso 1 1 calc R . . . .
S1 S 0.12510(11) 0.41529(12) 0.79328(10) 0.0612(3) Uani 1 1 d . . . . .
O1 O 0.4177(3) 0.2571(4) 0.6482(3) 0.0830(11) Uani 1 1 d . U . . .
O2 O 0.0064(3) 0.3472(4) 0.8694(3) 0.0953(13) Uani 1 1 d . . . . .
O3 O 0.1030(5) 0.5389(4) 0.7441(4) 0.1091(15) Uani 1 1 d . . . . .
N1 N 0.2158(4) 0.3448(4) 0.6999(3) 0.0716(12) Uani 1 1 d . U . . .
C26 C 0.3386(4) 0.3284(6) 0.7010(4) 0.0827(18) Uani 1 1 d D U . . .
C27 C 0.3436(4) 0.3587(5) 0.8033(3) 0.0597(11) Uani 1 1 d D U . . .
C28 C 0.4471(5) 0.3448(6) 0.8399(5) 0.0876(17) Uani 1 1 d . . . . .
H28 H 0.524740 0.306697 0.802146 0.105 Uiso 1 1 calc R . . . .
C29 C 0.4298(7) 0.3899(6) 0.9347(6) 0.097(2) Uani 1 1 d . . . . .
H29 H 0.497470 0.381351 0.960346 0.116 Uiso 1 1 calc R . . . .
C30 C 0.3171(6) 0.4462(5) 0.9914(4) 0.0818(16) Uani 1 1 d . . . . .
H30 H 0.309749 0.474977 1.054559 0.098 Uiso 1 1 calc R . . . .
C31 C 0.2142(5) 0.4613(4) 0.9570(4) 0.0639(12) Uani 1 1 d . . . . .
H31 H 0.137052 0.499554 0.995351 0.077 Uiso 1 1 calc R . . . .
C32 C 0.2312(4) 0.4165(4) 0.8624(3) 0.0504(9) 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
Pd1 P1 2.3260(9) . ?
Pd1 P1 2.3260(9) 2_676 ?
Pd1 P2 2.3180(9) . ?
Pd1 P2 2.3181(9) 2_676 ?
P1 C1 1.841(4) . ?
P1 C2 1.805(3) . ?
P1 C8 1.798(4) . ?
P2 C1 1.834(4) . ?
P2 C14 1.799(4) . ?
P2 C20 1.805(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.372(5) . ?
C2 C7 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(6) . ?
C8 C13 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 C19 1.390(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(5) . ?
C20 C25 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(6) . ?
C25 H25 0.9300 . ?
S1 O2 1.433(4) . ?
S1 O3 1.418(4) . ?
S1 N1 1.571(4) . ?
S1 C32 1.756(4) . ?
O1 C26 1.241(5) . ?
N1 C26 1.367(5) . ?
C26 C27 1.484(5) . ?
C27 C28 1.399(6) . ?
C27 C32 1.380(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 180.0 . 2_676 ?
P2 Pd1 P1 70.66(3) 2_676 2_676 ?
P2 Pd1 P1 70.66(3) . . ?
P2 Pd1 P1 109.34(3) 2_676 . ?
P2 Pd1 P1 109.34(3) . 2_676 ?
P2 Pd1 P2 180.0 . 2_676 ?
C1 P1 Pd1 92.12(11) . . ?
C2 P1 Pd1 123.57(12) . . ?
C2 P1 C1 109.97(17) . . ?
C8 P1 Pd1 114.17(13) . . ?
C8 P1 C1 109.32(17) . . ?
C8 P1 C2 106.36(15) . . ?
C1 P2 Pd1 92.55(11) . . ?
C14 P2 Pd1 113.57(12) . . ?
C14 P2 C1 105.67(16) . . ?
C14 P2 C20 107.26(15) . . ?
C20 P2 Pd1 124.17(12) . . ?
C20 P2 C1 111.48(17) . . ?
P1 C1 H1A 112.9 . . ?
P1 C1 H1B 112.9 . . ?
P2 C1 P1 93.92(18) . . ?
P2 C1 H1A 112.9 . . ?
P2 C1 H1B 112.9 . . ?
H1A C1 H1B 110.4 . . ?
C3 C2 P1 118.8(3) . . ?
C3 C2 C7 119.5(3) . . ?
C7 C2 P1 121.5(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 H7 120.4 . . ?
C9 C8 P1 118.9(3) . . ?
C13 C8 P1 121.6(3) . . ?
C13 C8 C9 119.4(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.9(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 119.3(3) . . ?
C15 C14 C19 119.5(3) . . ?
C19 C14 P2 121.1(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P2 116.7(3) . . ?
C25 C20 P2 123.5(3) . . ?
C25 C20 C21 119.8(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O2 S1 N1 112.1(2) . . ?
O2 S1 C32 111.0(2) . . ?
O3 S1 O2 113.4(3) . . ?
O3 S1 N1 111.8(3) . . ?
O3 S1 C32 109.2(2) . . ?
N1 S1 C32 98.33(19) . . ?
C26 N1 S1 111.3(3) . . ?
O1 C26 N1 121.4(4) . . ?
O1 C26 C27 122.2(4) . . ?
N1 C26 C27 111.8(4) . . ?
C28 C27 C26 129.2(4) . . ?
C32 C27 C26 112.0(4) . . ?
C32 C27 C28 118.6(4) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.6(5) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.3(5) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 121.7 . . ?
C30 C31 C32 116.7(5) . . ?
C32 C31 H31 121.7 . . ?
C27 C32 S1 105.4(3) . . ?
C27 C32 C31 123.6(4) . . ?
C31 C32 S1 130.9(4) . . ?

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
Pd1 P1 C1 P2 -26.86(13) . . . . ?
Pd1 P1 C2 C3 -54.3(4) . . . . ?
Pd1 P1 C2 C7 120.7(3) . . . . ?
Pd1 P1 C8 C9 -47.1(3) . . . . ?
Pd1 P1 C8 C13 134.5(3) . . . . ?
Pd1 P2 C1 P1 26.97(13) . . . . ?
Pd1 P2 C14 C15 -157.9(3) . . . . ?
Pd1 P2 C14 C19 18.3(3) . . . . ?
Pd1 P2 C20 C21 -74.7(3) . . . . ?
Pd1 P2 C20 C25 103.0(3) . . . . ?
P1 C2 C3 C4 176.4(4) . . . . ?
P1 C2 C7 C6 -176.5(4) . . . . ?
P1 C8 C9 C10 -175.4(4) . . . . ?
P1 C8 C13 C12 177.0(3) . . . . ?
P2 C14 C15 C16 175.0(3) . . . . ?
P2 C14 C19 C18 -175.9(3) . . . . ?
P2 C20 C21 C22 177.9(3) . . . . ?
P2 C20 C25 C24 -178.3(3) . . . . ?
C1 P1 C2 C3 52.4(4) . . . . ?
C1 P1 C2 C7 -132.5(3) . . . . ?
C1 P1 C8 C9 -148.7(3) . . . . ?
C1 P1 C8 C13 33.0(4) . . . . ?
C1 P2 C14 C15 -58.0(3) . . . . ?
C1 P2 C14 C19 118.2(3) . . . . ?
C1 P2 C20 C21 176.4(3) . . . . ?
C1 P2 C20 C25 -5.9(4) . . . . ?
C2 P1 C1 P2 -153.88(15) . . . . ?
C2 P1 C8 C9 92.6(3) . . . . ?
C2 P1 C8 C13 -85.7(3) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C2 C7 C6 -1.5(7) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 C2 0.9(7) . . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C8 P1 C1 P2 89.71(18) . . . . ?
C8 P1 C2 C3 170.7(3) . . . . ?
C8 P1 C2 C7 -14.3(4) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C8 -1.0(7) . . . . ?
C13 C8 C9 C10 3.0(6) . . . . ?
C14 P2 C1 P1 -88.39(17) . . . . ?
C14 P2 C20 C21 61.1(3) . . . . ?
C14 P2 C20 C25 -121.2(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C14 C19 C18 0.3(5) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C19 -1.4(6) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C19 C14 C15 C16 -1.3(6) . . . . ?
C20 P2 C1 P1 155.41(14) . . . . ?
C20 P2 C14 C15 61.1(3) . . . . ?
C20 P2 C14 C19 -122.7(3) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C20 C25 C24 -0.7(6) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C20 0.8(7) . . . . ?
C25 C20 C21 C22 0.1(6) . . . . ?
S1 N1 C26 O1 167.5(5) . . . . ?
S1 N1 C26 C27 11.3(7) . . . . ?
O1 C26 C27 C28 18.5(10) . . . . ?
O1 C26 C27 C32 -166.6(5) . . . . ?
O2 S1 N1 C26 -124.2(4) . . . . ?
O2 S1 C32 C27 118.8(3) . . . . ?
O2 S1 C32 C31 -60.2(5) . . . . ?
O3 S1 N1 C26 107.2(5) . . . . ?
O3 S1 C32 C27 -115.5(4) . . . . ?
O3 S1 C32 C31 65.6(5) . . . . ?
N1 S1 C32 C27 1.1(4) . . . . ?
N1 S1 C32 C31 -177.8(4) . . . . ?
N1 C26 C27 C28 174.5(6) . . . . ?
N1 C26 C27 C32 -10.7(7) . . . . ?
C26 C27 C28 C29 174.9(6) . . . . ?
C26 C27 C32 S1 5.1(5) . . . . ?
C26 C27 C32 C31 -175.9(5) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C28 C27 C32 S1 -179.5(4) . . . . ?
C28 C27 C32 C31 -0.5(7) . . . . ?
C28 C29 C30 C31 -0.1(10) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 S1 179.0(4) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C32 S1 N1 C26 -7.4(5) . . . . ?
C32 C27 C28 C29 0.4(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16 0 -6 0.2571 -16.0077 -0.0054 -6.0127 -0.0990 -0.3189 0.9723
-14 -4 -15 0.2210 -13.9933 -4.0353 -15.0067 0.2837 -0.7067 0.6828
-1 2 -16 0.0840 -0.9949 1.9454 -16.0262 0.0912 -0.9336 -0.2956
-4 -14 -11 0.1399 -3.9696 -14.0248 -10.9598 0.9321 -0.2224 0.1841
-7 6 -15 0.1405 -7.0073 5.9519 -15.0428 -0.2267 -0.9829 0.0974
-11 8 -10 0.1982 -11.0170 7.9713 -10.0463 -0.4590 -0.7594 0.4594
-13 7 -1 0.2236 -13.0219 7.0044 -1.0330 -0.5468 -0.2359 0.8007
0 -15 -1 0.0978 0.0291 -14.9940 -0.9432 0.8986 0.3520 0.1340
0 -2 -17 0.1166 0.0140 -2.0564 -17.0115 0.3523 -0.8807 -0.3444
0 2 17 0.0648 -0.0140 2.0564 17.0115 -0.3523 0.8807 0.3444
-1 14 -3 0.0876 -1.0255 13.9820 -3.0579 -0.7959 -0.5442 -0.1407
0 -14 3 0.1019 0.0248 -13.9810 3.0575 0.7845 0.5449 0.2096
0 14 11 0.0758 -0.0332 14.0285 10.9584 -0.9775 0.2251 0.0912
-1 -14 -11 0.1278 -0.9675 -14.0276 -10.9587 0.9661 -0.2244 -0.0223
15 5 3 0.2425 14.9993 4.9930 2.9896 -0.1659 0.0189 -1.0198
0 11 15 0.0704 -0.0299 11.0440 14.9745 -0.8557 0.5265 0.2082
-15 -5 -3 0.2425 -14.9993 -4.9930 -2.9896 0.1659 -0.0189 1.0198
-4 -3 -18 0.1250 -3.9863 -3.0554 -18.0103 0.3796 -0.9058 -0.0803
0 7 -13 0.0871 -0.0055 6.9515 -13.0418 -0.2338 -0.9049 -0.3518
0 -7 13 0.0871 0.0055 -6.9515 13.0418 0.2338 0.9049 0.3518
16 0 6 0.2571 16.0077 0.0054 6.0127 0.0990 0.3189 -0.9723

_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_Compound_VII
_database_code_depnum_ccdc_archive 'CCDC 1847774'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 P4 Pd, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C66 H56 N2 O6 P4 Pd S2'
_chemical_formula_weight         1267.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H56 N2 O6 P4 Pd S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0527(17)
_cell_length_b                   15.931(2)
_cell_length_c                   17.923(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.841(13)
_cell_angle_gamma                90
_cell_volume                     3355.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7640
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 15 16 0.1017
9 -15 -16 0.1116
-1 9 -22 0.1547
-14 -7 -6 0.1068
-17 1 2 0.1006
-2 -17 -16 0.0701
16 3 0 0.0962
0 -16 -17 0.0817
0 16 17 0.0601
17 -1 -4 0.1042
3 -13 18 0.1267
-5 16 -14 0.1498
-2 21 -9 0.1482
5 16 14 0.0672
2 13 -21 0.1519
-5 -15 -15 0.0867
2 17 15 0.0598
0 16 -17 0.1349

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.0001 15.0003 15.9989 0.2574 0.9695 -0.0258
9.0001 -15.0003 -15.9989 -0.2574 -0.9695 0.0258
-0.9998 8.9980 -22.0017 -0.0257 -0.1533 0.9800
-13.9991 -7.0013 -5.9984 0.9020 -0.2318 0.3079
-16.9992 0.9989 2.0009 0.9390 0.2550 0.2781
-1.9993 -17.0010 -15.9979 0.3910 -0.9258 0.1883
15.9992 3.0010 -0.0013 -0.9443 -0.0604 -0.2342
0.0006 -16.0010 -16.9982 0.2661 -0.9332 0.2077
-0.0006 16.0010 16.9982 -0.2661 0.9332 -0.2077
16.9993 -0.9991 -4.0010 -0.9347 -0.2986 -0.2098
2.9998 -12.9981 18.0020 -0.0210 -0.0953 -0.9746
-4.9998 15.9982 -14.0022 0.0820 0.3087 0.9459
-2.0002 20.9986 -9.0030 -0.1694 0.5624 0.8346
4.9992 16.0011 13.9979 -0.5413 0.8159 -0.2003
2.0000 12.9982 -21.0024 -0.2542 -0.0220 0.9820
-4.9992 -15.0012 -14.9980 0.5291 -0.8026 0.2577
1.9994 17.0009 14.9979 -0.3888 0.9040 -0.1541
-0.0001 15.9983 -17.0026 -0.1932 0.1915 0.9533

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9542
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00   5.00   1.00   12.95    --  -24.36 -57.00  30.00   97
  2  ω    -25.00  25.00   1.00   12.95    --  -24.36 -99.00 -60.00   50
  3  ω   -111.00 -55.00   1.00   12.95    --  -24.36-178.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0563312000
_diffrn_orient_matrix_UB_12      -0.0143545000
_diffrn_orient_matrix_UB_13      -0.0021448000
_diffrn_orient_matrix_UB_21      -0.0103670000
_diffrn_orient_matrix_UB_22      0.0351480000
_diffrn_orient_matrix_UB_23      0.0218117000
_diffrn_orient_matrix_UB_31      -0.0190107000
_diffrn_orient_matrix_UB_32      0.0232957000
_diffrn_orient_matrix_UB_33      -0.0341494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             5885
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.158
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C28-C29
 1.395 with sigma of 0.005
 C31-C30
 1.395 with sigma of 0.005
 C31-C32
 1.395 with sigma of 0.005
 C32-C33
 1.395 with sigma of 0.005
 C33-C28
 1.395 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C33) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) = Uanis(C1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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
Pd1 Pd 0.500000 0.500000 0.500000 0.03522(19) Uani 1 2 d S T P . .
P1 P 0.35525(11) 0.49753(9) 0.56799(7) 0.0354(3) Uani 1 1 d . . . . .
P2 P 0.53547(13) 0.63175(9) 0.55898(8) 0.0420(4) Uani 1 1 d . . . . .
C1 C 0.4108(5) 0.6629(4) 0.5946(3) 0.0498(11) Uani 1 1 d . . . . .
H1A H 0.430359 0.662612 0.650053 0.060 Uiso 1 1 calc R . . . .
H1B H 0.389875 0.719831 0.578003 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3080(5) 0.6050(3) 0.5667(3) 0.0498(11) Uani 1 1 d . . . . .
H2A H 0.269469 0.620560 0.515070 0.060 Uiso 1 1 calc R . . . .
H2B H 0.254607 0.611152 0.599589 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2252(4) 0.4387(3) 0.5380(3) 0.0367(12) Uani 1 1 d . . . . .
C4 C 0.1529(5) 0.4557(4) 0.4684(3) 0.0541(16) Uani 1 1 d . . . . .
H4 H 0.171469 0.497308 0.436899 0.065 Uiso 1 1 calc R . . . .
C5 C 0.0532(5) 0.4112(4) 0.4456(3) 0.0606(18) Uani 1 1 d . . . . .
H5 H 0.005413 0.422594 0.398420 0.073 Uiso 1 1 calc R . . . .
C6 C 0.0232(5) 0.3500(4) 0.4916(3) 0.0545(17) Uani 1 1 d . . . . .
H6 H -0.043914 0.319898 0.475413 0.065 Uiso 1 1 calc R . . . .
C7 C 0.0915(6) 0.3342(4) 0.5599(3) 0.0639(19) Uani 1 1 d . . . . .
H7 H 0.070343 0.294034 0.591694 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1935(6) 0.3768(4) 0.5837(3) 0.0580(17) Uani 1 1 d . . . . .
H8 H 0.240955 0.363916 0.630720 0.070 Uiso 1 1 calc R . . . .
C9 C 0.4106(4) 0.4703(3) 0.6678(3) 0.0382(13) Uani 1 1 d . . . . .
C10 C 0.3651(5) 0.5035(4) 0.7250(3) 0.0499(15) Uani 1 1 d . . . . .
H10 H 0.306769 0.542787 0.712800 0.060 Uiso 1 1 calc R . . . .
C11 C 0.4042(7) 0.4799(5) 0.7997(3) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.373179 0.503513 0.837897 0.084 Uiso 1 1 calc R . . . .
C12 C 0.4899(7) 0.4207(5) 0.8180(4) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.516636 0.404480 0.868690 0.093 Uiso 1 1 calc R . . . .
C13 C 0.5351(6) 0.3860(5) 0.7618(4) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.592046 0.345677 0.774080 0.095 Uiso 1 1 calc R . . . .
C14 C 0.4962(5) 0.4109(4) 0.6866(3) 0.0575(16) Uani 1 1 d . . . . .
H14 H 0.527654 0.387690 0.648428 0.069 Uiso 1 1 calc R . . . .
C15 C 0.6473(5) 0.6330(4) 0.6451(3) 0.0502(15) Uani 1 1 d . . . . .
C16 C 0.6775(7) 0.7055(5) 0.6859(4) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.642736 0.755750 0.667262 0.099 Uiso 1 1 calc R . . . .
C17 C 0.7579(9) 0.7058(7) 0.7535(4) 0.111(3) Uani 1 1 d . U . . .
H17 H 0.777444 0.755715 0.780012 0.134 Uiso 1 1 calc R . . . .
C18 C 0.8082(8) 0.6332(8) 0.7813(4) 0.106(3) Uani 1 1 d . . . . .
H18 H 0.862315 0.633309 0.827229 0.127 Uiso 1 1 calc R . . . .
C19 C 0.7812(7) 0.5609(6) 0.7434(4) 0.089(2) Uani 1 1 d . . . . .
H19 H 0.816843 0.511351 0.763048 0.106 Uiso 1 1 calc R . . . .
C20 C 0.6995(6) 0.5598(5) 0.6744(3) 0.0651(18) Uani 1 1 d . . . . .
H20 H 0.680554 0.509450 0.648411 0.078 Uiso 1 1 calc R . . . .
C21 C 0.5637(5) 0.7181(4) 0.5008(3) 0.0449(14) Uani 1 1 d . . . . .
C22 C 0.4761(6) 0.7496(4) 0.4439(4) 0.0679(19) Uani 1 1 d . . . . .
H22 H 0.403822 0.726265 0.437227 0.081 Uiso 1 1 calc R . . . .
C23 C 0.4936(7) 0.8141(4) 0.3974(4) 0.080(2) Uani 1 1 d . . . . .
H23 H 0.433790 0.834379 0.359649 0.096 Uiso 1 1 calc R . . . .
C24 C 0.5997(7) 0.8483(5) 0.4070(4) 0.082(2) Uani 1 1 d . . . . .
H24 H 0.611624 0.892652 0.375947 0.099 Uiso 1 1 calc R . . . .
C25 C 0.6891(6) 0.8180(4) 0.4618(4) 0.074(2) Uani 1 1 d . . . . .
H25 H 0.761107 0.841593 0.467813 0.089 Uiso 1 1 calc R . . . .
C26 C 0.6710(6) 0.7515(4) 0.5085(3) 0.0594(17) Uani 1 1 d . . . . .
H26 H 0.731549 0.729813 0.544873 0.071 Uiso 1 1 calc R . . . .
S1 S 0.16533(18) 0.73003(14) 0.72087(13) 0.0910(7) Uani 1 1 d . . . . .
O1 O 0.2325(4) 0.8689(3) 0.8848(2) 0.0851(16) Uani 1 1 d . . . . .
O2 O 0.2222(5) 0.7478(5) 0.6584(4) 0.147(3) Uani 1 1 d . . . . .
O3 O 0.1312(5) 0.6447(4) 0.7240(4) 0.136(3) Uani 1 1 d . . . . .
N1 N 0.2379(5) 0.7623(4) 0.8004(3) 0.086(2) Uani 1 1 d . . . . .
C27 C 0.1889(6) 0.8286(4) 0.8264(4) 0.0618(18) Uani 1 1 d . . . . .
C28 C 0.0789(5) 0.8513(3) 0.7769(3) 0.0476(14) Uani 1 1 d D . . . .
C29 C 0.0068(6) 0.9170(4) 0.7833(4) 0.0689(19) Uani 1 1 d D . . . .
H29 H 0.023755 0.952517 0.825477 0.083 Uiso 1 1 calc R . . . .
C30 C -0.0900(6) 0.9298(5) 0.7272(4) 0.084(2) Uani 1 1 d D . . . .
H30 H -0.138395 0.973916 0.732293 0.100 Uiso 1 1 calc R . . . .
C31 C -0.1169(6) 0.8785(5) 0.6635(4) 0.095(3) Uani 1 1 d D . . . .
H31 H -0.182377 0.887935 0.625831 0.114 Uiso 1 1 calc R . . . .
C32 C -0.0445(5) 0.8128(5) 0.6569(4) 0.085(2) Uani 1 1 d D . . . .
H32 H -0.060863 0.777659 0.614418 0.102 Uiso 1 1 calc R . . . .
C33 C 0.0523(5) 0.7995(4) 0.7137(3) 0.0554(16) Uani 1 1 d D 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 P1 2.3399(13) . ?
Pd1 P1 2.3400(13) 3_666 ?
Pd1 P2 2.3462(14) . ?
Pd1 P2 2.3462(14) 3_666 ?
P1 C2 1.803(6) . ?
P1 C3 1.803(5) . ?
P1 C9 1.818(5) . ?
P2 C1 1.827(6) . ?
P2 C15 1.810(6) . ?
P2 C21 1.804(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.536(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.380(7) . ?
C3 C8 1.389(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.338(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(7) . ?
C9 C14 1.385(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 C20 1.373(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.339(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(8) . ?
C21 C26 1.377(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(8) . ?
C26 H26 0.9300 . ?
S1 O2 1.464(7) . ?
S1 O3 1.425(6) . ?
S1 N1 1.582(5) . ?
S1 C33 1.738(6) . ?
O1 C27 1.240(7) . ?
N1 C27 1.344(8) . ?
C27 C28 1.467(8) . ?
C28 C29 1.380(4) . ?
C28 C33 1.381(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 180.0 . 3_666 ?
P1 Pd1 P2 82.11(5) . . ?
P1 Pd1 P2 97.89(5) 3_666 . ?
P1 Pd1 P2 82.11(5) 3_666 3_666 ?
P1 Pd1 P2 97.89(5) . 3_666 ?
P2 Pd1 P2 180.0 . 3_666 ?
C2 P1 Pd1 104.3(2) . . ?
C2 P1 C9 106.5(3) . . ?
C3 P1 Pd1 123.58(16) . . ?
C3 P1 C2 103.8(3) . . ?
C3 P1 C9 105.9(2) . . ?
C9 P1 Pd1 111.34(18) . . ?
C1 P2 Pd1 108.58(19) . . ?
C15 P2 Pd1 114.9(2) . . ?
C15 P2 C1 102.3(3) . . ?
C21 P2 Pd1 117.46(18) . . ?
C21 P2 C1 105.6(3) . . ?
C21 P2 C15 106.5(3) . . ?
P2 C1 H1A 109.0 . . ?
P2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P2 112.9(4) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C2 H2A 109.7 . . ?
P1 C2 H2B 109.7 . . ?
C1 C2 P1 109.6(4) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 P1 120.0(4) . . ?
C4 C3 C8 118.1(5) . . ?
C8 C3 P1 121.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 P1 121.6(4) . . ?
C10 C9 C14 118.8(5) . . ?
C14 C9 P1 119.5(4) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(7) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P2 121.5(5) . . ?
C16 C15 C20 117.8(6) . . ?
C20 C15 P2 120.5(5) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(8) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.0(7) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 119.3(5) . . ?
C26 C21 P2 122.0(4) . . ?
C26 C21 C22 118.6(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.1(6) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O2 S1 N1 111.5(4) . . ?
O2 S1 C33 108.2(4) . . ?
O3 S1 O2 113.7(4) . . ?
O3 S1 N1 112.4(4) . . ?
O3 S1 C33 112.5(3) . . ?
N1 S1 C33 97.3(3) . . ?
C27 N1 S1 111.7(5) . . ?
O1 C27 N1 124.3(6) . . ?
O1 C27 C28 122.6(6) . . ?
N1 C27 C28 113.1(5) . . ?
C29 C28 C27 129.6(5) . . ?
C29 C28 C33 119.1(5) . . ?
C33 C28 C27 111.2(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(6) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(6) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(6) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 S1 106.6(4) . . ?
C28 C33 C32 121.1(5) . . ?
C32 C33 S1 132.1(4) . . ?

