# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_lw069_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1972236'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 O2 P2 Pt S2'
_chemical_formula_sum            'C35 H32 O2 P2 Pt S2'
_chemical_formula_weight         805.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4938(4)
_cell_length_b                   12.8694(4)
_cell_length_c                   21.4788(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3177.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.544
_cell_measurement_theta_min      3.041
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.6486.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.241
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36129
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                6868
_reflns_number_total             7216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 2868 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.018
_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)+(0.0191P)²+2.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C12A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C13 \\sim C13A \\sim C17 \\sim C17A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C14 \\sim C14A \\sim C16 \\sim C16A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C15A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Same fragment restrains
{C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12A, C13A, C14A, C15A, C16A, C17A}
4. Others
 Fixed Sof: C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5) C17(0.5) H17(0.5) C12A(0.5) C13A(0.5) H13A(0.5) C14A(0.5)
 H14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C31(H31), C22(H22), C23(H23), C19(H19), C2(H2), C35(H35), C33(H33),
 C34(H34), C21(H21), C32(H32), C5(H5), C29(H29), C20(H20), C26(H26), C27(H27),
 C28(H28), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A)
5.c Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C17), C12A(C13A,C14A,C15A,C16A,C17A)
;
_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 0.30048(2) 0.54509(2) 0.34215(2) 0.02377(6) Uani 1 1 d . . . . .
S1 S 0.12362(12) 0.51350(12) 0.39030(7) 0.0347(3) Uani 1 1 d . . . . .
P2 P 0.45919(12) 0.58703(11) 0.28579(6) 0.0268(3) Uani 1 1 d . . . . .
P1 P 0.26845(11) 0.71743(11) 0.34861(7) 0.0314(3) Uani 1 1 d . . . . .
S2 S 0.33373(11) 0.36747(11) 0.34160(8) 0.0367(3) Uani 1 1 d . . . . .
C30 C 0.6008(5) 0.5283(5) 0.2992(2) 0.0339(12) Uani 1 1 d . . . . .
C25 C 0.3722(6) 0.4819(5) 0.1835(3) 0.0399(15) Uani 1 1 d . . . . .
H25 H 0.344460 0.433594 0.213496 0.048 Uiso 1 1 calc R . . . .
C1 C 0.1190(5) 0.3820(5) 0.3994(3) 0.0365(13) Uani 1 1 d . . . . .
C11 C 0.4875(5) 0.7264(5) 0.2965(3) 0.0387(13) Uani 1 1 d . . . . .
H11A H 0.529334 0.738106 0.336183 0.046 Uiso 1 1 calc R . . . .
H11B H 0.536296 0.752886 0.262037 0.046 Uiso 1 1 calc R . . . .
O2 O 0.1036(5) 0.0603(4) 0.4246(2) 0.0644(14) Uani 1 1 d . . . . .
C6 C 0.2086(6) 0.3171(5) 0.3806(3) 0.0364(12) Uani 1 1 d . . . . .
C24 C 0.4317(5) 0.5694(4) 0.2031(2) 0.0300(12) Uani 1 1 d . . . . .
C31 C 0.6167(4) 0.4541(5) 0.3446(3) 0.0418(12) Uani 1 1 d . . . . .
H31 H 0.553267 0.432036 0.369700 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1280(5) 0.7639(5) 0.3220(3) 0.0330(12) Uani 1 1 d . . . . .
C22 C -0.0255(7) 0.7527(6) 0.2468(4) 0.058(2) Uani 1 1 d . . . . .
H22 H -0.060446 0.719201 0.212149 0.070 Uiso 1 1 calc R . . . .
C23 C 0.0756(6) 0.7129(6) 0.2722(4) 0.0554(19) Uani 1 1 d . . . . .
H23 H 0.109170 0.651235 0.255704 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0771(5) 0.8520(5) 0.3459(3) 0.0420(13) Uani 1 1 d . . . . .
H19 H 0.112291 0.887349 0.379838 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3713(5) 0.7829(5) 0.2974(4) 0.0474(16) Uani 1 1 d . . . . .
H10A H 0.339080 0.785582 0.254722 0.057 Uiso 1 1 calc R . . . .
H10B H 0.383054 0.855121 0.311955 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0207(6) 0.3355(6) 0.4261(3) 0.0503(17) Uani 1 1 d . . . . .
H2 H -0.041521 0.378777 0.439256 0.060 Uiso 1 1 calc R . . . .
C35 C 0.6952(6) 0.5598(5) 0.2632(3) 0.0493(15) Uani 1 1 d . . . . .
H35 H 0.684696 0.610896 0.231767 0.059 Uiso 1 1 calc R . . . .
C33 C 0.8197(5) 0.4439(7) 0.3178(3) 0.0526(18) Uani 1 1 d . . . . .
H33 H 0.894778 0.415051 0.324408 0.063 Uiso 1 1 calc R . . . .
C34 C 0.8035(6) 0.5173(6) 0.2730(4) 0.0575(19) Uani 1 1 d . . . . .
H34 H 0.867482 0.539381 0.248249 0.069 Uiso 1 1 calc R . . . .
C21 C -0.0754(6) 0.8396(7) 0.2713(3) 0.0545(19) Uani 1 1 d . . . . .
H21 H -0.145587 0.865679 0.253912 0.065 Uiso 1 1 calc R . . . .
C32 C 0.7277(6) 0.4118(6) 0.3533(3) 0.0549(18) Uani 1 1 d . . . . .
H32 H 0.739219 0.360092 0.384299 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2033(7) 0.2098(5) 0.3925(3) 0.0418(13) Uani 1 1 d . . . . .
H5 H 0.267655 0.166812 0.382268 0.050 Uiso 1 1 calc R . . . .
C29 C 0.4679(7) 0.6397(6) 0.1575(4) 0.0604(19) Uani 1 1 d . . . . .
H29 H 0.506906 0.701682 0.169472 0.073 Uiso 1 1 calc R . . . .
C8 C -0.0593(10) 0.0162(8) 0.4916(4) 0.090(4) Uani 1 1 d . . . . .
H8A H -0.092244 -0.024334 0.456647 0.108 Uiso 1 1 calc R . . . .
H8B H -0.079106 -0.020208 0.530811 0.108 Uiso 1 1 calc R . . . .
O1 O -0.0972(7) 0.1909(7) 0.4506(5) 0.134(4) Uani 1 1 d . . . . .
C20 C -0.0255(6) 0.8893(7) 0.3203(3) 0.059(2) Uani 1 1 d . . . . .
H20 H -0.061047 0.949737 0.337096 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3526(6) 0.4639(7) 0.1211(3) 0.0533(17) Uani 1 1 d . . . . .
H26 H 0.313575 0.402327 0.108471 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3889(7) 0.5338(8) 0.0770(3) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.373198 0.521973 0.034169 0.080 Uiso 1 1 calc R . . . .
C9 C 0.0691(10) 0.0209(8) 0.4850(4) 0.087(3) Uani 1 1 d . . . . .
H9A H 0.101426 0.066421 0.517907 0.105 Uiso 1 1 calc R . . . .
H9B H 0.101899 -0.049510 0.490859 0.105 Uiso 1 1 calc R . . . .
C4 C 0.1059(7) 0.1666(6) 0.4189(3) 0.0492(17) Uani 1 1 d . . . . .
C28 C 0.4474(9) 0.6201(8) 0.0953(3) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.474776 0.667680 0.064774 0.095 Uiso 1 1 calc R . . . .
C3 C 0.0104(7) 0.2297(7) 0.4341(4) 0.062(2) Uani 1 1 d . . . . .
C7 C -0.1122(11) 0.1207(11) 0.4922(8) 0.134(6) Uani 1 1 d . . . . .
H7A H -0.197298 0.109459 0.494830 0.161 Uiso 1 1 calc R . . . .
H7B H -0.088818 0.152701 0.532214 0.161 Uiso 1 1 calc R . . . .
C12 C 0.3043(10) 0.7818(7) 0.4198(3) 0.027(3) Uani 0.5 1 d D U P A 1
C13 C 0.3362(10) 0.8857(7) 0.4244(4) 0.062(4) Uani 0.5 1 d DG U P A 1
H13 H 0.340815 0.927411 0.387983 0.074 Uiso 0.5 1 calc R . P A 1
C14 C 0.3614(10) 0.9286(6) 0.4822(5) 0.074(5) Uani 0.5 1 d DG U P A 1
H14 H 0.383209 0.999640 0.485354 0.089 Uiso 0.5 1 calc R . P A 1
C15 C 0.3547(10) 0.8676(8) 0.5355(4) 0.055(4) Uani 0.5 1 d DG U P A 1
H15 H 0.371876 0.896957 0.575059 0.066 Uiso 0.5 1 calc R . P A 1
C16 C 0.3228(11) 0.7637(7) 0.5310(4) 0.064(4) Uani 0.5 1 d DG U P A 1
H16 H 0.318149 0.722044 0.567391 0.077 Uiso 0.5 1 calc R . P A 1
C17 C 0.2976(10) 0.7208(5) 0.4731(4) 0.054(3) Uani 0.5 1 d DG U P A 1
H17 H 0.275755 0.649813 0.470020 0.065 Uiso 0.5 1 calc R . P A 1
C12A C 0.2764(9) 0.7576(9) 0.4332(3) 0.037(4) Uani 0.5 1 d D U P A 2
C13A C 0.1842(8) 0.7411(8) 0.4739(4) 0.044(3) Uani 0.5 1 d DG U P A 2
H13A H 0.115119 0.708448 0.459448 0.053 Uiso 0.5 1 calc R . P A 2
C14A C 0.1931(10) 0.7722(8) 0.5356(3) 0.067(4) Uani 0.5 1 d DG U P A 2
H14A H 0.130088 0.760905 0.563451 0.080 Uiso 0.5 1 calc R . P A 2
C15A C 0.2942(11) 0.8199(10) 0.5567(3) 0.078(6) Uani 0.5 1 d DG U P A 2
H15A H 0.300249 0.841245 0.598951 0.094 Uiso 0.5 1 calc R . P A 2
C16A C 0.3864(9) 0.8365(11) 0.5160(5) 0.092(8) Uani 0.5 1 d DG U P A 2
H16A H 0.455444 0.869128 0.530448 0.111 Uiso 0.5 1 calc R . P A 2
C17A C 0.3775(8) 0.8054(11) 0.4543(5) 0.073(5) Uani 0.5 1 d DG U P A 2
H17A H 0.440477 0.816671 0.426443 0.088 Uiso 0.5 1 calc R . P A 2


_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 S1 2.3167(13) . ?
Pt1 P2 2.2549(14) . ?
Pt1 P1 2.2525(14) . ?
Pt1 S2 2.3176(14) . ?
S1 C1 1.704(6) . ?
P2 C30 1.818(6) . ?
P2 C11 1.837(6) . ?
P2 C24 1.819(5) . ?
P1 C18 1.814(6) . ?
P1 C10 1.820(7) . ?
P1 C12 1.788(6) . ?
P1 C12A 1.891(6) . ?
S2 C6 1.786(6) . ?
C30 C31 1.378(8) . ?
C30 C35 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(8) . ?
C25 C26 1.380(8) . ?
C1 C6 1.386(8) . ?
C1 C2 1.401(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.521(8) . ?
O2 C9 1.449(9) . ?
O2 C4 1.374(9) . ?
C6 C5 1.406(8) . ?
C24 C29 1.396(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(8) . ?
C18 C23 1.393(9) . ?
C18 C19 1.374(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(9) . ?
C22 C21 1.362(11) . ?
C23 H23 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.387(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(11) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.362(11) . ?
C33 C32 1.369(10) . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.359(11) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.372(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.483(14) . ?
C8 C7 1.475(16) . ?
O1 C3 1.381(10) . ?
O1 C7 1.282(14) . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.371(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C3 1.404(11) . ?
C28 H28 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 88.50(5) . . ?
P2 Pt1 S1 172.54(5) . . ?
P2 Pt1 S2 95.74(5) . . ?
P1 Pt1 S1 90.11(5) . . ?
P1 Pt1 P2 85.96(5) . . ?
P1 Pt1 S2 176.76(7) . . ?
C1 S1 Pt1 104.7(2) . . ?
C30 P2 Pt1 122.7(2) . . ?
C30 P2 C11 103.1(3) . . ?
C30 P2 C24 105.0(2) . . ?
C11 P2 Pt1 108.0(2) . . ?
C24 P2 Pt1 110.74(18) . . ?
C24 P2 C11 106.0(3) . . ?
C18 P1 Pt1 116.8(2) . . ?
C18 P1 C10 103.6(3) . . ?
C18 P1 C12A 104.8(4) . . ?
C10 P1 Pt1 108.2(2) . . ?
C10 P1 C12A 115.0(4) . . ?
C12 P1 Pt1 118.1(3) . . ?
C12 P1 C18 108.8(4) . . ?
C12 P1 C10 98.8(4) . . ?
C12A P1 Pt1 108.7(4) . . ?
C6 S2 Pt1 102.9(2) . . ?
C31 C30 P2 121.3(4) . . ?
C31 C30 C35 119.5(5) . . ?
C35 C30 P2 119.3(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C6 C1 S1 122.8(5) . . ?
C6 C1 C2 117.4(6) . . ?
C2 C1 S1 119.8(5) . . ?
P2 C11 H11A 110.0 . . ?
P2 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 P2 108.2(4) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C4 O2 C9 115.7(6) . . ?
C1 C6 S2 121.1(5) . . ?
C1 C6 C5 120.4(6) . . ?
C5 C6 S2 118.5(5) . . ?
C25 C24 P2 118.9(4) . . ?
C25 C24 C29 117.6(5) . . ?
C29 C24 P2 123.5(5) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C23 C18 P1 118.1(5) . . ?
C19 C18 P1 122.2(4) . . ?
C19 C18 C23 119.5(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(7) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.4(7) . . ?
C22 C23 H23 120.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
C11 C10 P1 110.9(5) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 H2 118.5 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(6) . . ?
C34 C35 H35 119.8 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.9(6) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 111.9(9) . . ?
C7 O1 C3 123.7(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
O2 C9 C8 111.8(8) . . ?
O2 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O2 C4 C3 122.7(7) . . ?
C5 C4 O2 117.1(7) . . ?
C5 C4 C3 120.0(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(7) . . ?
C27 C28 H28 119.5 . . ?
C2 C3 O1 117.9(8) . . ?
C2 C3 C4 118.3(7) . . ?
O1 C3 C4 123.5(8) . . ?
C8 C7 H7A 106.0 . . ?
C8 C7 H7B 106.0 . . ?
O1 C7 C8 125.5(11) . . ?
O1 C7 H7A 106.0 . . ?
O1 C7 H7B 106.0 . . ?
H7A C7 H7B 106.3 . . ?
C13 C12 P1 124.5(5) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 P1 115.5(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C13A C12A P1 121.7(5) . . ?
C13A C12A C17A 120.0 . . ?
C17A C12A P1 118.3(5) . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?

_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_lw067_1_p21_c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972237'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 O2 P2 Pt S2'
_chemical_formula_sum            'C36 H36 O2 P2 Pt S2'
_chemical_formula_weight         821.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1612(5)
_cell_length_b                   13.3852(5)
_cell_length_c                   23.7430(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.925(2)
_cell_angle_gamma                90
_cell_volume                     3850.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    3.863
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_T_max  9.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2016/2 Bruker AXS Madison WI USA
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85346
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7914
_reflns_number_gt                6957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
structure solved by intrinsic phasing. Two regions of poorly resolved
electron density located in voids. bond lengths suggested some part
occupancy CH2Cl2 and maybe a water molecule. These were treated with a 
solvent mask (SQUEEZE) and refinement proceeded smoothly thereafter.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+5.0081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7914
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.36714(2) 0.17326(2) 0.70634(2) 0.02107(3) Uani 1 1 d . . . . .
S1 S 0.39827(6) 0.25454(5) 0.62360(3) 0.03048(15) Uani 1 1 d . . . . .
S2 S 0.27459(5) 0.31255(5) 0.73448(3) 0.02479(13) Uani 1 1 d . . . . .
C1 C 0.3338(2) 0.37090(18) 0.62984(10) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.3381(2) 0.44001(19) 0.58535(11) 0.0273(6) Uani 1 1 d . . . . .
H2 H 0.375764 0.422785 0.553292 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2885(2) 0.53203(19) 0.58765(11) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.2333(2) 0.55730(19) 0.63581(12) 0.0309(6) Uani 1 1 d . . . . .
C5 C 0.2312(2) 0.49080(19) 0.67987(11) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.195937 0.509030 0.712530 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2807(2) 0.39617(18) 0.67718(10) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.28615(17) 0.60302(13) 0.54562(8) 0.0348(5) Uani 1 1 d . . . . .
C7 C 0.3452(3) 0.5798(2) 0.49768(11) 0.0351(7) Uani 1 1 d . . . . .
H7A H 0.316171 0.517578 0.479437 0.042 Uiso 1 1 calc R U . . .
H7B H 0.424548 0.570357 0.509469 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3293(3) 0.6667(2) 0.45701(12) 0.0416(8) Uani 1 1 d . . . . .
H8A H 0.250794 0.673618 0.444517 0.062 Uiso 1 1 calc R U . . .
H8B H 0.371100 0.654449 0.424173 0.062 Uiso 1 1 calc R U . . .
H8C H 0.355877 0.728195 0.475985 0.062 Uiso 1 1 calc R U . . .
O2 O 0.1832(2) 0.64957(15) 0.63419(9) 0.0461(6) Uani 1 1 d . . . . .
C9 C 0.0948(3) 0.6630(2) 0.67093(15) 0.0503(9) Uani 1 1 d . . . . .
H9A H 0.126100 0.672009 0.710490 0.060 Uiso 1 1 calc R U . . .
H9B H 0.046661 0.603267 0.669230 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0298(3) 0.7526(3) 0.65191(17) 0.0601(10) Uani 1 1 d . . . . .
H10A H 0.078039 0.811285 0.653570 0.090 Uiso 1 1 calc R U . . .
H10B H -0.029738 0.762890 0.676647 0.090 Uiso 1 1 calc R U . . .
H10C H -0.001991 0.742581 0.612971 0.090 Uiso 1 1 calc R U . . .
P1 P 0.45153(5) 0.03305(5) 0.67946(3) 0.02166(13) Uani 1 1 d . . . . .
P2 P 0.34585(5) 0.08963(5) 0.78680(3) 0.02136(13) Uani 1 1 d . . . . .
C11 C 0.4498(2) -0.06174(19) 0.73570(11) 0.0258(5) Uani 1 1 d . . . . .
H11A H 0.382501 -0.103263 0.729655 0.031 Uiso 1 1 calc R U . . .
H11B H 0.514976 -0.105963 0.735067 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4519(2) -0.00792(19) 0.79287(10) 0.0255(5) Uani 1 1 d . . . . .
H12A H 0.525399 0.022158 0.802669 0.031 Uiso 1 1 calc R U . . .
H12B H 0.436534 -0.055874 0.822963 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5956(2) 0.0466(2) 0.66585(11) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.6532(2) -0.0341(2) 0.64601(11) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.617314 -0.096779 0.640149 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7627(3) -0.0237(3) 0.63474(14) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.801865 -0.078979 0.621329 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8139(3) 0.0669(4) 0.64306(17) 0.0671(13) Uani 1 1 d . . . . .
H16 H 0.888352 0.074539 0.634634 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7588(3) 0.1464(3) 0.6634(2) 0.0701(13) Uani 1 1 d . . . . .
H17 H 0.795877 0.208363 0.669580 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6484(3) 0.1376(2) 0.67516(16) 0.0489(9) Uani 1 1 d . . . . .
H18 H 0.610386 0.192990 0.689269 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3850(2) -0.02293(19) 0.61553(10) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.3048(3) -0.0967(2) 0.61658(13) 0.0437(8) Uani 1 1 d . . . . .
H20 H 0.288619 -0.124920 0.651644 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2481(3) -0.1293(3) 0.56679(15) 0.0566(10) Uani 1 1 d . . . . .
H21 H 0.194328 -0.180594 0.567876 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2694(3) -0.0879(2) 0.51591(13) 0.0420(7) Uani 1 1 d . . . . .
H22 H 0.228876 -0.109170 0.482043 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3494(2) -0.0158(2) 0.51405(12) 0.0347(6) Uani 1 1 d . . . . .
H23 H 0.364701 0.012405 0.478833 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4080(2) 0.0160(2) 0.56359(11) 0.0292(6) Uani 1 1 d . . . . .
H24 H 0.464353 0.064812 0.561958 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2173(2) 0.02046(19) 0.78677(11) 0.0260(5) Uani 1 1 d . . . . .
C26 C 0.1385(2) 0.0273(2) 0.74197(13) 0.0394(7) Uani 1 1 d . . . . .
H26 H 0.148510 0.071757 0.711657 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0439(3) -0.0315(3) 0.74120(16) 0.0529(9) Uani 1 1 d . . . . .
H27 H -0.009830 -0.027219 0.709793 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0267(3) -0.0945(2) 0.78422(16) 0.0488(9) Uani 1 1 d . . . . .
H28 H -0.038296 -0.134122 0.782850 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1044(3) -0.1006(2) 0.83012(17) 0.0503(9) Uani 1 1 d . . . . .
H29 H 0.092504 -0.144003 0.860682 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1996(3) -0.0436(2) 0.83159(14) 0.0431(8) Uani 1 1 d . . . . .
H30 H 0.253032 -0.048000 0.863128 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3618(2) 0.15559(19) 0.85348(11) 0.0295(6) Uani 1 1 d . . . . .
C32 C 0.4656(3) 0.1916(2) 0.87264(13) 0.0418(7) Uani 1 1 d . . . . .
H32 H 0.526087 0.182716 0.850321 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4812(4) 0.2405(2) 0.92411(15) 0.0597(11) Uani 1 1 d . . . . .
H33 H 0.552138 0.265262 0.936897 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3942(5) 0.2532(3) 0.95678(14) 0.0731(15) Uani 1 1 d . . . . .
H34 H 0.405538 0.285092 0.992553 0.088 Uiso 1 1 calc R U . . .
C35 C 0.2924(4) 0.2203(3) 0.93794(16) 0.0722(13) Uani 1 1 d . . . . .
H35 H 0.232339 0.230331 0.960390 0.087 Uiso 1 1 calc R U . . .
C36 C 0.2746(3) 0.1718(3) 0.88589(13) 0.0491(8) Uani 1 1 d . . . . .
H36 H 0.202551 0.150023 0.872810 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2481(6) . ?
Pt1 P1 2.2573(6) . ?
Pt1 S1 2.3052(6) . ?
Pt1 S2 2.3061(6) . ?
S1 C1 1.756(3) . ?
S2 C6 1.768(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.408(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 O1 1.377(3) . ?
C3 C4 1.415(4) . ?
C4 O2 1.377(3) . ?
C4 C5 1.375(4) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
O1 C7 1.431(3) . ?
C7 C8 1.513(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O2 C9 1.452(4) . ?
C9 C10 1.485(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P1 C13 1.818(3) . ?
P1 C19 1.819(3) . ?
P1 C11 1.843(2) . ?
P2 C31 1.809(3) . ?
P2 C25 1.817(3) . ?
P2 C12 1.832(3) . ?
C11 C12 1.535(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.386(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.355(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.379(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.353(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 85.10(2) . . ?
P2 Pt1 S1 176.80(2) . . ?
P1 Pt1 S1 92.26(2) . . ?
P2 Pt1 S2 93.54(2) . . ?
P1 Pt1 S2 177.62(2) . . ?
S1 Pt1 S2 89.16(2) . . ?
C1 S1 Pt1 103.86(9) . . ?
C6 S2 Pt1 103.60(8) . . ?
C6 C1 C2 119.9(2) . . ?
C6 C1 S1 121.85(19) . . ?
C2 C1 S1 118.27(19) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O1 C3 C2 124.8(2) . . ?
O1 C3 C4 116.0(2) . . ?
C2 C3 C4 119.1(2) . . ?
O2 C4 C5 124.4(2) . . ?
O2 C4 C3 115.6(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 S2 121.53(19) . . ?
C5 C6 S2 119.27(19) . . ?
C3 O1 C7 116.5(2) . . ?
O1 C7 C8 107.2(2) . . ?
O1 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 O2 C9 116.3(2) . . ?
O2 C9 C10 108.7(3) . . ?
O2 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 P1 C19 105.03(12) . . ?
C13 P1 C11 105.55(12) . . ?
C19 P1 C11 106.81(12) . . ?
C13 P1 Pt1 115.85(9) . . ?
C19 P1 Pt1 113.45(8) . . ?
C11 P1 Pt1 109.50(8) . . ?
C31 P2 C25 106.05(13) . . ?
C31 P2 C12 104.91(12) . . ?
C25 P2 C12 103.67(12) . . ?
C31 P2 Pt1 119.30(9) . . ?
C25 P2 Pt1 114.54(9) . . ?
C12 P2 Pt1 106.87(8) . . ?
C12 C11 P1 108.50(17) . . ?
C12 C11 H11A 110.0 . . ?
P1 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
P1 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 P2 107.88(17) . . ?
C11 C12 H12A 110.1 . . ?
P2 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
P2 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C18 C13 C14 119.8(3) . . ?
C18 C13 P1 120.0(2) . . ?
C14 C13 P1 120.2(2) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C24 C19 C20 118.5(2) . . ?
C24 C19 P1 118.5(2) . . ?
C20 C19 P1 122.7(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 119.2(3) . . ?
C26 C25 P2 120.7(2) . . ?
C30 C25 P2 120.1(2) . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 118.8(3) . . ?
C36 C31 P2 122.4(2) . . ?
C32 C31 P2 118.8(2) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.073




####################################################################### 
# 
# 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_LW071_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1972238'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 O2 P2 Pt S2, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C34.50 H31 Cl O2 P2 Pt S2'
_chemical_formula_weight         834.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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'

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

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

_cell_length_a                   17.8196(7)
_cell_length_b                   20.1432(10)
_cell_length_c                   17.8701(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.049(2)
_cell_angle_gamma                90
_cell_volume                     6410.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    4.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2016/2 Bruker AXS Madison WI, USA.
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96564
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12897
_reflns_number_gt                9277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+77.2203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12897
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.57402(2) 0.72531(2) 0.80104(2) 0.01638(8) Uani 1 1 d . . . . .
S11 S 0.55821(12) 0.65657(10) 0.90305(11) 0.0209(4) Uani 1 1 d . . . . .
S12 S 0.54063(12) 0.81454(10) 0.87373(12) 0.0225(5) Uani 1 1 d . . . . .
P11 P 0.61893(12) 0.64214(10) 0.72932(12) 0.0183(4) Uani 1 1 d . . . . .
P12 P 0.59198(12) 0.79019(10) 0.70021(11) 0.0181(4) Uani 1 1 d . . . . .
O11 O 0.4883(4) 0.8392(3) 1.1515(3) 0.0391(17) Uani 1 1 d . . . . .
O12 O 0.4981(4) 0.6976(3) 1.1756(3) 0.0334(15) Uani 1 1 d . . . . .
C11 C 0.5368(4) 0.7115(4) 0.9761(4) 0.0182(17) Uani 1 1 d . . . . .
C12 C 0.5297(4) 0.7796(4) 0.9633(4) 0.0210(18) Uani 1 1 d . . . . .
C13 C 0.5135(5) 0.8213(4) 1.0237(5) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.509792 0.867851 1.016095 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5031(5) 0.7951(4) 1.0937(5) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.5083(5) 0.7272(5) 1.1060(5) 0.0268(19) Uani 1 1 d . . . . .
C16 C 0.5250(4) 0.6861(5) 1.0471(4) 0.0248(19) Uani 1 1 d . . . . .
H16 H 0.528639 0.639537 1.055224 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5063(7) 0.8102(6) 1.2235(6) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.561489 0.807108 1.230697 0.070 Uiso 1 1 calc R U . . .
H17B H 0.487240 0.839318 1.263215 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4740(6) 0.7452(5) 1.2304(5) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.418665 0.749216 1.226001 0.048 Uiso 1 1 calc R U . . .
H18B H 0.487063 0.727821 1.281010 0.048 Uiso 1 1 calc R U . . .
C101 C 0.7077(4) 0.6089(4) 0.7660(4) 0.0191(18) Uani 1 1 d . . . . .
C102 C 0.7244(5) 0.5419(5) 0.7680(5) 0.029(2) Uani 1 1 d . . . . .
H102 H 0.687189 0.510058 0.754016 0.035 Uiso 1 1 calc R U . . .
C103 C 0.7968(5) 0.5214(5) 0.7911(5) 0.033(2) Uani 1 1 d . . . . .
H103 H 0.808637 0.475452 0.792575 0.039 Uiso 1 1 calc R U . . .
C104 C 0.8506(5) 0.5671(5) 0.8114(5) 0.035(2) Uani 1 1 d . . . . .
H104 H 0.899776 0.552805 0.826164 0.042 Uiso 1 1 calc R U . . .
C105 C 0.8335(5) 0.6340(5) 0.8104(5) 0.035(2) Uani 1 1 d . . . . .
H105 H 0.870810 0.665529 0.825211 0.043 Uiso 1 1 calc R U . . .
C106 C 0.7630(5) 0.6550(5) 0.7883(5) 0.032(2) Uani 1 1 d . . . . .
H106 H 0.751618 0.701077 0.787986 0.039 Uiso 1 1 calc R U . . .
C111 C 0.5588(4) 0.5709(4) 0.7101(4) 0.0198(18) Uani 1 1 d . . . . .
C112 C 0.5389(5) 0.5503(5) 0.6382(5) 0.037(2) Uani 1 1 d . . . . .
H112 H 0.555456 0.574165 0.595999 0.045 Uiso 1 1 calc R U . . .
C113 C 0.4937(6) 0.4936(5) 0.6287(6) 0.047(3) Uani 1 1 d . . . . .
H113 H 0.480307 0.478890 0.579473 0.057 Uiso 1 1 calc R U . . .
C114 C 0.4686(6) 0.4593(5) 0.6886(7) 0.050(3) Uani 1 1 d . . . . .
H114 H 0.436943 0.421797 0.681315 0.060 Uiso 1 1 calc R U . . .
C115 C 0.4896(6) 0.4795(5) 0.7596(6) 0.040(3) Uani 1 1 d . . . . .
H115 H 0.473281 0.454996 0.801393 0.048 Uiso 1 1 calc R U . . .
C116 C 0.5333(5) 0.5342(4) 0.7709(5) 0.028(2) Uani 1 1 d . . . . .
H116 H 0.546790 0.547697 0.820575 0.033 Uiso 1 1 calc R U . . .
C121 C 0.6847(4) 0.8274(4) 0.7058(4) 0.0187(17) Uani 1 1 d . . . . .
C122 C 0.7168(5) 0.8432(4) 0.7756(5) 0.0241(19) Uani 1 1 d . . . . .
H122 H 0.687756 0.838648 0.818906 0.029 Uiso 1 1 calc R U . . .
C123 C 0.7904(5) 0.8653(4) 0.7834(5) 0.029(2) Uani 1 1 d . . . . .
H123 H 0.811765 0.875379 0.831580 0.035 Uiso 1 1 calc R U . . .
C124 C 0.8324(5) 0.8727(5) 0.7202(6) 0.035(2) Uani 1 1 d . . . . .
H124 H 0.882806 0.887826 0.725261 0.042 Uiso 1 1 calc R U . . .
C125 C 0.8024(5) 0.8585(5) 0.6507(6) 0.037(2) Uani 1 1 d . . . . .
H125 H 0.832143 0.863303 0.607963 0.044 Uiso 1 1 calc R U . . .
C126 C 0.7278(5) 0.8368(4) 0.6423(5) 0.027(2) Uani 1 1 d . . . . .
H126 H 0.706475 0.828488 0.593735 0.032 Uiso 1 1 calc R U . . .
C131 C 0.5229(5) 0.8525(4) 0.6724(4) 0.0229(19) Uani 1 1 d . . . . .
C132 C 0.5427(5) 0.9096(4) 0.6339(5) 0.031(2) Uani 1 1 d . . . . .
H132 H 0.593711 0.919468 0.624759 0.037 Uiso 1 1 calc R U . . .
C133 C 0.4845(6) 0.9522(5) 0.6091(5) 0.041(3) Uani 1 1 d . . . . .
H133 H 0.496286 0.991519 0.582544 0.050 Uiso 1 1 calc R U . . .
C134 C 0.4108(7) 0.9379(6) 0.6227(6) 0.048(3) Uani 1 1 d . . . . .
H134 H 0.372131 0.967323 0.605752 0.057 Uiso 1 1 calc R U . . .
C135 C 0.3928(6) 0.8810(6) 0.6606(6) 0.043(3) Uani 1 1 d . . . . .
H135 H 0.341633 0.871261 0.669288 0.051 Uiso 1 1 calc R U . . .
C136 C 0.4481(5) 0.8378(5) 0.6862(5) 0.034(2) Uani 1 1 d . . . . .
H136 H 0.435426 0.798757 0.712758 0.040 Uiso 1 1 calc R U . . .
C141 C 0.6443(4) 0.6769(4) 0.6385(5) 0.0230(19) Uani 1 1 d . . . . .
H14A H 0.697349 0.691685 0.641012 0.028 Uiso 1 1 calc R U . . .
H14B H 0.638874 0.642426 0.599146 0.028 Uiso 1 1 calc R U . . .
C142 C 0.5934(5) 0.7352(4) 0.6192(4) 0.0216(18) Uani 1 1 d . . . . .
H14C H 0.542006 0.719271 0.606351 0.026 Uiso 1 1 calc R U . . .
H14D H 0.612349 0.759410 0.575502 0.026 Uiso 1 1 calc R U . . .
Pt2 Pt 0.67081(2) 0.75595(2) 0.41802(2) 0.01575(8) Uani 1 1 d . . . . .
S21 S 0.58183(11) 0.83801(10) 0.43512(12) 0.0231(5) Uani 1 1 d . . . . .
S22 S 0.57797(11) 0.67768(10) 0.43251(12) 0.0230(5) Uani 1 1 d . . . . .
P21 P 0.77236(11) 0.82181(10) 0.39921(11) 0.0180(4) Uani 1 1 d . . . . .
P22 P 0.74953(11) 0.67049(11) 0.39728(11) 0.0185(4) Uani 1 1 d . . . . .
O21 O 0.2985(3) 0.6900(3) 0.4786(4) 0.0374(16) Uani 1 1 d . . . . .
O22 O 0.3048(3) 0.8322(3) 0.4951(4) 0.0391(17) Uani 1 1 d . . . . .
C21 C 0.4986(4) 0.7930(4) 0.4514(4) 0.0208(18) Uani 1 1 d . . . . .
C22 C 0.4968(4) 0.7243(4) 0.4474(4) 0.0212(18) Uani 1 1 d . . . . .
C23 C 0.4286(5) 0.6908(5) 0.4572(5) 0.0255(19) Uani 1 1 d . . . . .
H23 H 0.426896 0.643737 0.453543 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3641(5) 0.7256(5) 0.4720(5) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.3671(5) 0.7944(5) 0.4794(5) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.4333(5) 0.8281(4) 0.4681(5) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.434537 0.875095 0.471743 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2323(5) 0.7314(6) 0.4776(6) 0.048(3) Uani 1 1 d . . . . .
H27A H 0.189854 0.706045 0.497607 0.058 Uiso 1 1 calc R U . . .
H27B H 0.218765 0.744026 0.425339 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2448(6) 0.7915(6) 0.5225(6) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.197937 0.817849 0.522118 0.063 Uiso 1 1 calc R U . . .
H28B H 0.257181 0.778629 0.575015 0.063 Uiso 1 1 calc R U . . .
C201 C 0.7920(5) 0.8985(4) 0.4501(5) 0.0216(18) Uani 1 1 d . . . . .
C202 C 0.7329(5) 0.9377(4) 0.4754(5) 0.026(2) Uani 1 1 d . . . . .
H202 H 0.682428 0.924218 0.465474 0.031 Uiso 1 1 calc R U . . .
C203 C 0.7476(5) 0.9958(4) 0.5146(5) 0.031(2) Uani 1 1 d . . . . .
H203 H 0.707168 1.021931 0.531483 0.038 Uiso 1 1 calc R U . . .
C204 C 0.8208(5) 1.0159(5) 0.5293(5) 0.031(2) Uani 1 1 d . . . . .
H204 H 0.830587 1.055591 0.556563 0.038 Uiso 1 1 calc R U . . .
C205 C 0.8792(5) 0.9787(5) 0.5047(5) 0.035(2) Uani 1 1 d . . . . .
H205 H 0.929411 0.992652 0.514945 0.042 Uiso 1 1 calc R U . . .
C206 C 0.8650(5) 0.9202(5) 0.4646(5) 0.029(2) Uani 1 1 d . . . . .
H206 H 0.905854 0.895062 0.446913 0.035 Uiso 1 1 calc R U . . .
C211 C 0.7795(5) 0.8438(4) 0.3006(4) 0.0212(18) Uani 1 1 d . . . . .
C212 C 0.8474(6) 0.8556(5) 0.2678(5) 0.041(3) Uani 1 1 d . . . . .
H212 H 0.892858 0.852546 0.296991 0.049 Uiso 1 1 calc R U . . .
C213 C 0.8493(7) 0.8719(6) 0.1925(6) 0.053(3) Uani 1 1 d . . . . .
H213 H 0.896118 0.880243 0.170456 0.064 Uiso 1 1 calc R U . . .
C214 C 0.7846(7) 0.8761(6) 0.1501(6) 0.055(3) Uani 1 1 d . . . . .
H214 H 0.786729 0.885417 0.098098 0.066 Uiso 1 1 calc R U . . .
C215 C 0.7154(7) 0.8669(6) 0.1822(5) 0.049(3) Uani 1 1 d . . . . .
H215 H 0.670229 0.871878 0.152895 0.059 Uiso 1 1 calc R U . . .
C216 C 0.7131(6) 0.8503(5) 0.2574(5) 0.036(2) Uani 1 1 d . . . . .
H216 H 0.666085 0.843284 0.279603 0.043 Uiso 1 1 calc R U . . .
C221 C 0.7269(4) 0.6234(4) 0.3120(4) 0.0198(18) Uani 1 1 d . . . . .
C222 C 0.7582(5) 0.5623(4) 0.2989(5) 0.027(2) Uani 1 1 d . . . . .
H222 H 0.790634 0.542390 0.335872 0.032 Uiso 1 1 calc R U . . .
C223 C 0.7423(6) 0.5293(5) 0.2315(5) 0.034(2) Uani 1 1 d . . . . .
H223 H 0.761161 0.485800 0.224004 0.041 Uiso 1 1 calc R U . . .
C224 C 0.6993(5) 0.5600(5) 0.1755(5) 0.036(2) Uani 1 1 d . . . . .
H224 H 0.689943 0.538559 0.128737 0.043 Uiso 1 1 calc R U . . .
C225 C 0.6701(5) 0.6221(5) 0.1887(5) 0.032(2) Uani 1 1 d . . . . .
H225 H 0.640022 0.643044 0.150680 0.038 Uiso 1 1 calc R U . . .
C226 C 0.6835(5) 0.6544(4) 0.2557(5) 0.026(2) Uani 1 1 d . . . . .
H226 H 0.663267 0.697392 0.263555 0.031 Uiso 1 1 calc R U . . .
C231 C 0.7579(5) 0.6099(4) 0.4716(4) 0.0229(19) Uani 1 1 d . . . . .
C232 C 0.7136(5) 0.5527(5) 0.4713(5) 0.032(2) Uani 1 1 d . . . . .
H232 H 0.677808 0.545495 0.431438 0.039 Uiso 1 1 calc R U . . .
C233 C 0.7209(6) 0.5061(5) 0.5287(5) 0.038(2) Uani 1 1 d . . . . .
H233 H 0.691677 0.466701 0.526874 0.046 Uiso 1 1 calc R U . . .
C234 C 0.7713(6) 0.5174(5) 0.5887(5) 0.041(3) Uani 1 1 d . . . . .
H234 H 0.776715 0.485666 0.627827 0.050 Uiso 1 1 calc R U . . .
C235 C 0.8137(5) 0.5753(5) 0.5911(5) 0.035(2) Uani 1 1 d . . . . .
H235 H 0.846981 0.583890 0.632669 0.042 Uiso 1 1 calc R U . . .
C236 C 0.8072(5) 0.6205(4) 0.5326(5) 0.027(2) Uani 1 1 d . . . . .
H236 H 0.837011 0.659618 0.534196 0.032 Uiso 1 1 calc R U . . .
C241 C 0.8552(4) 0.7703(4) 0.4195(5) 0.0226(18) Uani 1 1 d . . . . .
H24A H 0.900235 0.792014 0.399687 0.027 Uiso 1 1 calc R U . . .
H24B H 0.863001 0.765279 0.474308 0.027 Uiso 1 1 calc R U . . .
C242 C 0.8447(4) 0.7024(4) 0.3836(5) 0.0206(18) Uani 1 1 d . . . . .
H24C H 0.881977 0.671026 0.405941 0.025 Uiso 1 1 calc R U . . .
H24D H 0.853505 0.705579 0.329319 0.025 Uiso 1 1 calc R U . . .
C1S C 0.4933(7) -0.0005(6) 0.8811(6) 0.055(3) Uani 1 1 d . . . . .
H1S1 H 0.524428 -0.040756 0.888962 0.066 Uiso 1 1 calc R U . . .
H1S2 H 0.524468 0.038536 0.895134 0.066 Uiso 1 1 calc R U . . .
Cl1S Cl 0.4655(3) 0.0052(2) 0.78676(19) 0.0904(13) Uani 1 1 d . . . . .
Cl2S Cl 0.41685(18) -0.00415(19) 0.93857(17) 0.0698(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 P12 2.258(2) . ?
Pt1 P11 2.272(2) . ?
Pt1 S12 2.308(2) . ?
Pt1 S11 2.314(2) . ?
S11 C11 1.764(8) . ?
S12 C12 1.767(8) . ?
P11 C111 1.816(8) . ?
P11 C101 1.818(8) . ?
P11 C141 1.839(8) . ?
P12 C121 1.814(8) . ?
P12 C131 1.814(8) . ?
P12 C142 1.823(8) . ?
O11 C14 1.393(10) . ?
O11 C17 1.438(12) . ?
O12 C15 1.396(10) . ?
O12 C18 1.446(10) . ?
C11 C16 1.392(11) . ?
C11 C12 1.395(11) . ?
C12 C13 1.405(11) . ?
C13 C14 1.376(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(12) . ?
C15 C16 1.380(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.437(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C101 C102 1.382(11) . ?
C101 C106 1.402(12) . ?
C102 C103 1.403(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.368(13) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.371(13) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.385(12) . ?
C111 C116 1.403(11) . ?
C112 C113 1.404(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.364(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.370(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.361(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.391(11) . ?
C121 C126 1.406(11) . ?
C122 C123 1.388(12) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.364(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.402(13) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.394(12) . ?
C131 C136 1.396(12) . ?
C132 C133 1.405(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.376(15) . ?
C133 H133 0.9500 . ?
C134 C135 1.375(15) . ?
C134 H134 0.9500 . ?
C135 C136 1.380(13) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.517(11) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
Pt2 P22 2.260(2) . ?
Pt2 P21 2.278(2) . ?
Pt2 S22 2.306(2) . ?
Pt2 S21 2.318(2) . ?
S21 C21 1.771(8) . ?
S22 C22 1.754(8) . ?
P21 C201 1.820(8) . ?
P21 C211 1.826(8) . ?
P21 C241 1.831(8) . ?
P22 C231 1.807(8) . ?
P22 C221 1.827(8) . ?
P22 C242 1.838(8) . ?
O21 C24 1.381(10) . ?
O21 C27 1.445(11) . ?
O22 C25 1.383(10) . ?
O22 C28 1.447(12) . ?
C21 C22 1.386(12) . ?
C21 C26 1.402(11) . ?
C22 C23 1.407(11) . ?
C23 C24 1.380(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(13) . ?
C25 C26 1.381(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.465(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C201 C206 1.389(11) . ?
C201 C202 1.403(12) . ?
C202 C203 1.384(12) . ?
C202 H202 0.9500 . ?
C203 C204 1.383(13) . ?
C203 H203 0.9500 . ?
C204 C205 1.366(13) . ?
C204 H204 0.9500 . ?
C205 C206 1.398(12) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C212 1.384(12) . ?
C211 C216 1.395(12) . ?
C212 C213 1.386(13) . ?
C212 H212 0.9500 . ?
C213 C214 1.359(16) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(16) . ?
C214 H214 0.9500 . ?
C215 C216 1.387(12) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.376(11) . ?
C221 C226 1.395(12) . ?
C222 C223 1.395(12) . ?
C222 H222 0.9500 . ?
C223 C224 1.385(14) . ?
C223 H223 0.9500 . ?
C224 C225 1.378(13) . ?
C224 H224 0.9500 . ?
C225 C226 1.376(11) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.390(12) . ?
C231 C232 1.397(12) . ?
C232 C233 1.392(13) . ?
C232 H232 0.9500 . ?
C233 C234 1.393(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.388(14) . ?
C234 H234 0.9500 . ?
C235 C236 1.390(12) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.520(11) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C1S Cl2S 1.736(11) . ?
C1S Cl1S 1.744(12) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P12 Pt1 P11 85.06(7) . . ?
P12 Pt1 S12 92.59(8) . . ?
P11 Pt1 S12 174.09(8) . . ?
P12 Pt1 S11 178.28(8) . . ?
P11 Pt1 S11 93.35(7) . . ?
S12 Pt1 S11 88.94(7) . . ?
C11 S11 Pt1 104.1(3) . . ?
C12 S12 Pt1 103.8(3) . . ?
C111 P11 C101 106.0(4) . . ?
C111 P11 C141 107.2(4) . . ?
C101 P11 C141 102.7(4) . . ?
C111 P11 Pt1 118.2(3) . . ?
C101 P11 Pt1 112.8(3) . . ?
C141 P11 Pt1 108.7(3) . . ?
C121 P12 C131 109.7(4) . . ?
C121 P12 C142 104.8(4) . . ?
C131 P12 C142 103.4(4) . . ?
C121 P12 Pt1 110.5(3) . . ?
C131 P12 Pt1 120.3(3) . . ?
C142 P12 Pt1 106.8(3) . . ?
C14 O11 C17 111.3(8) . . ?
C15 O12 C18 111.8(7) . . ?
C16 C11 C12 119.7(7) . . ?
C16 C11 S11 119.2(6) . . ?
C12 C11 S11 121.1(6) . . ?
C11 C12 C13 118.8(8) . . ?
C11 C12 S12 121.9(6) . . ?
C13 C12 S12 119.3(7) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.7(8) . . ?
C13 C14 O11 117.8(8) . . ?
C15 C14 O11 121.5(8) . . ?
C16 C15 C14 119.1(8) . . ?
C16 C15 O12 117.5(8) . . ?
C14 C15 O12 123.4(8) . . ?
C15 C16 C11 121.2(8) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 O11 111.7(8) . . ?
C18 C17 H17A 109.3 . . ?
O11 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O11 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 O12 114.6(8) . . ?
C17 C18 H18A 108.6 . . ?
O12 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
O12 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C102 C101 C106 119.3(8) . . ?
C102 C101 P11 123.6(7) . . ?
C106 C101 P11 116.9(6) . . ?
C101 C102 C103 119.4(9) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 120.6(9) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 120.0(9) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.3(9) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C101 120.4(9) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C112 C111 C116 118.8(8) . . ?
C112 C111 P11 122.8(7) . . ?
C116 C111 P11 118.4(6) . . ?
C111 C112 C113 118.9(9) . . ?
C111 C112 H112 120.6 . . ?
C113 C112 H112 120.6 . . ?
C114 C113 C112 121.3(10) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 119.4(9) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 120.9(10) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 120.7(9) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C122 C121 C126 118.3(8) . . ?
C122 C121 P12 119.2(6) . . ?
C126 C121 P12 122.3(6) . . ?
C123 C122 C121 121.4(8) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C124 C123 C122 119.2(9) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C125 C124 C123 121.0(9) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 120.1(9) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 119.9(8) . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C132 C131 C136 121.5(8) . . ?
C132 C131 P12 121.6(7) . . ?
C136 C131 P12 116.7(7) . . ?
C131 C132 C133 117.6(9) . . ?
C131 C132 H132 121.2 . . ?
C133 C132 H132 121.2 . . ?
C134 C133 C132 121.0(10) . . ?
C134 C133 H133 119.5 . . ?
C132 C133 H133 119.5 . . ?
C135 C134 C133 120.2(9) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C134 C135 C136 120.8(10) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C135 C136 C131 118.9(10) . . ?
C135 C136 H136 120.5 . . ?
C131 C136 H136 120.5 . . ?
C142 C141 P11 109.3(5) . . ?
C142 C141 H14A 109.8 . . ?
P11 C141 H14A 109.8 . . ?
C142 C141 H14B 109.8 . . ?
P11 C141 H14B 109.8 . . ?
H14A C141 H14B 108.3 . . ?
C141 C142 P12 108.4(5) . . ?
C141 C142 H14C 110.0 . . ?
P12 C142 H14C 110.0 . . ?
C141 C142 H14D 110.0 . . ?
P12 C142 H14D 110.0 . . ?
H14C C142 H14D 108.4 . . ?
P22 Pt2 P21 85.32(8) . . ?
P22 Pt2 S22 87.12(7) . . ?
P21 Pt2 S22 172.39(8) . . ?
P22 Pt2 S21 175.12(8) . . ?
P21 Pt2 S21 98.91(8) . . ?
S22 Pt2 S21 88.62(7) . . ?
C21 S21 Pt2 103.8(3) . . ?
C22 S22 Pt2 104.5(3) . . ?
C201 P21 C211 104.9(4) . . ?
C201 P21 C241 104.1(4) . . ?
C211 P21 C241 104.2(4) . . ?
C201 P21 Pt2 124.0(3) . . ?
C211 P21 Pt2 111.5(3) . . ?
C241 P21 Pt2 106.3(3) . . ?
C231 P22 C221 105.8(4) . . ?
C231 P22 C242 106.3(4) . . ?
C221 P22 C242 104.3(4) . . ?
C231 P22 Pt2 115.5(3) . . ?
C221 P22 Pt2 114.4(3) . . ?
C242 P22 Pt2 109.7(3) . . ?
C24 O21 C27 113.1(8) . . ?
C25 O22 C28 111.4(8) . . ?
C22 C21 C26 119.7(8) . . ?
C22 C21 S21 121.3(6) . . ?
C26 C21 S21 118.9(7) . . ?
C21 C22 C23 119.5(8) . . ?
C21 C22 S22 121.7(6) . . ?
C23 C22 S22 118.8(7) . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 O21 117.7(9) . . ?
C23 C24 C25 119.7(8) . . ?
O21 C24 C25 122.6(8) . . ?
C26 C25 O22 117.0(8) . . ?
C26 C25 C24 120.3(8) . . ?
O22 C25 C24 122.6(8) . . ?
C25 C26 C21 120.2(8) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O21 C27 C28 111.2(8) . . ?
O21 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O21 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O22 C28 C27 112.5(8) . . ?
O22 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
O22 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C206 C201 C202 118.1(8) . . ?
C206 C201 P21 121.5(7) . . ?
C202 C201 P21 120.4(6) . . ?
C203 C202 C201 120.6(8) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
C204 C203 C202 120.2(9) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C205 C204 C203 120.2(9) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C204 C205 C206 120.1(9) . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 C205 120.8(8) . . ?
C201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C212 C211 C216 119.1(8) . . ?
C212 C211 P21 122.8(7) . . ?
C216 C211 P21 118.0(6) . . ?
C211 C212 C213 120.3(10) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C214 C213 C212 120.4(10) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 120.6(10) . . ?
C213 C214 H214 119.7 . . ?
C215 C214 H214 119.7 . . ?
C216 C215 C214 119.3(10) . . ?
C216 C215 H215 120.4 . . ?
C214 C215 H215 120.4 . . ?
C215 C216 C211 120.3(9) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C222 C221 C226 119.7(8) . . ?
C222 C221 P22 121.9(7) . . ?
C226 C221 P22 118.0(6) . . ?
C221 C222 C223 120.1(9) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C224 C223 C222 120.1(9) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C225 C224 C223 118.9(8) . . ?
C225 C224 H224 120.5 . . ?
C223 C224 H224 120.5 . . ?
C226 C225 C224 121.6(9) . . ?
C226 C225 H225 119.2 . . ?
C224 C225 H225 119.2 . . ?
C225 C226 C221 119.3(8) . . ?
C225 C226 H226 120.3 . . ?
C221 C226 H226 120.3 . . ?
C236 C231 C232 118.1(8) . . ?
C236 C231 P22 120.3(7) . . ?
C232 C231 P22 121.5(7) . . ?
C233 C232 C231 120.9(9) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 119.9(10) . . ?
C232 C233 H233 120.1 . . ?
C234 C233 H233 120.1 . . ?
C235 C234 C233 119.7(9) . . ?
C235 C234 H234 120.1 . . ?
C233 C234 H234 120.1 . . ?
C234 C235 C236 119.8(9) . . ?
C234 C235 H235 120.1 . . ?
C236 C235 H235 120.1 . . ?
C235 C236 C231 121.5(9) . . ?
C235 C236 H236 119.3 . . ?
C231 C236 H236 119.3 . . ?
C242 C241 P21 109.9(5) . . ?
C242 C241 H24A 109.7 . . ?
P21 C241 H24A 109.7 . . ?
C242 C241 H24B 109.7 . . ?
P21 C241 H24B 109.7 . . ?
H24A C241 H24B 108.2 . . ?
C241 C242 P22 111.0(5) . . ?
C241 C242 H24C 109.4 . . ?
P22 C242 H24C 109.4 . . ?
C241 C242 H24D 109.4 . . ?
P22 C242 H24D 109.4 . . ?
H24C C242 H24D 108.0 . . ?
Cl2S C1S Cl1S 111.9(7) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?

_refine_diff_density_max         2.409
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_LW098_P21_c_a
_database_code_depnum_ccdc_archive 'CCDC 1972241'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_LW098_P21_c_a       
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From Pt1             4.57 eA-3
RESPONSE: Largest residual electron density peaks located near the Pt atom
;
# Added during the CSD deposition process: Friday 13 December 2019 07:53 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Fe O5 P2 Pt S2, 2.75 (C H2 Cl2)'
_chemical_formula_sum            'C50.75 H51.50 Cl5.50 Fe O5 P2 Pt S2'
_chemical_formula_weight         1313.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.343(2)
_cell_length_b                   19.8358(19)
_cell_length_c                   15.1897(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.082(4)
_cell_angle_gamma                90
_cell_volume                     5404.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.926
_cell_measurement_theta_max      26.378

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.149
_exptl_absorpt_coefficient_mu    3.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.6940.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170329
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11090
_reflns_number_gt                8752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
In the latter stages of refinement four CH2Cl2 lattice solvent molecules
were identified. Two were fully occupancy on general positions. The Uij
for the latter two were unreasonably large. The third CH2Cl2 molecule was
on a general position and refined with sof = 0.5 which gave Uij comparable
to the first two molecules. The final CH2Cl2 molecule was located about
an inversion centre and refined with the asymmetric unit equal to 
C0.25 H0.5 Cl0.5, i.e. a total of 2.75 CH2Cl2 molecules per asymmetric unit.
The two largest residual electron density peaks were then very close to the
Pt atom.[The lattce solvent was also treated using a solvent mask but the
R1 and wR2 values and residual electron denisty were essentially equivalent
to the modelled lattice solvent, so the model explicitly including the
lattice solvent was retained].
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+199.1888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11090
_refine_ls_number_parameters     631
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.61164(2) 0.74607(2) 0.65972(2) 0.01478(11) Uani 1 1 d . . . . .
Fe1 Fe 0.44287(8) 0.88886(7) 0.68121(10) 0.0163(3) Uani 1 1 d . . . . .
S1 S 0.73686(15) 0.73712(13) 0.7262(2) 0.0268(6) Uani 1 1 d . . . . .
S2 S 0.60628(14) 0.62973(11) 0.65327(17) 0.0174(5) Uani 1 1 d . . . . .
P1 P 0.62737(15) 0.85992(13) 0.68335(18) 0.0176(5) Uani 1 1 d . . . . .
P2 P 0.49027(13) 0.74951(12) 0.58292(15) 0.0124(4) Uani 1 1 d . . . . .
O1 O 0.9135(4) 0.5316(4) 0.7958(6) 0.035(2) Uani 1 1 d . . . . .
O2 O 1.0381(5) 0.4698(5) 0.7585(8) 0.051(3) Uani 1 1 d . . . . .
O3 O 1.0403(6) 0.3240(6) 0.7578(7) 0.052(3) Uani 1 1 d . . . . .
O4 O 0.8809(6) 0.3173(6) 0.6928(8) 0.058(3) Uani 1 1 d . . . . .
O5 O 0.8009(5) 0.4433(4) 0.7351(6) 0.0316(19) Uani 1 1 d . . . . .
C1 C 0.7546(6) 0.6486(5) 0.7283(7) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.8273(7) 0.6268(6) 0.7606(8) 0.031(3) Uani 1 1 d . . . . .
H2 H 0.866064 0.658568 0.780496 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8429(6) 0.5578(6) 0.7635(8) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.7859(6) 0.5122(5) 0.7337(7) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.7140(6) 0.5340(5) 0.7015(7) 0.021(2) Uani 1 1 d . . . . .
H5 H 0.675333 0.502288 0.681300 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6978(6) 0.6040(5) 0.6986(7) 0.018(2) Uani 1 1 d . . . . .
C7 C 0.9748(7) 0.5712(7) 0.7859(12) 0.049(4) Uani 1 1 d . . . . .
H7A H 0.977943 0.612444 0.823245 0.059 Uiso 1 1 calc R U . . .
H7B H 0.970472 0.584635 0.722194 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0426(8) 0.5271(8) 0.8170(13) 0.056(4) Uani 1 1 d . . . . .
H8A H 1.088451 0.553045 0.815865 0.067 Uiso 1 1 calc R U . . .
H8B H 1.044593 0.511876 0.879531 0.067 Uiso 1 1 calc R U . . .
C9 C 1.1038(8) 0.4296(8) 0.7799(14) 0.061(5) Uani 1 1 d . . . . .
H9A H 1.114307 0.417182 0.844484 0.073 Uiso 1 1 calc R U . . .
H9B H 1.147052 0.454782 0.767394 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0901(9) 0.3668(8) 0.7220(14) 0.062(5) Uani 1 1 d . . . . .
H10A H 1.067642 0.379144 0.659013 0.074 Uiso 1 1 calc R U . . .
H10B H 1.137727 0.343166 0.722834 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0018(10) 0.2765(9) 0.6923(12) 0.058(4) Uani 1 1 d . . . . .
H11A H 0.988707 0.236099 0.723985 0.070 Uiso 1 1 calc R U . . .
H11B H 1.035651 0.262076 0.652931 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9330(10) 0.3053(9) 0.6360(11) 0.061(5) Uani 1 1 d . . . . .
H12A H 0.944603 0.348002 0.608170 0.073 Uiso 1 1 calc R U . . .
H12B H 0.911532 0.273366 0.587329 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8125(9) 0.3463(9) 0.6460(13) 0.067(5) Uani 1 1 d . . . . .
H13A H 0.771103 0.329131 0.672324 0.080 Uiso 1 1 calc R U . . .
H13B H 0.803094 0.332052 0.582114 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8135(11) 0.4206(8) 0.6505(11) 0.062(5) Uani 1 1 d . . . . .
H14A H 0.862417 0.437410 0.641971 0.074 Uiso 1 1 calc R U . . .
H14B H 0.774455 0.439031 0.601369 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6776(6) 0.8756(5) 0.7996(7) 0.019(2) Uani 1 1 d . . . . .
C16 C 0.6586(6) 0.8363(5) 0.8694(7) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.623029 0.801086 0.855298 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6915(7) 0.8492(6) 0.9569(8) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.677646 0.823123 1.003255 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7449(7) 0.8998(6) 0.9799(8) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.768287 0.907200 1.041034 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7632(7) 0.9389(6) 0.9125(9) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.798854 0.974083 0.927343 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7297(7) 0.9269(5) 0.8230(8) 0.026(2) Uani 1 1 d . . . . .
H20 H 0.742612 0.954191 0.777110 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6801(6) 0.9057(6) 0.6112(7) 0.023(2) Uani 1 1 d . . . . .
C22 C 0.7207(6) 0.8702(7) 0.5573(8) 0.032(3) Uani 1 1 d . . . . .
H22 H 0.723160 0.822412 0.559222 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7577(7) 0.9068(8) 0.5005(9) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.783793 0.883514 0.462009 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7563(8) 0.9771(8) 0.5003(10) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.782311 1.001388 0.462562 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7178(7) 1.0111(7) 0.5539(9) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.717764 1.059023 0.554074 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6786(7) 0.9759(6) 0.6084(8) 0.029(3) Uani 1 1 d . . . . .
H26 H 0.650470 0.999950 0.643963 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4448(6) 0.6688(5) 0.5508(7) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.4704(6) 0.6288(5) 0.4887(7) 0.020(2) Uani 1 1 d . . . . .
H28 H 0.508127 0.644915 0.459773 0.024 Uiso 1 1 calc R U . . .
C29 C 0.4401(6) 0.5646(5) 0.4690(7) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.457229 0.537089 0.426226 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3858(7) 0.5408(6) 0.5108(7) 0.029(3) Uani 1 1 d . . . . .
H30 H 0.366799 0.496510 0.498381 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3587(7) 0.5809(6) 0.5707(8) 0.032(3) Uani 1 1 d . . . . .
H31 H 0.319626 0.564900 0.597621 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3888(6) 0.6453(5) 0.5921(8) 0.024(2) Uani 1 1 d . . . . .
H32 H 0.370993 0.672760 0.634351 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4807(6) 0.7921(5) 0.4731(7) 0.021(2) Uani 1 1 d . . . . .
C34 C 0.5459(6) 0.8127(5) 0.4465(7) 0.022(2) Uani 1 1 d . . . . .
H34 H 0.593333 0.802527 0.483050 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5410(7) 0.8480(5) 0.3665(7) 0.028(3) Uani 1 1 d . . . . .
H35 H 0.585120 0.861234 0.347632 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4721(7) 0.8639(5) 0.3144(7) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.468745 0.889586 0.260963 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4081(7) 0.8422(5) 0.3401(7) 0.029(3) Uani 1 1 d . . . . .
H37 H 0.360628 0.852871 0.304040 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4128(7) 0.8048(5) 0.4190(7) 0.023(2) Uani 1 1 d . . . . .
H38 H 0.368805 0.788225 0.434995 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5478(6) 0.9157(5) 0.6776(7) 0.0179(19) Uani 1 1 d . U . . .
C40 C 0.5263(6) 0.9479(5) 0.7527(7) 0.020(2) Uani 1 1 d . U . . .
H40 H 0.550214 0.942713 0.814126 0.024 Uiso 1 1 calc R U . . .
C41 C 0.4629(6) 0.9890(5) 0.7195(7) 0.023(2) Uani 1 1 d . U . . .
H41 H 0.436791 1.015727 0.754671 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4460(7) 0.9830(5) 0.6245(8) 0.024(2) Uani 1 1 d . U . . .
H42 H 0.405795 1.004990 0.585500 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4985(5) 0.9385(5) 0.5953(6) 0.0148(18) Uani 1 1 d . U . . .
H43 H 0.500522 0.926693 0.535253 0.018 Uiso 1 1 calc R U . . .
C44 C 0.4276(6) 0.7924(5) 0.6414(7) 0.0181(19) Uani 1 1 d . U . . .
C45 C 0.4423(6) 0.7965(5) 0.7389(7) 0.019(2) Uani 1 1 d . U . . .
H45 H 0.482860 0.776175 0.779395 0.023 Uiso 1 1 calc R U . . .
C46 C 0.3850(6) 0.8366(5) 0.7629(7) 0.022(2) Uani 1 1 d . U . . .
H46 H 0.380741 0.847212 0.822637 0.027 Uiso 1 1 calc R U . . .
C47 C 0.3351(6) 0.8582(5) 0.6828(8) 0.023(2) Uani 1 1 d . U . . .
H47 H 0.292269 0.885769 0.679977 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3609(6) 0.8311(5) 0.6074(7) 0.020(2) Uani 1 1 d . U . . .
H48 H 0.338148 0.837453 0.545746 0.024 Uiso 1 1 calc R U . . .
C1S C 0.8858(10) 0.7390(9) 0.5636(11) 0.060(4) Uani 1 1 d . . . . .
H1S1 H 0.896246 0.783305 0.593501 0.072 Uiso 1 1 calc R U . . .
H1S2 H 0.852370 0.713586 0.594995 0.072 Uiso 1 1 calc R U . . .
Cl1S Cl 0.8410(2) 0.7511(2) 0.4490(3) 0.0521(9) Uani 1 1 d . . . . .
Cl2S Cl 0.9693(4) 0.6946(4) 0.5713(4) 0.106(2) Uani 1 1 d . . . . .
C2S C 0.9378(9) 0.1147(9) 0.3979(10) 0.056(4) Uani 1 1 d . . . . .
H2S1 H 0.948371 0.144055 0.349293 0.067 Uiso 1 1 calc R U . . .
H2S2 H 0.922200 0.070031 0.371460 0.067 Uiso 1 1 calc R U . . .
Cl3S Cl 1.0200(3) 0.1056(3) 0.4828(3) 0.0827(15) Uani 1 1 d . . . . .
Cl4S Cl 0.8651(3) 0.1501(3) 0.4423(4) 0.0879(17) Uani 1 1 d . . . . .
C3S C 0.185(2) 0.7047(18) 0.715(3) 0.075(12) Uani 0.5 1 d . . P . .
H3S1 H 0.132947 0.720774 0.699692 0.090 Uiso 0.5 1 calc R U P . .
H3S2 H 0.217660 0.744935 0.719386 0.090 Uiso 0.5 1 calc R U P . .
Cl5S Cl 0.1995(4) 0.6679(4) 0.8228(7) 0.061(2) Uani 0.5 1 d . . P . .
Cl6S Cl 0.1998(8) 0.6591(9) 0.6341(10) 0.137(7) Uani 0.5 1 d . . P . .
C4S C 1.011(5) 1.016(3) 0.953(4) 0.07(2) Uani 0.25 1 d . . P . .
H4S1 H 1.045429 1.054448 0.951732 0.081 Uiso 0.25 1 calc R U P . .
H4S2 H 1.004286 0.993404 0.894294 0.081 Uiso 0.25 1 calc R U P . .
Cl7S Cl 0.9378(8) 1.0457(7) 0.9589(11) 0.117(5) Uani 0.5 1 d . . P . .