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
Pd1 P1 C2 C1 -51.8(4) . . . . ?
Pd1 P1 C3 C4 -60.4(5) . . . . ?
Pd1 P1 C3 C8 120.8(4) . . . . ?
Pd1 P1 C9 C10 146.3(4) . . . . ?
Pd1 P1 C9 C14 -37.6(5) . . . . ?
Pd1 P2 C1 C2 -9.5(4) . . . . ?
Pd1 P2 C15 C16 -179.9(5) . . . . ?
Pd1 P2 C15 C20 -4.3(6) . . . . ?
Pd1 P2 C21 C22 69.8(5) . . . . ?
Pd1 P2 C21 C26 -107.0(5) . . . . ?
P1 C3 C4 C5 -179.6(5) . . . . ?
P1 C3 C8 C7 178.4(5) . . . . ?
P1 C9 C10 C11 177.1(5) . . . . ?
P1 C9 C14 C13 -176.4(5) . . . . ?
P2 C1 C2 P1 39.8(5) . . . . ?
P2 C15 C16 C17 176.3(6) . . . . ?
P2 C15 C20 C19 -176.3(5) . . . . ?
P2 C21 C22 C23 -178.9(6) . . . . ?
P2 C21 C26 C25 179.5(5) . . . . ?
C1 P2 C15 C16 -62.5(6) . . . . ?
C1 P2 C15 C20 113.2(5) . . . . ?
C1 P2 C21 C22 -51.4(5) . . . . ?
C1 P2 C21 C26 131.8(5) . . . . ?
C2 P1 C3 C4 57.5(5) . . . . ?
C2 P1 C3 C8 -121.3(5) . . . . ?
C2 P1 C9 C10 33.2(5) . . . . ?
C2 P1 C9 C14 -150.7(5) . . . . ?
C3 P1 C2 C1 177.6(4) . . . . ?
C3 P1 C9 C10 -76.9(5) . . . . ?
C3 P1 C9 C14 99.2(5) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C3 C8 C7 -0.4(9) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 C6 C7 C8 -1.9(10) . . . . ?
C6 C7 C8 C3 1.8(10) . . . . ?
C8 C3 C4 C5 -0.8(9) . . . . ?
C9 P1 C2 C1 66.1(4) . . . . ?
C9 P1 C3 C4 169.5(5) . . . . ?
C9 P1 C3 C8 -9.3(5) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C10 C9 C14 C13 -0.3(9) . . . . ?
C10 C11 C12 C13 -0.1(11) . . . . ?
C11 C12 C13 C14 0.8(11) . . . . ?
C12 C13 C14 C9 -0.7(10) . . . . ?
C14 C9 C10 C11 1.0(9) . . . . ?
C15 P2 C1 C2 -131.4(4) . . . . ?
C15 P2 C21 C22 -159.7(5) . . . . ?
C15 P2 C21 C26 23.5(6) . . . . ?
C15 C16 C17 C18 -0.5(14) . . . . ?
C16 C15 C20 C19 -0.5(10) . . . . ?
C16 C17 C18 C19 0.4(15) . . . . ?
C17 C18 C19 C20 -0.3(14) . . . . ?
C18 C19 C20 C15 0.4(11) . . . . ?
C20 C15 C16 C17 0.5(11) . . . . ?
C21 P2 C1 C2 117.3(4) . . . . ?
C21 P2 C15 C16 48.2(6) . . . . ?
C21 P2 C15 C20 -136.2(5) . . . . ?
C21 C22 C23 C24 0.2(12) . . . . ?
C22 C21 C26 C25 2.7(9) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C23 C24 C25 C26 -0.2(12) . . . . ?
C24 C25 C26 C21 -1.6(11) . . . . ?
C26 C21 C22 C23 -2.0(10) . . . . ?
S1 N1 C27 O1 -175.0(6) . . . . ?
S1 N1 C27 C28 2.9(8) . . . . ?
O1 C27 C28 C29 0.8(12) . . . . ?
O1 C27 C28 C33 176.8(6) . . . . ?
O2 S1 N1 C27 109.9(6) . . . . ?
O2 S1 C33 C28 -113.3(5) . . . . ?
O2 S1 C33 C32 61.1(8) . . . . ?
O3 S1 N1 C27 -121.0(6) . . . . ?
O3 S1 C33 C28 120.2(5) . . . . ?
O3 S1 C33 C32 -65.4(9) . . . . ?
N1 S1 C33 C28 2.2(5) . . . . ?
N1 S1 C33 C32 176.7(8) . . . . ?
N1 C27 C28 C29 -177.2(7) . . . . ?
N1 C27 C28 C33 -1.2(9) . . . . ?
C27 C28 C29 C30 175.9(7) . . . . ?
C27 C28 C33 S1 -0.9(7) . . . . ?
C27 C28 C33 C32 -176.1(7) . . . . ?
C28 C29 C30 C31 -0.6(12) . . . . ?
C29 C28 C33 S1 175.6(5) . . . . ?
C29 C28 C33 C32 0.4(10) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C30 C31 C32 C33 0.2(13) . . . . ?
C31 C32 C33 S1 -174.4(7) . . . . ?
C31 C32 C33 C28 -0.6(12) . . . . ?
C33 S1 N1 C27 -3.0(6) . . . . ?
C33 C28 C29 C30 0.2(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.751 0.000 0.500 327.2 76.0 '2 CH2Cl2'
2 -0.387 0.500 0.000 327.2 76.0 '2 CH2Cl2'


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.943
####################################################################### 
# 
# 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_Compound_V
_database_code_depnum_ccdc_archive 'CCDC 1847775'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N2 O6 P2 Pd S2'
_chemical_formula_sum            'C40 H32 N2 O6 P2 Pd S2'
_chemical_formula_weight         869.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H32 N2 O6 P2 Pd S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.4948(5)
_cell_length_b                   15.4948(5)
_cell_length_c                   18.9918(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4559.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0360
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 12 21 0.1825
8 8 23 0.1740
15 -16 2 0.1063
7 21 -1 0.0898
10 -6 22 0.1796
-6 -2 -26 0.2025
7 -20 1 0.1079
-7 20 -1 0.1079
20 8 1 0.0561
-2 -12 22 0.1921
-19 10 0 0.0980
-22 -1 0 0.0803
6 2 26 0.2025
-19 -11 2 0.0653
18 12 0 0.0514
6 -12 -21 0.1825

_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0729 12.0629 21.0536 -0.0784 -0.2957 0.9528
8.0034 8.0506 23.0551 0.4721 0.0876 0.8840
15.1151 -16.0761 2.0183 0.8960 0.1638 -0.4421
6.9736 21.1171 -1.0390 -0.3708 0.7129 0.6261
10.0531 -6.0234 22.0708 0.8797 -0.1227 0.4209
-6.0095 -2.0175 -26.0748 -0.6313 0.1596 -0.7800
7.0893 -20.1028 1.0270 0.7501 -0.1912 -0.5945
-7.0893 20.1028 -1.0270 -0.7501 0.1912 0.5945
20.0707 8.0559 0.9764 0.3881 0.8690 0.2772
-1.9862 -12.0633 22.0886 0.6903 -0.6792 0.2338
-19.1178 10.0415 -0.0002 -0.8143 -0.4664 0.3105
-22.1006 -1.0194 0.0181 -0.6111 -0.8076 -0.0319
6.0095 2.0175 26.0748 0.6313 -0.1596 0.7800
-19.0590 -11.0710 2.0367 -0.2211 -0.9451 -0.2877
18.0505 12.0760 -0.0311 0.2050 0.8986 0.3740
6.0729 -12.0629 -21.0536 0.0784 0.2957 -0.9528

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.940
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  53.00   1.00   39.59    --   17.28 -19.00-150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288702000
_diffrn_orient_matrix_UB_12      -0.0261305000
_diffrn_orient_matrix_UB_13      0.0195775000
_diffrn_orient_matrix_UB_21      0.0355499000
_diffrn_orient_matrix_UB_22      0.0212342000
_diffrn_orient_matrix_UB_23      -0.0159557000
_diffrn_orient_matrix_UB_31      0.0000356000
_diffrn_orient_matrix_UB_32      0.0309888000
_diffrn_orient_matrix_UB_33      0.0275099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2698
_reflns_number_total             3927
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.754
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 925 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(8)
 0.12(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid body (RIGU) restrains
 C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
;
_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
Pd1 Pd 0.000000 0.500000 0.58623(3) 0.0326(2) Uani 1 2 d S T P . .
S1 S -0.05941(15) 0.63136(15) 0.72158(11) 0.0454(5) Uani 1 1 d . . . . .
P1 P 0.01420(14) 0.40380(14) 0.49803(11) 0.0437(6) Uani 1 1 d . . . . .
O1 O 0.1577(4) 0.6018(4) 0.6439(3) 0.0608(18) Uani 1 1 d . . . . .
O2 O -0.1199(4) 0.6860(4) 0.6882(3) 0.0605(17) Uani 1 1 d . . . . .
O3 O -0.0960(4) 0.5623(4) 0.7630(3) 0.0635(18) Uani 1 1 d . . . . .
N1 N 0.0111(4) 0.5958(4) 0.6653(3) 0.0380(15) Uani 1 1 d . . . . .
C1 C -0.0188(7) 0.4541(6) 0.4147(4) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.003379 0.421423 0.375096 0.074 Uiso 1 1 calc R . . . .
H1B H -0.081246 0.456100 0.411353 0.074 Uiso 1 1 calc R . . . .
C2 C 0.1285(5) 0.3814(5) 0.4848(4) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.1913(6) 0.4262(7) 0.5234(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.174895 0.468246 0.555726 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2788(7) 0.4074(8) 0.5132(5) 0.082(4) Uani 1 1 d . . . . .
H4 H 0.320533 0.437836 0.538203 0.099 Uiso 1 1 calc R . . . .
C5 C 0.3033(7) 0.3442(9) 0.4664(6) 0.085(4) Uani 1 1 d . U . . .
H5 H 0.361467 0.331730 0.459889 0.102 Uiso 1 1 calc R . . . .
C6 C 0.2410(8) 0.2990(7) 0.4290(6) 0.076(3) Uani 1 1 d . U . . .
H6 H 0.257505 0.255209 0.398313 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1545(6) 0.3188(6) 0.4371(5) 0.060(3) Uani 1 1 d . U . . .
H7 H 0.113335 0.289892 0.410397 0.072 Uiso 1 1 calc R . . . .
C8 C -0.0373(5) 0.2998(6) 0.5031(5) 0.051(2) Uani 1 1 d . . . . .
C9 C -0.0959(7) 0.2692(8) 0.4538(6) 0.082(3) Uani 1 1 d . . . . .
H9 H -0.109947 0.303672 0.415403 0.099 Uiso 1 1 calc R . . . .
C10 C -0.1331(8) 0.1911(11) 0.4599(8) 0.108(5) Uani 1 1 d . . . . .
H10 H -0.172574 0.172141 0.426416 0.130 Uiso 1 1 calc R . . . .
C11 C -0.1114(9) 0.1376(9) 0.5186(8) 0.110(5) Uani 1 1 d . . . . .
H11 H -0.138219 0.084266 0.523662 0.132 Uiso 1 1 calc R . . . .
C12 C -0.0509(8) 0.1636(7) 0.5681(6) 0.084(4) Uani 1 1 d . U . . .
H12 H -0.033962 0.127768 0.604909 0.101 Uiso 1 1 calc R . . . .
C13 C -0.0163(6) 0.2474(6) 0.5598(5) 0.058(3) Uani 1 1 d . U . . .
H13 H 0.021837 0.268198 0.593539 0.069 Uiso 1 1 calc R . . . .
C14 C 0.0943(5) 0.6235(5) 0.6794(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.0966(6) 0.6820(6) 0.7419(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.1667(7) 0.7211(6) 0.7707(5) 0.061(3) Uani 1 1 d . U . . .
H16 H 0.221079 0.710840 0.751664 0.073 Uiso 1 1 calc R . . . .
C17 C 0.1588(7) 0.7747(8) 0.8267(5) 0.085(4) Uani 1 1 d . U . . .
H17 H 0.206654 0.802623 0.845488 0.102 Uiso 1 1 calc R . . . .
C18 C 0.0770(8) 0.7868(7) 0.8552(5) 0.081(3) Uani 1 1 d . U . . .
H18 H 0.070320 0.825399 0.892335 0.097 Uiso 1 1 calc R . . . .
C19 C 0.0052(8) 0.7434(6) 0.8301(4) 0.070(3) Uani 1 1 d . U . . .
H19 H -0.048279 0.748310 0.851956 0.084 Uiso 1 1 calc R . . . .
C20 C 0.0172(5) 0.6908(4) 0.7693(4) 0.038(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
Pd1 P1 2.253(2) 2_565 ?
Pd1 P1 2.253(2) . ?
Pd1 N1 2.119(5) . ?
Pd1 N1 2.119(5) 2_565 ?
S1 O2 1.414(6) . ?
S1 O3 1.444(6) . ?
S1 N1 1.625(6) . ?
S1 C20 1.754(7) . ?
P1 C1 1.836(7) . ?
P1 C2 1.823(9) . ?
P1 C8 1.801(9) . ?
O1 C14 1.238(9) . ?
N1 C14 1.384(10) . ?
C1 C1 1.538(18) 2_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.402(11) . ?
C2 C7 1.386(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(12) . ?
C8 C13 1.388(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.429(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.413(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.495(11) . ?
C15 C16 1.358(12) . ?
C15 C20 1.343(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.426(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 83.95(11) . 2_565 ?
N1 Pd1 P1 169.31(19) . . ?
N1 Pd1 P1 94.11(16) . 2_565 ?
N1 Pd1 P1 94.11(16) 2_565 . ?
N1 Pd1 P1 169.30(19) 2_565 2_565 ?
N1 Pd1 N1 89.7(3) 2_565 . ?
O2 S1 O3 115.3(4) . . ?
O2 S1 N1 110.8(3) . . ?
O2 S1 C20 111.4(4) . . ?
O3 S1 N1 111.7(4) . . ?
O3 S1 C20 111.9(4) . . ?
N1 S1 C20 93.6(4) . . ?
C1 P1 Pd1 109.4(3) . . ?
C2 P1 Pd1 108.8(3) . . ?
C2 P1 C1 103.5(4) . . ?
C8 P1 Pd1 120.6(3) . . ?
C8 P1 C1 107.6(4) . . ?
C8 P1 C2 105.6(4) . . ?
S1 N1 Pd1 130.5(4) . . ?
C14 N1 Pd1 115.5(5) . . ?
C14 N1 S1 113.2(5) . . ?
P1 C1 H1A 110.4 . . ?
P1 C1 H1B 110.4 . . ?
C1 C1 P1 106.7(5) 2_565 . ?
C1 C1 H1A 110.4 2_565 . ?
C1 C1 H1B 110.4 2_565 . ?
H1A C1 H1B 108.6 . . ?
C3 C2 P1 120.5(7) . . ?
C7 C2 P1 120.3(7) . . ?
C7 C2 C3 119.2(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(11) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(11) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(10) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 124.1(9) . . ?
C9 C8 C13 118.5(9) . . ?
C13 C8 P1 117.4(7) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(13) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(12) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(13) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 116.5(12) . . ?
C13 C12 H12 121.7 . . ?
C8 C13 C12 122.4(10) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O1 C14 N1 123.4(7) . . ?
O1 C14 C15 125.3(8) . . ?
N1 C14 C15 111.4(7) . . ?
C16 C15 C14 127.6(9) . . ?
C20 C15 C14 110.2(8) . . ?
C20 C15 C16 122.2(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(10) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.1(10) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(10) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.9(9) . . ?
C20 C19 H19 121.6 . . ?
C15 C20 S1 111.5(6) . . ?
C15 C20 C19 119.3(8) . . ?
C19 C20 S1 129.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C1 42.1(9) . . . 2_565 ?
Pd1 P1 C2 C3 -4.2(7) . . . . ?
Pd1 P1 C2 C7 174.8(6) . . . . ?
Pd1 P1 C8 C9 122.0(8) . . . . ?
Pd1 P1 C8 C13 -58.3(7) . . . . ?
Pd1 N1 C14 O1 7.6(10) . . . . ?
Pd1 N1 C14 C15 -172.5(5) . . . . ?
S1 N1 C14 O1 178.1(7) . . . . ?
S1 N1 C14 C15 -2.0(8) . . . . ?
P1 C2 C3 C4 179.2(7) . . . . ?
P1 C2 C7 C6 -177.3(7) . . . . ?
P1 C8 C9 C10 -179.7(10) . . . . ?
P1 C8 C13 C12 -178.2(7) . . . . ?
O1 C14 C15 C16 -0.1(14) . . . . ?
O1 C14 C15 C20 -178.7(8) . . . . ?
O2 S1 N1 Pd1 -75.1(5) . . . . ?
O2 S1 N1 C14 116.1(6) . . . . ?
O2 S1 C20 C15 -114.6(6) . . . . ?
O2 S1 C20 C19 65.9(8) . . . . ?
O3 S1 N1 Pd1 55.0(5) . . . . ?
O3 S1 N1 C14 -113.8(6) . . . . ?
O3 S1 C20 C15 114.5(6) . . . . ?
O3 S1 C20 C19 -65.0(8) . . . . ?
N1 S1 C20 C15 -0.7(6) . . . . ?
N1 S1 C20 C19 179.8(7) . . . . ?
N1 C14 C15 C16 180.0(8) . . . . ?
N1 C14 C15 C20 1.5(9) . . . . ?
C1 P1 C2 C3 112.1(7) . . . . ?
C1 P1 C2 C7 -68.9(8) . . . . ?
C1 P1 C8 C9 -4.3(9) . . . . ?
C1 P1 C8 C13 175.4(6) . . . . ?
C2 P1 C1 C1 -73.8(8) . . . 2_565 ?
C2 P1 C8 C9 -114.3(8) . . . . ?
C2 P1 C8 C13 65.4(7) . . . . ?
C2 C3 C4 C5 -1.2(15) . . . . ?
C3 C2 C7 C6 1.7(13) . . . . ?
C3 C4 C5 C6 0.2(16) . . . . ?
C4 C5 C6 C7 1.7(16) . . . . ?
C5 C6 C7 C2 -2.7(15) . . . . ?
C7 C2 C3 C4 0.2(13) . . . . ?
C8 P1 C1 C1 174.8(7) . . . 2_565 ?
C8 P1 C2 C3 -135.0(7) . . . . ?
C8 P1 C2 C7 44.0(8) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C8 C13 C12 1.5(14) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 3.7(18) . . . . ?
C11 C12 C13 C8 -3.6(14) . . . . ?
C13 C8 C9 C10 0.6(16) . . . . ?
C14 C15 C16 C17 178.2(9) . . . . ?
C14 C15 C20 S1 -0.3(8) . . . . ?
C14 C15 C20 C19 179.2(7) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C16 C15 C20 S1 -179.0(7) . . . . ?
C16 C15 C20 C19 0.6(12) . . . . ?
C16 C17 C18 C19 2.7(17) . . . . ?
C17 C18 C19 C20 -5.4(15) . . . . ?
C18 C19 C20 S1 -176.9(7) . . . . ?
C18 C19 C20 C15 3.7(13) . . . . ?
C20 S1 N1 Pd1 170.3(4) . . . . ?
C20 S1 N1 C14 1.6(6) . . . . ?
C20 C15 C16 C17 -3.4(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 579.9 117.9 2(2CH3NCHO)
2 0.500 0.500 0.500 579.9 119.2 2(2CH3NCHO)