_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 P2 2.288(2) . ?
Pt1 P1 2.295(3) . ?
Pt1 S2 2.311(2) . ?
Pt1 S1 2.314(3) . ?
Fe1 C39 2.008(10) . ?
Fe1 C44 2.009(10) . ?
Fe1 C48 2.031(11) . ?
Fe1 C45 2.031(10) . ?
Fe1 C40 2.049(10) . ?
Fe1 C42 2.062(10) . ?
Fe1 C43 2.067(9) . ?
Fe1 C46 2.072(10) . ?
Fe1 C47 2.074(11) . ?
Fe1 C41 2.082(10) . ?
S1 C1 1.784(11) . ?
S2 C6 1.752(10) . ?
P1 C39 1.820(10) . ?
P1 C15 1.839(10) . ?
P1 C21 1.845(10) . ?
P2 C44 1.805(10) . ?
P2 C27 1.824(10) . ?
P2 C33 1.845(10) . ?
O1 C3 1.386(13) . ?
O1 C7 1.405(16) . ?
O2 C9 1.425(16) . ?
O2 C8 1.434(19) . ?
O3 C10 1.435(19) . ?
O3 C11 1.442(19) . ?
O4 C13 1.428(18) . ?
O4 C12 1.436(19) . ?
O5 C4 1.394(13) . ?
O5 C14 1.425(18) . ?
C1 C6 1.370(15) . ?
C1 C2 1.390(16) . ?
C2 C3 1.399(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(16) . ?
C4 C5 1.377(15) . ?
C5 C6 1.418(14) . ?
C5 H5 0.9500 . ?
C7 C8 1.514(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.48(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.392(15) . ?
C15 C16 1.416(14) . ?
C16 C17 1.363(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.394(16) . ?
C21 C22 1.405(17) . ?
C22 C23 1.406(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.388(14) . ?
C27 C32 1.391(15) . ?
C28 C29 1.397(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.364(16) . ?
C33 C34 1.401(15) . ?
C34 C35 1.389(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(15) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.433(14) . ?
C39 C43 1.453(13) . ?
C40 C41 1.423(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.417(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.442(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C48 1.446(14) . ?
C44 C45 1.452(14) . ?
C45 C46 1.426(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.428(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.434(14) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C1S Cl2S 1.749(18) . ?
C1S Cl1S 1.780(18) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.762(18) . ?
C2S Cl3S 1.776(17) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6S 1.60(4) . ?
C3S Cl5S 1.76(4) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S Cl7S 1.48(8) . ?
C4S Cl7S 1.91(6) 3_777 ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 97.32(9) . . ?
P2 Pt1 S2 88.85(9) . . ?
P1 Pt1 S2 172.71(10) . . ?
P2 Pt1 S1 174.70(9) . . ?
P1 Pt1 S1 85.78(10) . . ?
S2 Pt1 S1 88.36(9) . . ?
C39 Fe1 C44 108.6(4) . . ?
C39 Fe1 C48 137.5(4) . . ?
C44 Fe1 C48 41.9(4) . . ?
C39 Fe1 C45 110.0(4) . . ?
C44 Fe1 C45 42.1(4) . . ?
C48 Fe1 C45 70.1(4) . . ?
C39 Fe1 C40 41.3(4) . . ?
C44 Fe1 C40 138.2(4) . . ?
C48 Fe1 C40 178.5(4) . . ?
C45 Fe1 C40 110.9(4) . . ?
C39 Fe1 C42 68.8(4) . . ?
C44 Fe1 C42 138.7(4) . . ?
C48 Fe1 C42 111.2(4) . . ?
C45 Fe1 C42 178.6(5) . . ?
C40 Fe1 C42 67.7(4) . . ?
C39 Fe1 C43 41.7(4) . . ?
C44 Fe1 C43 108.6(4) . . ?
C48 Fe1 C43 109.1(4) . . ?
C45 Fe1 C43 138.5(4) . . ?
C40 Fe1 C43 69.5(4) . . ?
C42 Fe1 C43 40.9(4) . . ?
C39 Fe1 C46 139.7(4) . . ?
C44 Fe1 C46 69.4(4) . . ?
C48 Fe1 C46 68.7(4) . . ?
C45 Fe1 C46 40.6(4) . . ?
C40 Fe1 C46 112.8(4) . . ?
C42 Fe1 C46 140.0(4) . . ?
C43 Fe1 C46 177.6(4) . . ?
C39 Fe1 C47 178.1(4) . . ?
C44 Fe1 C47 69.6(4) . . ?
C48 Fe1 C47 40.9(4) . . ?
C45 Fe1 C47 68.9(4) . . ?
C40 Fe1 C47 140.3(4) . . ?
C42 Fe1 C47 112.3(5) . . ?
C43 Fe1 C47 138.2(4) . . ?
C46 Fe1 C47 40.3(4) . . ?
C39 Fe1 C41 68.9(4) . . ?
C44 Fe1 C41 177.3(4) . . ?
C48 Fe1 C41 139.5(4) . . ?
C45 Fe1 C41 139.2(4) . . ?
C40 Fe1 C41 40.3(4) . . ?
C42 Fe1 C41 40.0(4) . . ?
C43 Fe1 C41 68.9(4) . . ?
C46 Fe1 C41 113.1(4) . . ?
C47 Fe1 C41 112.9(4) . . ?
C1 S1 Pt1 104.1(4) . . ?
C6 S2 Pt1 104.2(3) . . ?
C39 P1 C15 100.3(4) . . ?
C39 P1 C21 100.8(5) . . ?
C15 P1 C21 105.5(5) . . ?
C39 P1 Pt1 121.2(3) . . ?
C15 P1 Pt1 109.7(3) . . ?
C21 P1 Pt1 117.1(4) . . ?
C44 P2 C27 104.0(5) . . ?
C44 P2 C33 106.2(5) . . ?
C27 P2 C33 102.1(4) . . ?
C44 P2 Pt1 114.5(3) . . ?
C27 P2 Pt1 116.9(4) . . ?
C33 P2 Pt1 111.9(4) . . ?
C3 O1 C7 117.5(10) . . ?
C9 O2 C8 111.5(12) . . ?
C10 O3 C11 112.6(13) . . ?
C13 O4 C12 113.2(14) . . ?
C4 O5 C14 111.4(10) . . ?
C6 C1 C2 121.5(10) . . ?
C6 C1 S1 120.4(8) . . ?
C2 C1 S1 118.1(9) . . ?
C1 C2 C3 119.3(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 O1 117.2(10) . . ?
C4 C3 C2 119.6(10) . . ?
O1 C3 C2 123.2(11) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 O5 119.0(10) . . ?
C3 C4 O5 120.2(10) . . ?
C4 C5 C6 119.9(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.8(10) . . ?
C1 C6 S2 122.8(8) . . ?
C5 C6 S2 118.4(8) . . ?
O1 C7 C8 105.4(12) . . ?
O1 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
O2 C8 C7 109.1(13) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 C10 107.4(14) . . ?
O2 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O3 C10 C9 108.0(14) . . ?
O3 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O3 C11 C12 112.4(13) . . ?
O3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
O3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C11 108.1(14) . . ?
O4 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O4 C13 C14 112.2(14) . . ?
O4 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
O4 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O5 C14 C13 110.7(15) . . ?
O5 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 118.3(10) . . ?
C20 C15 P1 123.2(8) . . ?
C16 C15 P1 118.3(8) . . ?
C17 C16 C15 120.0(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.5(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.1(11) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.1(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.9(11) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 119.5(10) . . ?
C26 C21 P1 120.0(9) . . ?
C22 C21 P1 120.5(9) . . ?
C21 C22 C23 118.8(12) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 120.5(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.4(12) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.2(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.7(12) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 120.1(9) . . ?
C28 C27 P2 118.9(8) . . ?
C32 C27 P2 120.8(8) . . ?
C27 C28 C29 119.4(10) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.5(10) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.4(10) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.9(11) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.5(10) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C38 C33 C34 119.9(10) . . ?
C38 C33 P2 122.1(8) . . ?
C34 C33 P2 118.0(8) . . ?
C35 C34 C33 119.7(11) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.0(11) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.9(11) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.2(11) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.0(11) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C43 108.7(9) . . ?
C40 C39 P1 125.8(8) . . ?
C43 C39 P1 125.3(8) . . ?
C40 C39 Fe1 70.8(6) . . ?
C43 C39 Fe1 71.3(6) . . ?
P1 C39 Fe1 127.0(5) . . ?
C41 C40 C39 108.3(9) . . ?
C41 C40 Fe1 71.1(6) . . ?
C39 C40 Fe1 67.8(6) . . ?
C41 C40 H40 125.8 . . ?
C39 C40 H40 125.8 . . ?
Fe1 C40 H40 126.8 . . ?
C42 C41 C40 107.5(9) . . ?
C42 C41 Fe1 69.2(6) . . ?
C40 C41 Fe1 68.6(6) . . ?
C42 C41 H41 126.2 . . ?
C40 C41 H41 126.2 . . ?
Fe1 C41 H41 127.5 . . ?
C41 C42 C43 110.3(9) . . ?
C41 C42 Fe1 70.8(6) . . ?
C43 C42 Fe1 69.7(5) . . ?
C41 C42 H42 124.9 . . ?
C43 C42 H42 124.9 . . ?
Fe1 C42 H42 126.2 . . ?
C42 C43 C39 105.1(9) . . ?
C42 C43 Fe1 69.4(6) . . ?
C39 C43 Fe1 67.0(5) . . ?
C42 C43 H43 127.4 . . ?
C39 C43 H43 127.4 . . ?
Fe1 C43 H43 127.7 . . ?
C48 C44 C45 107.3(9) . . ?
C48 C44 P2 130.8(8) . . ?
C45 C44 P2 121.8(8) . . ?
C48 C44 Fe1 69.8(6) . . ?
C45 C44 Fe1 69.8(5) . . ?
P2 C44 Fe1 122.3(5) . . ?
C46 C45 C44 107.7(9) . . ?
C46 C45 Fe1 71.2(6) . . ?
C44 C45 Fe1 68.1(5) . . ?
C46 C45 H45 126.2 . . ?
C44 C45 H45 126.2 . . ?
Fe1 C45 H45 126.0 . . ?
C45 C46 C47 109.0(9) . . ?
C45 C46 Fe1 68.1(6) . . ?
C47 C46 Fe1 69.9(6) . . ?
C45 C46 H46 125.5 . . ?
C47 C46 H46 125.5 . . ?
Fe1 C46 H46 128.0 . . ?
C46 C47 C48 108.0(9) . . ?
C46 C47 Fe1 69.8(6) . . ?
C48 C47 Fe1 68.0(6) . . ?
C46 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
Fe1 C47 H47 127.8 . . ?
C47 C48 C44 108.1(9) . . ?
C47 C48 Fe1 71.2(6) . . ?
C44 C48 Fe1 68.2(6) . . ?
C47 C48 H48 125.9 . . ?
C44 C48 H48 125.9 . . ?
Fe1 C48 H48 126.2 . . ?
Cl2S C1S Cl1S 110.7(9) . . ?
Cl2S C1S H1S1 109.5 . . ?
Cl1S C1S H1S1 109.5 . . ?
Cl2S C1S H1S2 109.5 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl4S C2S Cl3S 110.9(9) . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl6S C3S Cl5S 118(2) . . ?
Cl6S C3S H3S1 107.9 . . ?
Cl5S C3S H3S1 107.9 . . ?
Cl6S C3S H3S2 107.9 . . ?
Cl5S C3S H3S2 107.9 . . ?
H3S1 C3S H3S2 107.2 . . ?
Cl7S C4S Cl7S 122(4) . 3_777 ?
Cl7S C4S H4S1 106.8 . . ?
Cl7S C4S H4S1 106.8 3_777 . ?
Cl7S C4S H4S2 106.8 . . ?
Cl7S C4S H4S2 106.8 3_777 . ?
H4S1 C4S H4S2 106.6 . . ?
C4S Cl7S C4S 58(4) . 3_777 ?

_refine_diff_density_max         4.480
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.245

####################################################################### 
# 
# 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_lw088_1_p1
_database_code_depnum_ccdc_archive 'CCDC 1972243'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H42 Na O5 P2 Pt S2, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H66 B Cl4 Na O5 P2 Pt S2'
_chemical_formula_weight         1435.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   13.0406(8)
_cell_length_b                   16.0671(16)
_cell_length_c                   16.7995(11)
_cell_angle_alpha                80.747(4)
_cell_angle_beta                 78.054(2)
_cell_angle_gamma                66.431(3)
_cell_volume                     3144.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      3.146
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37422
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12356
_reflns_number_total             14041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         14041
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+6.3009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O2-C9 \\sim O2A-C9A \\sim O3-C10 \\sim O3-C10A \\sim O3-C11 \\sim O3A-C11A
\\sim O4-C12 \\sim O4-C12A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A \\sim C9-C10 \\sim C9A-C10A \\sim C11-C12 \\sim
C11A-C12A
 with sigma of 0.02
 C65-Cl2 \\sim C65-Cl2A
 with sigma of 0.02
3. Rigid bond restraints
 C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C8) = Uanis(C8A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C65) = Uanis(C65A)
Uanis(C9) = Uanis(C9A) = Uanis(C10) = Uanis(C10A)
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
5. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(O2A)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(O3A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O2)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(O3)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(Cl2A)=1-FVAR(2)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(Cl2)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10C,
 H10D), C11A(H11C,H11D), C12A(H12C,H12D), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C65(H65A,H65B), C65A(H65C,H65D), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40198(2) 0.37853(2) 0.82420(2) 0.01684(4) Uani 1 1 d . . . . .
S1 S 0.27946(7) 0.30408(5) 0.87258(5) 0.02293(17) Uani 1 1 d . . . . .
S2 S 0.53738(6) 0.26296(5) 0.89167(5) 0.01976(16) Uani 1 1 d . . . . .
P1 P 0.26812(7) 0.49465(5) 0.76270(5) 0.01726(16) Uani 1 1 d . . . . .
P2 P 0.51425(7) 0.45882(5) 0.77905(5) 0.01758(16) Uani 1 1 d . . . . .
Na1 Na 0.40303(12) -0.08245(10) 1.18539(9) 0.0333(3) Uani 1 1 d . . . . .
O1 O 0.2997(2) 0.03604(17) 1.09377(17) 0.0372(7) Uani 1 1 d . . . . .
O5 O 0.50271(19) 0.00944(14) 1.11590(14) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.3512(3) 0.2159(2) 0.9423(2) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.2956(3) 0.1604(2) 0.9887(2) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.221812 0.169334 0.980655 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3483(3) 0.0929(2) 1.0460(2) 0.0242(7) Uani 1 1 d . . . . .
C4 C 0.4574(3) 0.0789(2) 1.0579(2) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.5128(3) 0.1315(2) 1.01140(19) 0.0189(6) Uani 1 1 d . . . . .
H5 H 0.587129 0.121505 1.019077 0.023 Uiso 1 1 calc R . . . .
C6 C 0.4605(3) 0.20009(19) 0.95232(18) 0.0162(6) Uani 1 1 d . . . . .
C7 C 0.1800(3) 0.0632(2) 1.1030(2) 0.0281(7) Uani 1 1 d . . . . .
H7AA H 0.157751 0.062007 1.050425 0.034 Uiso 0.579(3) 1 calc R . P A 1
H7AB H 0.141773 0.126048 1.119914 0.034 Uiso 0.579(3) 1 calc R . P A 1
H7BC H 0.159248 0.047123 1.055762 0.034 Uiso 0.421(3) 1 calc R . P A 2
H7BD H 0.142286 0.129955 1.106037 0.034 Uiso 0.421(3) 1 calc R . P A 2
C8 C 0.1472(18) 0.0007(13) 1.1643(7) 0.024(2) Uani 0.579(3) 1 d . . P A 1
H8A H 0.169861 -0.059000 1.142677 0.029 Uiso 0.579(3) 1 calc R . P A 1
H8B H 0.064207 0.025256 1.182207 0.029 Uiso 0.579(3) 1 calc R . P A 1
O2 O 0.2081(4) -0.0090(3) 1.2338(2) 0.0290(7) Uani 0.579(3) 1 d D . P A 1
C9 C 0.1696(6) -0.0527(5) 1.3080(4) 0.0402(9) Uani 0.579(3) 1 d D . P A 1
H9A H 0.177033 -0.114520 1.299253 0.048 Uiso 0.579(3) 1 calc R . P A 1
H9B H 0.089087 -0.016897 1.328195 0.048 Uiso 0.579(3) 1 calc R . P A 1
C10 C 0.2426(6) -0.0582(5) 1.3677(4) 0.0402(9) Uani 0.579(3) 1 d D . P A 1
H10A H 0.234854 0.003867 1.375868 0.048 Uiso 0.579(3) 1 calc R . P A 1
H10B H 0.218823 -0.087067 1.421029 0.048 Uiso 0.579(3) 1 calc R . P A 1
O3 O 0.3577(4) -0.1109(3) 1.3369(3) 0.0318(10) Uani 0.579(3) 1 d D . P A 1
C11 C 0.4373(8) -0.1087(6) 1.3832(4) 0.0447(19) Uani 0.579(3) 1 d D . P A 1
H11A H 0.442782 -0.153343 1.431687 0.054 Uiso 0.579(3) 1 calc R . P A 1
H11B H 0.412289 -0.047253 1.401976 0.054 Uiso 0.579(3) 1 calc R . P A 1
C12 C 0.5489(7) -0.1315(5) 1.3299(5) 0.042(2) Uani 0.579(3) 1 d D . P A 1
H12A H 0.607860 -0.129706 1.357659 0.051 Uiso 0.579(3) 1 calc R . P A 1
H12B H 0.574905 -0.191071 1.307245 0.051 Uiso 0.579(3) 1 calc R . P A 1
C8A C 0.141(3) 0.0105(19) 1.1860(12) 0.024(2) Uani 0.421(3) 1 d . . P A 2
H8AA H 0.149781 0.034050 1.234177 0.029 Uiso 0.421(3) 1 calc R . P A 2
H8AB H 0.060767 0.018804 1.190380 0.029 Uiso 0.421(3) 1 calc R . P A 2
O2A O 0.2113(5) -0.0813(4) 1.1819(3) 0.0290(7) Uani 0.421(3) 1 d D . P A 2
C9A C 0.1866(9) -0.1360(6) 1.2538(5) 0.0402(9) Uani 0.421(3) 1 d D . P A 2
H9AA H 0.231696 -0.201064 1.245587 0.048 Uiso 0.421(3) 1 calc R . P A 2
H9AB H 0.105475 -0.126647 1.262019 0.048 Uiso 0.421(3) 1 calc R . P A 2
C10A C 0.2120(8) -0.1139(7) 1.3288(5) 0.0402(9) Uani 0.421(3) 1 d D . P A 2
H10C H 0.165692 -0.049462 1.339163 0.048 Uiso 0.421(3) 1 calc R . P A 2
H10D H 0.194237 -0.153262 1.376856 0.048 Uiso 0.421(3) 1 calc R . P A 2
O3A O 0.3292(6) -0.1293(5) 1.3153(4) 0.0318(10) Uani 0.421(3) 1 d D . P A 2
C11A C 0.3677(11) -0.1018(8) 1.3765(6) 0.0447(19) Uani 0.421(3) 1 d D . P A 2
H11C H 0.364114 -0.141331 1.427808 0.054 Uiso 0.421(3) 1 calc R . P A 2
H11D H 0.318843 -0.038100 1.387590 0.054 Uiso 0.421(3) 1 calc R . P A 2
C12A C 0.4876(11) -0.1097(8) 1.3462(7) 0.042(2) Uani 0.421(3) 1 d D . P A 2
H12C H 0.514185 -0.093035 1.390152 0.051 Uiso 0.421(3) 1 calc R . P A 2
H12D H 0.534361 -0.174688 1.338661 0.051 Uiso 0.421(3) 1 calc R . P A 2
O4 O 0.5130(4) -0.0552(2) 1.26901(19) 0.0663(11) Uani 1 1 d D . . . .
C13 C 0.6165(5) -0.0614(3) 1.2187(4) 0.0643(17) Uani 1 1 d . . . . .
H13A H 0.653350 -0.121128 1.195386 0.077 Uiso 1 1 calc R . . . .
H13B H 0.668385 -0.055455 1.250944 0.077 Uiso 1 1 calc R . . . .
C14 C 0.5909(4) 0.0141(3) 1.1517(3) 0.0393(10) Uani 1 1 d . . . . .
H14A H 0.565593 0.073849 1.173973 0.047 Uiso 1 1 calc R . . . .
H14B H 0.659362 0.006585 1.110192 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3330(3) 0.5714(2) 0.7015(2) 0.0248(7) Uani 1 1 d . . . . .
H15A H 0.366871 0.549645 0.646583 0.030 Uiso 1 1 calc R . . . .
H15B H 0.274315 0.633344 0.694880 0.030 Uiso 1 1 calc R . . . .
C16 C 0.4246(3) 0.5747(2) 0.7433(2) 0.0276(7) Uani 1 1 d . . . . .
H16A H 0.388776 0.612228 0.790295 0.033 Uiso 1 1 calc R . . . .
H16B H 0.471899 0.603207 0.704440 0.033 Uiso 1 1 calc R . . . .
C17 C 0.1498(3) 0.5611(2) 0.83466(18) 0.0209(6) Uani 1 1 d . . . . .
C18 C 0.0606(3) 0.5329(2) 0.8643(2) 0.0315(8) Uani 1 1 d . . . . .
H18 H 0.059054 0.481438 0.844424 0.038 Uiso 1 1 calc R . . . .
C19 C -0.0268(3) 0.5800(3) 0.9234(2) 0.0401(10) Uani 1 1 d . . . . .
H19 H -0.088340 0.560943 0.943470 0.048 Uiso 1 1 calc R . . . .
C20 C -0.0239(4) 0.6542(3) 0.9527(2) 0.0427(10) Uani 1 1 d . . . . .
H20 H -0.082976 0.685518 0.993743 0.051 Uiso 1 1 calc R . . . .
C21 C 0.0633(4) 0.6833(3) 0.9233(2) 0.0389(9) Uani 1 1 d . . . . .
H21 H 0.064159 0.734945 0.943290 0.047 Uiso 1 1 calc R . . . .
C22 C 0.1502(3) 0.6371(2) 0.8641(2) 0.0287(7) Uani 1 1 d . . . . .
H22 H 0.210568 0.657531 0.843606 0.034 Uiso 1 1 calc R . . . .
C23 C 0.2007(3) 0.4677(2) 0.69164(19) 0.0247(7) Uani 1 1 d . . . . .
C24 C 0.2499(3) 0.3820(3) 0.6620(2) 0.0329(8) Uani 1 1 d . . . . .
H24 H 0.317901 0.338569 0.679176 0.040 Uiso 1 1 calc R . . . .
C25 C 0.2001(4) 0.3598(3) 0.6073(2) 0.0456(10) Uani 1 1 d . . . . .
H25 H 0.234005 0.301333 0.587009 0.055 Uiso 1 1 calc R . . . .
C26 C 0.1011(4) 0.4230(4) 0.5826(3) 0.0507(12) Uani 1 1 d . . . . .
H26 H 0.066221 0.407406 0.546082 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0525(4) 0.5086(3) 0.6107(3) 0.0492(11) Uani 1 1 d . . . . .
H27 H -0.015238 0.551798 0.593020 0.059 Uiso 1 1 calc R . . . .
C28 C 0.1027(3) 0.5321(3) 0.6650(2) 0.0368(9) Uani 1 1 d . . . . .
H28 H 0.070077 0.591404 0.683554 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5875(3) 0.4752(2) 0.85280(19) 0.0210(6) Uani 1 1 d . . . . .
C30 C 0.6879(3) 0.4070(2) 0.8698(2) 0.0314(8) Uani 1 1 d . . . . .
H30 H 0.719214 0.353472 0.841517 0.038 Uiso 1 1 calc R . . . .
C31 C 0.7436(4) 0.4160(3) 0.9281(2) 0.0396(9) Uani 1 1 d . . . . .
H31 H 0.812804 0.368850 0.939295 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6985(4) 0.4936(3) 0.9700(2) 0.0391(9) Uani 1 1 d . . . . .
H32 H 0.737020 0.500090 1.009360 0.047 Uiso 1 1 calc R . . . .
C33 C 0.5981(4) 0.5609(3) 0.9543(2) 0.0407(10) Uani 1 1 d . . . . .
H33 H 0.566533 0.613823 0.983351 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5417(3) 0.5523(2) 0.8960(2) 0.0335(8) Uani 1 1 d . . . . .
H34 H 0.471884 0.599202 0.885663 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6232(3) 0.4175(2) 0.69165(19) 0.0245(7) Uani 1 1 d . . . . .
C36 C 0.6972(3) 0.4614(3) 0.6598(2) 0.0358(9) Uani 1 1 d . . . . .
H36 H 0.693444 0.511317 0.685540 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7765(3) 0.4330(3) 0.5908(3) 0.0440(10) Uani 1 1 d . . . . .
H37 H 0.826920 0.463421 0.569497 0.053 Uiso 1 1 calc R . . . .
C38 C 0.7827(4) 0.3607(4) 0.5530(3) 0.0591(14) Uani 1 1 d . . . . .
H38 H 0.836171 0.342032 0.505077 0.071 Uiso 1 1 calc R . . . .
C39 C 0.7113(6) 0.3161(5) 0.5851(3) 0.088(2) Uani 1 1 d . . . . .
H39 H 0.716460 0.265450 0.559812 0.105 Uiso 1 1 calc R . . . .
C40 C 0.6310(5) 0.3443(4) 0.6544(3) 0.0598(15) Uani 1 1 d . . . . .
H40 H 0.581541 0.313060 0.675967 0.072 Uiso 1 1 calc R . . . .
C41 C 0.6293(3) 0.1841(2) 0.3615(2) 0.0299(8) Uani 1 1 d . U . . .
C42 C 0.6220(4) 0.2452(2) 0.4150(2) 0.0417(10) Uani 1 1 d . U . . .
H42 H 0.690178 0.244150 0.427775 0.050 Uiso 1 1 calc R . . . .
C43 C 0.5191(5) 0.3077(3) 0.4504(3) 0.0666(16) Uani 1 1 d . U . . .
H43 H 0.517972 0.347552 0.486973 0.080 Uiso 1 1 calc R . . . .
C44 C 0.4186(5) 0.3114(4) 0.4318(3) 0.079(2) Uani 1 1 d . U . . .
H44 H 0.348113 0.354195 0.455103 0.095 Uiso 1 1 calc R . . . .
C45 C 0.4221(4) 0.2523(4) 0.3792(3) 0.0669(15) Uani 1 1 d . U . . .
H45 H 0.353563 0.253977 0.366472 0.080 Uiso 1 1 calc R . . . .
C46 C 0.5258(3) 0.1902(3) 0.3447(3) 0.0461(10) Uani 1 1 d . U . . .
H46 H 0.526126 0.150572 0.308262 0.055 Uiso 1 1 calc R . . . .
C47 C 0.7596(3) 0.1097(2) 0.22316(19) 0.0211(6) Uani 1 1 d . . . . .
C48 C 0.6983(3) 0.1884(2) 0.1768(2) 0.0268(7) Uani 1 1 d . . . . .
H48 H 0.641407 0.237480 0.204910 0.032 Uiso 1 1 calc R . . . .
C49 C 0.7168(3) 0.1983(3) 0.0914(2) 0.0312(8) Uani 1 1 d . . . . .
H49 H 0.672657 0.252940 0.063162 0.037 Uiso 1 1 calc R . . . .
C50 C 0.7990(3) 0.1287(3) 0.0480(2) 0.0332(8) Uani 1 1 d . . . . .
H50 H 0.813429 0.135241 -0.009963 0.040 Uiso 1 1 calc R . . . .
C51 C 0.8600(3) 0.0492(3) 0.0913(2) 0.0334(8) Uani 1 1 d . . . . .
H51 H 0.916172 0.000278 0.062510 0.040 Uiso 1 1 calc R . . . .
C52 C 0.8399(3) 0.0400(2) 0.1767(2) 0.0268(7) Uani 1 1 d . . . . .
H52 H 0.882407 -0.015845 0.204363 0.032 Uiso 1 1 calc R . . . .
C53 C 0.8551(3) 0.1296(2) 0.3403(2) 0.0249(7) Uani 1 1 d . . . . .
C54 C 0.9063(3) 0.1807(2) 0.2842(2) 0.0271(7) Uani 1 1 d . . . . .
H54 H 0.883296 0.199057 0.231978 0.033 Uiso 1 1 calc R . . . .
C55 C 0.9893(3) 0.2062(3) 0.3008(2) 0.0343(8) Uani 1 1 d . . . . .
H55 H 1.021453 0.241365 0.260416 0.041 Uiso 1 1 calc R . . . .
C56 C 1.0249(4) 0.1802(3) 0.3762(3) 0.0459(11) Uani 1 1 d . . . . .
H56 H 1.080997 0.197803 0.388392 0.055 Uiso 1 1 calc R . . . .
C57 C 0.9781(5) 0.1286(3) 0.4333(3) 0.0609(15) Uani 1 1 d . . . . .
H57 H 1.002399 0.109935 0.485139 0.073 Uiso 1 1 calc R . . . .
C58 C 0.8952(4) 0.1033(3) 0.4157(3) 0.0457(11) Uani 1 1 d . . . . .
H58 H 0.864655 0.067124 0.456000 0.055 Uiso 1 1 calc R . . . .
C59 C 0.7603(3) 0.0060(2) 0.3731(2) 0.0255(7) Uani 1 1 d . . . . .
C60 C 0.8628(3) -0.0701(2) 0.3661(2) 0.0338(8) Uani 1 1 d . . . . .
H60 H 0.924995 -0.065248 0.327424 0.041 Uiso 1 1 calc R . . . .
C61 C 0.8774(4) -0.1532(3) 0.4136(3) 0.0401(10) Uani 1 1 d . . . . .
H61 H 0.948278 -0.203068 0.406696 0.048 Uiso 1 1 calc R . . . .
C62 C 0.7889(4) -0.1622(3) 0.4703(2) 0.0432(11) Uani 1 1 d . . . . .
H62 H 0.798452 -0.217991 0.503058 0.052 Uiso 1 1 calc R . . . .
C63 C 0.6865(4) -0.0897(3) 0.4793(3) 0.0430(10) Uani 1 1 d . . . . .
H63 H 0.625076 -0.095342 0.518398 0.052 Uiso 1 1 calc R . . . .
C64 C 0.6728(3) -0.0080(3) 0.4310(2) 0.0331(8) Uani 1 1 d . . . . .
H64 H 0.600772 0.040552 0.437598 0.040 Uiso 1 1 calc R . . . .
B1 B 0.7501(3) 0.1061(3) 0.3236(2) 0.0227(7) Uani 1 1 d . . . . .
Cl1 Cl -0.03033(13) 0.80294(9) 1.11858(8) 0.0665(4) Uani 1 1 d . . . . .
C65 C -0.066(2) 0.752(2) 1.2088(18) 0.055(4) Uani 0.706(5) 1 d D . P B 1
H65A H -0.108742 0.715982 1.200154 0.066 Uiso 0.706(5) 1 calc R . P B 1
H65B H -0.118692 0.800056 1.244745 0.066 Uiso 0.706(5) 1 calc R . P B 1
Cl2 Cl 0.0470(2) 0.6800(3) 1.26016(19) 0.0947(13) Uani 0.706(5) 1 d D . P B 1
C65A C -0.083(7) 0.748(6) 1.220(5) 0.055(4) Uani 0.294(5) 1 d . . P B 2
H65C H -0.095647 0.784348 1.265575 0.066 Uiso 0.294(5) 1 calc R . P B 2
H65D H -0.153836 0.740336 1.217274 0.066 Uiso 0.294(5) 1 calc R . P B 2
Cl2A Cl 0.0266(6) 0.6442(7) 1.2293(5) 0.0947(13) Uani 0.294(5) 1 d D . P B 2
Cl3 Cl 0.20516(12) 0.38115(9) 1.23373(10) 0.0726(4) Uani 1 1 d . . . . .
Cl4 Cl 0.29074(13) 0.18375(10) 1.23365(9) 0.0743(4) Uani 1 1 d . . . . .
C66 C 0.3024(5) 0.2844(4) 1.1855(3) 0.0644(14) Uani 1 1 d . . . . .
H66A H 0.290203 0.291029 1.128239 0.077 Uiso 1 1 calc R . . . .
H66B H 0.380223 0.280882 1.184614 0.077 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 S1 2.3071(8) . ?
Pt1 S2 2.3196(8) . ?
Pt1 P1 2.2621(8) . ?
Pt1 P2 2.2624(8) . ?
S1 C1 1.765(3) . ?
S2 Na1 3.1112(18) 2_657 ?
S2 C6 1.767(3) . ?
P1 C15 1.833(3) . ?
P1 C17 1.819(3) . ?
P1 C23 1.814(3) . ?
P2 C16 1.839(3) . ?
P2 C29 1.820(3) . ?
P2 C35 1.820(3) . ?
Na1 O1 2.382(3) . ?
Na1 O5 2.363(3) . ?
Na1 C6 3.017(3) 2_657 ?
Na1 O2 2.360(4) . ?
Na1 O3 2.501(5) . ?
Na1 O2A 2.506(6) . ?
Na1 O3A 2.332(7) . ?
Na1 C11A 3.130(11) . ?
Na1 O4 2.400(4) . ?
O1 C3 1.377(4) . ?
O1 C7 1.424(4) . ?
O5 C4 1.381(4) . ?
O5 C14 1.436(4) . ?
C1 C2 1.410(4) . ?
C1 C6 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(4) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.443(19) . ?
C7 C8A 1.61(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O2 1.498(15) . ?
O2 C9 1.430(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.490(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O3 1.429(8) . ?
O3 C11 1.434(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.480(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O4 1.451(7) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A O2A 1.39(3) . ?
O2A C9A 1.435(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.494(11) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A O3A 1.422(12) . ?
O3A C11A 1.427(10) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.501(13) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O4 1.499(10) . ?
O4 C13 1.412(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.384(5) . ?
C17 C22 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C28 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(5) . ?
C29 C34 1.391(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 C40 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(5) . ?
C41 C46 1.398(6) . ?
C41 B1 1.649(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(5) . ?
C47 C52 1.403(5) . ?
C47 B1 1.660(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(5) . ?
C53 C58 1.408(5) . ?
C53 B1 1.643(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(5) . ?
C59 C64 1.406(5) . ?
C59 B1 1.656(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.405(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(5) . ?
C64 H64 0.9500 . ?
Cl1 C65 1.67(3) . ?
Cl1 C65A 1.91(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 Cl2 1.76(3) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A Cl2A 1.72(9) . ?
Cl3 C66 1.756(5) . ?
Cl4 C66 1.738(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 88.66(3) . . ?
P1 Pt1 S1 91.64(3) . . ?
P1 Pt1 S2 177.69(3) . . ?
P1 Pt1 P2 86.13(3) . . ?
P2 Pt1 S1 176.81(3) . . ?
P2 Pt1 S2 93.48(3) . . ?
C1 S1 Pt1 103.79(11) . . ?
Pt1 S2 Na1 108.03(4) . 2_657 ?
C6 S2 Pt1 103.27(10) . . ?
C6 S2 Na1 70.35(10) . 2_657 ?
C15 P1 Pt1 108.74(11) . . ?
C17 P1 Pt1 113.16(10) . . ?
C17 P1 C15 107.96(15) . . ?
C23 P1 Pt1 118.19(12) . . ?
C23 P1 C15 104.26(15) . . ?
C23 P1 C17 103.78(15) . . ?
C16 P2 Pt1 107.95(11) . . ?
C29 P2 Pt1 117.39(10) . . ?
C29 P2 C16 104.81(16) . . ?
C35 P2 Pt1 115.79(11) . . ?
C35 P2 C16 104.61(16) . . ?
C35 P2 C29 105.06(15) . . ?
S2 Na1 C11A 114.0(2) 2_657 . ?
O1 Na1 S2 105.55(9) . 2_657 ?
O1 Na1 C6 91.79(10) . 2_657 ?
O1 Na1 O3 129.93(15) . . ?
O1 Na1 O2A 66.58(14) . . ?
O1 Na1 C11A 129.9(3) . . ?
O1 Na1 O4 120.86(11) . . ?
O5 Na1 S2 115.01(8) . 2_657 ?
O5 Na1 O1 66.56(8) . . ?
O5 Na1 C6 81.57(9) . 2_657 ?
O5 Na1 O3 126.09(15) . . ?
O5 Na1 O2A 133.14(14) . . ?
O5 Na1 C11A 117.8(2) . . ?
O5 Na1 O4 66.85(11) . . ?
C6 Na1 S2 33.46(6) 2_657 2_657 ?
C6 Na1 C11A 137.7(2) 2_657 . ?
O2 Na1 S2 113.69(12) . 2_657 ?
O2 Na1 O1 64.84(12) . . ?
O2 Na1 O5 117.70(12) . . ?
O2 Na1 C6 135.11(13) . 2_657 ?
O2 Na1 O3 68.10(16) . . ?
O2 Na1 O4 109.91(16) . . ?
O3 Na1 S2 108.05(13) . 2_657 ?
O3 Na1 C6 135.03(14) . 2_657 ?
O2A Na1 C6 99.60(15) . 2_657 ?
O2A Na1 C11A 92.8(3) . . ?
O3A Na1 O1 126.1(2) . . ?
O3A Na1 O5 142.8(2) . . ?
O3A Na1 C6 127.3(2) . 2_657 ?
O3A Na1 O2A 71.0(2) . . ?
O3A Na1 C11A 25.3(2) . . ?
O3A Na1 O4 78.6(2) . . ?
O4 Na1 S2 126.18(10) . 2_657 ?
O4 Na1 C6 114.97(13) . 2_657 ?
O4 Na1 O3 61.94(16) . . ?
O4 Na1 O2A 143.49(18) . . ?
O4 Na1 C11A 53.9(2) . . ?
C3 O1 Na1 120.5(2) . . ?
C3 O1 C7 118.2(3) . . ?
C7 O1 Na1 119.42(19) . . ?
C4 O5 Na1 121.19(18) . . ?
C4 O5 C14 116.8(2) . . ?
C14 O5 Na1 118.8(2) . . ?
C2 C1 S1 119.0(2) . . ?
C6 C1 S1 121.5(2) . . ?
C6 C1 C2 119.5(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
O1 C3 C2 123.7(3) . . ?
O1 C3 C4 116.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
O5 C4 C3 115.7(3) . . ?
C5 C4 O5 124.6(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
S2 C6 Na1 76.19(10) . 2_657 ?
C1 C6 S2 121.5(2) . . ?
C1 C6 Na1 100.93(19) . 2_657 ?
C1 C6 C5 119.7(3) . . ?
C5 C6 S2 118.8(2) . . ?
C5 C6 Na1 92.02(18) . 2_657 ?
O1 C7 H7AA 110.1 . . ?
O1 C7 H7AB 110.1 . . ?
O1 C7 H7BC 110.2 . . ?
O1 C7 H7BD 110.2 . . ?
O1 C7 C8 108.2(9) . . ?
O1 C7 C8A 107.5(11) . . ?
H7AA C7 H7AB 108.4 . . ?
H7BC C7 H7BD 108.5 . . ?
C8 C7 H7AA 110.1 . . ?
C8 C7 H7AB 110.1 . . ?
C8A C7 H7BC 110.2 . . ?
C8A C7 H7BD 110.2 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
C7 C8 O2 105.5(12) . . ?
H8A C8 H8B 108.8 . . ?
O2 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C8 O2 Na1 106.4(7) . . ?
C9 O2 Na1 113.5(4) . . ?
C9 O2 C8 114.7(8) . . ?
O2 C9 H9A 110.5 . . ?
O2 C9 H9B 110.5 . . ?
O2 C9 C10 106.2(5) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O3 C10 C9 108.9(6) . . ?
O3 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
C10 O3 Na1 112.2(4) . . ?
C10 O3 C11 113.5(6) . . ?
C11 O3 Na1 115.8(4) . . ?
O3 C11 H11A 110.1 . . ?
O3 C11 H11B 110.1 . . ?
O3 C11 C12 108.1(6) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12A 112.5 . . ?
C11 C12 H12B 112.5 . . ?
H12A C12 H12B 110.0 . . ?
O4 C12 C11 96.1(6) . . ?
O4 C12 H12A 112.5 . . ?
O4 C12 H12B 112.5 . . ?
C7 C8A H8AA 110.5 . . ?
C7 C8A H8AB 110.5 . . ?
H8AA C8A H8AB 108.7 . . ?
O2A C8A C7 106.2(15) . . ?
O2A C8A H8AA 110.5 . . ?
O2A C8A H8AB 110.5 . . ?
C8A O2A Na1 103.1(13) . . ?
C8A O2A C9A 111.8(12) . . ?
C9A O2A Na1 105.9(5) . . ?
O2A C9A H9AA 109.0 . . ?
O2A C9A H9AB 109.0 . . ?
O2A C9A C10A 112.8(7) . . ?
H9AA C9A H9AB 107.8 . . ?
C10A C9A H9AA 109.0 . . ?
C10A C9A H9AB 109.0 . . ?
C9A C10A H10C 110.2 . . ?
C9A C10A H10D 110.2 . . ?
H10C C10A H10D 108.5 . . ?
O3A C10A C9A 107.4(8) . . ?
O3A C10A H10C 110.2 . . ?
O3A C10A H10D 110.2 . . ?
C10A O3A Na1 116.3(5) . . ?
C10A O3A C11A 116.0(9) . . ?
C11A O3A Na1 110.4(6) . . ?
Na1 C11A H11C 148.0 . . ?
Na1 C11A H11D 100.1 . . ?
O3A C11A Na1 44.3(4) . . ?
O3A C11A H11C 110.0 . . ?
O3A C11A H11D 110.0 . . ?
O3A C11A C12A 108.5(9) . . ?
H11C C11A H11D 108.4 . . ?
C12A C11A Na1 72.2(6) . . ?
C12A C11A H11C 110.0 . . ?
C12A C11A H11D 110.0 . . ?
C11A C12A H12C 107.5 . . ?
C11A C12A H12D 107.5 . . ?
H12C C12A H12D 107.0 . . ?
O4 C12A C11A 119.2(9) . . ?
O4 C12A H12C 107.5 . . ?
O4 C12A H12D 107.5 . . ?
C12 O4 Na1 109.9(4) . . ?
C12A O4 Na1 99.4(5) . . ?
C13 O4 Na1 106.2(3) . . ?
C13 O4 C12 102.3(5) . . ?
C13 O4 C12A 131.3(6) . . ?
O4 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
O4 C13 C14 107.8(4) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O5 C14 C13 106.9(3) . . ?
O5 C14 H14A 110.3 . . ?
O5 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
P1 C15 H15A 109.6 . . ?
P1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 P1 110.1(2) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
P2 C16 H16A 109.6 . . ?
P2 C16 H16B 109.6 . . ?
C15 C16 P2 110.2(2) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 P1 119.6(3) . . ?
C18 C17 C22 119.1(3) . . ?
C22 C17 P1 121.1(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P1 119.2(3) . . ?
C24 C23 C28 119.9(3) . . ?
C28 C23 P1 120.9(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.3(4) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 P2 119.1(3) . . ?
C30 C29 C34 119.0(3) . . ?
C34 C29 P2 121.8(3) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.2(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P2 120.3(3) . . ?
C40 C35 P2 120.6(3) . . ?
C40 C35 C36 119.1(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 120.0(4) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 B1 123.1(4) . . ?
C46 C41 C42 115.4(4) . . ?
C46 C41 B1 121.4(3) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 122.9(5) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.7 . . ?
C45 C46 C41 122.6(5) . . ?
C45 C46 H46 118.7 . . ?
C48 C47 B1 122.2(3) . . ?
C52 C47 C48 114.4(3) . . ?
C52 C47 B1 122.8(3) . . ?
C47 C48 H48 118.3 . . ?
C49 C48 C47 123.5(3) . . ?
C49 C48 H48 118.3 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.3(3) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(3) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 118.7 . . ?
C51 C52 C47 122.7(3) . . ?
C51 C52 H52 118.7 . . ?
C54 C53 C58 115.0(3) . . ?
C54 C53 B1 123.5(3) . . ?
C58 C53 B1 121.4(3) . . ?
C53 C54 H54 118.3 . . ?
C53 C54 C55 123.4(3) . . ?
C55 C54 H54 118.3 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.4(4) . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C64 114.5(3) . . ?
C60 C59 B1 121.6(3) . . ?
C64 C59 B1 123.7(3) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 122.9(4) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 118.4 . . ?
C63 C64 C59 123.2(4) . . ?
C63 C64 H64 118.4 . . ?
C41 B1 C47 110.0(3) . . ?
C41 B1 C59 108.5(3) . . ?
C53 B1 C41 108.8(3) . . ?
C53 B1 C47 107.1(3) . . ?
C53 B1 C59 107.8(3) . . ?
C59 B1 C47 114.4(3) . . ?
Cl1 C65 H65A 108.4 . . ?
Cl1 C65 H65B 108.4 . . ?
Cl1 C65 Cl2 115.6(14) . . ?
H65A C65 H65B 107.4 . . ?
Cl2 C65 H65A 108.4 . . ?
Cl2 C65 H65B 108.4 . . ?
Cl1 C65A H65C 111.2 . . ?
Cl1 C65A H65D 111.2 . . ?
H65C C65A H65D 109.1 . . ?
Cl2A C65A Cl1 103(3) . . ?
Cl2A C65A H65C 111.2 . . ?
Cl2A C65A H65D 111.2 . . ?
Cl3 C66 H66A 109.0 . . ?
Cl3 C66 H66B 109.0 . . ?
Cl4 C66 Cl3 112.9(3) . . ?
Cl4 C66 H66A 109.0 . . ?
Cl4 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?

_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_JW014
_database_code_depnum_ccdc_archive 'CCDC 1972247'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H50 Na O7 P2 Pd S2, B C24 H20, C H2 Cl2, C H4 O'
_chemical_formula_sum            'C68 H76 B Cl2 Na O8 P2 Pd S2'
_chemical_formula_weight         1358.44

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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.565(7)
_cell_length_b                   17.558(12)
_cell_length_c                   20.088(14)
_cell_angle_alpha                95.318(9)
_cell_angle_beta                 98.525(9)
_cell_angle_gamma                100.269(9)
_cell_volume                     3258(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2,38
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
; 
SADABS 2012/1, Bruker AXS, Wisconsin, USA 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36253
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14503
_reflns_number_gt                11777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'charge flipping'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Structure solved using SUPERFLIP in CRYSTALS to reveal all non-H atoms.
 All non-H atoms refined anisotropically and H atoms added at calculated
 positions using a riding model. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+6.2972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SUPERFLIP
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14503
_refine_ls_number_parameters     779
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16337(2) 0.33183(2) 0.14787(2) 0.01377(7) Uani 1 1 d . . . . .
S1 S -0.02340(8) 0.22509(5) 0.13413(4) 0.01829(16) Uani 1 1 d . . . . .
Na1 Na -0.31796(14) -0.00609(8) -0.19749(7) 0.0263(3) Uani 1 1 d . . . . .
O1 O -0.3310(2) 0.05870(14) -0.07967(12) 0.0263(5) Uani 1 1 d . . . . .
P1 P 0.16470(8) 0.36211(5) 0.26069(4) 0.01425(16) Uani 1 1 d . . . . .
C1S C 0.0035(4) 0.1821(2) 0.4418(2) 0.0349(9) Uani 1 1 d . . . . .
H1S1 H 0.025368 0.235297 0.428481 0.042 Uiso 1 1 calc R U . . .
H1S2 H 0.080898 0.177474 0.478919 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl -0.16285(12) 0.16897(7) 0.47162(6) 0.0504(3) Uani 1 1 d . . . . .
B1 B 0.3666(4) 0.3095(2) 0.63895(17) 0.0171(7) Uani 1 1 d . . . . .
S2 S 0.17637(8) 0.30964(5) 0.03367(4) 0.02019(17) Uani 1 1 d . . . . .
O2S O -0.1106(3) -0.06357(18) -0.17380(17) 0.0447(7) Uani 1 1 d D . . . .
H2S H -0.099(6) -0.111(2) -0.161(3) 0.067 Uiso 1 1 d D U . . .
C2S C 0.0283(5) -0.0296(3) -0.1843(3) 0.0555(13) Uani 1 1 d . . . . .
H2S1 H 0.064793 -0.066768 -0.213423 0.083 Uiso 1 1 calc R U . . .
H2S2 H 0.093196 -0.016039 -0.140609 0.083 Uiso 1 1 calc R U . . .
H2S3 H 0.023439 0.017663 -0.206297 0.083 Uiso 1 1 calc R U . . .
O2 O -0.5484(3) 0.04318(15) -0.19174(13) 0.0313(6) Uani 1 1 d . . . . .
P2 P 0.34721(8) 0.43657(5) 0.16289(4) 0.01485(16) Uani 1 1 d . . . . .
Cl2S Cl 0.00138(11) 0.11340(6) 0.37204(5) 0.0412(2) Uani 1 1 d . . . . .
O3S O -0.4362(3) -0.11866(16) -0.16057(14) 0.0364(6) Uani 1 1 d D . . . .
H3S H -0.394(5) -0.135(3) -0.121(2) 0.055 Uiso 1 1 d D U . . .
C3S C -0.5850(5) -0.1507(3) -0.1628(2) 0.0448(11) Uani 1 1 d . . . . .
H3S1 H -0.638888 -0.108374 -0.159631 0.067 Uiso 1 1 calc R U . . .
H3S2 H -0.595807 -0.181124 -0.124726 0.067 Uiso 1 1 calc R U . . .
H3S3 H -0.622450 -0.184675 -0.205600 0.067 Uiso 1 1 calc R U . . .
O3 O -0.4827(3) -0.02173(15) -0.31202(12) 0.0290(6) Uani 1 1 d . . . . .
O4 O -0.1936(3) 0.05614(14) -0.29052(12) 0.0281(6) Uani 1 1 d . . . . .
O5 O -0.1737(2) 0.12897(13) -0.16349(11) 0.0227(5) Uani 1 1 d . . . . .
C11 C -0.0012(3) 0.35834(19) 0.29528(15) 0.0167(6) Uani 1 1 d . . . . .
C12 C -0.0465(3) 0.4255(2) 0.31791(16) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.008822 0.475236 0.314679 0.027 Uiso 1 1 calc R U . . .
C13 C -0.1725(4) 0.4201(2) 0.34527(18) 0.0282(8) Uani 1 1 d . . . . .
H13 H -0.202799 0.466285 0.360889 0.034 Uiso 1 1 calc R U . . .
C14 C -0.2542(4) 0.3479(2) 0.34992(17) 0.0270(8) Uani 1 1 d . . . . .
H14 H -0.339978 0.344411 0.368970 0.032 Uiso 1 1 calc R U . . .
C15 C -0.2104(4) 0.2807(2) 0.32671(17) 0.0265(8) Uani 1 1 d . . . . .
H15 H -0.266664 0.231117 0.329614 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0847(3) 0.2854(2) 0.29918(16) 0.0210(7) Uani 1 1 d . . . . .
H16 H -0.055402 0.239186 0.283023 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2647(3) 0.30252(18) 0.31053(15) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.2847(3) 0.3151(2) 0.38152(16) 0.0219(7) Uani 1 1 d . . . . .
H22 H 0.245840 0.354880 0.403375 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3609(4) 0.2696(2) 0.41979(17) 0.0254(7) Uani 1 1 d . . . . .
H23 H 0.373683 0.277971 0.467889 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4187(4) 0.2120(2) 0.38806(18) 0.0262(7) Uani 1 1 d . . . . .
H24 H 0.471691 0.181257 0.414537 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3996(4) 0.1990(2) 0.31799(17) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.439153 0.159310 0.296456 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3227(3) 0.24399(19) 0.27935(16) 0.0192(6) Uani 1 1 d . . . . .
H26 H 0.309453 0.234892 0.231263 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2949(3) 0.52051(19) 0.12738(15) 0.0184(6) Uani 1 1 d . . . . .
C32 C 0.1510(4) 0.5184(2) 0.09906(17) 0.0242(7) Uani 1 1 d . . . . .
H32 H 0.080929 0.472102 0.096916 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1112(4) 0.5835(2) 0.07427(18) 0.0309(8) Uani 1 1 d . . . . .
H33 H 0.013287 0.582464 0.056101 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2137(4) 0.6503(2) 0.07585(18) 0.0340(9) Uani 1 1 d . . . . .
H34 H 0.186293 0.694396 0.057428 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3561(4) 0.6534(2) 0.10407(18) 0.0307(8) Uani 1 1 d . . . . .
H35 H 0.425628 0.699758 0.105482 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3970(4) 0.58913(19) 0.13017(16) 0.0221(7) Uani 1 1 d . . . . .
H36 H 0.494467 0.591472 0.150010 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5114(3) 0.42108(18) 0.13311(15) 0.0170(6) Uani 1 1 d . . . . .
C42 C 0.5578(3) 0.4544(2) 0.07879(16) 0.0219(7) Uani 1 1 d . . . . .
H42 H 0.503193 0.486894 0.055344 0.026 Uiso 1 1 calc R U . . .
C43 C 0.6848(4) 0.4406(2) 0.05825(17) 0.0255(7) Uani 1 1 d . . . . .
H43 H 0.717879 0.464376 0.021389 0.031 Uiso 1 1 calc R U . . .
C44 C 0.7631(3) 0.3919(2) 0.09175(17) 0.0255(7) Uani 1 1 d . . . . .
H44 H 0.849373 0.382039 0.077696 0.031 Uiso 1 1 calc R U . . .
C45 C 0.7149(4) 0.3579(2) 0.14554(18) 0.0262(7) Uani 1 1 d . . . . .
H45 H 0.768681 0.324687 0.168414 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5894(4) 0.3717(2) 0.16655(17) 0.0238(7) Uani 1 1 d . . . . .
H46 H 0.556520 0.347693 0.203369 0.029 Uiso 1 1 calc R U . . .
C47 C 0.4033(3) 0.46971(19) 0.25428(15) 0.0176(6) Uani 1 1 d . . . . .
H47A H 0.468660 0.437371 0.275009 0.021 Uiso 1 1 calc R U . . .
H47B H 0.454912 0.524707 0.261449 0.021 Uiso 1 1 calc R U . . .
C48 C 0.2676(3) 0.46188(18) 0.28650(16) 0.0186(6) Uani 1 1 d . . . . .
H48A H 0.209203 0.500089 0.270939 0.022 Uiso 1 1 calc R U . . .
H48B H 0.293634 0.471868 0.336521 0.022 Uiso 1 1 calc R U . . .
C51 C -0.0617(3) 0.19901(18) 0.04526(15) 0.0167(6) Uani 1 1 d . . . . .
C52 C -0.1809(3) 0.14039(19) 0.01729(16) 0.0200(7) Uani 1 1 d . . . . .
H52 H -0.239317 0.115247 0.046286 0.024 Uiso 1 1 calc R U . . .
C53 C -0.2147(3) 0.11859(18) -0.05201(16) 0.0195(7) Uani 1 1 d . . . . .
C54 C -0.4718(4) 0.0752(3) -0.0745(2) 0.0364(9) Uani 1 1 d . . . . .
H54A H -0.463927 0.115203 -0.035254 0.044 Uiso 1 1 calc R U . . .
H54B H -0.536307 0.027327 -0.066774 0.044 Uiso 1 1 calc R U . . .
C55 C -0.5345(4) 0.1040(2) -0.1379(2) 0.0387(10) Uani 1 1 d . . . . .
H55A H -0.629936 0.116626 -0.133701 0.046 Uiso 1 1 calc R U . . .
H55B H -0.470366 0.151632 -0.146497 0.046 Uiso 1 1 calc R U . . .
C56 C -0.6212(4) 0.0576(2) -0.2551(2) 0.0349(9) Uani 1 1 d . . . . .
H56A H -0.568761 0.105257 -0.269863 0.042 Uiso 1 1 calc R U . . .
H56B H -0.720112 0.064784 -0.251145 0.042 Uiso 1 1 calc R U . . .
C57 C -0.6256(4) -0.0123(2) -0.30483(19) 0.0344(9) Uani 1 1 d . . . . .
H57A H -0.676915 -0.059559 -0.289003 0.041 Uiso 1 1 calc R U . . .
H57B H -0.679174 -0.006001 -0.349416 0.041 Uiso 1 1 calc R U . . .
C58 C -0.4287(4) 0.0193(2) -0.36370(18) 0.0331(9) Uani 1 1 d . . . . .
H58A H -0.447198 0.073039 -0.359249 0.040 Uiso 1 1 calc R U . . .
H58B H -0.477698 -0.007311 -0.408929 0.040 Uiso 1 1 calc R U . . .
C59 C -0.2691(4) 0.0213(2) -0.35651(18) 0.0325(9) Uani 1 1 d . . . . .
H59A H -0.252366 -0.032573 -0.364758 0.039 Uiso 1 1 calc R U . . .
H59B H -0.229916 0.051235 -0.391293 0.039 Uiso 1 1 calc R U . . .
C60 C -0.1783(4) 0.1389(2) -0.27966(17) 0.0284(8) Uani 1 1 d . . . . .
H60A H -0.274343 0.153347 -0.283220 0.034 Uiso 1 1 calc R U . . .
H60B H -0.127595 0.163150 -0.314215 0.034 Uiso 1 1 calc R U . . .
C61 C -0.0934(4) 0.1667(2) -0.21025(16) 0.0246(7) Uani 1 1 d . . . . .
H61A H 0.002994 0.152658 -0.206583 0.030 Uiso 1 1 calc R U . . .
H61B H -0.080815 0.224019 -0.200585 0.030 Uiso 1 1 calc R U . . .
C62 C -0.1280(3) 0.15388(19) -0.09515(15) 0.0189(6) Uani 1 1 d . . . . .
C63 C -0.0089(3) 0.21047(18) -0.06817(15) 0.0178(6) Uani 1 1 d . . . . .
H63 H 0.051652 0.233493 -0.097297 0.021 Uiso 1 1 calc R U . . .
C64 C 0.0244(3) 0.23480(18) 0.00251(15) 0.0161(6) Uani 1 1 d . . . . .
C71 C 0.3019(3) 0.21713(19) 0.60771(16) 0.0186(6) Uani 1 1 d . . . . .
C72 C 0.1692(4) 0.1759(2) 0.61943(18) 0.0264(7) Uani 1 1 d . . . . .
H72 H 0.116799 0.201553 0.648075 0.032 Uiso 1 1 calc R U . . .
C73 C 0.1111(4) 0.0993(2) 0.59091(19) 0.0320(8) Uani 1 1 d . . . . .
H73 H 0.022574 0.073378 0.601430 0.038 Uiso 1 1 calc R U . . .
C74 C 0.1822(4) 0.0608(2) 0.54734(18) 0.0312(8) Uani 1 1 d . . . . .
H74 H 0.141962 0.009138 0.526701 0.037 Uiso 1 1 calc R U . . .
C75 C 0.3120(4) 0.0989(2) 0.53450(17) 0.0281(8) Uani 1 1 d . . . . .
H75 H 0.361968 0.073048 0.504750 0.034 Uiso 1 1 calc R U . . .
C76 C 0.3715(4) 0.17470(19) 0.56444(16) 0.0218(7) Uani 1 1 d . . . . .
H76 H 0.462683 0.198755 0.555324 0.026 Uiso 1 1 calc R U . . .
C81 C 0.5439(3) 0.32519(18) 0.64986(16) 0.0171(6) Uani 1 1 d . . . . .
C82 C 0.6218(3) 0.3354(2) 0.59582(17) 0.0231(7) Uani 1 1 d . . . . .
H82 H 0.569580 0.335989 0.551850 0.028 Uiso 1 1 calc R U . . .
C83 C 0.7706(4) 0.3447(2) 0.6036(2) 0.0289(8) Uani 1 1 d . . . . .
H83 H 0.817167 0.350170 0.565188 0.035 Uiso 1 1 calc R U . . .
C84 C 0.8518(4) 0.3460(2) 0.6669(2) 0.0311(8) Uani 1 1 d . . . . .
H84 H 0.953807 0.352648 0.672644 0.037 Uiso 1 1 calc R U . . .
C85 C 0.7806(4) 0.3373(2) 0.72159(19) 0.0263(8) Uani 1 1 d . . . . .
H85 H 0.834271 0.338883 0.765621 0.032 Uiso 1 1 calc R U . . .
C86 C 0.6307(3) 0.32632(19) 0.71274(17) 0.0213(7) Uani 1 1 d . . . . .
H86 H 0.585079 0.319238 0.751245 0.026 Uiso 1 1 calc R U . . .
C91 C 0.3102(3) 0.32663(18) 0.71208(15) 0.0175(6) Uani 1 1 d . . . . .
C92 C 0.3135(3) 0.27429(19) 0.76103(17) 0.0215(7) Uani 1 1 d . . . . .
H92 H 0.348266 0.227750 0.751434 0.026 Uiso 1 1 calc R U . . .
C93 C 0.2678(4) 0.2879(2) 0.82291(17) 0.0245(7) Uani 1 1 d . . . . .
H93 H 0.272199 0.251018 0.854509 0.029 Uiso 1 1 calc R U . . .
C94 C 0.2159(4) 0.3550(2) 0.83869(18) 0.0261(7) Uani 1 1 d . . . . .
H94 H 0.184791 0.364618 0.880913 0.031 Uiso 1 1 calc R U . . .
C95 C 0.2103(3) 0.4078(2) 0.79185(17) 0.0236(7) Uani 1 1 d . . . . .
H95 H 0.174309 0.453905 0.801598 0.028 Uiso 1 1 calc R U . . .
C96 C 0.2575(3) 0.39336(19) 0.73028(16) 0.0185(6) Uani 1 1 d . . . . .
H96 H 0.253475 0.430832 0.699194 0.022 Uiso 1 1 calc R U . . .
C101 C 0.3016(3) 0.36616(19) 0.58589(15) 0.0176(6) Uani 1 1 d . . . . .
C102 C 0.3813(3) 0.43639(19) 0.57143(16) 0.0198(7) Uani 1 1 d . . . . .
H102 H 0.479179 0.451991 0.592647 0.024 Uiso 1 1 calc R U . . .
C103 C 0.3241(4) 0.4838(2) 0.52788(17) 0.0247(7) Uani 1 1 d . . . . .
H103 H 0.383452 0.529922 0.519134 0.030 Uiso 1 1 calc R U . . .
C104 C 0.1801(4) 0.4644(2) 0.49670(17) 0.0243(7) Uani 1 1 d . . . . .
H104 H 0.140139 0.496922 0.466954 0.029 Uiso 1 1 calc R U . . .
C105 C 0.0970(4) 0.3964(2) 0.51035(16) 0.0243(7) Uani 1 1 d . . . . .
H105 H -0.001526 0.382110 0.489865 0.029 Uiso 1 1 calc R U . . .
C106 C 0.1560(3) 0.3488(2) 0.55359(16) 0.0197(7) Uani 1 1 d . . . . .
H106 H 0.095921 0.302609 0.561809 0.024 Uiso 1 1 calc R U . . .
O4S O -0.3131(4) -0.1480(2) -0.0362(2) 0.0694(11) Uani 1 1 d D . . . .
H4S H -0.293(7) -0.198(3) -0.044(3) 0.104 Uiso 1 1 d D U . . .
C4S C -0.2023(6) -0.0853(3) -0.0036(2) 0.0549(13) Uani 1 1 d . . . . .
H4S1 H -0.238938 -0.036578 -0.003256 0.082 Uiso 1 1 calc R U . . .
H4S2 H -0.120550 -0.081320 -0.028117 0.082 Uiso 1 1 calc R U . . .
H4S3 H -0.170906 -0.094570 0.043136 0.082 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2698(14) . ?
Pd1 P1 2.2771(17) . ?
Pd1 S1 2.3118(14) . ?
Pd1 S2 2.3166(18) . ?
S1 C51 1.768(3) . ?
Na1 O3S 2.336(3) . ?
Na1 O2S 2.388(3) . ?
Na1 O5 2.500(3) . ?
Na1 O2 2.521(3) . ?
Na1 O3 2.551(3) . ?
Na1 O1 2.559(3) . ?
Na1 O4 2.583(3) . ?
O1 C53 1.394(4) . ?
O1 C54 1.444(4) . ?
P1 C21 1.811(3) . ?
P1 C11 1.817(3) . ?
P1 C48 1.836(3) . ?
C1S Cl2S 1.758(4) . ?
C1S Cl1S 1.766(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
B1 C81 1.647(5) . ?
B1 C101 1.653(5) . ?
B1 C71 1.657(5) . ?
B1 C91 1.659(5) . ?
S2 C64 1.768(3) . ?
O2S C2S 1.411(5) . ?
O2S H2S 0.92(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2 C55 1.422(4) . ?
O2 C56 1.424(4) . ?
P2 C31 1.812(3) . ?
P2 C41 1.816(3) . ?
P2 C47 1.843(3) . ?
O3S C3S 1.427(5) . ?
O3S H3S 0.92(4) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O3 C58 1.424(5) . ?
O3 C57 1.432(4) . ?
O4 C60 1.427(4) . ?
O4 C59 1.436(4) . ?
O5 C62 1.382(4) . ?
O5 C61 1.434(4) . ?
C11 C12 1.388(5) . ?
C11 C16 1.398(5) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.394(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.400(5) . ?
C31 C32 1.401(4) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.379(5) . ?
C41 C46 1.397(4) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.525(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 C64 1.392(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C62 1.397(5) . ?
C54 C55 1.497(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.500(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.506(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.496(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.376(4) . ?
C63 C64 1.416(4) . ?
C63 H63 0.9500 . ?
C71 C72 1.408(5) . ?
C71 C76 1.408(5) . ?
C72 C73 1.395(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.401(4) . ?
C81 C82 1.412(5) . ?
C82 C83 1.387(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.395(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.395(4) . ?
C91 C92 1.408(5) . ?
C92 C93 1.391(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.386(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.382(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.395(5) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.408(5) . ?
C101 C106 1.413(4) . ?
C102 C103 1.383(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O4S C4S 1.418(6) . ?
O4S H4S 0.94(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