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.942
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(8)
2 0.12(8)

####################################################################### 
# 
# 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_Compound_VIII
_database_code_depnum_ccdc_archive 'CCDC 1847777'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 P4 Pt, 2(C7 H4 N O3 S), 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H70 N4 O8 P4 Pt S2'
_chemical_formula_weight         1502.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H58 N2 O6 P4 Pt S2'
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'
Pt Pt -1.7033 8.3905 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0410(6)
_cell_length_b                   15.8287(7)
_cell_length_c                   18.0559(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.811(5)
_cell_angle_gamma                90
_cell_volume                     3355.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8500
_cell_measurement_theta_min      3.6880
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 10 13 0.0623
15 10 -1 0.0674
1 -17 16 0.0718
-17 -1 10 0.0466
-8 -3 -19 0.1456
-6 1 25 0.1049
17 3 -5 0.0478
4 15 17 0.1206
8 20 -2 0.0967
6 9 -23 0.0992
-8 -20 3 0.1082
-7 -13 20 0.0823
-14 10 -3 0.0749
10 -7 -21 0.1046
13 -9 7 0.0829
-17 -3 11 0.0518
-15 -9 9 0.0608

_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.114
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.9716 9.9796 12.9694 -0.2191 -0.8450 0.4762
14.9591 9.9654 -0.9924 -0.6441 0.7635 0.0691
1.0102 -16.9503 15.9459 0.7442 0.3364 0.5857
-16.9585 -0.9886 9.9720 0.2949 -0.9214 0.3067
-7.9824 -2.9909 -18.9479 0.2154 -0.5506 -0.8046
-5.9830 1.0033 24.9306 0.0753 -0.2092 0.9646
16.9581 2.9837 -4.9850 -0.3746 0.9304 -0.1018
3.9842 14.9586 16.9601 -0.6818 0.1772 0.7431
7.9692 19.9401 -1.9840 -0.9806 0.2422 0.0255
5.9773 8.9689 -22.9308 -0.5055 0.1150 -0.8533
-7.9690 -19.9400 2.9812 0.9819 -0.2361 0.0142
-6.9731 -12.9576 19.9372 0.6885 -0.1490 0.7163
-13.9740 9.9774 -2.9857 -0.2413 -0.9421 -0.1587
9.9779 -6.9875 -20.9452 0.1340 0.5309 -0.8046
12.9763 -8.9792 6.9750 0.2176 0.8974 0.3156
-16.9572 -2.9828 10.9682 0.3829 -0.8940 0.3399
-14.9585 -8.9671 8.9705 0.6119 -0.7255 0.2516

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11914
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  93.00   1.00   20.00    --   17.28 178.00  60.00   47
  2  ω    -49.00  53.00   1.00   20.00    --   17.28 -19.00   0.00  102
  3  ω    -25.00  23.00   1.00   20.00    --  -19.31 -99.00  30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140369000
_diffrn_orient_matrix_UB_12      -0.0434258000
_diffrn_orient_matrix_UB_13      0.0014011000
_diffrn_orient_matrix_UB_21      0.0585267000
_diffrn_orient_matrix_UB_22      -0.0106382000
_diffrn_orient_matrix_UB_23      0.0060811000
_diffrn_orient_matrix_UB_31      0.0051331000
_diffrn_orient_matrix_UB_32      0.0031877000
_diffrn_orient_matrix_UB_33      0.0397967000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4237
_reflns_number_total             6314
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.910
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 N2-C34
 1.36 with sigma of 0.02
 C34-O4
 1.22 with sigma of 0.01
 C24-C23
 1.39 with sigma of 0.01
 C25-C24
 1.39 with sigma of 0.01
 C33-C28
 1.395 with sigma of 0.004
 C29-C30
 1.395 with sigma of 0.004
 C33-C32
 1.395 with sigma of 0.004
 C30-C31
 1.395 with sigma of 0.004
 C28-C29
 1.395 with sigma of 0.004
 C32-C31
 1.395 with sigma of 0.004
 N2-C35 \\sim N2-C36
 with sigma of 0.02
3. Restrained planarity
 O4, N2, C34, C35, C36
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim N2 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O4, N2, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 C35(H35A,H35B,H35C)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.500000 0.500000 0.03185(9) Uani 1 2 d S T P . .
P1 P 0.35617(10) 0.50121(10) 0.56722(6) 0.0334(3) Uani 1 1 d . . . . .
P2 P 0.53628(12) 0.36811(9) 0.55727(7) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.4096(4) 0.3343(4) 0.5912(3) 0.0507(15) Uani 1 1 d . . . . .
H1A H 0.388405 0.277718 0.572750 0.061 Uiso 1 1 calc R . . . .
H1B H 0.428408 0.332335 0.646276 0.061 Uiso 1 1 calc R . . . .
C2 C 0.3095(4) 0.3925(3) 0.5653(3) 0.0398(13) Uani 1 1 d . . . . .
H2A H 0.256459 0.385987 0.598248 0.048 Uiso 1 1 calc R . . . .
H2B H 0.270215 0.377593 0.514087 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2259(4) 0.5610(3) 0.5379(3) 0.0358(12) Uani 1 1 d . . . . .
C4 C 0.1541(5) 0.5439(4) 0.4682(3) 0.0466(14) Uani 1 1 d . . . . .
H4 H 0.173270 0.502659 0.436598 0.056 Uiso 1 1 calc R . . . .
C5 C 0.0537(5) 0.5888(4) 0.4462(3) 0.0598(17) Uani 1 1 d . . . . .
H5 H 0.005753 0.577687 0.399311 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0239(5) 0.6485(4) 0.4917(3) 0.0530(16) Uani 1 1 d . . . . .
H6 H -0.043745 0.678360 0.475903 0.064 Uiso 1 1 calc R . . . .
C7 C 0.0934(5) 0.6651(4) 0.5610(3) 0.0644(19) Uani 1 1 d . . . . .
H7 H 0.072670 0.705600 0.592773 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1935(5) 0.6218(4) 0.5835(3) 0.0528(16) Uani 1 1 d . . . . .
H8 H 0.240741 0.633662 0.630502 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4102(4) 0.5283(3) 0.6659(3) 0.0376(13) Uani 1 1 d . . . . .
C10 C 0.3622(5) 0.4944(4) 0.7219(3) 0.0514(15) Uani 1 1 d . . . . .
H10 H 0.303149 0.455553 0.709228 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4018(6) 0.5181(5) 0.7971(3) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.369823 0.494735 0.834761 0.082 Uiso 1 1 calc R . . . .
C12 C 0.4887(6) 0.5764(5) 0.8160(3) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.515248 0.592196 0.866468 0.088 Uiso 1 1 calc R . . . .
C13 C 0.5357(5) 0.6110(5) 0.7610(4) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.593586 0.650863 0.773593 0.091 Uiso 1 1 calc R . . . .
C14 C 0.4966(5) 0.5862(4) 0.6859(3) 0.0546(16) Uani 1 1 d . . . . .
H14 H 0.529529 0.609217 0.648535 0.065 Uiso 1 1 calc R . . . .
C15 C 0.5650(4) 0.2819(3) 0.4984(3) 0.0393(13) Uani 1 1 d . . . . .
C16 C 0.4764(5) 0.2529(4) 0.4409(3) 0.0554(16) Uani 1 1 d . . . . .
H16 H 0.404394 0.276870 0.434232 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4954(6) 0.1891(5) 0.3942(4) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.435514 0.169188 0.356499 0.086 Uiso 1 1 calc R . . . .
C18 C 0.6018(6) 0.1538(4) 0.4023(4) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.613903 0.110289 0.370452 0.088 Uiso 1 1 calc R . . . .
C19 C 0.6905(6) 0.1837(4) 0.4582(4) 0.0682(19) Uani 1 1 d . . . . .
H19 H 0.763040 0.160880 0.463586 0.082 Uiso 1 1 calc R . . . .
C20 C 0.6716(5) 0.2471(4) 0.5060(3) 0.0518(15) Uani 1 1 d . . . . .
H20 H 0.731473 0.266616 0.543860 0.062 Uiso 1 1 calc R . . . .
C21 C 0.6479(5) 0.3665(4) 0.6430(3) 0.0489(15) Uani 1 1 d . . . . .
C22 C 0.6744(6) 0.2910(5) 0.6812(3) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.638654 0.241152 0.661707 0.087 Uiso 1 1 calc R . . . .
C23 C 0.7552(7) 0.2908(6) 0.7492(4) 0.098(3) Uani 1 1 d D . . . .
H23 H 0.773800 0.240022 0.774902 0.118 Uiso 1 1 calc R . . . .
C24 C 0.8078(7) 0.3630(6) 0.7794(4) 0.094(3) Uani 1 1 d D . . . .
H24 H 0.861748 0.362100 0.825054 0.113 Uiso 1 1 calc R . . . .
C25 C 0.7792(6) 0.4372(6) 0.7405(4) 0.084(2) Uani 1 1 d D . . . .
H25 H 0.813112 0.487463 0.760647 0.100 Uiso 1 1 calc R . . . .
C26 C 0.7019(5) 0.4383(5) 0.6731(3) 0.0575(17) Uani 1 1 d . . . . .
H26 H 0.685483 0.489081 0.647004 0.069 Uiso 1 1 calc R . . . .
S1 S 0.83431(16) 0.77128(14) 0.77885(12) 0.0843(7) Uani 1 1 d . . . . .
O1 O 0.7716(4) 0.6339(3) 0.6153(2) 0.0882(16) Uani 1 1 d . . . . .
O2 O 0.8699(5) 0.8559(4) 0.7772(3) 0.130(2) Uani 1 1 d . . . . .
O3 O 0.7744(4) 0.7541(4) 0.8388(3) 0.125(2) Uani 1 1 d . . . . .
N1 N 0.7635(4) 0.7399(4) 0.6986(3) 0.0829(19) Uani 1 1 d . . . . .
C27 C 0.8118(5) 0.6735(5) 0.6729(3) 0.0630(18) Uani 1 1 d . . . . .
C28 C 0.9219(4) 0.6486(3) 0.7243(3) 0.0455(14) Uani 1 1 d D . . . .
C29 C 0.9940(5) 0.5823(4) 0.7175(3) 0.0626(18) Uani 1 1 d D . . . .
H29 H 0.978774 0.548137 0.674540 0.075 Uiso 1 1 calc R . . . .
C30 C 1.0889(5) 0.5669(4) 0.7750(3) 0.077(2) Uani 1 1 d D . . . .
H30 H 1.136282 0.521396 0.771543 0.092 Uiso 1 1 calc R . . . .
C31 C 1.1130(6) 0.6198(4) 0.8377(4) 0.085(2) Uani 1 1 d D . . . .
H31 H 1.178501 0.610162 0.875042 0.102 Uiso 1 1 calc R . . . .
C32 C 1.0426(5) 0.6868(4) 0.8466(3) 0.074(2) Uani 1 1 d D . . . .
H32 H 1.057606 0.720736 0.889728 0.089 Uiso 1 1 calc R . . . .
C33 C 0.9488(4) 0.7001(4) 0.7877(3) 0.0521(16) Uani 1 1 d D . . . .
O4 O -0.0304(7) 0.1209(6) 0.4611(5) 0.188(4) Uani 1 1 d D U . . .
N2 N 0.1593(8) 0.0959(5) 0.4882(5) 0.114(3) Uani 1 1 d D U . . .
C34 C 0.0708(10) 0.1190(10) 0.4535(10) 0.267(8) Uani 1 1 d D U . . .
H34 H 0.077022 0.142367 0.407302 0.320 Uiso 1 1 calc R . . . .
C35 C 0.2629(12) 0.0871(13) 0.4720(10) 0.314(10) Uani 1 1 d D U . . .
H35A H 0.320048 0.107023 0.514198 0.472 Uiso 1 1 d R . . . .
H35B H 0.264878 0.120243 0.427838 0.472 Uiso 1 1 d R . . . .
H35C H 0.277308 0.028923 0.462278 0.472 Uiso 1 1 d R . . . .
C36 C 0.1741(15) 0.0632(11) 0.5615(7) 0.280(9) Uani 1 1 d D U . . .
H36A H 0.205807 0.105975 0.597805 0.419 Uiso 1 1 calc GR . . . .
H36B H 0.224782 0.015725 0.567049 0.419 Uiso 1 1 calc GR . . . .
H36C H 0.101738 0.045524 0.570161 0.419 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.3249(11) . ?
Pt1 P1 2.3249(11) 3_666 ?
Pt1 P2 2.3277(14) 3_666 ?
Pt1 P2 2.3277(14) . ?
P1 C2 1.807(5) . ?
P1 C3 1.809(5) . ?
P1 C9 1.807(5) . ?
P2 C1 1.845(5) . ?
P2 C15 1.809(5) . ?
P2 C21 1.811(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.507(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.385(6) . ?
C3 C8 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 C14 1.373(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(7) . ?
C15 C20 1.375(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(8) . ?
C21 C26 1.361(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(8) . ?
C26 H26 0.9300 . ?
S1 O2 1.409(6) . ?
S1 O3 1.453(6) . ?
S1 N1 1.589(5) . ?
S1 C33 1.761(6) . ?
O1 C27 1.219(7) . ?
N1 C27 1.335(8) . ?
C27 C28 1.492(7) . ?
C28 C29 1.386(4) . ?
C28 C33 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
O4 C34 1.257(9) . ?
N2 C34 1.169(11) . ?
N2 C35 1.350(12) . ?
N2 C36 1.395(11) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9599 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
P1 Pt1 P1 180.0 . 3_666 ?
P1 Pt1 P2 97.84(5) . 3_666 ?
P1 Pt1 P2 97.84(5) 3_666 . ?
P1 Pt1 P2 82.16(5) 3_666 3_666 ?
P1 Pt1 P2 82.16(5) . . ?
P2 Pt1 P2 180.0 3_666 . ?
C2 P1 Pt1 104.28(17) . . ?
C2 P1 C3 104.3(2) . . ?
C3 P1 Pt1 123.33(15) . . ?
C9 P1 Pt1 111.68(17) . . ?
C9 P1 C2 106.7(2) . . ?
C9 P1 C3 105.3(2) . . ?
C1 P2 Pt1 108.66(18) . . ?
C15 P2 Pt1 117.18(16) . . ?
C15 P2 C1 104.9(3) . . ?
C15 P2 C21 106.8(3) . . ?
C21 P2 Pt1 115.0(2) . . ?
C21 P2 C1 102.9(2) . . ?
P2 C1 H1A 109.1 . . ?
P2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P2 112.5(4) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
C1 C2 P1 110.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 P1 119.3(4) . . ?
C8 C3 P1 122.2(4) . . ?
C8 C3 C4 118.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.3(5) . . ?
C7 C8 H8 119.3 . . ?
C10 C9 P1 120.8(4) . . ?
C14 C9 P1 120.3(4) . . ?
C14 C9 C10 118.8(5) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.3(5) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 P2 118.2(4) . . ?
C20 C15 P2 122.7(4) . . ?
C20 C15 C16 119.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.7(6) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 119.0(5) . . ?
C26 C21 P2 121.8(5) . . ?
C26 C21 C22 119.1(6) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(7) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(7) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(7) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
O2 S1 O3 113.4(4) . . ?
O2 S1 N1 112.5(4) . . ?
O2 S1 C33 112.0(3) . . ?
O3 S1 N1 111.4(3) . . ?
O3 S1 C33 108.7(3) . . ?
N1 S1 C33 97.7(3) . . ?
C27 N1 S1 112.1(4) . . ?
O1 C27 N1 125.5(6) . . ?
O1 C27 C28 121.7(6) . . ?
N1 C27 C28 112.7(5) . . ?
C29 C28 C27 129.3(5) . . ?
C33 C28 C27 111.9(5) . . ?
C33 C28 C29 118.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.2(6) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.9 . . ?
C33 C32 C31 116.2(5) . . ?
C33 C32 H32 121.9 . . ?
C28 C33 S1 105.5(4) . . ?
C28 C33 C32 123.2(5) . . ?
C32 C33 S1 130.9(4) . . ?
C34 N2 C35 133.8(14) . . ?
C34 N2 C36 122.3(14) . . ?
C35 N2 C36 103.8(12) . . ?
O4 C34 H34 111.2 . . ?
N2 C34 O4 137.7(18) . . ?
N2 C34 H34 111.2 . . ?
N2 C35 H35A 109.1 . . ?
N2 C35 H35B 108.5 . . ?
N2 C35 H35C 110.7 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 P1 C2 C1 51.3(4) . . . . ?
Pt1 P1 C3 C4 60.6(5) . . . . ?
Pt1 P1 C3 C8 -121.3(4) . . . . ?
Pt1 P1 C9 C10 -147.3(4) . . . . ?
Pt1 P1 C9 C14 35.7(5) . . . . ?
Pt1 P2 C1 C2 7.7(5) . . . . ?
Pt1 P2 C15 C16 -68.4(4) . . . . ?
Pt1 P2 C15 C20 108.4(4) . . . . ?
Pt1 P2 C21 C22 179.3(4) . . . . ?
Pt1 P2 C21 C26 3.2(5) . . . . ?
P1 C3 C4 C5 179.1(4) . . . . ?
P1 C3 C8 C7 -178.5(5) . . . . ?
P1 C9 C10 C11 -177.7(5) . . . . ?
P1 C9 C14 C13 176.9(5) . . . . ?
P2 C1 C2 P1 -38.0(5) . . . . ?
P2 C15 C16 C17 178.7(5) . . . . ?
P2 C15 C20 C19 -177.6(5) . . . . ?
P2 C21 C22 C23 -176.2(5) . . . . ?
P2 C21 C26 C25 174.8(5) . . . . ?
C1 P2 C15 C16 52.1(5) . . . . ?
C1 P2 C15 C20 -131.0(5) . . . . ?
C1 P2 C21 C22 61.3(5) . . . . ?
C1 P2 C21 C26 -114.8(5) . . . . ?
C2 P1 C3 C4 -57.6(5) . . . . ?
C2 P1 C3 C8 120.5(5) . . . . ?
C2 P1 C9 C10 -34.0(5) . . . . ?
C2 P1 C9 C14 149.0(5) . . . . ?
C3 P1 C2 C1 -178.1(3) . . . . ?
C3 P1 C9 C10 76.5(5) . . . . ?
C3 P1 C9 C14 -100.5(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C3 C8 C7 -0.4(9) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C6 C7 C8 C3 -0.5(10) . . . . ?
C8 C3 C4 C5 0.9(8) . . . . ?
C9 P1 C2 C1 -67.0(4) . . . . ?
C9 P1 C3 C4 -169.7(4) . . . . ?
C9 P1 C3 C8 8.4(5) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C9 C14 C13 -0.2(9) . . . . ?
C10 C11 C12 C13 0.1(11) . . . . ?
C11 C12 C13 C14 -0.9(11) . . . . ?
C12 C13 C14 C9 0.9(10) . . . . ?
C14 C9 C10 C11 -0.6(9) . . . . ?
C15 P2 C1 C2 -118.4(4) . . . . ?
C15 P2 C21 C22 -48.8(5) . . . . ?
C15 P2 C21 C26 135.0(5) . . . . ?
C15 C16 C17 C18 -1.2(10) . . . . ?
C16 C15 C20 C19 -0.8(9) . . . . ?
C16 C17 C18 C19 -0.2(11) . . . . ?
C17 C18 C19 C20 1.1(11) . . . . ?
C18 C19 C20 C15 -0.6(10) . . . . ?
C20 C15 C16 C17 1.7(9) . . . . ?
C21 P2 C1 C2 130.0(4) . . . . ?
C21 P2 C15 C16 160.9(4) . . . . ?
C21 P2 C15 C20 -22.2(5) . . . . ?
C21 C22 C23 C24 0.7(12) . . . . ?
C22 C21 C26 C25 -1.3(9) . . . . ?
C22 C23 C24 C25 -0.1(13) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C24 C25 C26 C21 2.0(10) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
S1 N1 C27 O1 175.1(6) . . . . ?
S1 N1 C27 C28 -2.5(8) . . . . ?
O1 C27 C28 C29 0.4(11) . . . . ?
O1 C27 C28 C33 -177.4(6) . . . . ?
O2 S1 N1 C27 120.8(6) . . . . ?
O2 S1 C33 C28 -120.9(5) . . . . ?
O2 S1 C33 C32 66.0(7) . . . . ?
O3 S1 N1 C27 -110.5(6) . . . . ?
O3 S1 C33 C28 113.0(4) . . . . ?
O3 S1 C33 C32 -60.1(7) . . . . ?
N1 S1 C33 C28 -2.8(5) . . . . ?
N1 S1 C33 C32 -175.9(7) . . . . ?
N1 C27 C28 C29 178.1(7) . . . . ?
N1 C27 C28 C33 0.3(8) . . . . ?
C27 C28 C29 C30 -175.5(6) . . . . ?
C27 C28 C33 S1 1.7(6) . . . . ?
C27 C28 C33 C32 175.5(6) . . . . ?
C28 C29 C30 C31 -2.1(11) . . . . ?
C29 C28 C33 S1 -176.3(5) . . . . ?
C29 C28 C33 C32 -2.5(9) . . . . ?
C29 C30 C31 C32 2.4(12) . . . . ?
C30 C31 C32 C33 -2.5(11) . . . . ?
C31 C32 C33 S1 174.7(6) . . . . ?
C31 C32 C33 C28 2.6(10) . . . . ?
C33 S1 N1 C27 3.1(6) . . . . ?
C33 C28 C29 C30 2.2(9) . . . . ?
C35 N2 C34 O4 170.5(18) . . . . ?
C36 N2 C34 O4 -4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.944
####################################################################### 
# 
# 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_Compound_VI
_database_code_depnum_ccdc_archive 'CCDC 1847779'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on C-C Bonds ...............  0.029 Ang.
RESPONSE: The anisotropic displacement parameters of the atoms are very 
high due to poor crystal quality. This may be a consequence to an increase 
in the uncertainty of the average C-C bond lengths.
;
# end Validation Reply Form