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 84.22(3) . . ?
P2 Pd1 S1 179.23(3) . . ?
P1 Pd1 S1 95.04(3) . . ?
P2 Pd1 S2 91.24(3) . . ?
P1 Pd1 S2 175.46(3) . . ?
S1 Pd1 S2 89.49(3) . . ?
C51 S1 Pd1 103.12(11) . . ?
O3S Na1 O2S 83.62(12) . . ?
O3S Na1 O5 146.18(11) . . ?
O2S Na1 O5 92.50(11) . . ?
O3S Na1 O2 85.24(11) . . ?
O2S Na1 O2 164.38(12) . . ?
O5 Na1 O2 90.67(10) . . ?
O3S Na1 O3 95.85(11) . . ?
O2S Na1 O3 125.60(11) . . ?
O5 Na1 O3 113.20(9) . . ?
O2 Na1 O3 66.46(9) . . ?
O3S Na1 O1 84.25(11) . . ?
O2S Na1 O1 101.41(11) . . ?
O5 Na1 O1 63.53(8) . . ?
O2 Na1 O1 66.52(8) . . ?
O3 Na1 O1 132.80(10) . . ?
O3S Na1 O4 147.88(11) . . ?
O2S Na1 O4 85.94(11) . . ?
O5 Na1 O4 64.43(8) . . ?
O2 Na1 O4 109.17(10) . . ?
O3 Na1 O4 66.34(10) . . ?
O1 Na1 O4 127.66(10) . . ?
C53 O1 C54 115.6(3) . . ?
C53 O1 Na1 114.91(19) . . ?
C54 O1 Na1 112.67(19) . . ?
C21 P1 C11 104.56(14) . . ?
C21 P1 C48 104.27(15) . . ?
C11 P1 C48 105.63(15) . . ?
C21 P1 Pd1 111.09(11) . . ?
C11 P1 Pd1 121.81(10) . . ?
C48 P1 Pd1 108.06(10) . . ?
Cl2S C1S Cl1S 112.0(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C81 B1 C101 111.3(3) . . ?
C81 B1 C71 109.0(3) . . ?
C101 B1 C71 108.9(2) . . ?
C81 B1 C91 110.8(2) . . ?
C101 B1 C91 108.2(3) . . ?
C71 B1 C91 108.6(3) . . ?
C64 S2 Pd1 102.84(11) . . ?
C2S O2S Na1 124.0(3) . . ?
C2S O2S H2S 103(3) . . ?
Na1 O2S H2S 133(3) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C55 O2 C56 114.3(3) . . ?
C55 O2 Na1 113.1(2) . . ?
C56 O2 Na1 114.9(2) . . ?
C31 P2 C41 107.89(15) . . ?
C31 P2 C47 104.37(15) . . ?
C41 P2 C47 104.76(14) . . ?
C31 P2 Pd1 112.98(11) . . ?
C41 P2 Pd1 116.61(11) . . ?
C47 P2 Pd1 109.23(10) . . ?
C3S O3S Na1 132.5(3) . . ?
C3S O3S H3S 102(3) . . ?
Na1 O3S H3S 118(3) . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C58 O3 C57 112.9(3) . . ?
C58 O3 Na1 117.3(2) . . ?
C57 O3 Na1 111.9(2) . . ?
C60 O4 C59 114.1(3) . . ?
C60 O4 Na1 109.8(2) . . ?
C59 O4 Na1 110.2(2) . . ?
C62 O5 C61 117.6(2) . . ?
C62 O5 Na1 118.18(19) . . ?
C61 O5 Na1 119.74(18) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 121.9(2) . . ?
C16 C11 P1 118.6(2) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P1 121.0(2) . . ?
C22 C21 P1 119.9(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 P2 120.2(2) . . ?
C32 C31 P2 120.4(3) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C41 C46 120.1(3) . . ?
C42 C41 P2 122.6(2) . . ?
C46 C41 P2 117.3(2) . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 119.4(3) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C48 C47 P2 107.6(2) . . ?
C48 C47 H47A 110.2 . . ?
P2 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
P2 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 P1 107.6(2) . . ?
C47 C48 H48A 110.2 . . ?
P1 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
P1 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C64 C51 C52 119.2(3) . . ?
C64 C51 S1 121.6(2) . . ?
C52 C51 S1 119.2(2) . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 O1 120.8(3) . . ?
C52 C53 C62 120.2(3) . . ?
O1 C53 C62 118.9(3) . . ?
O1 C54 C55 110.6(3) . . ?
O1 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
O1 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
O2 C55 C54 106.9(3) . . ?
O2 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
O2 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
O2 C56 C57 106.5(3) . . ?
O2 C56 H56A 110.4 . . ?
C57 C56 H56A 110.4 . . ?
O2 C56 H56B 110.4 . . ?
C57 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O3 C57 C56 110.7(3) . . ?
O3 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O3 C58 C59 108.6(3) . . ?
O3 C58 H58A 110.0 . . ?
C59 C58 H58A 110.0 . . ?
O3 C58 H58B 110.0 . . ?
C59 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O4 C59 C58 112.2(3) . . ?
O4 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
O4 C59 H59B 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O4 C60 C61 107.9(3) . . ?
O4 C60 H60A 110.1 . . ?
C61 C60 H60A 110.1 . . ?
O4 C60 H60B 110.1 . . ?
C61 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O5 C61 C60 106.6(3) . . ?
O5 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
O5 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C63 C62 O5 125.2(3) . . ?
C63 C62 C53 119.5(3) . . ?
O5 C62 C53 115.3(3) . . ?
C62 C63 C64 120.8(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C51 C64 C63 119.4(3) . . ?
C51 C64 S2 122.1(2) . . ?
C63 C64 S2 118.5(2) . . ?
C72 C71 C76 114.5(3) . . ?
C72 C71 B1 122.7(3) . . ?
C76 C71 B1 122.7(3) . . ?
C73 C72 C71 123.0(3) . . ?
C73 C72 H72 118.5 . . ?
C71 C72 H72 118.5 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 118.7(3) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
C74 C75 C76 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C86 C81 C82 114.0(3) . . ?
C86 C81 B1 123.3(3) . . ?
C82 C81 B1 122.7(3) . . ?
C83 C82 C81 123.4(3) . . ?
C83 C82 H82 118.3 . . ?
C81 C82 H82 118.3 . . ?
C84 C83 C82 120.4(3) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 118.3(3) . . ?
C85 C84 H84 120.9 . . ?
C83 C84 H84 120.9 . . ?
C84 C85 C86 120.6(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 123.2(3) . . ?
C85 C86 H86 118.4 . . ?
C81 C86 H86 118.4 . . ?
C96 C91 C92 114.9(3) . . ?
C96 C91 B1 123.3(3) . . ?
C92 C91 B1 121.8(3) . . ?
C93 C92 C91 122.7(3) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 120.4(3) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C93 118.8(3) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C95 C96 120.0(3) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 123.3(3) . . ?
C95 C96 H96 118.4 . . ?
C91 C96 H96 118.4 . . ?
C102 C101 C106 114.4(3) . . ?
C102 C101 B1 124.1(3) . . ?
C106 C101 B1 121.4(3) . . ?
C103 C102 C101 123.2(3) . . ?
C103 C102 H102 118.4 . . ?
C101 C102 H102 118.4 . . ?
C102 C103 C104 120.6(3) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C105 C104 C103 118.1(3) . . ?
C105 C104 H104 121.0 . . ?
C103 C104 H104 121.0 . . ?
C104 C105 C106 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 122.8(3) . . ?
C105 C106 H106 118.6 . . ?
C101 C106 H106 118.6 . . ?
C4S O4S H4S 120(4) . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_JW003
_database_code_depnum_ccdc_archive 'CCDC 1972249'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 O2 P2 Pd S2'
_chemical_formula_sum            'C35 H32 O2 P2 Pd S2'
_chemical_formula_weight         717.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.4906(12)
_cell_length_b                   12.9099(14)
_cell_length_c                   21.333(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3164.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8934
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
Sadabs Bruker AXS, Madison, WI, USA.  
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            36543
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7243
_reflns_number_gt                6713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT, v6.45a'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury v3.0'
_computing_publication_material  'Bruker SHELXTL XCIF'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.4986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7243
_refine_ls_number_parameters     435
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.19953(3) 0.04566(2) 0.34205(2) 0.01782(9) Uani 1 1 d . . . . .
P1 P -0.23197(10) 0.21865(8) 0.34796(6) 0.0233(2) Uani 1 1 d D . . . .
S1 S -0.37742(10) 0.01500(9) 0.38695(6) 0.0270(3) Uani 1 1 d . . . . .
O1 O -0.5962(4) -0.3138(4) 0.4451(3) 0.0770(16) Uani 1 1 d . . . . .
C1 C -0.6043(7) -0.3748(7) 0.4960(4) 0.080(2) Uani 1 1 d . . . . .
H1A H -0.687900 -0.382376 0.506275 0.096 Uiso 1 1 calc R U . . .
H1B H -0.567459 -0.337708 0.531424 0.096 Uiso 1 1 calc R U . . .
S2 S -0.16429(9) -0.13003(8) 0.34226(6) 0.0242(2) Uani 1 1 d . . . . .
P2 P -0.03908(10) 0.08905(9) 0.28568(5) 0.0205(2) Uani 1 1 d . . . . .
O2 O -0.3921(4) -0.4392(3) 0.42402(17) 0.0437(10) Uani 1 1 d . . . . .
C2 C -0.5530(7) -0.4802(5) 0.4933(3) 0.060(2) Uani 1 1 d . . . . .
H2A H -0.588461 -0.519051 0.458147 0.072 Uiso 1 1 calc R U . . .
H2B H -0.571341 -0.517606 0.532635 0.072 Uiso 1 1 calc R U . . .
C3 C -0.4235(6) -0.4766(5) 0.4847(3) 0.0561(18) Uani 1 1 d . . . . .
H3A H -0.389094 -0.430935 0.517006 0.067 Uiso 1 1 calc R U . . .
H3B H -0.391088 -0.546968 0.490539 0.067 Uiso 1 1 calc R U . . .
C11 C -0.3799(4) -0.1195(4) 0.3976(2) 0.0240(10) Uani 1 1 d . . . . .
C12 C -0.4788(4) -0.1660(4) 0.4230(2) 0.0351(12) Uani 1 1 d . . . . .
H12 H -0.542708 -0.123735 0.435119 0.042 Uiso 1 1 calc R U . . .
C13 C -0.4861(5) -0.2719(5) 0.4311(3) 0.0419(14) Uani 1 1 d . . . . .
C14 C -0.3909(5) -0.3335(4) 0.4175(2) 0.0331(12) Uani 1 1 d . . . . .
C15 C -0.2939(5) -0.2884(3) 0.3921(2) 0.0265(10) Uani 1 1 d . . . . .
H15 H -0.228658 -0.330771 0.382511 0.032 Uiso 1 1 calc R U . . .
C16 C -0.2874(4) -0.1827(3) 0.3798(2) 0.0225(9) Uani 1 1 d . . . . .
C21 C -0.3728(4) 0.2645(3) 0.3221(2) 0.0241(10) Uani 1 1 d D . . . .
C22 C -0.4262(5) 0.2145(4) 0.2727(3) 0.0376(13) Uani 1 1 d D . . . .
H22 H -0.393335 0.152712 0.256288 0.045 Uiso 1 1 calc R U . . .
C23 C -0.5276(5) 0.2542(4) 0.2471(3) 0.0417(14) Uani 1 1 d D . . . .
H23 H -0.562883 0.220509 0.212370 0.050 Uiso 1 1 calc R U . . .
C24 C -0.5769(4) 0.3414(4) 0.2715(2) 0.0375(13) Uani 1 1 d D . . . .
H24 H -0.646641 0.368051 0.253841 0.045 Uiso 1 1 calc R U . . .
C25 C -0.5265(5) 0.3903(5) 0.3211(3) 0.0407(14) Uani 1 1 d D . . . .
H25 H -0.562229 0.450081 0.338561 0.049 Uiso 1 1 calc R U . . .
C26 C -0.4226(4) 0.3530(3) 0.3465(2) 0.0287(10) Uani 1 1 d D . . . .
H26 H -0.386444 0.388318 0.380304 0.034 Uiso 1 1 calc R U . . .
C31 C -0.1936(14) 0.2822(12) 0.4210(5) 0.025(3) Uani 0.5 1 d D U P A 1
C32 C -0.1539(12) 0.3820(10) 0.4255(5) 0.054(4) Uani 0.5 1 d D U P A 1
H32 H -0.143913 0.424300 0.389474 0.065 Uiso 0.5 1 calc R U P A 1
C33 C -0.1294(12) 0.4182(11) 0.4847(6) 0.060(4) Uani 0.5 1 d D U P A 1
H33 H -0.101329 0.487166 0.488444 0.072 Uiso 0.5 1 calc R U P A 1
C34 C -0.1421(14) 0.3634(11) 0.5371(7) 0.046(4) Uani 0.5 1 d D U P A 1
H34 H -0.125043 0.393189 0.576803 0.055 Uiso 0.5 1 calc R U P A 1
C35 C -0.1796(17) 0.2651(10) 0.5328(6) 0.069(5) Uani 0.5 1 d D U P A 1
H35 H -0.187177 0.223412 0.569333 0.082 Uiso 0.5 1 calc R U P A 1
C36 C -0.2079(13) 0.2242(8) 0.4726(5) 0.050(3) Uani 0.5 1 d D U P A 1
H36 H -0.237037 0.155618 0.469034 0.060 Uiso 0.5 1 calc R U P A 1
C31A C -0.2222(13) 0.2622(11) 0.4304(5) 0.022(3) Uani 0.5 1 d D U P A 2
C32A C -0.3075(11) 0.2399(7) 0.4749(4) 0.037(2) Uani 0.5 1 d D U P A 2
H32A H -0.375373 0.202984 0.462699 0.044 Uiso 0.5 1 calc R U P A 2
C33A C -0.2945(14) 0.2711(8) 0.5365(4) 0.055(3) Uani 0.5 1 d D U P A 2
H33A H -0.353563 0.254067 0.565958 0.067 Uiso 0.5 1 calc R U P A 2
C34A C -0.2015(15) 0.3244(12) 0.5560(6) 0.066(4) Uani 0.5 1 d D U P A 2
H34A H -0.197067 0.349304 0.597864 0.080 Uiso 0.5 1 calc R U P A 2
C35A C -0.1140(17) 0.3423(16) 0.5151(7) 0.078(7) Uani 0.5 1 d D U P A 2
H35A H -0.044053 0.373494 0.529396 0.094 Uiso 0.5 1 calc R U P A 2
C36A C -0.1255(11) 0.3149(12) 0.4506(6) 0.058(4) Uani 0.5 1 d D U P A 2
H36A H -0.066200 0.333236 0.421606 0.069 Uiso 0.5 1 calc R U P A 2
C41 C 0.1028(4) 0.0310(3) 0.2977(2) 0.0229(9) Uani 1 1 d . . . . .
C42 C 0.1968(5) 0.0630(4) 0.2613(2) 0.0360(11) Uani 1 1 d . . . . .
H42 H 0.185827 0.114847 0.230257 0.043 Uiso 1 1 calc R U . . .
C43 C 0.3048(5) 0.0206(4) 0.2699(3) 0.0412(13) Uani 1 1 d . . . . .
H43 H 0.368378 0.042929 0.244848 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3213(4) -0.0553(4) 0.3152(3) 0.0378(12) Uani 1 1 d . . . . .
H44 H 0.396126 -0.084992 0.321203 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2297(4) -0.0872(4) 0.3512(3) 0.0380(12) Uani 1 1 d . . . . .
H45 H 0.240844 -0.139357 0.382039 0.046 Uiso 1 1 calc R U . . .
C46 C 0.1198(4) -0.0434(4) 0.3428(2) 0.0288(9) Uani 1 1 d . . . . .
H46 H 0.056549 -0.065068 0.368333 0.035 Uiso 1 1 calc R U . . .
C51 C -0.0693(4) 0.0725(3) 0.2024(2) 0.0233(10) Uani 1 1 d . . . . .
C52 C -0.0354(5) 0.1429(4) 0.1571(3) 0.0436(13) Uani 1 1 d . . . . .
H52 H 0.003528 0.204702 0.169178 0.052 Uiso 1 1 calc R U . . .
C53 C -0.0574(6) 0.1246(5) 0.0943(3) 0.0551(18) Uani 1 1 d . . . . .
H53 H -0.032100 0.172963 0.063682 0.066 Uiso 1 1 calc R U . . .
C54 C -0.1154(5) 0.0372(5) 0.0763(2) 0.0503(15) Uani 1 1 d . . . . .
H54 H -0.131511 0.024883 0.033221 0.060 Uiso 1 1 calc R U . . .
C55 C -0.1499(5) -0.0326(5) 0.1209(2) 0.0443(14) Uani 1 1 d . . . . .
H55 H -0.189407 -0.093891 0.108443 0.053 Uiso 1 1 calc R U . . .
C56 C -0.1285(5) -0.0156(4) 0.1835(2) 0.0315(11) Uani 1 1 d . . . . .
H56 H -0.154390 -0.064298 0.213767 0.038 Uiso 1 1 calc R U . . .
C61 C -0.1292(4) 0.2840(4) 0.2958(3) 0.0340(12) Uani 1 1 d . . . . .
H61A H -0.160427 0.284614 0.252581 0.041 Uiso 1 1 calc R U . . .
H61B H -0.118621 0.356628 0.309544 0.041 Uiso 1 1 calc R U . . .
C62 C -0.0131(4) 0.2283(4) 0.2969(2) 0.0282(10) Uani 1 1 d . . . . .
H62A H 0.026264 0.240254 0.337543 0.034 Uiso 1 1 calc R U . . .
H62B H 0.037582 0.254991 0.263069 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2677(11) . ?
Pd1 P2 2.2713(12) . ?
Pd1 S1 2.2918(12) . ?
Pd1 S2 2.3041(11) . ?
P1 C21 1.810(4) . ?
P1 C31 1.815(10) . ?
P1 C61 1.828(5) . ?
P1 C31A 1.850(9) . ?
S1 C11 1.752(5) . ?
O1 C1 1.345(9) . ?
O1 C13 1.408(7) . ?
C1 C2 1.484(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
S2 C16 1.762(5) . ?
P2 C41 1.812(5) . ?
P2 C51 1.822(5) . ?
P2 C62 1.837(5) . ?
O2 C14 1.372(6) . ?
O2 C3 1.427(6) . ?
C2 C3 1.500(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C16 1.392(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C14 C15 1.370(7) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C21 C22 1.378(7) . ?
C21 C26 1.380(6) . ?
C22 C23 1.385(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.342(14) . ?
C31 C32 1.370(15) . ?
C32 C33 1.375(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.332(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.343(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.426(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C36A 1.372(14) . ?
C31A C32A 1.395(14) . ?
C32A C33A 1.383(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.338(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.352(17) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.426(15) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41 C46 1.374(6) . ?
C41 C42 1.393(7) . ?
C42 C43 1.369(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.383(6) . ?
C51 C56 1.386(6) . ?
C52 C53 1.382(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.516(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 85.41(4) . . ?
P1 Pd1 S1 90.01(4) . . ?
P2 Pd1 S1 171.06(5) . . ?
P1 Pd1 S2 176.64(5) . . ?
P2 Pd1 S2 95.80(4) . . ?
S1 Pd1 S2 89.20(4) . . ?
C21 P1 C31 109.4(6) . . ?
C21 P1 C61 104.0(2) . . ?
C31 P1 C61 99.0(5) . . ?
C21 P1 C31A 104.2(5) . . ?
C61 P1 C31A 113.5(4) . . ?
C21 P1 Pd1 116.87(15) . . ?
C31 P1 Pd1 116.9(5) . . ?
C61 P1 Pd1 108.32(16) . . ?
C31A P1 Pd1 110.0(5) . . ?
C11 S1 Pd1 103.88(16) . . ?
C1 O1 C13 117.3(6) . . ?
O1 C1 C2 118.6(7) . . ?
O1 C1 H1A 107.7 . . ?
C2 C1 H1A 107.7 . . ?
O1 C1 H1B 107.7 . . ?
C2 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C16 S2 Pd1 103.85(15) . . ?
C41 P2 C51 105.1(2) . . ?
C41 P2 C62 103.9(2) . . ?
C51 P2 C62 105.8(2) . . ?
C41 P2 Pd1 123.59(15) . . ?
C51 P2 Pd1 109.43(15) . . ?
C62 P2 Pd1 107.69(16) . . ?
C14 O2 C3 115.5(4) . . ?
C1 C2 C3 111.7(6) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O2 C3 C2 111.9(6) . . ?
O2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
O2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 S1 122.2(4) . . ?
C12 C11 S1 119.3(4) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 O1 117.4(5) . . ?
C14 C13 O1 122.3(5) . . ?
C15 C14 O2 118.1(5) . . ?
C15 C14 C13 118.8(5) . . ?
O2 C14 C13 122.9(5) . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 118.8(4) . . ?
C15 C16 S2 120.4(4) . . ?
C11 C16 S2 120.7(3) . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 P1 118.6(4) . . ?
C26 C21 P1 121.8(3) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.6(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C36 C31 C32 120.5(10) . . ?
C36 C31 P1 115.0(9) . . ?
C32 C31 P1 124.5(10) . . ?
C31 C32 C33 116.9(11) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 H32 121.5 . . ?
C34 C33 C32 124.6(12) . . ?
C34 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
C35 C34 C33 118.7(12) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 118.9(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120.4(10) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36A C31A C32A 117.3(10) . . ?
C36A C31A P1 119.9(10) . . ?
C32A C31A P1 122.8(8) . . ?
C33A C32A C31A 120.7(12) . . ?
C33A C32A H32A 119.6 . . ?
C31A C32A H32A 119.6 . . ?
C34A C33A C32A 122.1(12) . . ?
C34A C33A H33A 118.9 . . ?
C32A C33A H33A 118.9 . . ?
C33A C34A C35A 118.8(12) . . ?
C33A C34A H34A 120.6 . . ?
C35A C34A H34A 120.6 . . ?
C34A C35A C36A 120.8(14) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C31A C36A C35A 120.0(13) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C46 C41 C42 119.2(4) . . ?
C46 C41 P2 121.1(3) . . ?
C42 C41 P2 119.7(4) . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.1(4) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C52 C51 C56 118.3(4) . . ?
C52 C51 P2 123.5(4) . . ?
C56 C51 P2 118.3(3) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.2(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 121.2(5) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 P1 109.9(3) . . ?
C62 C61 H61A 109.7 . . ?
P1 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
P1 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 P2 108.6(3) . . ?
C61 C62 H62A 110.0 . . ?
P2 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
P2 C62 H62B 110.0 . . ?
H62A C62 H62B 108.3 . . ?

_refine_diff_density_max         1.016
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_jw008_2019_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972253'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 O2 P2 Pd S2'
_chemical_formula_sum            'C36 H36 O2 P2 Pd S2'
_chemical_formula_weight         733.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.247(3)
_cell_length_b                   13.509(4)
_cell_length_c                   23.332(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.730(3)
_cell_angle_gamma                90
_cell_volume                     3858.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.57