_audit_creation_date             2018-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N2 O6 P2 Pt S2'
_chemical_formula_sum            'C40 H32 N2 O6 P2 Pt S2'
_chemical_formula_weight         957.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H28 N2 O6 P2 Pt S2'
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'
Pt Pt -1.7033 8.3905 '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'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.7420(8)
_cell_length_b                   15.7420(8)
_cell_length_c                   19.1532(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4746.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4580
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 27 0.1301
5 22 0 0.0543
13 -18 0 0.0512
11 -19 3 0.0473
-22 3 1 0.0493
19 11 1 0.0410
-19 -11 0 0.0475
-2 0 -27 0.1301
-5 -22 -1 0.0460
-13 18 0 0.0496
22 -5 0 0.0378

_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9985 -0.0044 26.9979 -0.1050 0.0143 0.9995
4.9932 22.0018 0.0051 -0.9819 0.2348 -0.0883
13.0060 -17.9947 -0.0035 0.8078 0.5767 0.1301
11.0061 -18.9961 2.9960 0.8402 0.4779 0.2384
-22.0016 2.9911 0.9997 -0.1436 -0.9910 -0.0521
18.9969 11.0072 1.0031 -0.4906 0.8568 0.0485
-18.9970 -11.0074 -0.0032 0.4867 -0.8596 -0.0117
-1.9985 0.0044 -26.9979 0.1050 -0.0143 -0.9995
-4.9931 -22.0016 -1.0050 0.9858 -0.2320 0.0515
-13.0060 17.9947 0.0035 -0.8078 -0.5767 -0.1301
22.0021 -4.9913 -0.0003 0.2291 0.9873 0.0984

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7421
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  87.00   1.00   29.48    --   17.28  37.00 -60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002743000
_diffrn_orient_matrix_UB_12      -0.0446902000
_diffrn_orient_matrix_UB_13      -0.0039153000
_diffrn_orient_matrix_UB_21      0.0449801000
_diffrn_orient_matrix_UB_22      0.0004643000
_diffrn_orient_matrix_UB_23      -0.0027986000
_diffrn_orient_matrix_UB_31      0.0033856000
_diffrn_orient_matrix_UB_32      -0.0047880000
_diffrn_orient_matrix_UB_33      0.0367686000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                2404
_reflns_number_total             4085
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+0.9343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C15-C16
 1.39 with sigma of 0.01
 C16-C17
 1.39 with sigma of 0.01
 C18-C17
 1.39 with sigma of 0.01
 C18-C19
 1.39 with sigma of 0.01
 C8-C13 \\sim C13-C12 \\sim C12-C11 \\sim C11-C10 \\sim C9-C10 \\sim C9-C8
 with sigma of 0.02
 C16-C15 \\sim C17-C16 \\sim C18-C17 \\sim C19-C18 \\sim C20-C19 \\sim C20-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13)
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20)
Uanis(C2) = Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C3)
4. Rigid body (RIGU) restrains
 C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C9(H9), C3(H3), C5(H5), C4(H4), C11(H11), C6(H6),
 C19(H19), C18(H18), C16(H16), C17(H17), C7(H7), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.500000 0.000000 0.41420(3) 0.0342(3) Uani 1 2 d S T P . .
S1 S 0.6242(3) -0.0565(3) 0.2775(2) 0.0459(12) Uani 1 1 d . . . . .
O2 O 0.6775(9) -0.1169(9) 0.3087(7) 0.064(4) Uani 1 1 d . . . . .
P1 P 0.4049(3) 0.0149(3) 0.5005(2) 0.0414(12) Uani 1 1 d . . . . .
O1 O 0.6068(9) 0.1567(9) 0.3603(6) 0.061(4) Uani 1 1 d . U . . .
C20 C 0.6819(12) 0.0147(12) 0.2268(8) 0.060(2) Uani 1 1 d D . . . .
C13 C 0.2776(12) -0.0984(12) 0.5412(9) 0.065(2) Uani 1 1 d D . . . .
H13 H 0.314141 -0.116032 0.576477 0.078 Uiso 1 1 calc R . . . .
C10 C 0.1693(12) -0.0479(12) 0.4323(10) 0.065(2) Uani 1 1 d D . . . .
H10 H 0.134245 -0.034237 0.394807 0.078 Uiso 1 1 calc R . . . .
O3 O 0.5543(9) -0.0898(9) 0.2377(7) 0.070(4) Uani 1 1 d . . . . .
C9 C 0.2474(10) -0.0078(15) 0.4418(9) 0.065(2) Uani 1 1 d D . . . .
H9 H 0.263027 0.037396 0.413229 0.078 Uiso 1 1 calc R . . . .
C3 C 0.4270(15) 0.1911(15) 0.4766(9) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.469345 0.176375 0.444910 0.081 Uiso 1 1 calc R . . . .
C8 C 0.3021(13) -0.0358(12) 0.4945(10) 0.065(2) Uani 1 1 d D . . . .
C5 C 0.3414(15) 0.2991(16) 0.5361(10) 0.068(3) Uani 1 1 d . U . . .
H5 H 0.328813 0.356323 0.542596 0.081 Uiso 1 1 calc R . . . .
C4 C 0.4081(15) 0.2744(14) 0.4905(11) 0.076(6) Uani 1 1 d . U . . .
H4 H 0.440379 0.316581 0.469193 0.091 Uiso 1 1 calc R . . . .
C14 C 0.6231(13) 0.0914(15) 0.3218(11) 0.060(2) Uani 1 1 d . U . . .
C11 C 0.1459(13) -0.1088(12) 0.4807(8) 0.065(2) Uani 1 1 d D . . . .
H11 H 0.092551 -0.133871 0.477309 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2955(15) 0.2376(14) 0.5705(11) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.252333 0.252787 0.601234 0.081 Uiso 1 1 calc R . . . .
C19 C 0.7310(11) 0.0026(13) 0.1675(7) 0.060(2) Uani 1 1 d D . . . .
H19 H 0.735693 -0.049990 0.145801 0.072 Uiso 1 1 calc R . . . .
C18 C 0.7725(12) 0.0738(11) 0.1429(9) 0.060(2) Uani 1 1 d D . . . .
H18 H 0.806312 0.066880 0.103521 0.072 Uiso 1 1 calc R . . . .
N1 N 0.5924(8) 0.0137(9) 0.3351(5) 0.035(3) Uani 1 1 d . U . . .
C1 C 0.4553(11) -0.0196(15) 0.5823(8) 0.056(7) Uani 1 1 d . . . . .
H1A H 0.423071 0.000315 0.622232 0.068 Uiso 1 1 calc R . . . .
H1B H 0.458701 -0.081038 0.584225 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6787(13) 0.0926(11) 0.2596(9) 0.060(2) Uani 1 1 d D . . . .
C16 C 0.7197(12) 0.1601(12) 0.2303(8) 0.060(2) Uani 1 1 d D . . . .
H16 H 0.714304 0.213046 0.251449 0.072 Uiso 1 1 calc R . . . .
C17 C 0.7687(11) 0.1539(12) 0.1712(8) 0.060(2) Uani 1 1 d D . . . .
H17 H 0.796909 0.200159 0.151913 0.072 Uiso 1 1 calc R . . . .
C2 C 0.3784(14) 0.1267(14) 0.5133(11) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.3151(14) 0.1484(13) 0.5583(11) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.284427 0.106287 0.581240 0.081 Uiso 1 1 calc R . . . .
C12 C 0.2001(12) -0.1333(14) 0.5344(10) 0.065(2) Uani 1 1 d D . . . .
H12 H 0.182468 -0.174493 0.566043 0.078 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
Pt1 P1 2.243(4) . ?
Pt1 P1 2.243(4) 3_655 ?
Pt1 N1 2.111(11) 3_655 ?
Pt1 N1 2.111(11) . ?
S1 O2 1.402(14) . ?
S1 C20 1.739(18) . ?
S1 O3 1.438(14) . ?
S1 N1 1.641(13) . ?
P1 C8 1.81(2) . ?
P1 C1 1.838(16) . ?
P1 C2 1.82(2) . ?
O1 C14 1.29(2) . ?
C20 C19 1.387(15) . ?
C20 C15 1.378(16) . ?
C13 H13 0.9300 . ?
C13 C8 1.384(16) . ?
C13 C12 1.345(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.394(16) . ?
C10 C11 1.384(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.399(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C3 C2 1.45(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.42(3) . ?
C5 C6 1.38(3) . ?
C4 H4 0.9300 . ?
C14 N1 1.34(2) . ?
C14 C15 1.48(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.46(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.374(11) . ?
C1 C1 1.53(4) 3_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(10) . ?
C17 H17 0.9300 . ?
C2 C7 1.36(3) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 85.0(2) . 3_655 ?
N1 Pt1 P1 94.6(4) . 3_655 ?
N1 Pt1 P1 168.0(4) . . ?
N1 Pt1 P1 94.6(4) 3_655 . ?
N1 Pt1 P1 168.0(4) 3_655 3_655 ?
N1 Pt1 N1 88.3(6) . 3_655 ?
O2 S1 C20 111.3(9) . . ?
O2 S1 O3 115.9(9) . . ?
O2 S1 N1 110.7(7) . . ?
O3 S1 C20 109.8(8) . . ?
O3 S1 N1 111.7(8) . . ?
N1 S1 C20 95.8(8) . . ?
C8 P1 Pt1 120.3(7) . . ?
C8 P1 C1 108.1(9) . . ?
C8 P1 C2 103.3(10) . . ?
C1 P1 Pt1 108.0(6) . . ?
C2 P1 Pt1 110.6(8) . . ?
C2 P1 C1 105.6(10) . . ?
C19 C20 S1 131.3(15) . . ?
C15 C20 S1 107.4(11) . . ?
C15 C20 C19 121.0(18) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C8 119(2) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C11 C10 C9 117(2) . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 120(2) . . ?
C8 C9 H9 120.2 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117(2) . . ?
C2 C3 H3 121.3 . . ?
C13 C8 P1 121.5(15) . . ?
C13 C8 C9 121.3(19) . . ?
C9 C8 P1 117.2(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119(2) . . ?
C3 C4 C5 123(2) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
O1 C14 N1 123.1(18) . . ?
O1 C14 C15 124.6(19) . . ?
N1 C14 C15 112.3(18) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 122(2) . . ?
C12 C11 H11 119.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119(2) . . ?
C7 C6 H6 120.3 . . ?
C20 C19 H19 122.2 . . ?
C18 C19 C20 115.6(18) . . ?
C18 C19 H19 122.2 . . ?
C19 C18 H18 116.9 . . ?
C17 C18 C19 126.1(18) . . ?
C17 C18 H18 116.9 . . ?
S1 N1 Pt1 128.6(8) . . ?
C14 N1 Pt1 118.7(13) . . ?
C14 N1 S1 112.1(13) . . ?
P1 C1 H1A 110.5 . . ?
P1 C1 H1B 110.5 . . ?
C1 C1 P1 106.1(12) 3_655 . ?
C1 C1 H1A 110.5 3_655 . ?
C1 C1 H1B 110.5 3_655 . ?
H1A C1 H1B 108.7 . . ?
C20 C15 C14 112.2(16) . . ?
C16 C15 C20 119.2(18) . . ?
C16 C15 C14 128.4(18) . . ?
C15 C16 H16 118.4 . . ?
C15 C16 C17 123.3(18) . . ?
C17 C16 H16 118.4 . . ?
C18 C17 H17 122.7 . . ?
C16 C17 C18 114.6(18) . . ?
C16 C17 H17 122.7 . . ?
C3 C2 P1 119.2(17) . . ?
C7 C2 P1 119.6(19) . . ?
C7 C2 C3 121(2) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 C6 120(2) . . ?
C2 C7 H7 120.1 . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?

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 P1 C8 C13 116.0(16) . . . . ?
Pt1 P1 C8 C9 -65.4(17) . . . . ?
Pt1 P1 C1 C1 44(2) . . . 3_655 ?
Pt1 P1 C2 C3 -8.6(19) . . . . ?
Pt1 P1 C2 C7 173.1(15) . . . . ?
S1 C20 C19 C18 -176.2(15) . . . . ?
S1 C20 C15 C14 -5(2) . . . . ?
S1 C20 C15 C16 179.7(17) . . . . ?
O2 S1 C20 C19 63(2) . . . . ?
O2 S1 C20 C15 -111.3(14) . . . . ?
O2 S1 N1 Pt1 -75.5(11) . . . . ?
O2 S1 N1 C14 113.9(15) . . . . ?
P1 C2 C7 C6 178.0(16) . . . . ?
O1 C14 N1 Pt1 9(3) . . . . ?
O1 C14 N1 S1 -179.7(16) . . . . ?
O1 C14 C15 C20 -177.4(19) . . . . ?
O1 C14 C15 C16 -2(4) . . . . ?
C20 S1 N1 Pt1 169.2(9) . . . . ?
C20 S1 N1 C14 -1.5(15) . . . . ?
C20 C19 C18 C17 -1(3) . . . . ?
C20 C15 C16 C17 -4(3) . . . . ?
C10 C9 C8 P1 176.4(15) . . . . ?
C10 C9 C8 C13 -5(3) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
O3 S1 C20 C19 -67(2) . . . . ?
O3 S1 C20 C15 119.1(15) . . . . ?
O3 S1 N1 Pt1 55.2(12) . . . . ?
O3 S1 N1 C14 -115.4(14) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C8 P1 C1 C1 175.8(17) . . . 3_655 ?
C8 P1 C2 C3 -138.6(17) . . . . ?
C8 P1 C2 C7 43.1(19) . . . . ?
C8 C13 C12 C11 1(3) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C4 C3 C2 P1 -176.6(16) . . . . ?
C4 C3 C2 C7 2(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C14 C15 C16 C17 -179(2) . . . . ?
C11 C10 C9 C8 6(3) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C19 C20 C15 C14 -179.6(18) . . . . ?
C19 C20 C15 C16 5(3) . . . . ?
C19 C18 C17 C16 2(3) . . . . ?
N1 S1 C20 C19 177.8(18) . . . . ?
N1 S1 C20 C15 3.6(15) . . . . ?
N1 C14 C15 C20 4(3) . . . . ?
N1 C14 C15 C16 179(2) . . . . ?
C1 P1 C8 C13 -9(2) . . . . ?
C1 P1 C8 C9 170.0(16) . . . . ?
C1 P1 C2 C3 108.0(17) . . . . ?
C1 P1 C2 C7 -70.3(19) . . . . ?
C15 C20 C19 C18 -3(3) . . . . ?
C15 C14 N1 Pt1 -172.7(12) . . . . ?
C15 C14 N1 S1 -1(2) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C2 P1 C8 C13 -120.1(18) . . . . ?
C2 P1 C8 C9 58.4(18) . . . . ?
C2 P1 C1 C1 -74(2) . . . 3_655 ?
C2 C3 C4 C5 -3(3) . . . . ?
C12 C13 C8 P1 179.5(15) . . . . ?
C12 C13 C8 C9 1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 652 107 2(2CH3NCHO)
2 0.500 0.500 0.500 652 107 2(2CH3NCHO)


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_Compound_IV
_database_code_depnum_ccdc_archive 'CCDC 1847778'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 P4 Pt, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C64 H52 N2 O6 P4 Pt S2'
_chemical_formula_weight         1328.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H54 N2 O6 P4 Pt S2'
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'
Pt Pt -1.7033 8.3905 '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'

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

_cell_length_a                   11.1118(4)
_cell_length_b                   11.1453(4)
_cell_length_c                   13.1213(5)
_cell_angle_alpha                75.742(3)
_cell_angle_beta                 66.147(4)
_cell_angle_gamma                85.857(3)
_cell_volume                     1439.74(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9090
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -12 -15 0.1231
-4 12 11 0.1396
15 0 14 0.2107
-15 2 -11 0.2815
0 8 -12 0.1313
-3 -9 9 0.1032
1 1 -15 0.0895
-2 -1 15 0.0691
0 -15 -3 0.0994
-3 15 0 0.1616
-3 2 15 0.0639
0 -2 -17 0.0937
-15 -3 -13 0.2838

_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.171
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2751 -12.1763 -14.5609 0.2285 0.9048 0.4793
-4.4471 12.1352 10.5208 -0.2371 -0.9746 -0.1915
14.6086 0.1482 13.6519 0.0541 0.2527 -0.9914
-14.6544 1.8811 -11.2251 -0.0922 -0.4035 0.9116
0.1038 8.3191 -11.7865 0.9010 -0.2227 0.3778
-3.2262 -9.3761 8.7643 -0.9483 0.2242 -0.1616
1.2518 1.1876 -15.1182 0.8330 0.2490 0.4508
-2.3111 -1.2093 15.3294 -0.8950 -0.2881 -0.4184
0.1415 -15.3624 -3.0578 -0.4565 0.8630 0.1078
-3.2672 15.3339 -0.2165 0.4620 -0.9109 0.1159
-3.3805 1.8542 14.7844 -0.7986 -0.4755 -0.3633
0.2417 -1.8919 -17.0817 0.7563 0.4102 0.5554
-14.5986 -3.2335 -12.8957 -0.2124 -0.1043 0.9686