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2016/2 Bruker AXS Madison WI USA
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43280
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8830
_reflns_number_gt                8055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 Original data re-refined using SHELXL-2017, SQUEEZE
 reapplied and re-refined to conform to latest format cif file.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+2.2912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00079(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8830
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.12693(2) 0.18472(2) 0.78897(2) 0.02269(7) Uani 1 1 d . . . . .
P1 P 0.15860(4) 0.10061(4) 0.70757(2) 0.02399(11) Uani 1 1 d . . . . .
S1 S 0.08309(5) 0.26681(4) 0.87111(2) 0.03151(12) Uani 1 1 d . . . . .
O1 O 0.20460(13) 0.60374(11) 0.95445(6) 0.0313(3) Uani 1 1 d . . . . .
S2 S 0.22464(4) 0.32064(4) 0.76081(2) 0.02642(11) Uani 1 1 d . . . . .
P2 P 0.03994(4) 0.04382(4) 0.81614(2) 0.02337(11) Uani 1 1 d . . . . .
O2 O 0.31151(16) 0.65193(12) 0.86446(7) 0.0441(4) Uani 1 1 d . . . . .
C11 C 0.15370(16) 0.37919(14) 0.86640(8) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.14926(16) 0.44568(15) 0.91241(8) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.108996 0.428466 0.945124 0.031 Uiso 1 1 calc R U . . .
C13 C 0.20213(17) 0.53529(15) 0.91100(8) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.26048(18) 0.56153(15) 0.86219(9) 0.0301(4) Uani 1 1 d . . . . .
C15 C 0.26411(17) 0.49644(15) 0.81662(9) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.302156 0.514713 0.783349 0.034 Uiso 1 1 calc R U . . .
C16 C 0.21256(16) 0.40376(14) 0.81864(8) 0.0238(4) Uani 1 1 d . . . . .
C21 C 0.15219(19) 0.57638(16) 1.00593(9) 0.0319(4) Uani 1 1 d . . . . .
H21A H 0.184331 0.514546 1.021749 0.038 Uiso 1 1 calc R U . . .
H21B H 0.073131 0.565616 0.998278 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1700(2) 0.66093(17) 1.04777(9) 0.0354(5) Uani 1 1 d . . . . .
H22A H 0.248292 0.667985 1.056812 0.053 Uiso 1 1 calc R U . . .
H22B H 0.131245 0.647111 1.083018 0.053 Uiso 1 1 calc R U . . .
H22C H 0.142048 0.722411 1.030544 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3999(2) 0.6672(2) 0.82670(12) 0.0463(6) Uani 1 1 d . . . . .
H23A H 0.371852 0.672712 0.786590 0.056 Uiso 1 1 calc R U . . .
H23B H 0.451469 0.610826 0.829237 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4566(3) 0.7609(2) 0.84454(14) 0.0574(7) Uani 1 1 d . . . . .
H24A H 0.404480 0.815908 0.842688 0.086 Uiso 1 1 calc R U . . .
H24B H 0.516548 0.774125 0.818731 0.086 Uiso 1 1 calc R U . . .
H24C H 0.485882 0.753931 0.883888 0.086 Uiso 1 1 calc R U . . .
C31 C 0.28464(16) 0.03006(16) 0.71153(9) 0.0279(4) Uani 1 1 d . . . . .
C32 C 0.3097(2) -0.0356(2) 0.66778(12) 0.0479(6) Uani 1 1 d . . . . .
H32 H 0.261789 -0.041744 0.635173 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4041(2) -0.0920(2) 0.67169(14) 0.0539(7) Uani 1 1 d . . . . .
H33 H 0.420769 -0.136778 0.641809 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4737(2) -0.0832(2) 0.71874(14) 0.0517(7) Uani 1 1 d . . . . .
H34 H 0.538369 -0.121961 0.721496 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4496(2) -0.0181(2) 0.76173(13) 0.0525(7) Uani 1 1 d . . . . .
H35 H 0.497539 -0.012460 0.794330 0.063 Uiso 1 1 calc R U . . .
C36 C 0.35554(19) 0.03968(19) 0.75807(10) 0.0381(5) Uani 1 1 d . . . . .
H36 H 0.340361 0.085607 0.787617 0.046 Uiso 1 1 calc R U . . .
C41 C 0.15985(18) 0.16304(17) 0.63888(8) 0.0294(4) Uani 1 1 d . . . . .
C42 C 0.2558(2) 0.1854(3) 0.61360(12) 0.0596(9) Uani 1 1 d . . . . .
H42 H 0.323155 0.169020 0.632493 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2559(3) 0.2320(3) 0.56058(14) 0.0755(11) Uani 1 1 d . . . . .
H43 H 0.323484 0.247991 0.543871 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1619(3) 0.2546(2) 0.53262(11) 0.0573(8) Uani 1 1 d . . . . .
H44 H 0.162589 0.283539 0.495525 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0651(3) 0.2355(2) 0.55813(15) 0.0650(9) Uani 1 1 d . . . . .
H45 H -0.001612 0.253846 0.539200 0.078 Uiso 1 1 calc R U . . .
C46 C 0.0630(2) 0.1898(2) 0.61111(14) 0.0513(7) Uani 1 1 d . . . . .
H46 H -0.004771 0.176788 0.628374 0.062 Uiso 1 1 calc R U . . .
C51 C 0.09880(16) -0.01652(15) 0.87942(9) 0.0263(4) Uani 1 1 d . . . . .
C52 C 0.1587(2) -0.10323(19) 0.87842(11) 0.0455(6) Uani 1 1 d . . . . .
H52 H 0.166994 -0.136950 0.843089 0.055 Uiso 1 1 calc R U . . .
C53 C 0.2068(3) -0.1418(2) 0.92821(13) 0.0577(8) Uani 1 1 d . . . . .
H53 H 0.246896 -0.201959 0.926835 0.069 Uiso 1 1 calc R U . . .
C54 C 0.1968(2) -0.09381(18) 0.97872(11) 0.0442(6) Uani 1 1 d . . . . .
H54 H 0.231637 -0.119278 1.012523 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1362(3) -0.0083(2) 0.98121(11) 0.0534(7) Uani 1 1 d . . . . .
H55 H 0.128466 0.024920 1.016748 0.064 Uiso 1 1 calc R U . . .
C56 C 0.0865(3) 0.02928(19) 0.93173(11) 0.0514(7) Uani 1 1 d . . . . .
H56 H 0.043287 0.087487 0.933813 0.062 Uiso 1 1 calc R U . . .
C61 C -0.10339(17) 0.05959(17) 0.83144(9) 0.0298(4) Uani 1 1 d . . . . .
C62 C -0.16242(19) -0.0168(2) 0.85584(10) 0.0408(5) Uani 1 1 d . . . . .
H62 H -0.128275 -0.078731 0.863624 0.049 Uiso 1 1 calc R U . . .
C63 C -0.2711(2) -0.0026(3) 0.86881(12) 0.0613(9) Uani 1 1 d . . . . .
H63 H -0.311379 -0.054589 0.885621 0.074 Uiso 1 1 calc R U . . .
C64 C -0.3202(2) 0.0867(3) 0.85729(14) 0.0699(11) Uani 1 1 d . . . . .
H64 H -0.394239 0.096705 0.866876 0.084 Uiso 1 1 calc R U . . .
C65 C -0.2638(2) 0.1615(3) 0.83220(17) 0.0696(11) Uani 1 1 d . . . . .
H65 H -0.299467 0.222436 0.823638 0.083 Uiso 1 1 calc R U . . .
C66 C -0.1539(2) 0.1491(2) 0.81898(13) 0.0478(6) Uani 1 1 d . . . . .
H66 H -0.114565 0.201284 0.801743 0.057 Uiso 1 1 calc R U . . .
C71 C 0.04550(17) -0.04758(15) 0.75781(9) 0.0291(4) Uani 1 1 d . . . . .
H71A H 0.110677 -0.090221 0.763474 0.035 Uiso 1 1 calc R U . . .
H71B H -0.020243 -0.090206 0.757961 0.035 Uiso 1 1 calc R U . . .
C72 C 0.05096(16) 0.00649(16) 0.70073(8) 0.0291(4) Uani 1 1 d . . . . .
H72A H -0.020126 0.038227 0.691135 0.035 Uiso 1 1 calc R U . . .
H72B H 0.067904 -0.040740 0.669803 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2569(7) . ?
Pd1 P2 2.2805(7) . ?
Pd1 S1 2.2918(7) . ?
Pd1 S2 2.2985(7) . ?
P1 C41 1.811(2) . ?
P1 C31 1.814(2) . ?
P1 C72 1.835(2) . ?
S1 C11 1.752(2) . ?
O1 C13 1.372(2) . ?
O1 C21 1.428(2) . ?
S2 C16 1.765(2) . ?
P2 C61 1.814(2) . ?
P2 C51 1.817(2) . ?
P2 C71 1.840(2) . ?
O2 C14 1.372(3) . ?
O2 C23 1.432(3) . ?
C11 C16 1.386(3) . ?
C11 C12 1.402(3) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.404(3) . ?
C15 H15 0.9500 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C36 1.376(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.364(4) . ?
C41 C46 1.382(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.342(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.381(3) . ?
C51 C52 1.382(3) . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.354(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.385(3) . ?
C61 C62 1.392(3) . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.400(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.522(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 84.68(2) . . ?
P1 Pd1 S1 176.25(2) . . ?
P2 Pd1 S1 92.77(2) . . ?
P1 Pd1 S2 93.29(2) . . ?
P2 Pd1 S2 176.271(19) . . ?
S1 Pd1 S2 89.40(2) . . ?
C41 P1 C31 105.05(10) . . ?
C41 P1 C72 105.72(10) . . ?
C31 P1 C72 104.38(10) . . ?
C41 P1 Pd1 121.09(7) . . ?
C31 P1 Pd1 112.91(7) . . ?
C72 P1 Pd1 106.31(7) . . ?
C11 S1 Pd1 103.79(7) . . ?
C13 O1 C21 116.54(16) . . ?
C16 S2 Pd1 103.50(7) . . ?
C61 P2 C51 104.80(10) . . ?
C61 P2 C71 106.37(9) . . ?
C51 P2 C71 106.10(10) . . ?
C61 P2 Pd1 114.80(8) . . ?
C51 P2 Pd1 115.04(7) . . ?
C71 P2 Pd1 109.05(7) . . ?
C14 O2 C23 117.19(18) . . ?
C16 C11 C12 119.70(18) . . ?
C16 C11 S1 121.85(15) . . ?
C12 C11 S1 118.45(15) . . ?
C13 C12 C11 121.14(18) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O1 C13 C12 125.19(18) . . ?
O1 C13 C14 115.32(18) . . ?
C12 C13 C14 119.49(18) . . ?
O2 C14 C15 124.82(19) . . ?
O2 C14 C13 115.76(18) . . ?
C15 C14 C13 119.42(19) . . ?
C14 C15 C16 121.13(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.09(17) . . ?
C11 C16 S2 121.33(15) . . ?
C15 C16 S2 119.58(15) . . ?
O1 C21 C22 106.70(18) . . ?
O1 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 107.7(2) . . ?
O2 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O2 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C31 C32 119.4(2) . . ?
C36 C31 P1 120.42(17) . . ?
C32 C31 P1 120.18(17) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.8(2) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 P1 121.08(18) . . ?
C46 C41 P1 120.4(2) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 119.8(3) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C56 C51 C52 117.8(2) . . ?
C56 C51 P2 117.78(17) . . ?
C52 C51 P2 124.34(17) . . ?
C51 C52 C53 121.1(2) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 121.0(2) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C66 C61 C62 119.9(2) . . ?
C66 C61 P2 119.33(19) . . ?
C62 C61 P2 120.72(18) . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 119.0(3) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C72 C71 P2 109.18(14) . . ?
C72 C71 H71A 109.8 . . ?
P2 C71 H71A 109.8 . . ?
C72 C71 H71B 109.8 . . ?
P2 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
C71 C72 P1 107.87(13) . . ?
C71 C72 H72A 110.1 . . ?
P1 C72 H72A 110.1 . . ?
C71 C72 H72B 110.1 . . ?
P1 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_lw089_3rdxtal_p21_c_acopy
_database_code_depnum_ccdc_archive 'CCDC 1972239'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_lw089_3rdxtal_p21_c_acopy 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: this was the best of multiple crystals examined which were all weakly
diffracting. A data collection strategy was employed to maximize data quality 
to 50.5 degrees (99% coverage with 5681/6471 observed (I>2s(I)) reflections). 
While the final data parameter ratio (8.2:1) was a little lower than desirable,
the connectivity was clearly resolved. 
;
_vrf_PLAT342_lw089_3rdxtal_p21_c_acopy 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............
RESPONSE: Shortage of high angle data from a weakly diffracting crystal. 
;
# end Validation Reply Form

_audit_creation_date             2019-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H66 B Fe Na O5 P2 Pt S2'
_chemical_formula_sum            'C72 H66 B Fe Na O5 P2 Pt S2'
_chemical_formula_weight         1422.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8886(6)
_cell_length_b                   33.2871(17)
_cell_length_c                   17.9102(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.0570(10)
_cell_angle_gamma                90
_cell_volume                     6238.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.358
_cell_measurement_theta_min      3.984
_shelx_estimated_absorpt_T_max   0.492
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    7.587
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.7183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       thin
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59803
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        50.485
_diffrn_reflns_theta_max         50.485
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5681
_reflns_number_total             6471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -3.703
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.271
_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)+242.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2065
_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
 C14-O5 \\sim C14A-O5 \\sim C13-O4 \\sim C13A-O4
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C12-O4 \\sim C12A-O4 \\sim C11-O3 \\sim C11A-O3
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 O3-C10 \\sim O3-C10A \\sim O2-C9 \\sim O2-C9A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
5. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(2)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C9A(H9AA,H9AB),
 C10A(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C11A(H11C,H11D), C12A(H12C,
 H12D), C13(H13A,H13B), C14(H14A,H14B), C13A(H13C,H13D), C14A(H14C,H14D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
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 0.50993(8) 0.70774(2) 0.60081(4) 0.0224(3) Uani 1 1 d . U . . .
Fe1 Fe 0.4720(3) 0.78024(9) 0.78785(16) 0.0309(8) Uani 1 1 d . U . . .
S1 S 0.3709(4) 0.66731(14) 0.5124(3) 0.0242(11) Uani 1 1 d . U . . .
S2 S 0.6736(4) 0.66383(15) 0.5937(3) 0.0295(12) Uani 1 1 d . U . . .
P1 P 0.3407(5) 0.74533(15) 0.6077(3) 0.0265(12) Uani 1 1 d . U . . .
P2 P 0.6661(4) 0.74773(15) 0.6786(3) 0.0260(12) Uani 1 1 d . U . . .
Na1 Na 0.5746(7) 0.4989(2) 0.3049(4) 0.0392(17) Uani 1 1 d . U . . .
C1 C 0.4670(17) 0.6292(6) 0.4877(9) 0.025(4) Uani 1 1 d . U . . .
C2 C 0.4102(17) 0.6008(5) 0.4322(10) 0.025(4) Uani 1 1 d . U . . .
H2 H 0.321285 0.602615 0.407052 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4787(18) 0.5706(6) 0.4133(10) 0.030(4) Uani 1 1 d . U . . .
C4 C 0.6091(18) 0.5681(6) 0.4509(12) 0.037(5) Uani 1 1 d . U . . .
C5 C 0.6701(19) 0.5974(6) 0.5052(11) 0.034(4) Uani 1 1 d . U . . .
H5 H 0.759205 0.596243 0.530150 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5927(17) 0.6289(5) 0.5209(9) 0.022(4) Uani 1 1 d . U . . .
O1 O 0.4351(12) 0.5416(4) 0.3566(8) 0.051(4) Uani 1 1 d . U . . .
C7 C 0.303(2) 0.5335(7) 0.3333(13) 0.053(6) Uani 1 1 d . U . . .
H7A H 0.256747 0.556151 0.301813 0.063 Uiso 1 1 calc R . . . .
H7B H 0.270785 0.530657 0.379720 0.063 Uiso 1 1 calc R . . . .
C8 C 0.278(2) 0.4963(7) 0.2874(17) 0.072(8) Uani 1 1 d . U . . .
H8A H 0.202222 0.483274 0.296780 0.087 Uiso 1 1 calc R . . . .
H8B H 0.255557 0.503885 0.231794 0.087 Uiso 1 1 calc R . . . .
O2 O 0.3666(16) 0.4702(5) 0.2988(12) 0.078(5) Uani 1 1 d D U . . .
C9 C 0.338(3) 0.4312(8) 0.264(2) 0.058(7) Uani 0.77(3) 1 d D U P A 1
H9A H 0.310241 0.433426 0.206524 0.069 Uiso 0.77(3) 1 calc R . P A 1
H9B H 0.270055 0.417941 0.281557 0.069 Uiso 0.77(3) 1 calc R . P A 1
C10 C 0.463(2) 0.4071(8) 0.2898(19) 0.058(5) Uani 0.77(3) 1 d D U P A 1
H10A H 0.487915 0.404112 0.347067 0.070 Uiso 0.77(3) 1 calc R . P A 1
H10B H 0.449573 0.379973 0.266428 0.070 Uiso 0.77(3) 1 calc R . P A 1
C9A C 0.361(11) 0.437(3) 0.246(7) 0.058(7) Uani 0.23(3) 1 d D U P A 2
H9AA H 0.281343 0.442293 0.204109 0.069 Uiso 0.23(3) 1 calc R . P A 2
H9AB H 0.342562 0.413691 0.274527 0.069 Uiso 0.23(3) 1 calc R . P A 2
C10A C 0.452(5) 0.420(3) 0.202(4) 0.058(5) Uani 0.23(3) 1 d D U P A 2
H10C H 0.437368 0.391503 0.188803 0.070 Uiso 0.23(3) 1 calc R . P A 2
H10D H 0.451482 0.436053 0.154699 0.070 Uiso 0.23(3) 1 calc R . P A 2
O3 O 0.5630(14) 0.4277(4) 0.2659(8) 0.050(3) Uani 1 1 d D U . . .
C11 C 0.684(2) 0.4098(9) 0.3009(17) 0.049(5) Uani 0.74(3) 1 d D U P A 1
H11A H 0.744008 0.418508 0.271721 0.058 Uiso 0.74(3) 1 calc R . P A 1
H11B H 0.674138 0.380261 0.294782 0.058 Uiso 0.74(3) 1 calc R . P A 1
C12 C 0.742(5) 0.4187(6) 0.385(3) 0.045(14) Uani 0.74(3) 1 d D U P A 1
H12A H 0.695850 0.404107 0.416748 0.054 Uiso 0.74(3) 1 calc R . P A 1
H12B H 0.832543 0.409853 0.400390 0.054 Uiso 0.74(3) 1 calc R . P A 1
C11A C 0.602(9) 0.401(2) 0.329(3) 0.049(5) Uani 0.26(3) 1 d D U P A 2
H11C H 0.627420 0.374593 0.311167 0.058 Uiso 0.26(3) 1 calc R . P A 2
H11D H 0.531087 0.395770 0.352595 0.058 Uiso 0.26(3) 1 calc R . P A 2
C12A C 0.713(18) 0.4187(9) 0.388(10) 0.045(14) Uani 0.26(3) 1 d D U P A 2
H12C H 0.708132 0.408888 0.439400 0.054 Uiso 0.26(3) 1 calc R . P A 2
H12D H 0.790755 0.406669 0.379122 0.054 Uiso 0.26(3) 1 calc R . P A 2
O4 O 0.7347(17) 0.4606(4) 0.3957(8) 0.072(4) Uani 1 1 d D U . . .
C13 C 0.764(4) 0.4726(11) 0.4733(15) 0.037(12) Uani 0.65(3) 1 d D U P A 1
H13A H 0.842890 0.459048 0.503664 0.044 Uiso 0.65(3) 1 calc R . P A 1
H13B H 0.693509 0.465020 0.495612 0.044 Uiso 0.65(3) 1 calc R . P A 1
C14 C 0.783(3) 0.5192(8) 0.4776(17) 0.032(6) Uani 0.65(3) 1 d D U P A 1
H14A H 0.794586 0.528736 0.531507 0.039 Uiso 0.65(3) 1 calc R . P A 1
H14B H 0.860081 0.526616 0.461492 0.039 Uiso 0.65(3) 1 calc R . P A 1
C13A C 0.800(8) 0.477(3) 0.468(3) 0.037(12) Uani 0.35(3) 1 d D U P A 2
H13C H 0.881631 0.488872 0.464914 0.044 Uiso 0.35(3) 1 calc R . P A 2
H13D H 0.819476 0.455314 0.507718 0.044 Uiso 0.35(3) 1 calc R . P A 2
C14A C 0.713(6) 0.5094(13) 0.489(2) 0.032(6) Uani 0.35(3) 1 d D U P A 2
H14C H 0.636584 0.496576 0.499250 0.039 Uiso 0.35(3) 1 calc R . P A 2
H14D H 0.760037 0.523635 0.537270 0.039 Uiso 0.35(3) 1 calc R . P A 2
O5 O 0.6745(12) 0.5368(4) 0.4278(7) 0.040(3) Uani 1 1 d D U . . .
C15 C 0.3356(17) 0.7528(6) 0.7061(10) 0.034(3) Uani 1 1 d . U . . .
C16 C 0.2802(18) 0.7855(7) 0.7409(10) 0.037(4) Uani 1 1 d . U . . .
H16 H 0.233918 0.807769 0.713881 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3071(17) 0.7783(6) 0.8217(10) 0.035(4) Uani 1 1 d . U . . .
H17 H 0.285699 0.795465 0.858651 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3720(19) 0.7410(7) 0.8377(11) 0.040(4) Uani 1 1 d . U . . .
H18 H 0.399901 0.728298 0.887071 0.048 Uiso 1 1 calc R . . . .
C19 C 0.387(2) 0.7261(6) 0.7678(11) 0.038(4) Uani 1 1 d . U . . .
H19 H 0.427580 0.701358 0.762582 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6346(16) 0.7814(5) 0.7512(10) 0.026(3) Uani 1 1 d . U . . .
C21 C 0.5649(18) 0.8193(5) 0.7361(11) 0.030(3) Uani 1 1 d . U . . .
H21 H 0.530113 0.831424 0.686708 0.035 Uiso 1 1 calc R . . . .
C22 C 0.5586(19) 0.8346(6) 0.8087(11) 0.038(4) Uani 1 1 d . U . . .
H22 H 0.520400 0.859395 0.816317 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6175(17) 0.8077(7) 0.8672(11) 0.042(4) Uani 1 1 d . U . . .
H23 H 0.623865 0.810826 0.920891 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6664(18) 0.7747(6) 0.8338(10) 0.034(4) Uani 1 1 d . U . . .
H24 H 0.711708 0.752343 0.861061 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1800(17) 0.7236(6) 0.5647(10) 0.029(4) Uani 1 1 d . U . . .
C26 C 0.1213(17) 0.7000(6) 0.6071(11) 0.033(5) Uani 1 1 d . U . . .
H26 H 0.163596 0.694533 0.660043 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0010(18) 0.6838(6) 0.5741(12) 0.040(5) Uani 1 1 d . U . . .
H27 H -0.040974 0.668925 0.605073 0.048 Uiso 1 1 calc R . . . .
C28 C -0.0585(18) 0.6897(6) 0.4941(13) 0.039(5) Uani 1 1 d . U . . .
H28 H -0.138138 0.677357 0.469705 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0016(19) 0.7140(6) 0.4516(12) 0.039(5) Uani 1 1 d . U . . .
H29 H -0.039730 0.719458 0.398568 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1197(19) 0.7302(6) 0.4853(11) 0.035(5) Uani 1 1 d . U . . .
H30 H 0.160943 0.745824 0.455043 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3258(18) 0.7955(6) 0.5666(11) 0.034(4) Uani 1 1 d . U . . .
C32 C 0.4196(19) 0.8100(6) 0.5347(11) 0.034(4) Uani 1 1 d . U . . .
H32 H 0.488771 0.792931 0.533241 0.041 Uiso 1 1 calc R . . . .
C33 C 0.416(2) 0.8484(6) 0.5052(10) 0.040(5) Uani 1 1 d . U . . .
H33 H 0.483804 0.857716 0.485537 0.049 Uiso 1 1 calc R . . . .
C34 C 0.315(2) 0.8731(7) 0.5043(12) 0.048(5) Uani 1 1 d . U . . .
H34 H 0.311229 0.899442 0.483392 0.058 Uiso 1 1 calc R . . . .
C35 C 0.217(2) 0.8595(6) 0.5339(12) 0.049(5) Uani 1 1 d . U . . .
H35 H 0.147724 0.876530 0.534377 0.058 Uiso 1 1 calc R . . . .
C36 C 0.2228(18) 0.8207(6) 0.5630(11) 0.033(4) Uani 1 1 d . U . . .
H36 H 0.153904 0.811102 0.580955 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7419(16) 0.7805(5) 0.6248(10) 0.024(4) Uani 1 1 d . U . . .
C38 C 0.7576(18) 0.7681(6) 0.5536(11) 0.032(4) Uani 1 1 d . U . . .
H38 H 0.725418 0.742697 0.533057 0.039 Uiso 1 1 calc R . . . .
C39 C 0.819(2) 0.7921(6) 0.5126(12) 0.041(5) Uani 1 1 d . U . . .
H39 H 0.826376 0.783171 0.463680 0.050 Uiso 1 1 calc R . . . .
C40 C 0.869(2) 0.8281(6) 0.5405(12) 0.040(5) Uani 1 1 d . U . . .
H40 H 0.913555 0.843874 0.512444 0.048 Uiso 1 1 calc R . . . .
C41 C 0.854(2) 0.8417(7) 0.6104(12) 0.047(6) Uani 1 1 d . U . . .
H41 H 0.883638 0.867597 0.629055 0.056 Uiso 1 1 calc R . . . .
C42 C 0.7960(18) 0.8177(6) 0.6528(11) 0.035(5) Uani 1 1 d . U . . .
H42 H 0.792286 0.826578 0.702538 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7976(17) 0.7195(5) 0.7410(10) 0.026(4) Uani 1 1 d . U . . .
C44 C 0.771(2) 0.6875(6) 0.7836(10) 0.034(4) Uani 1 1 d . U . . .
H44 H 0.685681 0.678821 0.776013 0.041 Uiso 1 1 calc R . . . .
C45 C 0.870(2) 0.6680(6) 0.8372(11) 0.044(5) Uani 1 1 d . U . . .
H45 H 0.851031 0.646914 0.868003 0.053 Uiso 1 1 calc R . . . .
C46 C 0.994(2) 0.6789(7) 0.8460(13) 0.054(6) Uani 1 1 d . U . . .
H46 H 1.061496 0.665816 0.883375 0.065 Uiso 1 1 calc R . . . .
C47 C 1.0213(19) 0.7091(7) 0.8004(12) 0.045(5) Uani 1 1 d . U . . .
H47 H 1.107844 0.715348 0.803972 0.054 Uiso 1 1 calc R . . . .
C48 C 0.9246(18) 0.7304(6) 0.7496(11) 0.037(5) Uani 1 1 d . U . . .
H48 H 0.944371 0.752179 0.720755 0.044 Uiso 1 1 calc R . . . .
C49 C 0.685(2) 0.5360(6) 0.1847(12) 0.042(3) Uani 1 1 d . U . . .
C50 C 0.617(2) 0.5712(6) 0.2007(12) 0.044(4) Uani 1 1 d . U . . .
H50 H 0.662899 0.592973 0.229768 0.053 Uiso 1 1 calc R . . . .
C51 C 0.489(2) 0.5730(7) 0.1746(15) 0.062(7) Uani 1 1 d . U . . .
H51 H 0.448109 0.597323 0.181833 0.074 Uiso 1 1 calc R . . . .
C52 C 0.415(2) 0.5424(8) 0.1387(15) 0.065(6) Uani 1 1 d . U . . .
H52 H 0.324715 0.544669 0.125189 0.078 Uiso 1 1 calc R . . . .
C53 C 0.470(3) 0.5079(8) 0.1217(14) 0.068(6) Uani 1 1 d . U . . .
H53 H 0.420152 0.486654 0.093453 0.081 Uiso 1 1 calc R . . . .
C54 C 0.606(2) 0.5051(7) 0.1478(12) 0.052(4) Uani 1 1 d . U . . .
H54 H 0.644587 0.480533 0.139531 0.063 Uiso 1 1 calc R . . . .
C55 C 0.8614(19) 0.5455(5) 0.1113(11) 0.033(4) Uani 1 1 d . U . . .
C56 C 0.765(2) 0.5630(6) 0.0499(11) 0.039(5) Uani 1 1 d . U . . .
H56 H 0.683883 0.568717 0.057996 0.047 Uiso 1 1 calc R . . . .
C57 C 0.785(2) 0.5718(6) -0.0211(13) 0.051(5) Uani 1 1 d . U . . .
H57 H 0.716161 0.582817 -0.060793 0.061 Uiso 1 1 calc R . . . .
C58 C 0.900(3) 0.5654(7) -0.0364(13) 0.059(6) Uani 1 1 d . U . . .
H58 H 0.913944 0.572371 -0.084804 0.071 Uiso 1 1 calc R . . . .
C59 C 0.994(2) 0.5482(6) 0.0225(14) 0.054(6) Uani 1 1 d . U . . .
H59 H 1.074439 0.542839 0.013549 0.065 Uiso 1 1 calc R . . . .
C60 C 0.977(2) 0.5383(6) 0.0941(12) 0.040(5) Uani 1 1 d . U . . .
H60 H 1.045805 0.526420 0.132376 0.049 Uiso 1 1 calc R . . . .
C61 C 0.900(2) 0.4906(6) 0.2253(11) 0.037(4) Uani 1 1 d . U . . .
C62 C 0.889(2) 0.4585(6) 0.1715(12) 0.045(5) Uani 1 1 d . U . . .
H62 H 0.846929 0.463486 0.118272 0.054 Uiso 1 1 calc R . . . .
C63 C 0.935(3) 0.4212(7) 0.1925(15) 0.066(7) Uani 1 1 d . U . . .
H63 H 0.928187 0.401351 0.153356 0.079 Uiso 1 1 calc R . . . .
C64 C 0.992(2) 0.4111(7) 0.2692(15) 0.059(6) Uani 1 1 d . U . . .
H64 H 1.021721 0.384561 0.283701 0.071 Uiso 1 1 calc R . . . .
C65 C 1.005(2) 0.4412(7) 0.3238(14) 0.050(6) Uani 1 1 d . U . . .
H65 H 1.048449 0.435760 0.376625 0.060 Uiso 1 1 calc R . . . .
C66 C 0.9550(19) 0.4797(6) 0.3026(11) 0.039(5) Uani 1 1 d . U . . .
H66 H 0.958814 0.499065 0.342229 0.047 Uiso 1 1 calc R . . . .
C67 C 0.9173(19) 0.5694(6) 0.2619(12) 0.037(4) Uani 1 1 d . U . . .
C68 C 1.0184(18) 0.5922(6) 0.2502(12) 0.038(4) Uani 1 1 d . U . . .
H68 H 1.041451 0.589346 0.203032 0.045 Uiso 1 1 calc R . . . .
C69 C 1.0865(19) 0.6194(6) 0.3071(13) 0.046(5) Uani 1 1 d . U . . .
H69 H 1.153867 0.635089 0.298182 0.055 Uiso 1 1 calc R . . . .
C70 C 1.054(2) 0.6228(7) 0.3771(14) 0.058(6) Uani 1 1 d . U . . .
H70 H 1.099390 0.640459 0.416639 0.070 Uiso 1 1 calc R . . . .
C71 C 0.9545(17) 0.6003(6) 0.3880(14) 0.047(6) Uani 1 1 d . U . . .
H71 H 0.932749 0.602619 0.435703 0.056 Uiso 1 1 calc R . . . .
C72 C 0.8856(19) 0.5746(7) 0.3319(12) 0.048(6) Uani 1 1 d . U . . .
H72 H 0.815732 0.560132 0.340730 0.058 Uiso 1 1 calc R . . . .
B1 B 0.841(2) 0.5358(7) 0.1969(14) 0.037(3) Uani 1 1 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
Pt1 S1 2.299(4) . ?
Pt1 S2 2.336(5) . ?
Pt1 P1 2.258(5) . ?
Pt1 P2 2.301(5) . ?
Fe1 C15 1.995(19) . ?
Fe1 C16 2.031(19) . ?
Fe1 C17 2.05(2) . ?
Fe1 C18 2.06(2) . ?
Fe1 C19 2.01(2) . ?
Fe1 C20 2.053(18) . ?
Fe1 C21 2.02(2) . ?
Fe1 C22 2.03(2) . ?
Fe1 C23 2.030(19) . ?
Fe1 C24 2.056(19) . ?
S1 C1 1.777(19) . ?
S2 C6 1.787(18) . ?
P1 C15 1.796(18) . ?
P1 C25 1.853(19) . ?
P1 C31 1.81(2) . ?
P2 C20 1.819(18) . ?
P2 C37 1.800(19) . ?
P2 C43 1.815(18) . ?
Na1 O1 2.443(16) . ?
Na1 O2 2.433(17) . ?
Na1 C9A 3.06(8) . ?
Na1 O3 2.465(15) . ?
Na1 O4 2.396(16) . ?
Na1 O5 2.509(15) . ?
Na1 C49 3.01(2) . ?
Na1 C54 2.93(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.33(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 C4 1.40(3) . ?
C3 O1 1.39(2) . ?
C4 C5 1.41(3) . ?
C4 O5 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(3) . ?
O1 C7 1.41(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.47(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O2 1.27(3) . ?
O2 C9 1.44(2) . ?
O2 C9A 1.44(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.53(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O3 1.45(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.53(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A O3 1.44(3) . ?
O3 C11 1.42(2) . ?
O3 C11A 1.42(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.49(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O4 1.42(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.49(5) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O4 1.42(3) . ?
O4 C13 1.40(2) . ?
O4 C13A 1.40(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.57(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O5 1.40(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.56(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A O5 1.40(2) . ?
C15 C16 1.46(3) . ?
C15 C19 1.41(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.46(3) . ?
C20 C24 1.44(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.42(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 C30 1.41(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(3) . ?
C31 C36 1.39(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.39(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 C42 1.40(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.35(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.38(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.37(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.39(3) . ?
C43 C48 1.40(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.46(3) . ?
C49 C54 1.39(3) . ?
C49 B1 1.65(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.34(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.37(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.42(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.42(3) . ?
C55 C60 1.40(3) . ?
C55 B1 1.64(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.37(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(3) . ?
C61 C66 1.40(3) . ?
C61 B1 1.66(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.35(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.38(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.40(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.40(3) . ?
C67 C72 1.40(3) . ?
C67 B1 1.66(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.41(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.40(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.37(3) . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 87.88(16) . . ?
S1 Pt1 P2 172.48(17) . . ?
P1 Pt1 S1 88.31(17) . . ?
P1 Pt1 S2 174.91(18) . . ?
P1 Pt1 P2 97.11(18) . . ?
P2 Pt1 S2 87.00(17) . . ?
C15 Fe1 C16 42.7(8) . . ?
C15 Fe1 C17 70.6(7) . . ?
C15 Fe1 C18 69.7(8) . . ?
C15 Fe1 C19 41.2(8) . . ?
C15 Fe1 C20 107.8(7) . . ?
C15 Fe1 C21 108.8(8) . . ?
C15 Fe1 C22 139.2(9) . . ?
C15 Fe1 C23 176.8(8) . . ?
C15 Fe1 C24 136.7(8) . . ?
C16 Fe1 C17 40.6(7) . . ?
C16 Fe1 C18 68.1(8) . . ?
C16 Fe1 C20 138.2(7) . . ?
C16 Fe1 C24 179.2(7) . . ?
C17 Fe1 C18 40.5(8) . . ?
C17 Fe1 C20 178.5(7) . . ?
C17 Fe1 C24 140.2(7) . . ?
C19 Fe1 C16 68.6(9) . . ?
C19 Fe1 C17 68.3(8) . . ?
C19 Fe1 C18 40.2(8) . . ?
C19 Fe1 C20 110.6(8) . . ?
C19 Fe1 C21 139.1(7) . . ?
C19 Fe1 C22 179.5(9) . . ?
C19 Fe1 C23 139.4(9) . . ?
C19 Fe1 C24 111.2(9) . . ?
C20 Fe1 C18 139.3(8) . . ?
C20 Fe1 C24 41.1(7) . . ?
C21 Fe1 C16 110.0(8) . . ?
C21 Fe1 C17 138.2(8) . . ?
C21 Fe1 C18 178.1(8) . . ?
C21 Fe1 C20 41.9(7) . . ?
C21 Fe1 C22 40.9(7) . . ?
C21 Fe1 C23 68.9(8) . . ?
C21 Fe1 C24 69.6(8) . . ?
C22 Fe1 C16 111.8(9) . . ?
C22 Fe1 C17 112.0(8) . . ?
C22 Fe1 C18 139.7(8) . . ?
C22 Fe1 C20 69.1(7) . . ?
C22 Fe1 C23 40.2(8) . . ?
C22 Fe1 C24 68.4(8) . . ?
C23 Fe1 C16 139.9(8) . . ?
C23 Fe1 C17 112.6(8) . . ?
C23 Fe1 C18 112.7(8) . . ?
C23 Fe1 C20 68.9(7) . . ?
C23 Fe1 C24 40.7(7) . . ?
C24 Fe1 C18 112.3(8) . . ?
C1 S1 Pt1 105.6(6) . . ?
C6 S2 Pt1 102.5(6) . . ?
C15 P1 Pt1 112.2(7) . . ?
C15 P1 C25 100.4(9) . . ?
C15 P1 C31 104.3(10) . . ?
C25 P1 Pt1 116.9(6) . . ?
C31 P1 Pt1 118.1(7) . . ?
C31 P1 C25 102.9(9) . . ?
C20 P2 Pt1 122.4(6) . . ?
C37 P2 Pt1 113.5(6) . . ?
C37 P2 C20 102.4(9) . . ?
C37 P2 C43 104.0(9) . . ?
C43 P2 Pt1 113.5(6) . . ?
C43 P2 C20 98.7(8) . . ?
O1 Na1 C9A 91.7(14) . . ?
O1 Na1 O3 132.7(6) . . ?
O1 Na1 O5 62.5(5) . . ?
O1 Na1 C49 116.5(6) . . ?
O1 Na1 C54 124.9(7) . . ?
O2 Na1 O1 65.0(5) . . ?
O2 Na1 C9A 27.5(12) . . ?
O2 Na1 O3 68.6(5) . . ?
O2 Na1 O5 114.2(6) . . ?
O2 Na1 C49 132.9(7) . . ?
O2 Na1 C54 109.8(7) . . ?
O3 Na1 C9A 44.1(19) . . ?
O3 Na1 O5 135.1(6) . . ?
O3 Na1 C49 101.1(6) . . ?
O3 Na1 C54 78.8(6) . . ?
O4 Na1 O1 117.7(6) . . ?
O4 Na1 O2 108.4(7) . . ?
O4 Na1 C9A 103(3) . . ?
O4 Na1 O3 69.6(5) . . ?
O4 Na1 O5 67.3(5) . . ?
O4 Na1 C49 110.1(7) . . ?
O4 Na1 C54 115.6(7) . . ?
O5 Na1 C9A 138(2) . . ?
O5 Na1 C49 105.0(5) . . ?
O5 Na1 C54 132.0(6) . . ?
C49 Na1 C9A 116(2) . . ?
C54 Na1 C9A 90(2) . . ?
C54 Na1 C49 27.0(5) . . ?
C2 C1 S1 119.2(14) . . ?
C6 C1 S1 119.8(14) . . ?
C6 C1 C2 120.9(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(17) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.8(17) . . ?
C2 C3 O1 127.0(17) . . ?
O1 C3 C4 114.2(17) . . ?
C3 C4 C5 121.1(18) . . ?
O5 C4 C3 115.9(17) . . ?
O5 C4 C5 122.9(17) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.0(18) . . ?
C6 C5 H5 121.5 . . ?
C1 C6 S2 124.0(14) . . ?
C1 C6 C5 120.6(17) . . ?
C5 C6 S2 115.1(13) . . ?
C3 O1 Na1 124.1(11) . . ?
C3 O1 C7 117.7(15) . . ?
C7 O1 Na1 117.9(11) . . ?
O1 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
O1 C7 C8 109.7(18) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
O2 C8 C7 118(2) . . ?
O2 C8 H8A 107.7 . . ?
O2 C8 H8B 107.7 . . ?
C8 O2 Na1 113.1(15) . . ?
C8 O2 C9 119(2) . . ?
C8 O2 C9A 122(6) . . ?
C9 O2 Na1 117.3(16) . . ?
C9A O2 Na1 101(4) . . ?
O2 C9 H9A 110.5 . . ?
O2 C9 H9B 110.5 . . ?
O2 C9 C10 106(2) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O3 C10 C9 110(2) . . ?
O3 C10 H10A 109.7 . . ?
O3 C10 H10B 109.7 . . ?
Na1 C9A H9AA 124.8 . . ?
Na1 C9A H9AB 126.5 . . ?
O2 C9A Na1 51(3) . . ?
O2 C9A H9AA 103.5 . . ?
O2 C9A H9AB 103.5 . . ?
O2 C9A C10A 135(7) . . ?
H9AA C9A H9AB 105.3 . . ?
C10A C9A Na1 84(4) . . ?
C10A C9A H9AA 103.5 . . ?
C10A C9A H9AB 103.5 . . ?
C9A C10A H10C 113.2 . . ?
C9A C10A H10D 113.2 . . ?
H10C C10A H10D 110.5 . . ?
O3 C10A C9A 93(7) . . ?
O3 C10A H10C 113.2 . . ?
O3 C10A H10D 113.2 . . ?
C10 O3 Na1 110.7(14) . . ?
C10A O3 Na1 111(4) . . ?
C11 O3 Na1 108.1(14) . . ?
C11 O3 C10 111(2) . . ?
C11A O3 Na1 114(3) . . ?
C11A O3 C10A 122(6) . . ?
O3 C11 H11A 108.2 . . ?
O3 C11 H11B 108.2 . . ?
O3 C11 C12 117(3) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O4 C12 C11 108(3) . . ?
O4 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
O3 C11A H11C 110.0 . . ?
O3 C11A H11D 110.0 . . ?
O3 C11A C12A 108(8) . . ?
H11C C11A H11D 108.4 . . ?
C12A C11A H11C 110.0 . . ?
C12A C11A H11D 110.0 . . ?
C11A C12A H12C 106.5 . . ?
C11A C12A H12D 106.5 . . ?
H12C C12A H12D 106.5 . . ?
O4 C12A C11A 123(6) . . ?
O4 C12A H12C 106.5 . . ?
O4 C12A H12D 106.5 . . ?
C12 O4 Na1 119.2(16) . . ?
C12A O4 Na1 113(4) . . ?
C13 O4 Na1 116.5(17) . . ?
C13 O4 C12 115(3) . . ?
C13A O4 Na1 121(3) . . ?
C13A O4 C12A 120(7) . . ?
O4 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
O4 C13 C14 109(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
O5 C14 C13 108(2) . . ?
O5 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
O4 C13A H13C 110.1 . . ?
O4 C13A H13D 110.1 . . ?
O4 C13A C14A 108(4) . . ?
H13C C13A H13D 108.5 . . ?
C14A C13A H13C 110.1 . . ?
C14A C13A H13D 110.1 . . ?
C13A C14A H14C 109.9 . . ?
C13A C14A H14D 109.9 . . ?
H14C C14A H14D 108.3 . . ?
O5 C14A C13A 109(5) . . ?
O5 C14A H14C 109.9 . . ?
O5 C14A H14D 109.9 . . ?
C4 O5 Na1 120.4(11) . . ?
C4 O5 C14 122.5(18) . . ?
C4 O5 C14A 109(2) . . ?
C14 O5 Na1 115.7(14) . . ?
C14A O5 Na1 109(3) . . ?
P1 C15 Fe1 124.4(10) . . ?
C16 C15 Fe1 70.0(11) . . ?
C16 C15 P1 130.5(15) . . ?
C19 C15 Fe1 69.9(11) . . ?
C19 C15 P1 124.6(16) . . ?
C19 C15 C16 104.9(16) . . ?
Fe1 C16 H16 128.2 . . ?
C15 C16 Fe1 67.3(10) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Fe1 70.3(11) . . ?
C17 C16 C15 108.5(18) . . ?
C17 C16 H16 125.7 . . ?
Fe1 C17 H17 126.3 . . ?
C16 C17 Fe1 69.1(11) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.8(17) . . ?
C18 C17 Fe1 70.1(12) . . ?
C18 C17 H17 126.1 . . ?
Fe1 C18 H18 127.9 . . ?
C17 C18 Fe1 69.4(12) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Fe1 68.0(12) . . ?
C19 C18 C17 107.7(18) . . ?
C19 C18 H18 126.1 . . ?
Fe1 C19 H19 126.6 . . ?
C15 C19 Fe1 68.8(12) . . ?
C15 C19 H19 124.5 . . ?
C18 C19 Fe1 71.7(12) . . ?
C18 C19 C15 111.0(19) . . ?
C18 C19 H19 124.5 . . ?
P2 C20 Fe1 124.5(10) . . ?
C21 C20 Fe1 67.9(10) . . ?
C21 C20 P2 126.3(13) . . ?
C24 C20 Fe1 69.6(10) . . ?
C24 C20 P2 126.9(14) . . ?
C24 C20 C21 106.8(15) . . ?
Fe1 C21 H21 125.4 . . ?
C20 C21 Fe1 70.1(11) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 Fe1 69.7(11) . . ?
C22 C21 C20 107.2(16) . . ?
C22 C21 H21 126.4 . . ?
Fe1 C22 H22 126.9 . . ?
C21 C22 Fe1 69.3(11) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 Fe1 70.0(12) . . ?
C23 C22 C21 109.2(17) . . ?
C23 C22 H22 125.4 . . ?
Fe1 C23 H23 125.7 . . ?
C22 C23 Fe1 69.9(11) . . ?
C22 C23 H23 125.4 . . ?
C22 C23 C24 109.2(17) . . ?
C24 C23 Fe1 70.6(11) . . ?
C24 C23 H23 125.4 . . ?
Fe1 C24 H24 127.4 . . ?
C20 C24 Fe1 69.3(10) . . ?
C20 C24 H24 126.2 . . ?
C23 C24 Fe1 68.6(11) . . ?
C23 C24 C20 107.6(17) . . ?
C23 C24 H24 126.2 . . ?
C26 C25 P1 121.8(14) . . ?
C26 C25 C30 119.4(18) . . ?
C30 C25 P1 118.8(15) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(19) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(19) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(19) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(19) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P1 119.7(15) . . ?
C36 C31 P1 123.8(16) . . ?
C36 C31 C32 116.5(19) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 120(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119(2) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122(2) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 P2 120.1(14) . . ?
C38 C37 C42 116.2(17) . . ?
C42 C37 P2 123.6(14) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(18) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(19) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(19) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.9(18) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 P2 119.3(15) . . ?
C44 C43 C48 119.1(18) . . ?
C48 C43 P2 121.5(15) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 120(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121(2) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 H48 120.3 . . ?
C47 C48 C43 119(2) . . ?
C47 C48 H48 120.3 . . ?
C50 C49 Na1 82.1(12) . . ?
C50 C49 B1 122.7(18) . . ?
C54 C49 Na1 73.6(13) . . ?
C54 C49 C50 114(2) . . ?
C54 C49 B1 123(2) . . ?
B1 C49 Na1 120.3(13) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 118.0 . . ?
C50 C51 C52 124(3) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 118(2) . . ?
C54 C53 H53 121.2 . . ?
Na1 C54 H54 105.3 . . ?
C49 C54 Na1 79.5(13) . . ?
C49 C54 C53 124(2) . . ?
C49 C54 H54 118.0 . . ?
C53 C54 Na1 86.3(14) . . ?
C53 C54 H54 118.0 . . ?
C56 C55 B1 122.9(18) . . ?
C60 C55 C56 114.8(18) . . ?
C60 C55 B1 122.3(18) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122(2) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122(2) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 H58 122.0 . . ?
C59 C58 C57 116(2) . . ?
C59 C58 H58 122.0 . . ?
C58 C59 H59 118.4 . . ?
C58 C59 C60 123(2) . . ?
C60 C59 H59 118.4 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121(2) . . ?
C59 C60 H60 119.3 . . ?
C62 C61 B1 121.3(18) . . ?
C66 C61 C62 114.2(18) . . ?
C66 C61 B1 124.3(18) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123(2) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122(2) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 121.4 . . ?
C65 C64 C63 117(2) . . ?
C65 C64 H64 121.4 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121(2) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 122(2) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C68 C67 C72 117.8(19) . . ?
C68 C67 B1 121.3(19) . . ?
C72 C67 B1 120.9(18) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121(2) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.5 . . ?
C70 C69 C68 119(2) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119(2) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 122(2) . . ?
C72 C71 H71 119.1 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 121(2) . . ?
C71 C72 H72 119.6 . . ?
C49 B1 C61 109.8(17) . . ?
C49 B1 C67 112.5(17) . . ?
C55 B1 C49 105.9(17) . . ?
C55 B1 C61 109.1(17) . . ?
C55 B1 C67 110.7(17) . . ?
C61 B1 C67 108.8(17) . . ?