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  86.00   1.00    2.75    --   17.44  37.00 -60.00   94
  2  ω      1.00  47.00   1.00    2.75    --   17.44  57.00  30.00   46
  3  ω     35.00  93.00   1.00    2.75    --   17.44 178.00 150.00   58
  4  ω    -51.00  43.00   1.00    2.75    --   17.44 -37.00 120.00   94
  5  ω     16.00  42.00   1.00    2.75    --   17.44 -77.00 150.00   26
  6  ω    -15.00  22.00   1.00    2.75    --  -19.47 -99.00  60.00   37
  7  ω    -21.00   5.00   1.00    2.75    --   17.44 -99.00  30.00   26
  8  ω    -17.00   8.00   1.00    2.75    --  -19.47 -99.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0481482000
_diffrn_orient_matrix_UB_12      0.0397116000
_diffrn_orient_matrix_UB_13      -0.0479913000
_diffrn_orient_matrix_UB_21      0.0344034000
_diffrn_orient_matrix_UB_22      -0.0523276000
_diffrn_orient_matrix_UB_23      -0.0177342000
_diffrn_orient_matrix_UB_31      -0.0370691000
_diffrn_orient_matrix_UB_32      -0.0008036000
_diffrn_orient_matrix_UB_33      -0.0329478000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             5463
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.100
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.2974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O1, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_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 0.500000 0.500000 0.500000 0.03036(8) Uani 1 2 d S T P . .
P1 P 0.31466(9) 0.37336(9) 0.56896(8) 0.0312(2) Uani 1 1 d . . . . .
P2 P 0.50679(9) 0.33670(9) 0.64572(8) 0.0316(2) Uani 1 1 d . . . . .
C1 C 0.3928(4) 0.2393(3) 0.6282(3) 0.0351(8) Uani 1 1 d . . . . .
H1A H 0.437448 0.188478 0.574230 0.042 Uiso 1 1 calc R . . . .
H1B H 0.332559 0.188848 0.700338 0.042 Uiso 1 1 calc R . . . .
C2 C 0.2442(4) 0.3362(4) 0.4780(3) 0.0357(9) Uani 1 1 d . . . . .
C3 C 0.2615(4) 0.2245(4) 0.4474(4) 0.0497(11) Uani 1 1 d . . . . .
H3 H 0.308698 0.162827 0.475768 0.060 Uiso 1 1 calc R . . . .
C4 C 0.2074(5) 0.2049(5) 0.3736(4) 0.0632(14) Uani 1 1 d . . . . .
H4 H 0.218967 0.129833 0.352254 0.076 Uiso 1 1 calc R . . . .
C5 C 0.1376(5) 0.2952(6) 0.3323(4) 0.0650(15) Uani 1 1 d . . . . .
H5 H 0.101120 0.280769 0.283749 0.078 Uiso 1 1 calc R . . . .
C6 C 0.1210(5) 0.4067(6) 0.3618(4) 0.0660(15) Uani 1 1 d . . . . .
H6 H 0.074500 0.468346 0.332521 0.079 Uiso 1 1 calc R . . . .
C7 C 0.1738(5) 0.4273(4) 0.4357(4) 0.0506(11) Uani 1 1 d . . . . .
H7 H 0.161776 0.502522 0.456820 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1819(4) 0.4121(4) 0.6894(3) 0.0333(8) Uani 1 1 d . . . . .
C9 C 0.0843(4) 0.3228(4) 0.7634(4) 0.0489(11) Uani 1 1 d . . . . .
H9 H 0.084963 0.246391 0.746471 0.059 Uiso 1 1 calc R . . . .
C10 C -0.0131(5) 0.3464(5) 0.8613(4) 0.0584(13) Uani 1 1 d . . . . .
H10 H -0.077308 0.286043 0.911113 0.070 Uiso 1 1 calc R . . . .
C11 C -0.0144(5) 0.4602(5) 0.8847(4) 0.0554(12) Uani 1 1 d . . . . .
H11 H -0.079991 0.476605 0.950824 0.067 Uiso 1 1 calc R . . . .
C12 C 0.0790(5) 0.5490(5) 0.8124(4) 0.0532(12) Uani 1 1 d . . . . .
H12 H 0.075824 0.626182 0.828516 0.064 Uiso 1 1 calc R . . . .
C13 C 0.1787(4) 0.5254(4) 0.7150(4) 0.0439(10) Uani 1 1 d . . . . .
H13 H 0.243543 0.585777 0.666734 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4314(4) 0.3686(4) 0.7861(3) 0.0365(9) Uani 1 1 d . . . . .
C15 C 0.3510(5) 0.2810(5) 0.8800(4) 0.0567(12) Uani 1 1 d . . . . .
H15 H 0.331146 0.205770 0.870763 0.068 Uiso 1 1 calc R . . . .
C16 C 0.3002(5) 0.3055(6) 0.9877(4) 0.0699(15) Uani 1 1 d . . . . .
H16 H 0.244857 0.247226 1.050702 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3309(5) 0.4147(6) 1.0017(4) 0.0679(15) Uani 1 1 d . . . . .
H17 H 0.298391 0.429696 1.074649 0.082 Uiso 1 1 calc R . . . .
C18 C 0.4089(6) 0.5022(6) 0.9099(5) 0.0730(16) Uani 1 1 d . . . . .
H18 H 0.429045 0.576705 0.920243 0.088 Uiso 1 1 calc R . . . .
C19 C 0.4583(5) 0.4803(5) 0.8009(4) 0.0551(12) Uani 1 1 d . . . . .
H19 H 0.509568 0.540947 0.737880 0.066 Uiso 1 1 calc R . . . .
C20 C 0.6540(4) 0.2543(4) 0.6395(3) 0.0352(8) Uani 1 1 d . . . . .
C21 C 0.7214(4) 0.2012(4) 0.5484(4) 0.0508(11) Uani 1 1 d . . . . .
H21 H 0.688181 0.205126 0.493009 0.061 Uiso 1 1 calc R . . . .
C22 C 0.8370(5) 0.1427(5) 0.5387(4) 0.0615(13) Uani 1 1 d . . . . .
H22 H 0.881188 0.106658 0.477168 0.074 Uiso 1 1 calc R . . . .
C23 C 0.8880(5) 0.1367(5) 0.6188(4) 0.0641(14) Uani 1 1 d . . . . .
H23 H 0.966347 0.096666 0.612000 0.077 Uiso 1 1 calc R . . . .
C24 C 0.8236(5) 0.1896(6) 0.7081(4) 0.0660(15) Uani 1 1 d . . . . .
H24 H 0.858757 0.186121 0.762130 0.079 Uiso 1 1 calc R . . . .
C25 C 0.7067(5) 0.2486(5) 0.7204(4) 0.0535(12) Uani 1 1 d . . . . .
H25 H 0.663382 0.284235 0.782367 0.064 Uiso 1 1 calc R . . . .
S1 S 0.87611(13) 0.08074(12) 0.20835(11) 0.0555(3) Uani 1 1 d . . . . .
O1 O 0.5808(4) 0.2308(4) 0.3549(3) 0.0838(12) Uani 1 1 d . U . . .
O2 O 0.9941(4) 0.1528(4) 0.1326(4) 0.0904(13) Uani 1 1 d . . . . .
O3 O 0.8994(5) -0.0430(4) 0.2566(4) 0.0986(15) Uani 1 1 d . . . . .
N1 N 0.7824(4) 0.1467(5) 0.3035(3) 0.0662(12) Uani 1 1 d . . . . .
C26 C 0.6613(5) 0.1636(6) 0.3019(5) 0.0746(18) Uani 1 1 d . U . . .
C27 C 0.6576(5) 0.1329(5) 0.1966(4) 0.0560(12) Uani 1 1 d . . . . .
C28 C 0.5544(6) 0.1473(6) 0.1613(6) 0.0845(18) Uani 1 1 d . . . . .
H28 H 0.476833 0.183660 0.200523 0.101 Uiso 1 1 calc R . . . .
C29 C 0.5707(8) 0.1059(6) 0.0661(6) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.502976 0.114358 0.040675 0.110 Uiso 1 1 calc R . . . .
C30 C 0.6846(8) 0.0526(6) 0.0083(5) 0.0812(19) Uani 1 1 d . . . . .
H30 H 0.692442 0.025460 -0.055591 0.097 Uiso 1 1 calc R . . . .
C31 C 0.7897(6) 0.0378(5) 0.0428(4) 0.0642(14) Uani 1 1 d . . . . .
H31 H 0.867759 0.002440 0.003160 0.077 Uiso 1 1 calc R . . . .
C32 C 0.7705(5) 0.0787(4) 0.1389(4) 0.0453(10) 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 P1 2.3100(9) . ?
Pt1 P1 2.3100(9) 2_666 ?
Pt1 P2 2.3145(9) . ?
Pt1 P2 2.3145(9) 2_666 ?
P1 C1 1.837(4) . ?
P1 C2 1.804(4) . ?
P1 C8 1.794(4) . ?
P2 C1 1.842(4) . ?
P2 C14 1.803(4) . ?
P2 C20 1.800(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.378(6) . ?
C2 C7 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(6) . ?
C8 C13 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(6) . ?
C14 C19 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(6) . ?
C20 C25 1.392(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9300 . ?
S1 O2 1.434(4) . ?
S1 O3 1.421(4) . ?
S1 N1 1.573(4) . ?
S1 C32 1.757(4) . ?
O1 C26 1.225(6) . ?
N1 C26 1.352(6) . ?
C26 C27 1.520(6) . ?
C27 C28 1.387(7) . ?
C27 C32 1.364(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 180.0 . 2_666 ?
P1 Pt1 P2 109.35(3) 2_666 . ?
P1 Pt1 P2 109.35(3) . 2_666 ?
P1 Pt1 P2 70.65(3) . . ?
P1 Pt1 P2 70.65(3) 2_666 2_666 ?
P2 Pt1 P2 180.0 . 2_666 ?
C1 P1 Pt1 93.04(12) . . ?
C2 P1 Pt1 123.30(13) . . ?
C2 P1 C1 111.87(18) . . ?
C8 P1 Pt1 113.25(12) . . ?
C8 P1 C1 106.18(18) . . ?
C8 P1 C2 107.39(17) . . ?
C1 P2 Pt1 92.76(12) . . ?
C14 P2 Pt1 113.65(13) . . ?
C14 P2 C1 109.22(18) . . ?
C20 P2 Pt1 123.29(13) . . ?
C20 P2 C1 110.08(18) . . ?
C20 P2 C14 106.59(17) . . ?
P1 C1 P2 93.23(17) . . ?
P1 C1 H1A 113.1 . . ?
P1 C1 H1B 113.1 . . ?
P2 C1 H1A 113.1 . . ?
P2 C1 H1B 113.1 . . ?
H1A C1 H1B 110.5 . . ?
C3 C2 P1 122.9(3) . . ?
C3 C2 C7 120.1(4) . . ?
C7 C2 P1 117.0(3) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.1(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 P1 119.3(3) . . ?
C13 C8 P1 121.6(3) . . ?
C13 C8 C9 119.0(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.9(4) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P2 121.1(3) . . ?
C19 C14 P2 119.4(3) . . ?
C19 C14 C15 119.4(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.0(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 119.2(3) . . ?
C21 C20 C25 118.6(4) . . ?
C25 C20 P2 122.0(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
O2 S1 N1 112.4(3) . . ?
O2 S1 C32 111.1(2) . . ?
O3 S1 O2 113.7(3) . . ?
O3 S1 N1 111.5(3) . . ?
O3 S1 C32 109.2(2) . . ?
N1 S1 C32 97.8(2) . . ?
C26 N1 S1 112.5(3) . . ?
O1 C26 N1 123.1(4) . . ?
O1 C26 C27 121.9(4) . . ?
N1 C26 C27 111.1(4) . . ?
C28 C27 C26 127.9(5) . . ?
C32 C27 C26 111.4(4) . . ?
C32 C27 C28 120.7(5) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.6(6) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(5) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 122.0 . . ?
C32 C31 C30 115.9(6) . . ?
C32 C31 H31 122.0 . . ?
C27 C32 S1 106.5(3) . . ?
C27 C32 C31 122.7(5) . . ?
C31 C32 S1 130.7(4) . . ?

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 P1 C1 P2 26.34(14) . . . . ?
Pt1 P1 C2 C3 102.5(4) . . . . ?
Pt1 P1 C2 C7 -75.5(4) . . . . ?
Pt1 P1 C8 C9 -158.0(3) . . . . ?
Pt1 P1 C8 C13 17.6(3) . . . . ?
Pt1 P2 C1 P1 -26.28(14) . . . . ?
Pt1 P2 C14 C15 137.4(3) . . . . ?
Pt1 P2 C14 C19 -45.1(4) . . . . ?
Pt1 P2 C20 C21 -55.7(4) . . . . ?
Pt1 P2 C20 C25 120.4(3) . . . . ?
P1 C2 C3 C4 -177.8(4) . . . . ?
P1 C2 C7 C6 177.6(4) . . . . ?
P1 C8 C9 C10 174.9(4) . . . . ?
P1 C8 C13 C12 -176.1(3) . . . . ?
P2 C14 C15 C16 176.5(4) . . . . ?
P2 C14 C19 C18 -175.1(4) . . . . ?
P2 C20 C21 C22 177.1(4) . . . . ?
P2 C20 C25 C24 -176.6(4) . . . . ?
C1 P1 C2 C3 -6.9(4) . . . . ?
C1 P1 C2 C7 175.1(3) . . . . ?
C1 P1 C8 C9 -57.4(3) . . . . ?
C1 P1 C8 C13 118.2(3) . . . . ?
C1 P2 C14 C15 35.4(4) . . . . ?
C1 P2 C14 C19 -147.1(3) . . . . ?
C1 P2 C20 C21 51.8(4) . . . . ?
C1 P2 C20 C25 -132.1(4) . . . . ?
C2 P1 C1 P2 154.21(16) . . . . ?
C2 P1 C8 C9 62.4(4) . . . . ?
C2 P1 C8 C13 -122.0(3) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C5 C6 C7 C2 0.8(8) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
C8 P1 C1 P2 -88.94(19) . . . . ?
C8 P1 C2 C3 -123.0(4) . . . . ?
C8 P1 C2 C7 59.0(4) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C8 1.5(7) . . . . ?
C13 C8 C9 C10 -0.8(6) . . . . ?
C14 P2 C1 P1 89.95(19) . . . . ?
C14 P2 C20 C21 170.1(3) . . . . ?
C14 P2 C20 C25 -13.7(4) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C14 C19 C18 2.4(7) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C17 C18 C19 C14 -1.8(8) . . . . ?
C19 C14 C15 C16 -1.0(7) . . . . ?
C20 P2 C1 P1 -153.34(16) . . . . ?
C20 P2 C14 C15 -83.5(4) . . . . ?
C20 P2 C14 C19 94.0(4) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C20 C25 C24 -0.5(7) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C20 -0.2(8) . . . . ?
C25 C20 C21 C22 0.8(7) . . . . ?
S1 N1 C26 O1 -167.4(6) . . . . ?
S1 N1 C26 C27 -9.2(7) . . . . ?
O1 C26 C27 C28 -16.5(10) . . . . ?
O1 C26 C27 C32 167.5(6) . . . . ?
O2 S1 N1 C26 122.5(5) . . . . ?
O2 S1 C32 C27 -118.0(4) . . . . ?
O2 S1 C32 C31 59.6(5) . . . . ?
O3 S1 N1 C26 -108.5(5) . . . . ?
O3 S1 C32 C27 115.8(4) . . . . ?
O3 S1 C32 C31 -66.6(5) . . . . ?
N1 S1 C32 C27 -0.3(4) . . . . ?
N1 S1 C32 C31 177.3(5) . . . . ?
N1 C26 C27 C28 -175.0(6) . . . . ?
N1 C26 C27 C32 9.0(7) . . . . ?
C26 C27 C28 C29 -176.1(6) . . . . ?
C26 C27 C32 S1 -4.7(5) . . . . ?
C26 C27 C32 C31 177.5(5) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C28 C27 C32 S1 178.9(5) . . . . ?
C28 C27 C32 C31 1.2(8) . . . . ?
C28 C29 C30 C31 -0.1(10) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C30 C31 C32 S1 -178.5(4) . . . . ?
C30 C31 C32 C27 -1.3(7) . . . . ?
C32 S1 N1 C26 5.8(5) . . . . ?
C32 C27 C28 C29 -0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_Compound_II
_database_code_depnum_ccdc_archive 'CCDC 1847776'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on C-C Bonds ...............  0.02921 Ang.
RESPONSE: The anisotropic displacement parameters of the atoms are very 
high due to poor crystal quality. This may be a consequence to an increase 
in the uncertainty of the average C-C bond lengths.
;
# end Validation Reply Form 

_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 N2 O6 P2 Pt S2, C2 H6 O S'
_chemical_formula_sum            'C41 H36 N2 O7 P2 Pt S3'
_chemical_formula_weight         1021.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H30 N2 O6 P2 Pt S2 '
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'
Pt Pt -1.7033 8.3905 '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'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   37.9658(17)
_cell_length_b                   37.9658(17)
_cell_length_c                   12.1250(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17477(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.7190
_cell_measurement_theta_min      3.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             8128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 -17 0.0844
1 53 -1 0.0366
0 -53 0 0.0264
-27 -46 0 0.0315
51 17 1 0.0232
-4 1 17 0.0844
-51 -17 1 0.0386
-47 26 0 0.0362
-3 11 -17 0.0823
47 -26 0 0.0346
27 46 1 0.0297

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.8642 -1.0261 -17.0417 -0.0233 -0.1278 0.9910
1.1091 53.1302 -0.9979 0.6723 0.7169 0.1507
-0.1150 -53.1336 -0.0050 -0.6833 -0.7140 -0.0902
-27.1693 -46.0443 0.0114 -0.2264 -0.9606 -0.1515
51.1766 16.9083 0.9741 -0.4760 0.8827 0.1094
-3.8642 1.0261 17.0417 0.0233 0.1278 -0.9910
-51.1596 -16.9068 1.0305 0.4708 -0.8633 -0.2249
-47.0645 26.1903 0.0299 0.9734 -0.2432 -0.0831
-3.1278 11.0227 -17.0365 0.2265 -0.0546 0.9925
47.0645 -26.1903 -0.0299 -0.9734 0.2432 0.0831
27.1778 46.0451 0.9909 0.2238 0.9703 0.0937