_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_JW007
_database_code_depnum_ccdc_archive 'CCDC 1972245'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 O2 P2 Pd S2'
_chemical_formula_sum            'C33 H28 O2 P2 Pd S2'
_chemical_formula_weight         689.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.053(5)
_cell_length_b                   12.788(6)
_cell_length_c                   20.727(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.308(6)
_cell_angle_gamma                90
_cell_volume                     2906(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4953
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.85

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
; 
SADABS 2012/1, Bruker AXS, Madison, Wisconsin USA 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32919
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         27.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6654
_reflns_number_gt                5324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The structure was solved by direct methods with residual non-H atoms 
 located in subsequent difference maps. All non-H atoms refined aniso-
 tropically. H atoms added at calculated positions and refined with a 
 riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.3641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6654
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.61418(2) 0.58321(2) 0.17502(2) 0.01400(8) Uani 1 1 d . . . . .
S1 S 0.46586(8) 0.70658(7) 0.18429(4) 0.01942(19) Uani 1 1 d . . . . .
P1 P 0.76900(8) 0.47052(7) 0.16978(4) 0.01686(19) Uani 1 1 d . . . . .
O1 O 0.6013(3) 1.0778(2) 0.04438(14) 0.0358(7) Uani 1 1 d . . . . .
P2 P 0.52532(8) 0.44986(7) 0.22580(4) 0.01593(19) Uani 1 1 d . . . . .
S2 S 0.71234(8) 0.70016(7) 0.11664(4) 0.0210(2) Uani 1 1 d . . . . .
O2 O 0.4227(3) 1.0838(2) 0.09108(14) 0.0378(7) Uani 1 1 d . . . . .
C11 C 0.5106(3) 0.8133(3) 0.13975(16) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.6177(3) 0.8104(3) 0.11096(16) 0.0212(8) Uani 1 1 d . . . . .
C13 C 0.6566(3) 0.8988(3) 0.07823(17) 0.0257(8) Uani 1 1 d . . . . .
H13 H 0.729768 0.897588 0.058613 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5855(3) 0.9852(3) 0.07596(17) 0.0255(8) Uani 1 1 d . . . . .
C15 C 0.4784(3) 0.9882(3) 0.10356(18) 0.0248(8) Uani 1 1 d . . . . .
C16 C 0.4381(3) 0.9042(3) 0.13546(17) 0.0242(8) Uani 1 1 d . . . . .
H16 H 0.363874 0.907008 0.154059 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5126(4) 1.1466(3) 0.0662(2) 0.0340(10) Uani 1 1 d . . . . .
H17A H 0.552028 1.193523 0.100675 0.041 Uiso 1 1 calc R U . . .
H17B H 0.474491 1.190082 0.029680 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9187(3) 0.5282(3) 0.17629(18) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.9724(3) 0.5660(3) 0.2355(2) 0.0300(9) Uani 1 1 d . . . . .
H22 H 0.933178 0.556510 0.273333 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0831(4) 0.6175(3) 0.2399(2) 0.0417(12) Uani 1 1 d . . . . .
H23 H 1.120322 0.642859 0.280748 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1387(4) 0.6318(3) 0.1855(3) 0.0484(13) Uani 1 1 d . . . . .
H24 H 1.214454 0.667800 0.188568 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0867(4) 0.5951(3) 0.1267(3) 0.0445(12) Uani 1 1 d . . . . .
H25 H 1.126544 0.605253 0.089155 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9764(4) 0.5433(3) 0.1215(2) 0.0341(10) Uani 1 1 d . . . . .
H26 H 0.940198 0.517938 0.080460 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7574(3) 0.3888(3) 0.09790(17) 0.0211(8) Uani 1 1 d . . . . .
C32 C 0.8274(3) 0.2978(3) 0.09802(18) 0.0258(8) Uani 1 1 d . . . . .
H32 H 0.881316 0.279115 0.135662 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7407(4) 0.2626(3) -0.01120(19) 0.0316(9) Uani 1 1 d . . . . .
H34 H 0.734401 0.218862 -0.048515 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8182(4) 0.2352(3) 0.04362(19) 0.0304(9) Uani 1 1 d . . . . .
H33 H 0.865347 0.173109 0.043825 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6722(4) 0.3527(3) -0.01243(18) 0.0319(10) Uani 1 1 d . . . . .
H35 H 0.619374 0.371474 -0.050457 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6810(3) 0.4157(3) 0.04220(16) 0.0229(8) Uani 1 1 d . . . . .
H36 H 0.634228 0.478104 0.041491 0.027 Uiso 1 1 calc R U . . .
C41 C 0.4864(3) 0.4656(3) 0.30769(16) 0.0182(7) Uani 1 1 d . . . . .
C42 C 0.4120(4) 0.5486(3) 0.31984(18) 0.0280(9) Uani 1 1 d . . . . .
H42 H 0.392272 0.600486 0.287434 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3661(4) 0.5565(3) 0.37896(19) 0.0308(9) Uani 1 1 d . . . . .
H43 H 0.313012 0.612454 0.386364 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4729(4) 0.4021(3) 0.41543(19) 0.0356(10) Uani 1 1 d . . . . .
H45 H 0.494757 0.351789 0.448556 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5171(4) 0.3931(3) 0.35622(18) 0.0285(9) Uani 1 1 d . . . . .
H46 H 0.569062 0.336297 0.348896 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3853(3) 0.4023(3) 0.17974(16) 0.0173(7) Uani 1 1 d . . . . .
C52 C 0.3784(3) 0.3979(3) 0.11226(17) 0.0240(8) Uani 1 1 d . . . . .
H52 H 0.446048 0.420433 0.091774 0.029 Uiso 1 1 calc R U . . .
C53 C 0.2759(4) 0.3615(3) 0.07489(19) 0.0307(9) Uani 1 1 d . . . . .
H53 H 0.273298 0.357847 0.028954 0.037 Uiso 1 1 calc R U . . .
C54 C 0.1759(3) 0.3301(3) 0.10422(19) 0.0295(9) Uani 1 1 d . . . . .
H54 H 0.104139 0.305835 0.078471 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1812(3) 0.3344(3) 0.17089(19) 0.0274(9) Uani 1 1 d . . . . .
H55 H 0.112847 0.312635 0.190997 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2852(3) 0.3700(3) 0.20908(18) 0.0226(8) Uani 1 1 d . . . . .
H56 H 0.288141 0.372239 0.255061 0.027 Uiso 1 1 calc R U . . .
C61 C 0.7621(3) 0.3781(3) 0.23648(16) 0.0190(7) Uani 1 1 d . . . . .
H61A H 0.819646 0.319496 0.233462 0.023 Uiso 1 1 calc R U . . .
H61B H 0.782838 0.413232 0.279008 0.023 Uiso 1 1 calc R U . . .
C62 C 0.6312(3) 0.3387(3) 0.22878(17) 0.0182(7) Uani 1 1 d . . . . .
H62A H 0.619060 0.292743 0.265834 0.022 Uiso 1 1 calc R U . . .
H62B H 0.614677 0.297346 0.188255 0.022 Uiso 1 1 calc R U . . .
C44 C 0.3974(4) 0.4837(3) 0.42650(18) 0.0300(9) Uani 1 1 d . . . . .
H44 H 0.366944 0.489642 0.467191 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P1 2.2503(12) . ?
Pd S2 2.2831(11) . ?
Pd P2 2.2897(11) . ?
Pd S1 2.3008(11) . ?
S1 C11 1.754(3) . ?
P1 C21 1.801(4) . ?
P1 C31 1.811(4) . ?
P1 C61 1.828(4) . ?
O1 C14 1.375(4) . ?
O1 C17 1.433(5) . ?
P2 C41 1.815(4) . ?
P2 C51 1.817(3) . ?
P2 C62 1.837(3) . ?
S2 C12 1.750(4) . ?
O2 C15 1.379(4) . ?
O2 C17 1.424(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.409(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.353(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.381(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.384(5) . ?
C31 C32 1.398(5) . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C34 C35 1.377(6) . ?
C34 C33 1.378(5) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.379(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(5) . ?
C43 H43 0.9500 . ?
C45 C44 1.373(5) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.391(5) . ?
C51 C52 1.392(5) . ?
C52 C53 1.370(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.521(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd S2 88.75(4) . . ?
P1 Pd P2 85.33(4) . . ?
S2 Pd P2 172.75(3) . . ?
P1 Pd S1 175.88(3) . . ?
S2 Pd S1 89.24(4) . . ?
P2 Pd S1 96.92(4) . . ?
C11 S1 Pd 103.75(12) . . ?
C21 P1 C31 105.44(16) . . ?
C21 P1 C61 109.53(16) . . ?
C31 P1 C61 104.10(17) . . ?
C21 P1 Pd 115.56(12) . . ?
C31 P1 Pd 115.75(12) . . ?
C61 P1 Pd 105.81(11) . . ?
C14 O1 C17 104.2(3) . . ?
C41 P2 C51 103.96(16) . . ?
C41 P2 C62 106.28(16) . . ?
C51 P2 C62 104.81(15) . . ?
C41 P2 Pd 120.92(11) . . ?
C51 P2 Pd 113.22(11) . . ?
C62 P2 Pd 106.42(11) . . ?
C12 S2 Pd 104.06(12) . . ?
C15 O2 C17 104.6(3) . . ?
C12 C11 C16 120.2(3) . . ?
C12 C11 S1 121.1(3) . . ?
C16 C11 S1 118.6(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 S2 121.7(3) . . ?
C13 C12 S2 117.4(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 O1 127.7(4) . . ?
C13 C14 C15 122.3(3) . . ?
O1 C14 C15 109.9(3) . . ?
C16 C15 O2 128.5(3) . . ?
C16 C15 C14 121.9(3) . . ?
O2 C15 C14 109.5(3) . . ?
C15 C16 C11 117.5(3) . . ?
C15 C16 H16 121.3 . . ?
C11 C16 H16 121.3 . . ?
O2 C17 O1 107.8(3) . . ?
O2 C17 H17A 110.2 . . ?
O1 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
O1 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 P1 119.8(3) . . ?
C26 C21 P1 120.7(3) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 121.0(3) . . ?
C32 C31 P1 119.8(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 122.8(3) . . ?
C42 C41 P2 118.2(3) . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.6(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 P2 122.8(3) . . ?
C52 C51 P2 118.4(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C61 P1 105.4(2) . . ?
C62 C61 H61A 110.7 . . ?
P1 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
P1 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C61 C62 P2 109.9(2) . . ?
C61 C62 H62A 109.7 . . ?
P2 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
P2 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_JW006
_database_code_depnum_ccdc_archive 'CCDC 1972248'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 O2 P2 Pd S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.50 H31 Cl O2 P2 Pd S2'
_chemical_formula_weight         745.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   17.797(7)
_cell_length_b                   20.004(7)
_cell_length_c                   17.816(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.047(4)
_cell_angle_gamma                90
_cell_volume                     6338(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.64