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.2482
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14104
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  52.00   1.00  149.54    --   19.91 -77.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135123000
_diffrn_orient_matrix_UB_12      0.0128891000
_diffrn_orient_matrix_UB_13      -0.0024738000
_diffrn_orient_matrix_UB_21      0.0126350000
_diffrn_orient_matrix_UB_22      0.0134091000
_diffrn_orient_matrix_UB_23      0.0095584000
_diffrn_orient_matrix_UB_31      0.0026735000
_diffrn_orient_matrix_UB_32      0.0016981000
_diffrn_orient_matrix_UB_33      -0.0576504000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3088
_reflns_number_total             7687
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.778
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7687
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2193
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C16-C17
 1.39 with sigma of 0.01
 C14-C19
 1.39 with sigma of 0.01
 C15-C14
 1.39 with sigma of 0.01
 C9-C10
 1.39 with sigma of 0.02
 C23-C24
 1.39 with sigma of 0.02
 C23-C22
 1.39 with sigma of 0.02
 C7-C2
 1.39 with sigma of 0.02
 C4-C5
 1.39 with sigma of 0.02
 C5-C6
 1.39 with sigma of 0.02
 C11-C12
 1.39 with sigma of 0.02
 C10-C11
 1.39 with sigma of 0.02
 C34-C39
 1.39 with sigma of 0.02
 C36-C37
 1.39 with sigma of 0.02
 C35-C34
 1.39 with sigma of 0.02
 O4-C26 \\sim O1-C33
 with sigma of 0.02
 C8-C13 \\sim C13-C12 \\sim C12-C11 \\sim C11-C10 \\sim C9-C10 \\sim C9-C8
 with sigma of 0.02
 C2-C3 \\sim C4-C5 \\sim C6-C7
 with sigma of 0.02
 C20-C21 \\sim C22-C23 \\sim C24-C25
 with sigma of 0.02
 C34-C35 \\sim C36-C37 \\sim C38-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C9)
Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) =
Uanis(C39)
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(C2) = Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3)
Uanis(O1) = Uanis(O2) = Uanis(O3)
Uanis(C20) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21)
Uanis(N1) = Uanis(N2)
4. Rigid body (RIGU) restrains
 N1, S1, C39, O3, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 S1, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 S1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 S1, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 S2, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 P2, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 P1, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 O1, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C35(H35), C36(H36), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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 0.43082(2) 0.40747(2) 0.62771(6) 0.0408(2) Uani 1 1 d . . . . .
S1 S 0.36888(18) 0.4265(2) 0.7974(6) 0.100(2) Uani 1 1 d . U . . .
S2 S 0.43019(15) 0.33146(13) 0.7476(4) 0.0587(14) Uani 1 1 d . U . . .
P1 P 0.42754(13) 0.44529(13) 0.4857(4) 0.0512(14) Uani 1 1 d . U . . .
P2 P 0.48534(12) 0.41513(12) 0.5629(4) 0.0456(13) Uani 1 1 d . U . . .
O1 O 0.3512(4) 0.3755(5) 0.5528(13) 0.116(3) Uani 1 1 d D U . . .
O2 O 0.3859(4) 0.4139(5) 0.8897(14) 0.116(3) Uani 1 1 d . U . . .
O3 O 0.3734(4) 0.4655(5) 0.7842(13) 0.116(3) Uani 1 1 d . U . . .
O4 O 0.4691(3) 0.4102(3) 0.8797(11) 0.071(4) Uani 1 1 d D . . . .
O5 O 0.4498(4) 0.3135(4) 0.6668(10) 0.096(5) Uani 1 1 d . . . . .
O6 O 0.3924(3) 0.3281(3) 0.7367(12) 0.081(4) Uani 1 1 d . U . . .
N1 N 0.3785(4) 0.4082(3) 0.6806(11) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.4417(3) 0.3721(4) 0.7556(11) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.4748(5) 0.4558(4) 0.4910(13) 0.054(5) Uani 1 1 d . . . . .
H1A H 0.485638 0.457392 0.418686 0.064 Uiso 1 1 calc R . . . .
H1B H 0.480006 0.476729 0.534064 0.064 Uiso 1 1 calc R . . . .
C2 C 0.4188(6) 0.4259(5) 0.3532(15) 0.077(3) Uani 1 1 d D . . . .
C3 C 0.4296(5) 0.4424(5) 0.2589(14) 0.077(3) Uani 1 1 d D . . . .
H3 H 0.442872 0.462975 0.263281 0.093 Uiso 1 1 calc R . . . .
C4 C 0.4207(5) 0.4286(5) 0.1564(16) 0.077(3) Uani 1 1 d D . . . .
H4 H 0.426295 0.441233 0.093131 0.093 Uiso 1 1 calc R . . . .
C5 C 0.4040(5) 0.3967(4) 0.1461(15) 0.077(3) Uani 1 1 d D . . . .
H5 H 0.398721 0.387101 0.077435 0.093 Uiso 1 1 calc R . . . .
C6 C 0.3954(5) 0.3795(5) 0.2427(13) 0.077(3) Uani 1 1 d D . . . .
H6 H 0.384701 0.357501 0.238788 0.093 Uiso 1 1 calc R . . . .
C7 C 0.4022(5) 0.3939(5) 0.3442(14) 0.077(3) Uani 1 1 d D . . . .
H7 H 0.395418 0.381850 0.407612 0.093 Uiso 1 1 calc R . . . .
C8 C 0.4016(7) 0.4840(6) 0.4967(19) 0.118(4) Uani 1 1 d D U . . .
C9 C 0.3748(6) 0.4920(6) 0.424(2) 0.118(4) Uani 1 1 d D . . . .
H9 H 0.368628 0.475696 0.369942 0.141 Uiso 1 1 calc R . . . .
C10 C 0.3567(7) 0.5239(6) 0.429(2) 0.118(4) Uani 1 1 d D . . . .
H10 H 0.339326 0.529246 0.377607 0.141 Uiso 1 1 calc R . . . .
C11 C 0.3648(6) 0.5474(6) 0.5118(18) 0.118(4) Uani 1 1 d D . . . .
H11 H 0.352723 0.568656 0.517912 0.141 Uiso 1 1 calc R . . . .
C12 C 0.3909(6) 0.5390(6) 0.585(2) 0.118(4) Uani 1 1 d D . . . .
H12 H 0.395959 0.554534 0.641935 0.141 Uiso 1 1 calc R . . . .
C13 C 0.4100(7) 0.5083(6) 0.576(2) 0.118(4) Uani 1 1 d D . . . .
H13 H 0.428589 0.504061 0.624118 0.141 Uiso 1 1 calc R . . . .
C14 C 0.5211(6) 0.4214(5) 0.6538(18) 0.093(3) Uani 1 1 d D U . . .
C15 C 0.5415(5) 0.3934(5) 0.6891(19) 0.093(3) Uani 1 1 d D . . . .
H15 H 0.536287 0.371130 0.661383 0.111 Uiso 1 1 calc R . . . .
C16 C 0.5685(6) 0.3962(5) 0.7612(18) 0.093(3) Uani 1 1 d D . . . .
H16 H 0.581596 0.376567 0.781219 0.111 Uiso 1 1 calc R . . . .
C17 C 0.5762(6) 0.4289(5) 0.8044(19) 0.093(3) Uani 1 1 d D . . . .
H17 H 0.595003 0.431365 0.852885 0.111 Uiso 1 1 calc R . . . .
C18 C 0.5566(6) 0.4576(6) 0.7769(19) 0.093(3) Uani 1 1 d . . . . .
H18 H 0.561056 0.479485 0.808435 0.111 Uiso 1 1 calc R . . . .
C19 C 0.5299(6) 0.4533(5) 0.7006(18) 0.093(3) Uani 1 1 d D . . . .
H19 H 0.517081 0.473087 0.679712 0.111 Uiso 1 1 calc R . . . .
C20 C 0.5020(6) 0.3842(5) 0.4647(18) 0.084(3) Uani 1 1 d D . . . .
C21 C 0.4899(6) 0.3504(5) 0.4588(18) 0.084(3) Uani 1 1 d D . . . .
H21 H 0.472091 0.342865 0.505657 0.101 Uiso 1 1 calc R . . . .
C22 C 0.5044(5) 0.3275(6) 0.3828(17) 0.084(3) Uani 1 1 d D . . . .
H22 H 0.495236 0.304803 0.378285 0.101 Uiso 1 1 calc R . . . .
C23 C 0.5312(5) 0.3364(5) 0.3143(17) 0.084(3) Uani 1 1 d D . . . .
H23 H 0.540499 0.320275 0.264307 0.101 Uiso 1 1 calc R . . . .
C24 C 0.5439(5) 0.3697(5) 0.3217(17) 0.084(3) Uani 1 1 d D . . . .
H24 H 0.562645 0.376363 0.276718 0.101 Uiso 1 1 calc R . . . .
C25 C 0.5301(5) 0.3938(6) 0.3931(16) 0.084(3) Uani 1 1 d D . . . .
H25 H 0.539028 0.416587 0.394956 0.101 Uiso 1 1 calc R . . . .
C26 C 0.4572(4) 0.3820(5) 0.8550(14) 0.044(5) Uani 1 1 d D . . . .
C27 C 0.4601(4) 0.3493(5) 0.9262(16) 0.054(5) Uani 1 1 d . . . . .
C28 C 0.4736(5) 0.3476(6) 1.0299(17) 0.075(7) Uani 1 1 d . . . . .
H28 H 0.482939 0.367515 1.063545 0.090 Uiso 1 1 calc R . . . .
C29 C 0.4730(6) 0.3152(7) 1.0848(19) 0.085(7) Uani 1 1 d . . . . .
H29 H 0.483546 0.312761 1.153595 0.102 Uiso 1 1 calc R . . . .
C30 C 0.4565(6) 0.2868(7) 1.0351(17) 0.088(8) Uani 1 1 d . . . . .
H30 H 0.453259 0.266172 1.075307 0.106 Uiso 1 1 calc R . . . .
C31 C 0.4451(5) 0.2882(5) 0.9324(18) 0.069(6) Uani 1 1 d . . . . .
H31 H 0.437286 0.268099 0.896266 0.083 Uiso 1 1 calc R . . . .
C32 C 0.4453(4) 0.3199(5) 0.8812(15) 0.052(5) Uani 1 1 d . . . . .
C33 C 0.3468(5) 0.3971(5) 0.6181(18) 0.074(2) Uani 1 1 d D U . . .
C34 C 0.3170(4) 0.3995(5) 0.6980(16) 0.074(2) Uani 1 1 d D . . . .
C35 C 0.2831(4) 0.3884(5) 0.6811(17) 0.074(2) Uani 1 1 d D . . . .
H35 H 0.277503 0.376962 0.615674 0.089 Uiso 1 1 calc R . . . .
C36 C 0.2570(5) 0.3938(5) 0.7588(15) 0.074(2) Uani 1 1 d D . . . .
H36 H 0.234366 0.385067 0.748913 0.089 Uiso 1 1 calc R . . . .
C37 C 0.2660(5) 0.4127(5) 0.8508(15) 0.074(2) Uani 1 1 d D . . . .
H37 H 0.248188 0.418471 0.900309 0.089 Uiso 1 1 calc R . . . .
C38 C 0.3004(5) 0.4238(5) 0.8752(17) 0.074(2) Uani 1 1 d D . . . .
H38 H 0.306095 0.436141 0.939025 0.089 Uiso 1 1 calc R . . . .
C39 C 0.3250(5) 0.4148(5) 0.7974(15) 0.074(2) Uani 1 1 d D U . . .
S3 S 0.4814(3) 0.5234(3) 0.8458(9) 0.179(4) Uani 1 1 d . . . . .
O7 O 0.4797(5) 0.5243(5) 0.7265(13) 0.134(7) Uani 1 1 d . . . . .
C40 C 0.4516(7) 0.4928(7) 0.900(2) 0.146(12) Uani 1 1 d . . . . .
H40A H 0.456020 0.489760 0.976927 0.219 Uiso 1 1 calc GR . . . .
H40B H 0.454509 0.470690 0.862347 0.219 Uiso 1 1 calc GR . . . .
H40C H 0.428038 0.501226 0.888887 0.219 Uiso 1 1 calc GR . . . .
C41 C 0.4673(7) 0.5657(7) 0.900(2) 0.168(14) Uani 1 1 d . . . . .
H41A H 0.481790 0.584011 0.870018 0.252 Uiso 1 1 calc GR . . . .
H41B H 0.469357 0.565584 0.978974 0.252 Uiso 1 1 calc GR . . . .
H41C H 0.443157 0.569781 0.879910 0.252 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.246(5) . ?
Pt1 P2 2.233(5) . ?
Pt1 N1 2.086(13) . ?
Pt1 N2 2.092(13) . ?
S1 O2 1.378(16) . ?
S1 O3 1.500(18) . ?
S1 N1 1.620(14) . ?
S1 C39 1.723(19) . ?
S2 O5 1.407(14) . ?
S2 O6 1.446(12) . ?
S2 N2 1.608(14) . ?
S2 C32 1.773(17) . ?
P1 C1 1.841(17) . ?
P1 C2 1.797(18) . ?
P1 C8 1.77(2) . ?
P2 C1 1.818(16) . ?
P2 C14 1.77(2) . ?
P2 C20 1.79(2) . ?
O1 C33 1.151(17) . ?
O4 C26 1.200(16) . ?
N1 C33 1.48(2) . ?
N2 C26 1.392(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.366(16) . ?
C2 C7 1.376(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(14) . ?
C8 C13 1.371(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(10) . ?
C14 C19 1.378(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.36(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(16) . ?
C20 C25 1.42(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.357(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.52(2) . ?
C27 C28 1.36(2) . ?
C27 C32 1.36(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.40(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.39(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.32(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.35(2) . ?
C33 C34 1.49(2) . ?
C34 C35 1.367(12) . ?
C34 C39 1.374(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.41(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(15) . ?
S3 O7 1.449(16) . ?
S3 C40 1.75(2) . ?
S3 C41 1.82(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
P2 Pt1 P1 72.44(18) . . ?
N1 Pt1 P1 100.0(4) . . ?
N1 Pt1 P2 171.2(4) . . ?
N1 Pt1 N2 88.2(5) . . ?
N2 Pt1 P1 171.7(4) . . ?
N2 Pt1 P2 99.3(4) . . ?
O2 S1 O3 112.1(12) . . ?
O2 S1 N1 117.0(9) . . ?
O2 S1 C39 111.3(11) . . ?
O3 S1 N1 107.7(9) . . ?
O3 S1 C39 111.4(10) . . ?
N1 S1 C39 96.2(9) . . ?
O5 S2 O6 114.6(9) . . ?
O5 S2 N2 111.3(8) . . ?
O5 S2 C32 110.2(9) . . ?
O6 S2 N2 111.2(8) . . ?
O6 S2 C32 112.5(8) . . ?
N2 S2 C32 95.4(8) . . ?
C1 P1 Pt1 93.3(5) . . ?
C2 P1 Pt1 115.7(6) . . ?
C2 P1 C1 107.5(9) . . ?
C8 P1 Pt1 120.2(9) . . ?
C8 P1 C1 111.1(10) . . ?
C8 P1 C2 107.7(10) . . ?
C1 P2 Pt1 94.4(6) . . ?
C14 P2 Pt1 120.7(8) . . ?
C14 P2 C1 110.7(8) . . ?
C14 P2 C20 103.4(10) . . ?
C20 P2 Pt1 118.4(7) . . ?
C20 P2 C1 108.5(9) . . ?
S1 N1 Pt1 119.4(8) . . ?
C33 N1 Pt1 127.7(11) . . ?
C33 N1 S1 112.7(12) . . ?
S2 N2 Pt1 121.2(8) . . ?
C26 N2 Pt1 123.6(11) . . ?
C26 N2 S2 115.2(11) . . ?
P1 C1 H1A 113.2 . . ?
P1 C1 H1B 113.2 . . ?
P2 C1 P1 92.6(8) . . ?
P2 C1 H1A 113.2 . . ?
P2 C1 H1B 113.2 . . ?
H1A C1 H1B 110.5 . . ?
C3 C2 P1 120.3(14) . . ?
C3 C2 C7 118.5(18) . . ?
C7 C2 P1 121.1(13) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(19) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(18) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(19) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(19) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 122.9(17) . . ?
C13 C8 P1 118.8(18) . . ?
C13 C8 C9 118(2) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 122(2) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 119(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122(2) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 120(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P2 121.3(16) . . ?
C19 C14 P2 124.2(16) . . ?
C19 C14 C15 114(2) . . ?
C14 C15 H15 117.9 . . ?
C16 C15 C14 124(2) . . ?
C16 C15 H15 117.9 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 119(2) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 121(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118(2) . . ?
C19 C18 H18 121.0 . . ?
C14 C19 C18 124(2) . . ?
C14 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C21 C20 P2 122.3(18) . . ?
C21 C20 C25 117(2) . . ?
C25 C20 P2 120.1(14) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 120(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123(2) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117(2) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122(2) . . ?
C25 C24 H24 119.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120(2) . . ?
C24 C25 H25 119.9 . . ?
O4 C26 N2 128.0(17) . . ?
O4 C26 C27 124.1(17) . . ?
N2 C26 C27 107.6(15) . . ?
C28 C27 C26 126.4(19) . . ?
C28 C27 C32 119.1(19) . . ?
C32 C27 C26 114.4(16) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118(2) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118(2) . . ?
C32 C31 H31 121.0 . . ?
C27 C32 S2 107.2(14) . . ?
C31 C32 S2 129.5(16) . . ?
C31 C32 C27 123.1(18) . . ?
O1 C33 N1 115.9(18) . . ?
O1 C33 C34 127(2) . . ?
N1 C33 C34 105.5(16) . . ?
C35 C34 C33 126.7(19) . . ?
C35 C34 C39 118.1(19) . . ?
C39 C34 C33 115.2(16) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 122(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 121.5 . . ?
C37 C36 C35 117.1(19) . . ?
C37 C36 H36 121.5 . . ?
C36 C37 H37 118.0 . . ?
C36 C37 C38 124.0(19) . . ?
C38 C37 H37 118.0 . . ?
C37 C38 H38 122.7 . . ?
C39 C38 C37 114.5(19) . . ?
C39 C38 H38 122.7 . . ?
C34 C39 S1 109.0(13) . . ?
C38 C39 S1 126.5(16) . . ?
C38 C39 C34 123.9(19) . . ?
O7 S3 C40 111.0(13) . . ?
O7 S3 C41 109.2(14) . . ?
C40 S3 C41 105.1(14) . . ?
S3 C40 H40A 109.5 . . ?
S3 C40 H40B 109.5 . . ?
S3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S3 C41 H41A 109.5 . . ?
S3 C41 H41B 109.5 . . ?
S3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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 P1 C1 P2 21.8(6) . . . . ?
Pt1 P1 C2 C3 -154.0(17) . . . . ?
Pt1 P1 C2 C7 24(2) . . . . ?
Pt1 P1 C8 C9 -123(2) . . . . ?
Pt1 P1 C8 C13 61(3) . . . . ?
Pt1 P2 C1 P1 -22.0(6) . . . . ?
Pt1 P2 C14 C15 93(2) . . . . ?
Pt1 P2 C14 C19 -82(2) . . . . ?
Pt1 P2 C20 C21 -26(2) . . . . ?
Pt1 P2 C20 C25 157.7(16) . . . . ?
Pt1 N1 C33 O1 28(3) . . . . ?
Pt1 N1 C33 C34 174.2(12) . . . . ?
Pt1 N2 C26 O4 -7(3) . . . . ?
Pt1 N2 C26 C27 179.0(10) . . . . ?
S1 N1 C33 O1 -158.3(18) . . . . ?
S1 N1 C33 C34 -12.5(18) . . . . ?
S2 N2 C26 O4 177.1(16) . . . . ?
S2 N2 C26 C27 2.8(17) . . . . ?
P1 C2 C3 C4 -175.7(17) . . . . ?
P1 C2 C7 C6 179.5(17) . . . . ?
P1 C8 C9 C10 -175(2) . . . . ?
P1 C8 C13 C12 178(2) . . . . ?
P2 C14 C15 C16 -177.8(19) . . . . ?
P2 C14 C19 C18 175.9(18) . . . . ?
P2 C20 C21 C22 -178.6(16) . . . . ?
P2 C20 C25 C24 176.9(17) . . . . ?
O1 C33 C34 C35 -32(4) . . . . ?
O1 C33 C34 C39 149(3) . . . . ?
O2 S1 N1 Pt1 -56.9(13) . . . . ?
O2 S1 N1 C33 129.2(14) . . . . ?
O2 S1 C39 C34 -128.7(17) . . . . ?
O2 S1 C39 C38 60(2) . . . . ?
O3 S1 N1 Pt1 70.4(11) . . . . ?
O3 S1 N1 C33 -103.4(14) . . . . ?
O3 S1 C39 C34 105.3(17) . . . . ?
O3 S1 C39 C38 -66(2) . . . . ?
O4 C26 C27 C28 6(3) . . . . ?
O4 C26 C27 C32 -178.8(18) . . . . ?
O5 S2 N2 Pt1 68.8(11) . . . . ?
O5 S2 N2 C26 -115.0(13) . . . . ?
O5 S2 C32 C27 113.4(15) . . . . ?
O5 S2 C32 C31 -63(2) . . . . ?
O6 S2 N2 Pt1 -60.4(11) . . . . ?
O6 S2 N2 C26 115.9(13) . . . . ?
O6 S2 C32 C27 -117.3(14) . . . . ?
O6 S2 C32 C31 66(2) . . . . ?
N1 S1 C39 C34 -6.5(18) . . . . ?
N1 S1 C39 C38 -177.4(19) . . . . ?
N1 C33 C34 C35 -172.8(19) . . . . ?
N1 C33 C34 C39 8(2) . . . . ?
N2 S2 C32 C27 -1.7(15) . . . . ?
N2 S2 C32 C31 -178.0(19) . . . . ?
N2 C26 C27 C28 -179.6(18) . . . . ?
N2 C26 C27 C32 -4(2) . . . . ?
C1 P1 C2 C3 -51(2) . . . . ?
C1 P1 C2 C7 126.7(19) . . . . ?
C1 P1 C8 C9 130(2) . . . . ?
C1 P1 C8 C13 -46(3) . . . . ?
C1 P2 C14 C15 -157.9(19) . . . . ?
C1 P2 C14 C19 26(2) . . . . ?
C1 P2 C20 C21 -131(2) . . . . ?
C1 P2 C20 C25 52(2) . . . . ?
C2 P1 C1 P2 -96.5(9) . . . . ?
C2 P1 C8 C9 12(3) . . . . ?
C2 P1 C8 C13 -163(2) . . . . ?
C2 C3 C4 C5 -6(4) . . . . ?
C3 C2 C7 C6 -2(4) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C5 C6 C7 C2 -2(4) . . . . ?
C7 C2 C3 C4 6(4) . . . . ?
C8 P1 C1 P2 146.0(9) . . . . ?
C8 P1 C2 C3 68(2) . . . . ?
C8 P1 C2 C7 -114(2) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
C9 C8 C13 C12 3(4) . . . . ?
C9 C10 C11 C12 1(4) . . . . ?
C10 C11 C12 C13 2(4) . . . . ?
C11 C12 C13 C8 -4(4) . . . . ?
C13 C8 C9 C10 1(4) . . . . ?
C14 P2 C1 P1 -147.2(9) . . . . ?
C14 P2 C20 C21 111(2) . . . . ?
C14 P2 C20 C25 -66(2) . . . . ?
C14 C15 C16 C17 1(4) . . . . ?
C15 C14 C19 C18 0(4) . . . . ?
C15 C16 C17 C18 1(4) . . . . ?
C16 C17 C18 C19 -3(4) . . . . ?
C17 C18 C19 C14 2(4) . . . . ?
C19 C14 C15 C16 -2(4) . . . . ?
C20 P2 C1 P1 100.0(9) . . . . ?
C20 P2 C14 C15 -42(2) . . . . ?
C20 P2 C14 C19 142(2) . . . . ?
C20 C21 C22 C23 2(4) . . . . ?
C21 C20 C25 C24 0(3) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C22 C23 C24 C25 -1(4) . . . . ?
C23 C24 C25 C20 1(4) . . . . ?
C25 C20 C21 C22 -2(3) . . . . ?
C26 C27 C28 C29 177.9(18) . . . . ?
C26 C27 C32 S2 4(2) . . . . ?
C26 C27 C32 C31 -179.8(17) . . . . ?
C27 C28 C29 C30 -5(3) . . . . ?
C28 C27 C32 S2 179.4(16) . . . . ?
C28 C27 C32 C31 -4(3) . . . . ?
C28 C29 C30 C31 9(4) . . . . ?
C29 C30 C31 C32 -10(4) . . . . ?
C30 C31 C32 S2 -176.7(17) . . . . ?
C30 C31 C32 C27 7(3) . . . . ?
C32 S2 N2 Pt1 -177.1(9) . . . . ?
C32 S2 N2 C26 -0.8(13) . . . . ?
C32 C27 C28 C29 3(3) . . . . ?
C33 C34 C35 C36 -176(2) . . . . ?
C33 C34 C39 S1 0(2) . . . . ?
C33 C34 C39 C38 170.9(19) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C35 C34 C39 S1 -179.7(16) . . . . ?
C35 C34 C39 C38 -8(3) . . . . ?
C35 C36 C37 C38 -6(3) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C37 C38 C39 S1 175.9(16) . . . . ?
C37 C38 C39 C34 6(3) . . . . ?
C39 S1 N1 Pt1 -174.7(9) . . . . ?
C39 S1 N1 C33 11.4(14) . . . . ?
C39 C34 C35 C36 3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 42.8 2.7 ?
2 0.000 0.750 -0.125 42.8 2.7 ?
3 0.250 0.000 -0.537 403.7 68.3 EtOHs
4 0.250 0.500 -0.728 403.7 68.5 EtOHs
5 0.500 0.250 0.375 42.8 2.7 ?
6 0.500 0.750 0.625 42.8 2.7 ?
7 0.750 0.000 -0.228 403.7 68.5 EtOHs
8 0.750 0.500 -0.037 403.7 68.3 EtOHs


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.042
_oxdiff_exptl_absorpt_empirical_full_min 0.941
####################################################################### 
# 
# 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_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 1847780'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 N2 O6 P2 Pd S2, H2 O'
_chemical_formula_sum            'C39 H32 N2 O7 P2 Pd S2'
_chemical_formula_weight         873.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H32 N2 O7 P2 Pd S2'
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.662(5)
_cell_length_b                   17.152(2)
_cell_length_c                   23.382(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.04(2)
_cell_angle_gamma                90
_cell_volume                     7738(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0460
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
29 -1 -7 0.0825
1 -1 -30 0.0328
-5 -1 -27 0.0410
20 -1 -32 0.0638
-6 2 31 0.0295
6 0 -31 0.0420
-4 21 15 0.1190
8 2 25 0.0346
4 -18 17 0.0907
-2 18 -18 0.1264
-29 1 7 0.0809

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
28.9983 -1.0126 -6.9762 0.2195 0.9499 -0.1115
1.0471 -1.0105 -30.0208 -0.8033 0.0342 0.6108
-4.9549 -1.0073 -27.0246 -0.8132 -0.1614 0.5936
20.0417 -1.0180 -32.0034 -0.5739 0.6540 0.5026
-6.0468 2.0124 31.0166 0.7818 -0.2014 -0.5606
6.0461 -0.0128 -31.0166 -0.7291 0.1930 0.6246
-4.0296 21.0023 15.0071 0.8896 -0.2171 0.3783
7.9563 2.0054 25.0262 0.8313 0.2549 -0.5422
3.9781 -17.9919 17.0162 0.0339 0.2074 -0.9765
-1.9774 17.9909 -18.0149 -0.0306 -0.1422 0.9822
-28.9983 1.0126 6.9762 -0.2195 -0.9499 0.1115

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1798
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23748
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  91.00   1.00   57.79    --   19.91  68.00  67.00   99
  2  ω    -35.00  64.00   1.00   57.79    --   19.91 -19.00 120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148373000
_diffrn_orient_matrix_UB_12      0.0263502000
_diffrn_orient_matrix_UB_13      0.0263874000
_diffrn_orient_matrix_UB_21      0.0326459000
_diffrn_orient_matrix_UB_22      -0.0041757000
_diffrn_orient_matrix_UB_23      0.0001415000
_diffrn_orient_matrix_UB_31      -0.0079474000
_diffrn_orient_matrix_UB_32      0.0319927000
_diffrn_orient_matrix_UB_33      -0.0217005000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6708
_reflns_number_total             13573
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.001
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13573
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C3
 1.39 with sigma of 0.01
 C4-C5
 1.39 with sigma of 0.01
 C5-C6
 1.39 with sigma of 0.01
 C17-C18
 1.39 with sigma of 0.01
 C18-C19
 1.39 with sigma of 0.01
 C19-C14
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7)
Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C9)
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(C53) = Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C55) = Uanis(C54)
4. Rigid body (RIGU) restrains
 C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C67(H67), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75),
 C76(H76), C77(H77)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.77989(3) 0.69445(4) 0.35583(3) 0.03421(19) Uani 1 1 d . . . . .
S1 S 0.86338(13) 0.53675(14) 0.35560(11) 0.0528(7) Uani 1 1 d . . . . .
S2 S 0.71315(13) 0.60832(14) 0.43783(11) 0.0476(6) Uani 1 1 d . . . . .
P1 P 0.83616(12) 0.79071(13) 0.33335(10) 0.0417(6) Uani 1 1 d . . . . .
P2 P 0.70264(12) 0.78652(13) 0.29788(9) 0.0382(6) Uani 1 1 d . . . . .
O1 O 0.9428(3) 0.6963(3) 0.4713(3) 0.0569(18) Uani 1 1 d . . . . .
O2 O 0.8454(4) 0.5566(4) 0.2895(2) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.8255(3) 0.4745(3) 0.3646(3) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.6704(3) 0.5455(4) 0.2726(3) 0.068(2) Uani 1 1 d . . . . .
O5 O 0.7819(3) 0.6097(4) 0.4892(2) 0.0622(19) Uani 1 1 d . . . . .
O6 O 0.6668(4) 0.6646(4) 0.4423(3) 0.075(2) Uani 1 1 d . . . . .
N1 N 0.8626(3) 0.6161(4) 0.3949(3) 0.0366(18) Uani 1 1 d . . . . .
N2 N 0.7136(3) 0.6138(4) 0.3682(3) 0.0352(17) Uani 1 1 d . . . . .
C1 C 0.7575(4) 0.8247(5) 0.2638(3) 0.043(2) Uani 1 1 d . . . . .
H1A H 0.755138 0.881009 0.259057 0.051 Uiso 1 1 calc R . . . .
H1B H 0.749654 0.799681 0.223899 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9017(5) 0.7650(6) 0.3112(5) 0.0812(16) Uani 1 1 d D . . . .
C3 C 0.9712(5) 0.7700(6) 0.3560(5) 0.0812(16) Uani 1 1 d D . . . .
H3 H 0.983094 0.791286 0.396260 0.097 Uiso 1 1 calc R . . . .
C4 C 1.0225(6) 0.7440(6) 0.3416(5) 0.0812(16) Uani 1 1 d D . . . .
H4 H 1.068440 0.747314 0.372685 0.097 Uiso 1 1 calc R . . . .
C5 C 1.0080(5) 0.7135(6) 0.2830(5) 0.0812(16) Uani 1 1 d D . . . .
H5 H 1.043424 0.696098 0.274178 0.097 Uiso 1 1 calc R . . . .
C6 C 0.9403(5) 0.7090(6) 0.2375(5) 0.0812(16) Uani 1 1 d D . . . .
H6 H 0.929186 0.688869 0.197058 0.097 Uiso 1 1 calc R . . . .
C7 C 0.8889(6) 0.7346(6) 0.2520(5) 0.0812(16) Uani 1 1 d . . . . .
H7 H 0.843129 0.731329 0.220378 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8663(6) 0.8734(6) 0.3874(5) 0.0795(15) Uani 1 1 d . . . . .
C9 C 0.8785(5) 0.8655(6) 0.4513(5) 0.0795(15) Uani 1 1 d . . . . .
H9 H 0.872983 0.817464 0.466866 0.095 Uiso 1 1 calc R . . . .
C10 C 0.8989(5) 0.9305(6) 0.4910(5) 0.0795(15) Uani 1 1 d . . . . .
H10 H 0.907339 0.926035 0.533575 0.095 Uiso 1 1 calc R . . . .
C11 C 0.9065(5) 1.0002(6) 0.4680(5) 0.0795(15) Uani 1 1 d . . . . .
H11 H 0.919222 1.043311 0.495098 0.095 Uiso 1 1 calc R . . . .
C12 C 0.8960(5) 1.0094(6) 0.4058(5) 0.0795(15) Uani 1 1 d . . . . .
H12 H 0.903377 1.057195 0.391137 0.095 Uiso 1 1 calc R . . . .
C13 C 0.8744(5) 0.9454(5) 0.3659(5) 0.0795(15) Uani 1 1 d . . . . .
H13 H 0.864925 0.951049 0.323158 0.095 Uiso 1 1 calc R . . . .
C14 C 0.6864(5) 0.8647(5) 0.3406(4) 0.0586(11) Uani 1 1 d D . . . .
C15 C 0.6923(5) 0.8527(5) 0.4012(4) 0.0586(11) Uani 1 1 d . . . . .
H15 H 0.705659 0.804451 0.421306 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6775(5) 0.9148(5) 0.4313(4) 0.0586(11) Uani 1 1 d . . . . .
H16 H 0.682236 0.907818 0.472572 0.070 Uiso 1 1 calc R . . . .
C17 C 0.6564(5) 0.9856(5) 0.4024(3) 0.0586(11) Uani 1 1 d D . . . .
H17 H 0.644256 1.025201 0.422593 0.070 Uiso 1 1 calc R . . . .
C18 C 0.6533(5) 0.9975(5) 0.3433(3) 0.0586(11) Uani 1 1 d D U . . .
H18 H 0.640758 1.046078 0.323726 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6688(5) 0.9376(4) 0.3128(4) 0.0586(11) Uani 1 1 d D U . . .
H19 H 0.667389 0.946360 0.272940 0.070 Uiso 1 1 calc R . . . .
C20 C 0.6185(4) 0.7596(5) 0.2356(4) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.5691(5) 0.7359(5) 0.2539(5) 0.060(3) Uani 1 1 d . U . . .
H21 H 0.580101 0.732066 0.297183 0.072 Uiso 1 1 calc R . . . .
C22 C 0.5020(6) 0.7176(6) 0.2064(7) 0.083(4) Uani 1 1 d . U . . .
H22 H 0.467855 0.701456 0.217475 0.100 Uiso 1 1 calc R . . . .
C23 C 0.4880(7) 0.7243(8) 0.1426(7) 0.095(5) Uani 1 1 d . . . . .
H23 H 0.443266 0.713942 0.111127 0.114 Uiso 1 1 calc R . . . .
C24 C 0.5352(7) 0.7448(7) 0.1242(5) 0.092(5) Uani 1 1 d . . . . .
H24 H 0.523933 0.746982 0.080836 0.111 Uiso 1 1 calc R . . . .
C25 C 0.6024(5) 0.7633(5) 0.1710(4) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.636002 0.777930 0.158730 0.080 Uiso 1 1 calc R . . . .
C26 C 0.6806(5) 0.5514(5) 0.3285(4) 0.049(2) Uani 1 1 d . U . . .
C27 C 0.6602(5) 0.4911(5) 0.3634(4) 0.053(3) Uani 1 1 d . U . . .
C28 C 0.6291(5) 0.4196(6) 0.3404(5) 0.074(3) Uani 1 1 d . . . . .
H28 H 0.618425 0.403287 0.299048 0.089 Uiso 1 1 calc R . . . .
C29 C 0.6144(6) 0.3730(7) 0.3815(7) 0.095(4) Uani 1 1 d . . . . .
H29 H 0.592173 0.325377 0.366917 0.114 Uiso 1 1 calc R . . . .
C30 C 0.6318(7) 0.3960(7) 0.4419(7) 0.097(4) Uani 1 1 d . . . . .
H30 H 0.623707 0.362145 0.468845 0.116 Uiso 1 1 calc R . . . .
C31 C 0.6616(6) 0.4686(6) 0.4658(5) 0.077(3) Uani 1 1 d . . . . .
H31 H 0.671244 0.484809 0.507002 0.092 Uiso 1 1 calc R . . . .
C32 C 0.6762(5) 0.5156(5) 0.4246(4) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.9285(5) 0.6371(5) 0.4385(4) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.9805(5) 0.5791(5) 0.4410(4) 0.044(2) Uani 1 1 d . . . . .
C35 C 1.0507(5) 0.5779(5) 0.4801(4) 0.054(3) Uani 1 1 d . . . . .
H35 H 1.071745 0.617140 0.510197 0.065 Uiso 1 1 calc R . . . .
C36 C 1.0903(5) 0.5165(6) 0.4738(4) 0.059(3) Uani 1 1 d . . . . .
H36 H 1.137874 0.515401 0.500122 0.071 Uiso 1 1 calc R . . . .
C37 C 1.0605(6) 0.4590(6) 0.4302(5) 0.064(3) Uani 1 1 d . . . . .
H37 H 1.087827 0.419068 0.426925 0.076 Uiso 1 1 calc R . . . .
C38 C 0.9900(5) 0.4590(6) 0.3905(4) 0.061(3) Uani 1 1 d . U . . .
H38 H 0.968873 0.419781 0.360448 0.073 Uiso 1 1 calc R . . . .
C39 C 0.9526(5) 0.5189(5) 0.3973(3) 0.043(2) Uani 1 1 d . U . . .
Pd2 Pd 0.27879(3) 0.82313(4) 0.30905(3) 0.0363(2) Uani 1 1 d . . . . .
S3 S 0.43089(14) 0.74160(14) 0.39916(12) 0.0588(8) Uani 1 1 d . . . . .
S4 S 0.27769(15) 0.87317(15) 0.44634(11) 0.0565(8) Uani 1 1 d . . . . .
P3 P 0.28753(12) 0.84387(13) 0.21826(9) 0.0370(6) Uani 1 1 d . . . . .
P4 P 0.17067(12) 0.84562(13) 0.22967(10) 0.0383(6) Uani 1 1 d . . . . .
O7 O 0.3975(3) 0.9539(3) 0.3809(3) 0.0585(19) Uani 1 1 d . . . . .
O8 O 0.4035(3) 0.6955(4) 0.4337(3) 0.085(3) Uani 1 1 d . . . . .
O9 O 0.4405(4) 0.7007(4) 0.3497(3) 0.098(3) Uani 1 1 d . . . . .
O10 O 0.2178(4) 0.6827(4) 0.3657(3) 0.068(2) Uani 1 1 d . . . . .
O11 O 0.3514(4) 0.8816(4) 0.4844(3) 0.080(2) Uani 1 1 d . . . . .
O12 O 0.2391(4) 0.9425(4) 0.4211(3) 0.091(3) Uani 1 1 d . . . . .
N3 N 0.3851(3) 0.8200(4) 0.3705(3) 0.0394(18) Uani 1 1 d . . . . .
N4 N 0.2590(4) 0.8077(4) 0.3896(3) 0.0421(19) Uani 1 1 d . . . . .
C40 C 0.2012(4) 0.8864(5) 0.1751(3) 0.043(2) Uani 1 1 d . . . . .
H40A H 0.201772 0.942977 0.175179 0.051 Uiso 1 1 calc R . . . .
H40B H 0.175930 0.866899 0.131565 0.051 Uiso 1 1 calc R . . . .
C41 C 0.3538(4) 0.9091(5) 0.2202(3) 0.038(2) Uani 1 1 d . . . . .
C42 C 0.3390(5) 0.9804(5) 0.1880(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.293337 0.997142 0.165606 0.060 Uiso 1 1 calc R . . . .
C43 C 0.3922(6) 1.0263(5) 0.1892(4) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.382249 1.073420 0.167133 0.069 Uiso 1 1 calc R . . . .
C44 C 0.4599(6) 1.0018(6) 0.2232(5) 0.065(3) Uani 1 1 d . . . . .
H44 H 0.495902 1.032379 0.224266 0.078 Uiso 1 1 calc R . . . .
C45 C 0.4741(5) 0.9316(7) 0.2557(4) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.519871 0.915927 0.279720 0.079 Uiso 1 1 calc R . . . .
C46 C 0.4217(5) 0.8850(5) 0.2530(4) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.432003 0.836801 0.273399 0.063 Uiso 1 1 calc R . . . .
C47 C 0.2932(4) 0.7608(5) 0.1745(4) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.2983(5) 0.6844(5) 0.1969(4) 0.056(3) Uani 1 1 d . . . . .
H48 H 0.298592 0.675481 0.236253 0.067 Uiso 1 1 calc R . . . .
C49 C 0.3028(5) 0.6219(6) 0.1618(5) 0.070(3) Uani 1 1 d . U . . .
H49 H 0.305847 0.571405 0.177329 0.084 Uiso 1 1 calc R . . . .
C50 C 0.3029(5) 0.6347(7) 0.1045(5) 0.072(3) Uani 1 1 d . U . . .
H50 H 0.305825 0.592564 0.080786 0.086 Uiso 1 1 calc R . . . .
C51 C 0.2985(5) 0.7100(6) 0.0807(4) 0.058(3) Uani 1 1 d . . . . .
H51 H 0.298560 0.718120 0.041359 0.070 Uiso 1 1 calc R . . . .
C52 C 0.2943(4) 0.7718(5) 0.1156(4) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.292014 0.822130 0.099924 0.060 Uiso 1 1 calc R . . . .
C53 C 0.1173(5) 0.9149(6) 0.2433(5) 0.0665(13) Uani 1 1 d . . . . .
C54 C 0.0968(5) 0.9011(6) 0.2899(4) 0.0665(13) Uani 1 1 d . . . . .
H54 H 0.114078 0.857328 0.315842 0.080 Uiso 1 1 calc R . . . .
C55 C 0.0518(5) 0.9490(5) 0.3001(4) 0.0665(13) Uani 1 1 d . . . . .
H55 H 0.039817 0.938503 0.332843 0.080 Uiso 1 1 calc R . . . .
C56 C 0.0253(5) 1.0118(6) 0.2613(4) 0.0665(13) Uani 1 1 d . U . . .
H56 H -0.005215 1.044511 0.267784 0.080 Uiso 1 1 calc R . . . .
C57 C 0.0418(5) 1.0282(6) 0.2138(4) 0.0665(13) Uani 1 1 d . U . . .
H57 H 0.022110 1.070933 0.187241 0.080 Uiso 1 1 calc R . . . .
C58 C 0.0890(5) 0.9804(5) 0.2045(4) 0.0665(13) Uani 1 1 d . . . . .
H58 H 0.101543 0.992427 0.172394 0.080 Uiso 1 1 calc R . . . .
C59 C 0.1143(4) 0.7645(4) 0.1893(3) 0.035(2) Uani 1 1 d . . . . .
C60 C 0.0490(4) 0.7790(5) 0.1393(4) 0.047(3) Uani 1 1 d . . . . .
H60 H 0.034653 0.830128 0.127146 0.057 Uiso 1 1 calc R . . . .
C61 C 0.0054(5) 0.7183(6) 0.1076(4) 0.063(3) Uani 1 1 d . . . . .
H61 H -0.038039 0.728633 0.073886 0.076 Uiso 1 1 calc R . . . .
C62 C 0.0256(6) 0.6424(6) 0.1255(5) 0.061(3) Uani 1 1 d . . . . .
H62 H -0.004694 0.601617 0.104820 0.073 Uiso 1 1 calc R . . . .
C63 C 0.0916(5) 0.6269(5) 0.1747(4) 0.055(3) Uani 1 1 d . . . . .
H63 H 0.106212 0.575679 0.185535 0.065 Uiso 1 1 calc R . . . .
C64 C 0.1345(5) 0.6867(5) 0.2070(4) 0.050(3) Uani 1 1 d . . . . .
H64 H 0.177721 0.676122 0.241045 0.060 Uiso 1 1 calc R . . . .
C65 C 0.4216(4) 0.8887(5) 0.3977(4) 0.042(2) Uani 1 1 d . . . . .
C66 C 0.4931(4) 0.8689(5) 0.4457(3) 0.039(2) Uani 1 1 d . . . . .
C67 C 0.5440(5) 0.9219(5) 0.4852(4) 0.054(3) Uani 1 1 d . . . . .
H67 H 0.536749 0.975453 0.480713 0.064 Uiso 1 1 calc R . . . .
C68 C 0.6052(5) 0.8907(6) 0.5309(4) 0.061(3) Uani 1 1 d . U . . .
H68 H 0.639130 0.924224 0.559167 0.074 Uiso 1 1 calc R . . . .
C69 C 0.6179(5) 0.8125(6) 0.5362(4) 0.066(3) Uani 1 1 d . U . . .
H69 H 0.660557 0.794285 0.567008 0.079 Uiso 1 1 calc R . . . .
C70 C 0.5688(5) 0.7596(6) 0.4967(4) 0.063(3) Uani 1 1 d . . . . .
H70 H 0.577410 0.706290 0.499926 0.075 Uiso 1 1 calc R . . . .
C71 C 0.5065(5) 0.7901(5) 0.4523(4) 0.047(3) Uani 1 1 d . . . . .
C72 C 0.2337(4) 0.7398(5) 0.4007(4) 0.043(2) Uani 1 1 d . . . . .
C73 C 0.2265(5) 0.7456(6) 0.4615(4) 0.049(3) Uani 1 1 d . . . . .
C74 C 0.2050(5) 0.6872(7) 0.4886(4) 0.081(4) Uani 1 1 d . . . . .
H74 H 0.193370 0.638203 0.469679 0.098 Uiso 1 1 calc R . . . .
C75 C 0.2011(6) 0.7038(8) 0.5463(4) 0.109(5) Uani 1 1 d . U . . .
H75 H 0.187766 0.665430 0.566524 0.130 Uiso 1 1 calc R . . . .
C76 C 0.2173(6) 0.7776(9) 0.5718(5) 0.110(5) Uani 1 1 d . U . . .
H76 H 0.213217 0.788334 0.608898 0.132 Uiso 1 1 calc R . . . .
C77 C 0.2395(6) 0.8369(7) 0.5453(5) 0.090(4) Uani 1 1 d . . . . .
H77 H 0.250330 0.886401 0.563437 0.108 Uiso 1 1 calc R . . . .
C78 C 0.2446(5) 0.8177(6) 0.4898(4) 0.052(3) Uani 1 1 d . . . . .
O1W O 0.7270(4) 0.6430(4) 0.2070(3) 0.067(2) Uani 1 1 d . . . . .
H1WA H 0.760175 0.611245 0.215655 0.101 Uiso 1 1 d G . . . .
H1WB H 0.703478 0.622824 0.224056 0.101 Uiso 1 1 d G . . . .
O2W O 0.3073(7) 0.5796(5) 0.3508(9) 0.195(6) Uani 1 1 d . U . . .
H2WA H 0.270098 0.604578 0.341794 0.293 Uiso 1 1 d G . . . .
H2WB H 0.341734 0.610284 0.367837 0.293 Uiso 1 1 d G . . . .


_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 P1 2.252(2) . ?
Pd1 P2 2.251(2) . ?
Pd1 N1 2.089(6) . ?
Pd1 N2 2.106(6) . ?
S1 O2 1.452(6) . ?
S1 O3 1.419(7) . ?
S1 N1 1.646(6) . ?
S1 C39 1.750(9) . ?
S2 O5 1.427(6) . ?
S2 O6 1.431(7) . ?
S2 N2 1.636(6) . ?
S2 C32 1.743(9) . ?
P1 C1 1.836(7) . ?
P1 C2 1.773(11) . ?
P1 C8 1.813(10) . ?
P2 C1 1.826(8) . ?
P2 C14 1.800(9) . ?
P2 C20 1.800(8) . ?
O1 C33 1.225(9) . ?
O4 C26 1.227(9) . ?
N1 C33 1.372(9) . ?
N2 C26 1.384(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.392(8) . ?
C2 C7 1.385(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(13) . ?
C8 C13 1.374(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(10) . ?
C14 C19 1.380(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(12) . ?
C20 C25 1.389(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.324(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.503(12) . ?
C27 C28 1.383(11) . ?
C27 C32 1.376(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.345(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(12) . ?
C33 C34 1.484(11) . ?
C34 C35 1.372(11) . ?
C34 C39 1.384(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.409(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.352(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(11) . ?
Pd2 P3 2.244(2) . ?
Pd2 P4 2.264(2) . ?
Pd2 N3 2.089(6) . ?
Pd2 N4 2.130(6) . ?
S3 O8 1.438(7) . ?
S3 O9 1.445(7) . ?
S3 N3 1.623(6) . ?
S3 C71 1.752(9) . ?
S4 O11 1.439(7) . ?
S4 O12 1.419(6) . ?
S4 N4 1.642(6) . ?
S4 C78 1.765(9) . ?
P3 C40 1.825(8) . ?
P3 C41 1.803(9) . ?
P3 C47 1.791(8) . ?
P4 C40 1.823(8) . ?
P4 C53 1.784(10) . ?
P4 C59 1.809(8) . ?
O7 C65 1.222(9) . ?
O10 C72 1.221(9) . ?
N3 C65 1.400(9) . ?
N4 C72 1.363(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.395(10) . ?
C41 C46 1.378(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(11) . ?
C47 C52 1.400(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.367(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.373(13) . ?
C53 C58 1.399(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.357(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.342(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.401(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.388(10) . ?
C59 C64 1.406(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.373(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.394(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.360(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.481(11) . ?
C66 C67 1.403(10) . ?
C66 C71 1.376(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.378(11) . ?
C68 H68 0.9300 . ?
C68 C69 1.364(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(12) . ?
C70 H70 0.9300 . ?
C70 C71 1.379(11) . ?
C72 C73 1.502(11) . ?
C73 C74 1.373(12) . ?
C73 C78 1.373(11) . ?
C74 H74 0.9300 . ?
C74 C75 1.418(14) . ?
C75 H75 0.9300 . ?
C75 C76 1.375(15) . ?
C76 H76 0.9300 . ?
C76 C77 1.386(14) . ?
C77 H77 0.9300 . ?
C77 C78 1.391(12) . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8507 . ?
O2W H2WB 0.8501 . ?

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
P2 Pd1 P1 71.24(9) . . ?
N1 Pd1 P1 97.24(19) . . ?
N1 Pd1 P2 165.84(19) . . ?
N1 Pd1 N2 91.1(3) . . ?
N2 Pd1 P1 171.40(18) . . ?
N2 Pd1 P2 100.19(18) . . ?
O2 S1 N1 109.6(4) . . ?
O2 S1 C39 109.1(4) . . ?
O3 S1 O2 116.1(4) . . ?
O3 S1 N1 112.7(4) . . ?
O3 S1 C39 110.7(4) . . ?
N1 S1 C39 97.0(4) . . ?
O5 S2 O6 115.3(4) . . ?
O5 S2 N2 111.1(4) . . ?
O5 S2 C32 112.6(4) . . ?
O6 S2 N2 110.9(4) . . ?
O6 S2 C32 110.3(4) . . ?
N2 S2 C32 94.9(4) . . ?
C1 P1 Pd1 93.3(3) . . ?
C2 P1 Pd1 118.4(4) . . ?
C2 P1 C1 111.4(4) . . ?
C2 P1 C8 108.4(5) . . ?
C8 P1 Pd1 118.2(4) . . ?
C8 P1 C1 105.3(4) . . ?
C1 P2 Pd1 93.5(3) . . ?
C14 P2 Pd1 117.9(3) . . ?
C14 P2 C1 107.7(4) . . ?
C14 P2 C20 105.0(4) . . ?
C20 P2 Pd1 120.6(3) . . ?
C20 P2 C1 111.0(4) . . ?
S1 N1 Pd1 120.8(3) . . ?
C33 N1 Pd1 123.4(5) . . ?
C33 N1 S1 111.2(6) . . ?
S2 N2 Pd1 119.2(3) . . ?
C26 N2 Pd1 126.4(6) . . ?
C26 N2 S2 112.8(6) . . ?
P1 C1 H1A 113.4 . . ?
P1 C1 H1B 113.4 . . ?
P2 C1 P1 91.5(3) . . ?
P2 C1 H1A 113.4 . . ?
P2 C1 H1B 113.4 . . ?
H1A C1 H1B 110.7 . . ?
C3 C2 P1 120.1(9) . . ?
C7 C2 P1 124.2(9) . . ?
C7 C2 C3 115.6(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(11) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(11) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(11) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 118.3 . . ?
C6 C7 C2 123.3(11) . . ?
C6 C7 H7 118.3 . . ?
C9 C8 P1 120.1(8) . . ?
C13 C8 P1 120.9(8) . . ?
C13 C8 C9 119.0(10) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(10) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(11) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(10) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(11) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 C12 121.9(11) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 P2 120.5(7) . . ?
C15 C14 C19 119.8(9) . . ?
C19 C14 P2 119.7(7) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(9) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(8) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(9) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(8) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(8) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P2 117.8(7) . . ?
C21 C20 C25 120.2(9) . . ?
C25 C20 P2 122.0(8) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(10) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(12) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.3(12) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(12) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 119.8(11) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O4 C26 N2 124.4(9) . . ?
O4 C26 C27 124.5(9) . . ?
N2 C26 C27 111.0(8) . . ?
C28 C27 C26 127.7(10) . . ?
C32 C27 C26 110.8(8) . . ?
C32 C27 C28 121.5(10) . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.7(10) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.7(12) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 121.8 . . ?
C30 C31 C32 116.5(10) . . ?
C32 C31 H31 121.8 . . ?
C27 C32 S2 110.0(7) . . ?
C27 C32 C31 120.7(9) . . ?
C31 C32 S2 129.2(8) . . ?
O1 C33 N1 124.4(8) . . ?
O1 C33 C34 124.0(8) . . ?
N1 C33 C34 111.5(7) . . ?
C35 C34 C33 128.9(8) . . ?
C35 C34 C39 117.5(9) . . ?
C39 C34 C33 113.7(8) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(9) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(9) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(10) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 121.4 . . ?
C39 C38 C37 117.3(9) . . ?
C39 C38 H38 121.4 . . ?
C34 C39 S1 106.4(7) . . ?
C38 C39 S1 129.2(7) . . ?
C38 C39 C34 124.4(9) . . ?
P3 Pd2 P4 72.43(9) . . ?
N3 Pd2 P3 96.55(19) . . ?
N3 Pd2 P4 167.02(19) . . ?
N3 Pd2 N4 89.5(3) . . ?
N4 Pd2 P3 173.70(19) . . ?
N4 Pd2 P4 101.38(19) . . ?
O8 S3 O9 115.3(5) . . ?
O8 S3 N3 110.9(4) . . ?
O8 S3 C71 110.8(4) . . ?
O9 S3 N3 110.8(4) . . ?
O9 S3 C71 111.8(5) . . ?
N3 S3 C71 95.6(4) . . ?
O11 S4 N4 111.4(4) . . ?
O11 S4 C78 108.9(4) . . ?
O12 S4 O11 116.8(5) . . ?
O12 S4 N4 110.8(4) . . ?
O12 S4 C78 112.0(5) . . ?
N4 S4 C78 94.6(4) . . ?
C40 P3 Pd2 94.6(3) . . ?
C41 P3 Pd2 118.9(2) . . ?
C41 P3 C40 111.7(4) . . ?
C47 P3 Pd2 118.2(3) . . ?
C47 P3 C40 108.8(4) . . ?
C47 P3 C41 104.3(4) . . ?
C40 P4 Pd2 94.0(3) . . ?
C53 P4 Pd2 118.7(3) . . ?
C53 P4 C40 109.9(4) . . ?
C53 P4 C59 105.5(4) . . ?
C59 P4 Pd2 119.9(3) . . ?
C59 P4 C40 107.7(4) . . ?
S3 N3 Pd2 125.5(4) . . ?
C65 N3 Pd2 120.6(5) . . ?
C65 N3 S3 113.4(5) . . ?
S4 N4 Pd2 123.7(4) . . ?
C72 N4 Pd2 122.4(5) . . ?
C72 N4 S4 113.8(6) . . ?
P3 C40 H40A 113.0 . . ?
P3 C40 H40B 113.0 . . ?
P4 C40 P3 93.8(3) . . ?
P4 C40 H40A 113.0 . . ?
P4 C40 H40B 113.0 . . ?
H40A C40 H40B 110.4 . . ?
C42 C41 P3 123.1(7) . . ?
C46 C41 P3 117.7(7) . . ?
C46 C41 C42 119.2(9) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(9) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(9) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(10) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(10) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(9) . . ?
C45 C46 H46 119.8 . . ?
C48 C47 P3 123.1(7) . . ?
C48 C47 C52 117.5(8) . . ?
C52 C47 P3 119.4(7) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(9) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(10) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(10) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(9) . . ?
C51 C52 H52 119.4 . . ?
C54 C53 P4 119.8(8) . . ?
C54 C53 C58 116.6(10) . . ?
C58 C53 P4 123.3(8) . . ?
C53 C54 H54 118.4 . . ?
C53 C54 C55 123.1(10) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 C54 118.4(11) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(11) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(10) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 120.3(10) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 P4 119.3(6) . . ?
C60 C59 C64 118.7(7) . . ?
C64 C59 P4 122.0(6) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(8) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(9) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.7(9) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(9) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.6(8) . . ?
C63 C64 H64 119.7 . . ?
O7 C65 N3 123.7(7) . . ?
O7 C65 C66 126.8(8) . . ?
N3 C65 C66 109.3(7) . . ?
C67 C66 C65 126.1(8) . . ?
C71 C66 C65 113.8(8) . . ?
C71 C66 C67 120.0(8) . . ?
C66 C67 H67 121.6 . . ?
C68 C67 C66 116.8(9) . . ?
C68 C67 H67 121.6 . . ?
C67 C68 H68 118.8 . . ?
C69 C68 C67 122.3(9) . . ?
C69 C68 H68 118.8 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.5(9) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 121.7 . . ?
C71 C70 C69 116.5(9) . . ?
C71 C70 H70 121.7 . . ?
C66 C71 S3 107.8(6) . . ?
C66 C71 C70 122.8(8) . . ?
C70 C71 S3 129.3(7) . . ?
O10 C72 N4 124.9(8) . . ?
O10 C72 C73 124.7(9) . . ?
N4 C72 C73 110.4(8) . . ?
C74 C73 C72 126.2(9) . . ?
C78 C73 C72 112.6(9) . . ?
C78 C73 C74 121.1(9) . . ?
C73 C74 H74 120.9 . . ?
C73 C74 C75 118.1(11) . . ?
C75 C74 H74 120.9 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.9(11) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 118.2 . . ?
C75 C76 C77 123.6(11) . . ?
C77 C76 H76 118.2 . . ?
C76 C77 H77 122.2 . . ?
C76 C77 C78 115.7(10) . . ?
C78 C77 H77 122.2 . . ?
C73 C78 S4 108.1(7) . . ?
C73 C78 C77 122.5(10) . . ?
C77 C78 S4 129.3(8) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.85 2.09 2.828(9) 144.9 .
O1W H1WB O4 0.85 2.07 2.891(9) 161.2 .
O2W H2WA O10 0.85 1.99 2.762(12) 150.0 .
O2W H2WB O8 0.85 2.10 2.895(12) 154.8 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 P2 26.3(3) . . . . ?
Pd1 P1 C2 C3 -101.2(9) . . . . ?
Pd1 P1 C2 C7 74.6(10) . . . . ?
Pd1 P1 C8 C9 23.9(11) . . . . ?
Pd1 P1 C8 C13 -153.1(9) . . . . ?
Pd1 P2 C1 P1 -26.3(3) . . . . ?
Pd1 P2 C14 C15 -30.2(10) . . . . ?
Pd1 P2 C14 C19 148.9(7) . . . . ?
Pd1 P2 C20 C21 77.8(8) . . . . ?
Pd1 P2 C20 C25 -103.3(7) . . . . ?
Pd1 N1 C33 O1 19.6(11) . . . . ?
Pd1 N1 C33 C34 -160.4(5) . . . . ?
Pd1 N2 C26 O4 -20.1(13) . . . . ?
Pd1 N2 C26 C27 158.9(6) . . . . ?
S1 N1 C33 O1 175.7(7) . . . . ?
S1 N1 C33 C34 -4.3(8) . . . . ?
S2 N2 C26 O4 174.8(8) . . . . ?
S2 N2 C26 C27 -6.2(9) . . . . ?
P1 C2 C3 C4 174.3(8) . . . . ?
P1 C2 C7 C6 -174.5(8) . . . . ?
P1 C8 C9 C10 -177.5(8) . . . . ?
P1 C8 C13 C12 178.9(9) . . . . ?
P2 C14 C15 C16 -178.6(7) . . . . ?
P2 C14 C19 C18 177.3(7) . . . . ?
P2 C20 C21 C22 177.3(7) . . . . ?
P2 C20 C25 C24 -177.3(8) . . . . ?
O1 C33 C34 C35 2.8(14) . . . . ?
O1 C33 C34 C39 -177.0(8) . . . . ?
O2 S1 N1 Pd1 47.3(6) . . . . ?
O2 S1 N1 C33 -109.6(6) . . . . ?
O2 S1 C39 C34 111.8(6) . . . . ?
O2 S1 C39 C38 -68.6(9) . . . . ?
O3 S1 N1 Pd1 -83.6(5) . . . . ?
O3 S1 N1 C33 119.5(6) . . . . ?
O3 S1 C39 C34 -119.3(6) . . . . ?
O3 S1 C39 C38 60.4(10) . . . . ?
O4 C26 C27 C28 2.0(17) . . . . ?
O4 C26 C27 C32 -177.7(9) . . . . ?
O5 S2 N2 Pd1 -43.9(5) . . . . ?
O5 S2 N2 C26 122.4(6) . . . . ?
O5 S2 C32 C27 -119.1(7) . . . . ?
O5 S2 C32 C31 61.9(11) . . . . ?
O6 S2 N2 Pd1 85.6(5) . . . . ?
O6 S2 N2 C26 -108.1(6) . . . . ?
O6 S2 C32 C27 110.6(7) . . . . ?
O6 S2 C32 C31 -68.4(11) . . . . ?
N1 S1 C39 C34 -1.8(7) . . . . ?
N1 S1 C39 C38 177.9(9) . . . . ?
N1 C33 C34 C35 -177.2(9) . . . . ?
N1 C33 C34 C39 3.1(10) . . . . ?
N2 S2 C32 C27 -3.8(7) . . . . ?
N2 S2 C32 C31 177.2(10) . . . . ?
N2 C26 C27 C28 -177.0(9) . . . . ?
N2 C26 C27 C32 3.3(11) . . . . ?
C1 P1 C2 C3 152.5(8) . . . . ?
C1 P1 C2 C7 -31.7(10) . . . . ?
C1 P1 C8 C9 126.2(9) . . . . ?
C1 P1 C8 C13 -50.8(11) . . . . ?
C1 P2 C14 C15 -134.3(8) . . . . ?
C1 P2 C14 C19 44.9(9) . . . . ?
C1 P2 C20 C21 -174.5(7) . . . . ?
C1 P2 C20 C25 4.4(9) . . . . ?
C2 P1 C1 P2 148.5(4) . . . . ?
C2 P1 C8 C9 -114.5(10) . . . . ?
C2 P1 C8 C13 68.5(11) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C3 C2 C7 C6 1.4(16) . . . . ?
C3 C4 C5 C6 0.2(16) . . . . ?
C4 C5 C6 C7 -0.6(16) . . . . ?
C5 C6 C7 C2 -0.3(17) . . . . ?
C7 C2 C3 C4 -1.8(16) . . . . ?
C8 P1 C1 P2 -94.1(5) . . . . ?
C8 P1 C2 C3 37.1(10) . . . . ?
C8 P1 C2 C7 -147.1(9) . . . . ?
C8 C9 C10 C11 0.2(18) . . . . ?
C9 C8 C13 C12 1.9(18) . . . . ?
C9 C10 C11 C12 -1.4(19) . . . . ?
C10 C11 C12 C13 2.7(18) . . . . ?
C11 C12 C13 C8 -3.0(17) . . . . ?
C13 C8 C9 C10 -0.5(17) . . . . ?
C14 P2 C1 P1 94.5(4) . . . . ?
C14 P2 C20 C21 -58.4(8) . . . . ?
C14 P2 C20 C25 120.5(8) . . . . ?
C14 C15 C16 C17 1.4(15) . . . . ?
C15 C14 C19 C18 -3.6(16) . . . . ?
C15 C16 C17 C18 -3.8(15) . . . . ?
C16 C17 C18 C19 2.5(15) . . . . ?
C17 C18 C19 C14 1.1(15) . . . . ?
C19 C14 C15 C16 2.3(15) . . . . ?
C20 P2 C1 P1 -151.0(3) . . . . ?
C20 P2 C14 C15 107.3(9) . . . . ?
C20 P2 C14 C19 -73.5(9) . . . . ?
C20 C21 C22 C23 -0.1(15) . . . . ?
C21 C20 C25 C24 1.6(14) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C20 0.2(18) . . . . ?
C25 C20 C21 C22 -1.6(14) . . . . ?
C26 C27 C28 C29 -179.6(10) . . . . ?
C26 C27 C32 S2 0.8(10) . . . . ?
C26 C27 C32 C31 180.0(9) . . . . ?
C27 C28 C29 C30 -2.0(19) . . . . ?
C28 C27 C32 S2 -178.9(8) . . . . ?
C28 C27 C32 C31 0.2(16) . . . . ?
C28 C29 C30 C31 4(2) . . . . ?
C29 C30 C31 C32 -3(2) . . . . ?
C30 C31 C32 S2 -179.7(8) . . . . ?
C30 C31 C32 C27 1.3(16) . . . . ?
C32 S2 N2 Pd1 -160.4(4) . . . . ?
C32 S2 N2 C26 5.9(7) . . . . ?
C32 C27 C28 C29 0.0(16) . . . . ?
C33 C34 C35 C36 -179.8(8) . . . . ?
C33 C34 C39 S1 -0.4(9) . . . . ?
C33 C34 C39 C38 179.9(8) . . . . ?
C34 C35 C36 C37 0.0(14) . . . . ?
C35 C34 C39 S1 179.8(7) . . . . ?
C35 C34 C39 C38 0.1(14) . . . . ?
C35 C36 C37 C38 -0.1(15) . . . . ?
C36 C37 C38 C39 0.2(14) . . . . ?
C37 C38 C39 S1 -179.8(7) . . . . ?
C37 C38 C39 C34 -0.2(14) . . . . ?
C39 S1 N1 Pd1 160.5(4) . . . . ?
C39 S1 N1 C33 3.7(6) . . . . ?
C39 C34 C35 C36 0.0(13) . . . . ?
Pd2 P3 C40 P4 -18.7(3) . . . . ?
Pd2 P3 C41 C42 -113.2(6) . . . . ?
Pd2 P3 C41 C46 69.6(7) . . . . ?
Pd2 P3 C47 C48 -5.5(9) . . . . ?
Pd2 P3 C47 C52 175.9(6) . . . . ?
Pd2 P4 C40 P3 18.5(3) . . . . ?
Pd2 P4 C53 C54 -64.2(9) . . . . ?
Pd2 P4 C53 C58 122.1(8) . . . . ?
Pd2 P4 C59 C60 -177.9(6) . . . . ?
Pd2 P4 C59 C64 2.1(9) . . . . ?
Pd2 N3 C65 O7 -10.8(12) . . . . ?
Pd2 N3 C65 C66 172.2(5) . . . . ?
Pd2 N4 C72 O10 -2.5(13) . . . . ?
Pd2 N4 C72 C73 178.8(5) . . . . ?
S3 N3 C65 O7 177.0(8) . . . . ?
S3 N3 C65 C66 0.0(9) . . . . ?
S4 N4 C72 O10 -178.4(8) . . . . ?
S4 N4 C72 C73 2.9(9) . . . . ?
P3 C41 C42 C43 -177.3(7) . . . . ?
P3 C41 C46 C45 179.5(7) . . . . ?
P3 C47 C48 C49 -179.8(7) . . . . ?
P3 C47 C52 C51 -180.0(7) . . . . ?
P4 C53 C54 C55 -175.3(7) . . . . ?
P4 C53 C58 C57 173.5(7) . . . . ?
P4 C59 C60 C61 179.6(7) . . . . ?
P4 C59 C64 C63 -178.5(7) . . . . ?
O7 C65 C66 C67 6.5(15) . . . . ?
O7 C65 C66 C71 -176.9(9) . . . . ?
O8 S3 N3 Pd2 -57.0(5) . . . . ?
O8 S3 N3 C65 114.8(6) . . . . ?
O8 S3 C71 C66 -114.9(7) . . . . ?
O8 S3 C71 C70 61.7(10) . . . . ?
O9 S3 N3 Pd2 72.4(6) . . . . ?
O9 S3 N3 C65 -115.8(7) . . . . ?
O9 S3 C71 C66 115.0(7) . . . . ?
O9 S3 C71 C70 -68.3(10) . . . . ?
O10 C72 C73 C74 3.9(16) . . . . ?
O10 C72 C73 C78 -176.7(9) . . . . ?
O11 S4 N4 Pd2 -68.8(5) . . . . ?
O11 S4 N4 C72 107.1(7) . . . . ?
O11 S4 C78 C73 -108.2(7) . . . . ?
O11 S4 C78 C77 68.3(11) . . . . ?
O12 S4 N4 Pd2 63.1(6) . . . . ?
O12 S4 N4 C72 -121.0(7) . . . . ?
O12 S4 C78 C73 120.9(7) . . . . ?
O12 S4 C78 C77 -62.5(11) . . . . ?
N3 S3 C71 C66 0.0(7) . . . . ?
N3 S3 C71 C70 176.6(9) . . . . ?
N3 C65 C66 C67 -176.6(8) . . . . ?
N3 C65 C66 C71 -0.1(11) . . . . ?
N4 S4 C78 C73 6.3(7) . . . . ?
N4 S4 C78 C77 -177.2(10) . . . . ?
N4 C72 C73 C74 -177.4(9) . . . . ?
N4 C72 C73 C78 2.0(11) . . . . ?
C40 P3 C41 C42 -4.6(8) . . . . ?
C40 P3 C41 C46 178.2(6) . . . . ?
C40 P3 C47 C48 -111.7(8) . . . . ?
C40 P3 C47 C52 69.8(8) . . . . ?
C40 P4 C53 C54 -170.6(8) . . . . ?
C40 P4 C53 C58 15.7(10) . . . . ?
C40 P4 C59 C60 -72.4(8) . . . . ?
C40 P4 C59 C64 107.7(8) . . . . ?
C41 P3 C40 P4 -142.3(3) . . . . ?
C41 P3 C47 C48 129.1(8) . . . . ?
C41 P3 C47 C52 -49.5(8) . . . . ?
C41 C42 C43 C44 -1.0(14) . . . . ?
C42 C41 C46 C45 2.2(13) . . . . ?
C42 C43 C44 C45 0.1(15) . . . . ?
C43 C44 C45 C46 2.0(15) . . . . ?
C44 C45 C46 C41 -3.1(15) . . . . ?
C46 C41 C42 C43 -0.1(13) . . . . ?
C47 P3 C40 P4 103.2(4) . . . . ?
C47 P3 C41 C42 112.6(7) . . . . ?
C47 P3 C41 C46 -64.6(7) . . . . ?
C47 C48 C49 C50 0.4(15) . . . . ?
C48 C47 C52 C51 1.4(13) . . . . ?
C48 C49 C50 C51 0.1(17) . . . . ?
C49 C50 C51 C52 0.1(16) . . . . ?
C50 C51 C52 C47 -0.9(15) . . . . ?
C52 C47 C48 C49 -1.2(14) . . . . ?
C53 P4 C40 P3 141.0(4) . . . . ?
C53 P4 C59 C60 44.9(8) . . . . ?
C53 P4 C59 C64 -135.0(8) . . . . ?
C53 C54 C55 C56 1.5(16) . . . . ?
C54 C53 C58 C57 -0.4(14) . . . . ?
C54 C55 C56 C57 -0.1(15) . . . . ?
C55 C56 C57 C58 -1.5(15) . . . . ?
C56 C57 C58 C53 1.8(15) . . . . ?
C58 C53 C54 C55 -1.2(15) . . . . ?
C59 P4 C40 P3 -104.6(4) . . . . ?
C59 P4 C53 C54 73.6(9) . . . . ?
C59 P4 C53 C58 -100.1(9) . . . . ?
C59 C60 C61 C62 0.7(15) . . . . ?
C60 C59 C64 C63 1.5(13) . . . . ?
C60 C61 C62 C63 -2.1(15) . . . . ?
C61 C62 C63 C64 3.1(15) . . . . ?
C62 C63 C64 C59 -2.9(14) . . . . ?
C64 C59 C60 C61 -0.4(13) . . . . ?
C65 C66 C67 C68 174.2(8) . . . . ?
C65 C66 C71 S3 0.1(10) . . . . ?
C65 C66 C71 C70 -176.8(8) . . . . ?
C66 C67 C68 C69 3.1(15) . . . . ?
C67 C66 C71 S3 176.9(7) . . . . ?
C67 C66 C71 C70 0.0(15) . . . . ?
C67 C68 C69 C70 -1.8(17) . . . . ?
C68 C69 C70 C71 -0.5(16) . . . . ?
C69 C70 C71 S3 -174.8(8) . . . . ?
C69 C70 C71 C66 1.4(15) . . . . ?
C71 S3 N3 Pd2 -171.7(5) . . . . ?
C71 S3 N3 C65 0.0(7) . . . . ?
C71 C66 C67 C68 -2.2(13) . . . . ?
C72 C73 C74 C75 -179.7(10) . . . . ?
C72 C73 C78 S4 -5.6(10) . . . . ?
C72 C73 C78 C77 177.6(9) . . . . ?
C73 C74 C75 C76 1.4(18) . . . . ?
C74 C73 C78 S4 173.9(8) . . . . ?
C74 C73 C78 C77 -2.9(16) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C77 C78 S4 -173.8(9) . . . . ?
C76 C77 C78 C73 2.3(17) . . . . ?
C78 S4 N4 Pd2 178.8(5) . . . . ?
C78 S4 N4 C72 -5.3(7) . . . . ?
C78 C73 C74 C75 0.9(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 112.6 23.9 CH3CH2OH
2 -0.072 0.162 0.518 20.5 0.0 ?
3 0.072 0.838 0.482 20.5 0.0 ?
4 0.230 0.514 0.217 14.5 2.8 ?
5 0.270 0.014 0.283 14.5 2.9 ?
6 0.428 0.338 0.018 20.5 0.0 ?
7 0.500 0.500 0.500 112.6 23.9 CH3CH2OH
8 0.572 0.662 -0.018 20.5 0.0 ?
9 0.730 -0.014 0.717 14.5 3.4 ?
10 0.770 0.486 0.783 14.5 3.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.070
_oxdiff_exptl_absorpt_empirical_full_min 0.892