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             3032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
; 
APEX II, Bruker AXS, Wisconsin, USA 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70375
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.018
_diffrn_reflns_theta_max         26.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13391
_reflns_number_gt                12967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.1267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13391
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.91846(2) 0.25668(2) -0.33046(2) 0.01171(5) Uani 1 1 d . . . . .
S1 S 0.93534(5) 0.33882(4) -0.41944(4) 0.01795(17) Uani 1 1 d . . . . .
P1 P 0.89722(5) 0.17033(4) -0.25139(4) 0.01326(16) Uani 1 1 d . . . . .
O1 O 0.97743(14) 0.18897(13) -0.70222(13) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.99539(15) 0.33139(13) -0.69692(13) 0.0301(6) Uani 1 1 d . . . . .
Pd2 Pd 0.30074(2) 0.22644(2) 0.57280(2) 0.01218(5) Uani 1 1 d . . . . .
P2 P 0.90037(4) 0.32298(4) -0.22725(4) 0.01311(16) Uani 1 1 d . . . . .
S2 S 0.93237(5) 0.17789(4) -0.42224(4) 0.01881(17) Uani 1 1 d . . . . .
P3 P 0.19919(5) 0.29207(4) 0.59062(4) 0.01426(16) Uani 1 1 d . . . . .
S3 S 0.37358(4) 0.31572(4) 0.53934(4) 0.01701(16) Uani 1 1 d . . . . .
O3 O 0.67519(13) 0.19796(13) 0.49811(14) 0.0264(6) Uani 1 1 d . . . . .
S4 S 0.40187(4) 0.15709(4) 0.55680(5) 0.01754(16) Uani 1 1 d . . . . .
O4 O 0.65194(14) 0.33926(12) 0.48765(15) 0.0290(6) Uani 1 1 d . . . . .
P4 P 0.22803(4) 0.14313(4) 0.61923(4) 0.01479(16) Uani 1 1 d . . . . .
C11 C 0.95141(17) 0.29331(16) -0.50234(17) 0.0161(6) Uani 1 1 d . . . . .
C12 C 0.94704(17) 0.22422(15) -0.50390(16) 0.0137(6) Uani 1 1 d . . . . .
C13 C 0.95614(18) 0.19028(18) -0.57187(18) 0.0198(7) Uani 1 1 d . . . . .
H13 H 0.951957 0.142945 -0.573276 0.024 Uiso 1 1 calc R U . . .
C14 C 0.97116(19) 0.22493(18) -0.63697(18) 0.0202(7) Uani 1 1 d . . . . .
C15 C 0.97899(19) 0.29429(18) -0.63434(18) 0.0221(7) Uani 1 1 d . . . . .
C16 C 0.96887(18) 0.32753(16) -0.56762(18) 0.0194(7) Uani 1 1 d . . . . .
H16 H 0.973914 0.374799 -0.566121 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9767(2) 0.2304(2) -0.7683(2) 0.0375(10) Uani 1 1 d . . . . .
H17A H 0.924306 0.243565 -0.781758 0.045 Uiso 1 1 calc R U . . .
H17B H 0.996287 0.204529 -0.810808 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0230(2) 0.2911(2) -0.7561(2) 0.0364(10) Uani 1 1 d . . . . .
H18A H 1.075592 0.277885 -0.743445 0.044 Uiso 1 1 calc R U . . .
H18B H 1.022946 0.317632 -0.803002 0.044 Uiso 1 1 calc R U . . .
C21 C 0.95148(17) 0.40030(15) -0.20733(17) 0.0162(6) Uani 1 1 d . . . . .
C22 C 0.97585(18) 0.43928(15) -0.26603(18) 0.0193(7) Uani 1 1 d . . . . .
H22 H 0.965508 0.425484 -0.316363 0.023 Uiso 1 1 calc R U . . .
C23 C 1.01502(18) 0.49796(16) -0.2523(2) 0.0241(7) Uani 1 1 d . . . . .
H23 H 1.031454 0.524085 -0.293072 0.029 Uiso 1 1 calc R U . . .
C24 C 1.03020(19) 0.51857(17) -0.1799(2) 0.0249(8) Uani 1 1 d . . . . .
H24 H 1.057679 0.558581 -0.170403 0.030 Uiso 1 1 calc R U . . .
C25 C 1.0052(2) 0.48066(17) -0.1209(2) 0.0262(8) Uani 1 1 d . . . . .
H25 H 1.015360 0.495102 -0.070765 0.031 Uiso 1 1 calc R U . . .
C26 C 0.9656(2) 0.42186(17) -0.13384(19) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.948114 0.396476 -0.092894 0.029 Uiso 1 1 calc R U . . .
C31 C 0.80171(18) 0.34466(15) -0.22040(18) 0.0174(6) Uani 1 1 d . . . . .
C32 C 0.7689(2) 0.3554(2) -0.1517(2) 0.0321(9) Uani 1 1 d . . . . .
H32 H 0.798059 0.351843 -0.106212 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6929(2) 0.3714(2) -0.1504(3) 0.0435(11) Uani 1 1 d . . . . .
H33 H 0.670293 0.379562 -0.103825 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6509(2) 0.3754(2) -0.2152(3) 0.0438(11) Uani 1 1 d . . . . .
H34 H 0.598665 0.384582 -0.213347 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6829(2) 0.3665(2) -0.2836(3) 0.0425(11) Uani 1 1 d . . . . .
H35 H 0.653438 0.371426 -0.328779 0.051 Uiso 1 1 calc R U . . .
C36 C 0.7586(2) 0.35020(19) -0.2862(2) 0.0284(8) Uani 1 1 d . . . . .
H36 H 0.780728 0.342857 -0.333235 0.034 Uiso 1 1 calc R U . . .
C37 C 0.92095(19) 0.27045(15) -0.14472(18) 0.0176(7) Uani 1 1 d . . . . .
H37A H 0.975988 0.264731 -0.137456 0.021 Uiso 1 1 calc R U . . .
H37B H 0.901686 0.292119 -0.099302 0.021 Uiso 1 1 calc R U . . .
C38 C 0.88354(19) 0.20242(16) -0.15638(17) 0.0182(7) Uani 1 1 d . . . . .
H38A H 0.829041 0.206500 -0.147994 0.022 Uiso 1 1 calc R U . . .
H38B H 0.904991 0.170337 -0.119125 0.022 Uiso 1 1 calc R U . . .
C41 C 0.81212(18) 0.12391(16) -0.27339(17) 0.0168(6) Uani 1 1 d . . . . .
C42 C 0.75588(19) 0.15407(17) -0.31769(18) 0.0210(7) Uani 1 1 d . . . . .
H42 H 0.763874 0.197154 -0.338364 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6885(2) 0.1215(2) -0.33167(19) 0.0267(8) Uani 1 1 d . . . . .
H43 H 0.650226 0.142531 -0.361802 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6762(2) 0.05945(19) -0.3026(2) 0.0286(8) Uani 1 1 d . . . . .
H44 H 0.629767 0.037310 -0.312817 0.034 Uiso 1 1 calc R U . . .
C45 C 0.7311(2) 0.02922(18) -0.2588(2) 0.0287(8) Uani 1 1 d . . . . .
H45 H 0.722539 -0.014119 -0.239107 0.034 Uiso 1 1 calc R U . . .
C46 C 0.79882(19) 0.06083(16) -0.24293(19) 0.0217(7) Uani 1 1 d . . . . .
H46 H 0.836067 0.039836 -0.211509 0.026 Uiso 1 1 calc R U . . .
C51 C 0.97233(18) 0.10943(16) -0.24251(18) 0.0189(7) Uani 1 1 d . . . . .
C52 C 0.97190(19) 0.05183(16) -0.28736(19) 0.0239(7) Uani 1 1 d . . . . .
H52 H 0.932060 0.044416 -0.323313 0.029 Uiso 1 1 calc R U . . .
C53 C 1.0298(2) 0.00568(19) -0.2791(2) 0.0328(9) Uani 1 1 d . . . . .
H53 H 1.028752 -0.033987 -0.308440 0.039 Uiso 1 1 calc R U . . .
C54 C 1.0887(2) 0.01706(18) -0.2287(2) 0.0335(9) Uani 1 1 d . . . . .
H54 H 1.127937 -0.014920 -0.222855 0.040 Uiso 1 1 calc R U . . .
C55 C 1.0908(2) 0.07494(19) -0.1865(2) 0.0311(8) Uani 1 1 d . . . . .
H55 H 1.132276 0.083479 -0.152836 0.037 Uiso 1 1 calc R U . . .
C56 C 1.03300(18) 0.12014(17) -0.19336(19) 0.0223(7) Uani 1 1 d . . . . .
H56 H 1.034698 0.159614 -0.163705 0.027 Uiso 1 1 calc R U . . .
C61 C 0.46324(18) 0.28045(16) 0.52887(17) 0.0160(6) Uani 1 1 d . . . . .
C62 C 0.47537(17) 0.21220(16) 0.53614(17) 0.0146(6) Uani 1 1 d . . . . .
C63 C 0.54687(18) 0.18569(17) 0.52456(17) 0.0175(7) Uani 1 1 d . . . . .
H63 H 0.554867 0.138868 0.528837 0.021 Uiso 1 1 calc R U . . .
C64 C 0.60544(18) 0.22675(17) 0.50712(18) 0.0191(7) Uani 1 1 d . . . . .
C65 C 0.59383(19) 0.29576(17) 0.50197(18) 0.0211(7) Uani 1 1 d . . . . .
C66 C 0.52340(18) 0.32174(16) 0.51179(18) 0.0191(7) Uani 1 1 d . . . . .
H66 H 0.515572 0.368532 0.506869 0.023 Uiso 1 1 calc R U . . .
C67 C 0.7300(2) 0.2438(2) 0.4712(2) 0.0332(9) Uani 1 1 d . . . . .
H67A H 0.723139 0.248627 0.416071 0.040 Uiso 1 1 calc R U . . .
H67B H 0.781080 0.225737 0.482022 0.040 Uiso 1 1 calc R U . . .
C68 C 0.7231(2) 0.3097(2) 0.5070(2) 0.0363(10) Uani 1 1 d . . . . .
H68A H 0.728359 0.304749 0.562250 0.044 Uiso 1 1 calc R U . . .
H68B H 0.763876 0.339376 0.490557 0.044 Uiso 1 1 calc R U . . .
C71 C 0.17207(18) 0.35462(16) 0.52203(19) 0.0203(7) Uani 1 1 d . . . . .
C72 C 0.18437(19) 0.34027(18) 0.44675(19) 0.0260(7) Uani 1 1 d . . . . .
H72 H 0.210512 0.300698 0.433968 0.031 Uiso 1 1 calc R U . . .
C73 C 0.1591(2) 0.3826(2) 0.3915(2) 0.0360(10) Uani 1 1 d . . . . .
H73 H 0.167436 0.372361 0.340368 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1215(2) 0.4406(2) 0.4096(2) 0.0383(10) Uani 1 1 d . . . . .
H74 H 0.104982 0.470395 0.370952 0.046 Uiso 1 1 calc R U . . .
C75 C 0.1077(2) 0.45525(19) 0.4832(2) 0.0348(9) Uani 1 1 d . . . . .
H75 H 0.081381 0.494936 0.495161 0.042 Uiso 1 1 calc R U . . .
C76 C 0.13240(19) 0.41193(17) 0.5403(2) 0.0253(8) Uani 1 1 d . . . . .
H76 H 0.122215 0.421484 0.591208 0.030 Uiso 1 1 calc R U . . .
C77 C 0.11753(18) 0.23660(16) 0.59189(19) 0.0183(7) Uani 1 1 d . . . . .
H77A H 0.073361 0.261047 0.610068 0.022 Uiso 1 1 calc R U . . .
H77B H 0.105192 0.219781 0.540665 0.022 Uiso 1 1 calc R U . . .
C78 C 0.13718(18) 0.17891(17) 0.64398(18) 0.0196(7) Uani 1 1 d . . . . .
H78A H 0.097600 0.144215 0.639580 0.024 Uiso 1 1 calc R U . . .
H78B H 0.139997 0.194855 0.696607 0.024 Uiso 1 1 calc R U . . .
C81 C 0.20493(17) 0.32961(15) 0.68383(17) 0.0159(6) Uani 1 1 d . . . . .
C82 C 0.27584(19) 0.34406(16) 0.71550(19) 0.0204(7) Uani 1 1 d . . . . .
H82 H 0.319113 0.338946 0.686306 0.024 Uiso 1 1 calc R U . . .
C83 C 0.2837(2) 0.36570(17) 0.78882(19) 0.0231(7) Uani 1 1 d . . . . .
H83 H 0.332205 0.375473 0.809969 0.028 Uiso 1 1 calc R U . . .
C84 C 0.2207(2) 0.37321(17) 0.83172(19) 0.0253(8) Uani 1 1 d . . . . .
H84 H 0.226043 0.387095 0.882621 0.030 Uiso 1 1 calc R U . . .
C85 C 0.1505(2) 0.36052(18) 0.8004(2) 0.0285(8) Uani 1 1 d . . . . .
H85 H 0.107289 0.367152 0.829307 0.034 Uiso 1 1 calc R U . . .
C86 C 0.14218(19) 0.33809(16) 0.7269(2) 0.0233(7) Uani 1 1 d . . . . .
H86 H 0.093497 0.328539 0.705986 0.028 Uiso 1 1 calc R U . . .
C91 C 0.26472(17) 0.11101(16) 0.70846(18) 0.0177(7) Uani 1 1 d . . . . .
C92 C 0.2868(2) 0.15730(17) 0.7627(2) 0.0241(8) Uani 1 1 d . . . . .
H92 H 0.286290 0.203583 0.750744 0.029 Uiso 1 1 calc R U . . .
C93 C 0.3093(2) 0.13695(18) 0.8338(2) 0.0270(8) Uani 1 1 d . . . . .
H93 H 0.323468 0.169182 0.870870 0.032 Uiso 1 1 calc R U . . .
C94 C 0.3114(2) 0.06997(18) 0.8513(2) 0.0273(8) Uani 1 1 d . . . . .
H94 H 0.326580 0.055798 0.900391 0.033 Uiso 1 1 calc R U . . .
C95 C 0.2915(2) 0.02368(18) 0.7971(2) 0.0289(8) Uani 1 1 d . . . . .
H95 H 0.294088 -0.022607 0.808888 0.035 Uiso 1 1 calc R U . . .
C96 C 0.26762(19) 0.04350(17) 0.72588(19) 0.0228(7) Uani 1 1 d . . . . .
H96 H 0.253327 0.011085 0.689107 0.027 Uiso 1 1 calc R U . . .
C101 C 0.20852(19) 0.07113(16) 0.55987(17) 0.0194(7) Uani 1 1 d . . . . .
C102 C 0.2698(2) 0.03472(17) 0.5353(2) 0.0273(8) Uani 1 1 d . . . . .
H102 H 0.319436 0.048295 0.549598 0.033 Uiso 1 1 calc R U . . .
C103 C 0.2590(2) -0.02095(19) 0.4902(2) 0.0318(9) Uani 1 1 d . . . . .
H103 H 0.300806 -0.045599 0.473416 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1870(2) -0.04020(19) 0.4699(2) 0.0348(9) Uani 1 1 d . . . . .
H104 H 0.179063 -0.078771 0.439521 0.042 Uiso 1 1 calc R U . . .
C105 C 0.1265(2) -0.0042(2) 0.4931(2) 0.0403(11) Uani 1 1 d . . . . .
H105 H 0.077070 -0.017752 0.478102 0.048 Uiso 1 1 calc R U . . .
C106 C 0.1366(2) 0.0515(2) 0.5380(2) 0.0329(9) Uani 1 1 d . . . . .
H106 H 0.094400 0.076237 0.553774 0.039 Uiso 1 1 calc R U . . .
C1S C 0.3809(2) 0.4998(2) 0.4921(2) 0.0410(10) Uani 1 1 d . . . . .
H1S1 H 0.388648 0.458863 0.522663 0.049 Uiso 1 1 calc R U . . .
H1S2 H 0.394661 0.538713 0.524100 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.43948(6) 0.49727(7) 0.41558(7) 0.0543(3) Uani 1 1 d . . . . .
Cl2S Cl 0.28664(7) 0.50572(7) 0.46393(9) 0.0650(4) 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 2.2691(10) . ?
Pd1 S2 2.2908(10) . ?
Pd1 P2 2.2991(10) . ?
Pd1 S1 2.3101(10) . ?
S1 C11 1.767(3) . ?
P1 C41 1.808(3) . ?
P1 C51 1.811(3) . ?
P1 C38 1.835(3) . ?
O1 C14 1.375(4) . ?
O1 C17 1.440(4) . ?
O2 C15 1.379(4) . ?
O2 C18 1.428(5) . ?
Pd2 P3 2.2651(10) . ?
Pd2 P4 2.2831(10) . ?
Pd2 S3 2.2980(10) . ?
Pd2 S4 2.2982(10) . ?
P2 C31 1.817(3) . ?
P2 C21 1.823(3) . ?
P2 C37 1.834(3) . ?
S2 C12 1.752(3) . ?
P3 C71 1.803(3) . ?
P3 C81 1.822(3) . ?
P3 C77 1.829(3) . ?
S3 C61 1.761(3) . ?
O3 C64 1.383(4) . ?
O3 C67 1.434(5) . ?
S4 C62 1.760(3) . ?
O4 C65 1.382(4) . ?
O4 C68 1.428(5) . ?
P4 C101 1.813(3) . ?
P4 C91 1.814(3) . ?
P4 C78 1.836(3) . ?
C11 C12 1.384(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.481(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.386(5) . ?
C21 C26 1.393(4) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.383(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.354(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.526(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C42 1.390(4) . ?
C41 C46 1.397(4) . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.382(5) . ?
C51 C52 1.402(5) . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.388(4) . ?
C61 C66 1.394(4) . ?
C62 C63 1.401(4) . ?
C63 C64 1.371(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(5) . ?
C65 C66 1.374(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.473(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C71 C76 1.391(5) . ?
C71 C72 1.397(5) . ?
C72 C73 1.363(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.514(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C81 C86 1.387(4) . ?
C81 C82 1.394(5) . ?
C82 C83 1.379(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.385(5) . ?
C91 C96 1.386(5) . ?
C92 C93 1.377(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.374(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.382(5) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C106 1.381(5) . ?
C101 C102 1.395(5) . ?
C102 C103 1.383(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.380(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C1S Cl2S 1.738(5) . ?
C1S Cl1S 1.747(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 S2 86.79(4) . . ?
P1 Pd1 P2 84.92(4) . . ?
S2 Pd1 P2 171.70(3) . . ?
P1 Pd1 S1 174.89(3) . . ?
S2 Pd1 S1 88.83(4) . . ?
P2 Pd1 S1 99.43(4) . . ?
C11 S1 Pd1 103.66(11) . . ?
C41 P1 C51 106.46(15) . . ?
C41 P1 C38 104.01(14) . . ?
C51 P1 C38 106.06(15) . . ?
C41 P1 Pd1 114.41(11) . . ?
C51 P1 Pd1 115.31(10) . . ?
C38 P1 Pd1 109.69(11) . . ?
C14 O1 C17 113.1(3) . . ?
C15 O2 C18 112.4(3) . . ?
P3 Pd2 P4 84.66(4) . . ?
P3 Pd2 S3 92.65(4) . . ?
P4 Pd2 S3 173.51(3) . . ?
P3 Pd2 S4 178.12(3) . . ?
P4 Pd2 S4 93.48(4) . . ?
S3 Pd2 S4 89.16(4) . . ?
C31 P2 C21 105.14(14) . . ?
C31 P2 C37 104.40(15) . . ?
C21 P2 C37 104.25(14) . . ?
C31 P2 Pd1 110.77(10) . . ?
C21 P2 Pd1 124.20(11) . . ?
C37 P2 Pd1 106.32(11) . . ?
C12 S2 Pd1 104.59(11) . . ?
C71 P3 C81 109.67(15) . . ?
C71 P3 C77 103.64(15) . . ?
C81 P3 C77 104.91(15) . . ?
C71 P3 Pd2 120.19(12) . . ?
C81 P3 Pd2 110.34(10) . . ?
C77 P3 Pd2 106.76(11) . . ?
C61 S3 Pd2 103.76(11) . . ?
C64 O3 C67 113.4(3) . . ?
C62 S4 Pd2 103.83(11) . . ?
C65 O4 C68 111.0(3) . . ?
C101 P4 C91 106.57(15) . . ?
C101 P4 C78 107.33(16) . . ?
C91 P4 C78 102.71(15) . . ?
C101 P4 Pd2 117.89(11) . . ?
C91 P4 Pd2 112.65(11) . . ?
C78 P4 Pd2 108.52(11) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 S1 121.4(2) . . ?
C16 C11 S1 119.5(3) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 S2 121.4(2) . . ?
C13 C12 S2 119.1(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O1 C14 C13 118.0(3) . . ?
O1 C14 C15 122.5(3) . . ?
C13 C14 C15 119.4(3) . . ?
O2 C15 C16 118.4(3) . . ?
O2 C15 C14 122.1(3) . . ?
C16 C15 C14 119.5(3) . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O1 C17 C18 111.3(3) . . ?
O1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O2 C18 C17 111.5(3) . . ?
O2 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P2 119.8(2) . . ?
C26 C21 P2 121.2(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P2 118.1(3) . . ?
C32 C31 P2 122.2(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 109.2(2) . . ?
C38 C37 H37A 109.8 . . ?
P2 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
P2 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 P1 111.5(2) . . ?
C37 C38 H38A 109.3 . . ?
P1 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
P1 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P1 118.7(2) . . ?
C46 C41 P1 122.1(3) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 119.5(3) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C56 C51 C52 118.5(3) . . ?
C56 C51 P1 120.6(3) . . ?
C52 C51 P1 120.9(3) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C62 C61 C66 119.0(3) . . ?
C62 C61 S3 121.5(2) . . ?
C66 C61 S3 119.4(2) . . ?
C61 C62 C63 119.9(3) . . ?
C61 C62 S4 121.4(2) . . ?
C63 C62 S4 118.7(2) . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 O3 118.0(3) . . ?
C63 C64 C65 119.6(3) . . ?
O3 C64 C65 122.3(3) . . ?
C66 C65 O4 118.5(3) . . ?
C66 C65 C64 119.9(3) . . ?
O4 C65 C64 121.6(3) . . ?
C65 C66 C61 121.0(3) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
O3 C67 C68 111.0(3) . . ?
O3 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
O3 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O4 C68 C67 110.7(3) . . ?
O4 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
O4 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C76 C71 C72 119.5(3) . . ?
C76 C71 P3 122.6(3) . . ?
C72 C71 P3 117.5(3) . . ?
C73 C72 C71 120.5(4) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.1(4) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 120.1(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.3(4) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C78 C77 P3 107.7(2) . . ?
C78 C77 H77A 110.2 . . ?
P3 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
P3 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
C77 C78 P4 109.6(2) . . ?
C77 C78 H78A 109.7 . . ?
P4 C78 H78A 109.7 . . ?
C77 C78 H78B 109.7 . . ?
P4 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C86 C81 C82 119.1(3) . . ?
C86 C81 P3 122.3(3) . . ?
C82 C81 P3 118.3(2) . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.0(3) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 119.8(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.6(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 120.0(3) . . ?
C81 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C92 C91 C96 119.2(3) . . ?
C92 C91 P4 117.3(3) . . ?
C96 C91 P4 123.4(3) . . ?
C93 C92 C91 120.7(3) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C94 C93 C92 120.0(3) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 119.6(3) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 120.9(3) . . ?
C94 C95 H95 119.5 . . ?
C96 C95 H95 119.5 . . ?
C95 C96 C91 119.5(3) . . ?
C95 C96 H96 120.2 . . ?
C91 C96 H96 120.2 . . ?
C106 C101 C102 119.3(3) . . ?
C106 C101 P4 123.1(3) . . ?
C102 C101 P4 117.5(2) . . ?
C103 C102 C101 120.6(3) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C104 C103 C102 119.2(4) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C105 C104 C103 120.5(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 120.8(4) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 119.5(4) . . ?
C105 C106 H106 120.2 . . ?
C101 C106 H106 120.2 . . ?
Cl2S C1S Cl1S 111.9(3) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?

_refine_diff_density_max         1.189
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_jw_bc5dppf_sq
_database_code_depnum_ccdc_archive 'CCDC 1972250'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT018_jw_bc5dppf_sq       
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: weakly diffracting high angle data were omitted 
          in the latter stages of refinement
;
_vrf_PLAT220_jw_bc5dppf_sq       
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        4.2 Ratio 
RESPONSE: C atoms of the two identified CH2Cl2 solvent molecules have large Uij
          but were not sufficiently large to merit modelling as disorder
          over two sites 
;
_vrf_PLAT244_jw_bc5dppf_sq       
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C1S Check 
RESPONSE: See above
;
_vrf_PLAT905_jw_bc5dppf_sq       
;
PROBLEM: Negative K value in the Analysis of Variance ...     -1.967 Report
RESPONSE: Although two solvent molecules were located in the structure, 
          additional poorly resolved electron density was evident and treated 
          with SQUEEZE and led to negative K values (which were not evident
          prior to SQUEEZE).
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Fe O5 P2 Pd S2, 2 (C H2 Cl2)'
_chemical_formula_sum            'C50 H50 Cl4 Fe O5 P2 Pd S2'
_chemical_formula_weight         1161.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.363(4)
_cell_length_b                   19.821(4)
_cell_length_c                   15.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                90
_cell_volume                     5408(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
SADABS 2014/5 Bruker AXS Madison, WI, USA
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CCD with photon detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150838
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9499
_reflns_number_gt                7579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Structure solved by intrinsic phasing with additional solvent
molecules (2 x CH2Cl2) located in subsequent difmaps. The structure
refinement stalled at around R1 = 10% with poorly resolved solvent
peaks with electron density up to 7 e/A3. The data were treated with
SQUEEZE and led to much improved residuals. High angle data (> 50' in
 2 theta were omitted in the latter stages of refinement but offered
a satisfactory data:parameter ratio and good R1/wR2 values. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+25.3758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9499
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.38726(2) 0.25376(2) 0.34083(2) 0.01541(9) Uani 1 1 d . . . . .
Fe02 Fe 0.55618(3) 0.11095(3) 0.31963(4) 0.01707(14) Uani 1 1 d . . . . .
S2 S 0.39294(6) 0.36927(5) 0.34758(7) 0.0170(2) Uani 1 1 d . . . . .
P2 P 0.50984(6) 0.25072(5) 0.41801(7) 0.0133(2) Uani 1 1 d . . . . .
P1 P 0.37146(6) 0.13827(5) 0.31706(7) 0.0166(2) Uani 1 1 d . . . . .
S1 S 0.26261(6) 0.26281(6) 0.27618(9) 0.0280(3) Uani 1 1 d . . . . .
O1 O 0.08764(18) 0.46900(17) 0.2042(3) 0.0350(8) Uani 1 1 d . . . . .
O2 O -0.0373(2) 0.5313(2) 0.2407(3) 0.0507(11) Uani 1 1 d . . . . .
O3 O -0.0390(2) 0.6767(2) 0.2410(3) 0.0526(11) Uani 1 1 d . . . . .
O4 O 0.1201(2) 0.6834(2) 0.3055(3) 0.0573(12) Uani 1 1 d . . . . .
O5 O 0.19954(18) 0.55638(16) 0.2632(2) 0.0311(8) Uani 1 1 d . . . . .
C1 C 0.2454(2) 0.3506(2) 0.2729(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.1726(3) 0.3738(2) 0.2405(3) 0.0280(11) Uani 1 1 d . . . . .
H2 H 0.1336 0.3423 0.2209 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1573(3) 0.4423(2) 0.2370(3) 0.0274(10) Uani 1 1 d . . . . .
C4 C 0.2150(2) 0.4878(2) 0.2659(3) 0.0231(10) Uani 1 1 d . . . . .
C5 C 0.2861(2) 0.4645(2) 0.2974(3) 0.0210(9) Uani 1 1 d . . . . .
H5 H 0.3251 0.4961 0.3166 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3025(2) 0.3961(2) 0.3019(3) 0.0175(9) Uani 1 1 d . . . . .
C7 C 0.0249(3) 0.4305(3) 0.2157(5) 0.0470(15) Uani 1 1 d . . . . .
H7A H 0.0295 0.4181 0.2798 0.056 Uiso 1 1 calc R U . . .
H7B H 0.0213 0.3885 0.1796 0.056 Uiso 1 1 calc R U . . .
C8 C -0.0428(3) 0.4734(3) 0.1848(5) 0.0543(18) Uani 1 1 d . . . . .
H8A H -0.0460 0.4872 0.1214 0.065 Uiso 1 1 calc R U . . .
H8B H -0.0881 0.4475 0.1884 0.065 Uiso 1 1 calc R U . . .
C9 C -0.1018(3) 0.5719(3) 0.2185(6) 0.0596(19) Uani 1 1 d . . . . .
H9A H -0.1454 0.5471 0.2310 0.072 Uiso 1 1 calc R U . . .
H9B H -0.1117 0.5835 0.1537 0.072 Uiso 1 1 calc R U . . .
C10 C -0.0893(3) 0.6348(3) 0.2739(5) 0.0573(18) Uani 1 1 d . . . . .
H10A H -0.1372 0.6587 0.2707 0.069 Uiso 1 1 calc R U . . .
H10B H -0.0689 0.6231 0.3376 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0011(4) 0.7234(3) 0.3050(5) 0.0554(17) Uani 1 1 d . . . . .
H11A H -0.0347 0.7377 0.3449 0.066 Uiso 1 1 calc R U . . .
H11B H 0.0117 0.7639 0.2732 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0671(4) 0.6952(4) 0.3602(5) 0.0605(19) Uani 1 1 d . . . . .
H12A H 0.0879 0.7270 0.4091 0.073 Uiso 1 1 calc R U . . .
H12B H 0.0555 0.6523 0.3878 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1871(4) 0.6538(4) 0.3516(6) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.1967 0.6685 0.4153 0.088 Uiso 1 1 calc R U . . .
H13B H 0.2286 0.6704 0.3250 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1864(5) 0.5802(3) 0.3486(5) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.2254 0.5623 0.3980 0.080 Uiso 1 1 calc R U . . .
H14B H 0.1376 0.5635 0.3574 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3189(2) 0.0931(2) 0.3884(3) 0.0214(9) Uani 1 1 d . . . . .
C22 C 0.3207(3) 0.0227(2) 0.3924(3) 0.0280(10) Uani 1 1 d . . . . .
H22 H 0.3490 -0.0018 0.3574 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2814(3) -0.0118(3) 0.4470(4) 0.0370(12) Uani 1 1 d . . . . .
H23 H 0.2813 -0.0597 0.4472 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2425(3) 0.0229(3) 0.5012(4) 0.0431(14) Uani 1 1 d . . . . .
H24 H 0.2168 -0.0011 0.5396 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2410(3) 0.0925(3) 0.4997(4) 0.0391(13) Uani 1 1 d . . . . .
H25 H 0.2146 0.1164 0.5374 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2783(3) 0.1278(3) 0.4426(3) 0.0287(11) Uani 1 1 d . . . . .
H26 H 0.2760 0.1757 0.4406 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3218(2) 0.1233(2) 0.2009(3) 0.0180(9) Uani 1 1 d . . . . .
C32 C 0.2700(3) 0.0721(2) 0.1778(3) 0.0250(10) Uani 1 1 d . . . . .
H32 H 0.2573 0.0444 0.2233 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2366(3) 0.0614(3) 0.0882(3) 0.0343(12) Uani 1 1 d . . . . .
H33 H 0.2006 0.0267 0.0731 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2551(3) 0.1003(3) 0.0209(3) 0.0342(12) Uani 1 1 d . . . . .
H34 H 0.2317 0.0929 -0.0402 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3083(3) 0.1504(3) 0.0437(3) 0.0345(12) Uani 1 1 d . . . . .
H35 H 0.3227 0.1766 -0.0022 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3405(3) 0.1625(2) 0.1329(3) 0.0272(10) Uani 1 1 d . . . . .
H36 H 0.3757 0.1979 0.1479 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5175(2) 0.2088(2) 0.5267(3) 0.0189(9) Uani 1 1 d . . . . .
C42 C 0.5861(3) 0.1952(2) 0.5827(3) 0.0238(10) Uani 1 1 d . . . . .
H42 H 0.6306 0.2115 0.5675 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5896(3) 0.1578(2) 0.6607(3) 0.0277(11) Uani 1 1 d . . . . .
H43 H 0.6365 0.1465 0.6972 0.033 Uiso 1 1 calc R U . . .
C44 C 0.5249(3) 0.1372(2) 0.6855(3) 0.0315(12) Uani 1 1 d . . . . .
H44 H 0.5276 0.1116 0.7390 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4561(3) 0.1533(2) 0.6331(3) 0.0284(11) Uani 1 1 d . . . . .
H45 H 0.4117 0.1402 0.6514 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4527(3) 0.1890(2) 0.5534(3) 0.0228(9) Uani 1 1 d . . . . .
H46 H 0.4056 0.1999 0.5169 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5555(2) 0.3313(2) 0.4495(3) 0.0179(9) Uani 1 1 d . . . . .
C52 C 0.6118(3) 0.3543(2) 0.4091(3) 0.0258(10) Uani 1 1 d . . . . .
H52 H 0.6302 0.3261 0.3680 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6414(3) 0.4183(2) 0.4284(3) 0.0328(12) Uani 1 1 d . . . . .
H53 H 0.6796 0.4341 0.3999 0.039 Uiso 1 1 calc R U . . .
C54 C 0.6154(3) 0.4592(2) 0.4893(3) 0.0305(11) Uani 1 1 d . . . . .
H54 H 0.6354 0.5031 0.5023 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5602(3) 0.4356(2) 0.5311(3) 0.0256(10) Uani 1 1 d . . . . .
H55 H 0.5428 0.4632 0.5736 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5302(2) 0.3721(2) 0.5114(3) 0.0204(9) Uani 1 1 d . . . . .
H56 H 0.4922 0.3563 0.5401 0.025 Uiso 1 1 calc R U . . .
C61 C 0.4505(2) 0.0828(2) 0.3233(3) 0.0178(9) Uani 1 1 d . . . . .
C62 C 0.4739(2) 0.0515(2) 0.2477(3) 0.0207(9) Uani 1 1 d . . . . .
H62 H 0.4510 0.0567 0.1860 0.025 Uiso 1 1 calc R U . . .
C63 C 0.5380(2) 0.0113(2) 0.2829(3) 0.0229(10) Uani 1 1 d . . . . .
H63 H 0.5650 -0.0151 0.2483 0.028 Uiso 1 1 calc R U . . .
C64 C 0.5544(3) 0.0172(2) 0.3774(3) 0.0255(10) Uani 1 1 d . . . . .
H64 H 0.5944 -0.0044 0.4170 0.031 Uiso 1 1 calc R U . . .
C65 C 0.5012(2) 0.0607(2) 0.4037(3) 0.0208(9) Uani 1 1 d . . . . .
H65 H 0.4994 0.0730 0.4636 0.025 Uiso 1 1 calc R U . . .
C71 C 0.5713(2) 0.2083(2) 0.3584(3) 0.0173(9) Uani 1 1 d . . . . .
C72 C 0.5569(2) 0.2029(2) 0.2625(3) 0.0183(9) Uani 1 1 d . . . . .
H72 H 0.5162 0.2228 0.2221 0.022 Uiso 1 1 calc R U . . .
C73 C 0.6134(3) 0.1629(2) 0.2377(3) 0.0228(10) Uani 1 1 d . . . . .
H73 H 0.6172 0.1518 0.1779 0.027 Uiso 1 1 calc R U . . .
C74 C 0.6631(3) 0.1424(2) 0.3168(3) 0.0251(10) Uani 1 1 d . . . . .
H74 H 0.7061 0.1151 0.3195 0.030 Uiso 1 1 calc R U . . .
C75 C 0.6380(2) 0.1694(2) 0.3915(3) 0.0221(9) Uani 1 1 d . . . . .
H75 H 0.6610 0.1631 0.4529 0.026 Uiso 1 1 calc R U . . .
C1S C 0.0651(4) 0.6157(4) 0.1001(4) 0.0583(17) Uani 1 1 d . . . . .
H1S1 H 0.0544 0.6445 0.1492 0.070 Uiso 1 1 calc R U . . .
H1S2 H 0.0804 0.5707 0.1256 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01600(13) 0.60748(13) 0.01610(14) 0.0890(7) Uani 1 1 d . . . . .
Cl2 Cl 0.13793(13) 0.65116(14) 0.05813(17) 0.0936(7) Uani 1 1 d . . . . .
C2S C 0.1147(4) 0.2378(4) -0.0609(5) 0.0614(18) Uani 1 1 d . . . . .
H2S1 H 0.1030 0.2819 -0.0912 0.074 Uiso 1 1 calc R U . . .
H2S2 H 0.1490 0.2134 -0.0922 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.15882(9) 0.25136(8) 0.05179(11) 0.0538(4) Uani 1 1 d . . . . .
Cl4 Cl 0.03327(17) 0.19162(16) -0.06919(16) 0.1130(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
Pd01 S2 2.2931(11) . ?
Pd01 S1 2.3040(13) . ?
Pd01 P2 2.3143(13) . ?
Pd01 P1 2.3263(12) . ?
Fe02 C72 2.020(4) . ?
Fe02 C71 2.020(4) . ?
Fe02 C75 2.028(4) . ?
Fe02 C61 2.030(4) . ?
Fe02 C65 2.042(4) . ?
Fe02 C62 2.045(4) . ?
Fe02 C64 2.059(4) . ?
Fe02 C63 2.061(4) . ?
Fe02 C73 2.063(4) . ?
Fe02 C74 2.070(5) . ?
S2 C6 1.745(4) . ?
P2 C71 1.795(4) . ?
P2 C51 1.821(4) . ?
P2 C41 1.827(4) . ?
P1 C61 1.808(4) . ?
P1 C21 1.827(4) . ?
P1 C31 1.835(4) . ?
S1 C1 1.767(4) . ?
O1 C3 1.379(5) . ?
O1 C7 1.423(6) . ?
O2 C9 1.415(7) . ?
O2 C8 1.418(7) . ?
O3 C10 1.410(8) . ?
O3 C11 1.417(8) . ?
O4 C13 1.412(8) . ?
O4 C12 1.424(8) . ?
O5 C4 1.388(5) . ?
O5 C14 1.446(7) . ?
C1 C6 1.385(6) . ?
C1 C2 1.403(6) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(7) . ?
C4 C5 1.374(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.499(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.494(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.467(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.458(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 C22 1.397(6) . ?
C21 C26 1.400(7) . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.386(6) . ?
C31 C36 1.390(6) . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(6) . ?
C41 C42 1.393(6) . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.383(6) . ?
C51 C56 1.390(6) . ?
C52 C53 1.388(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C65 1.443(6) . ?
C61 C62 1.446(6) . ?
C62 C63 1.430(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.420(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C71 C72 1.429(6) . ?
C71 C75 1.446(6) . ?
C72 C73 1.417(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.411(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.415(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C1S Cl2 1.744(7) . ?
C1S Cl1 1.758(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4 1.736(7) . ?
C2S Cl3 1.757(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd01 S1 88.48(4) . . ?
S2 Pd01 P2 88.45(4) . . ?
S1 Pd01 P2 174.20(4) . . ?
S2 Pd01 P1 172.96(4) . . ?
S1 Pd01 P1 85.94(4) . . ?
P2 Pd01 P1 97.47(4) . . ?
C72 Fe02 C71 41.44(17) . . ?
C72 Fe02 C75 69.23(17) . . ?
C71 Fe02 C75 41.86(17) . . ?
C72 Fe02 C61 110.54(17) . . ?
C71 Fe02 C61 109.23(16) . . ?
C75 Fe02 C61 138.44(18) . . ?
C72 Fe02 C65 139.19(17) . . ?
C71 Fe02 C65 109.90(17) . . ?
C75 Fe02 C65 110.46(18) . . ?
C61 Fe02 C65 41.49(17) . . ?
C72 Fe02 C62 111.14(17) . . ?
C71 Fe02 C62 138.47(17) . . ?
C75 Fe02 C62 179.62(19) . . ?
C61 Fe02 C62 41.57(17) . . ?
C65 Fe02 C62 69.32(18) . . ?
C72 Fe02 C64 179.49(19) . . ?
C71 Fe02 C64 138.76(18) . . ?
C75 Fe02 C64 111.22(18) . . ?
C61 Fe02 C64 68.98(17) . . ?
C65 Fe02 C64 40.52(18) . . ?
C62 Fe02 C64 68.41(18) . . ?
C72 Fe02 C63 139.82(18) . . ?
C71 Fe02 C63 177.97(17) . . ?
C75 Fe02 C63 138.91(18) . . ?
C61 Fe02 C63 69.01(17) . . ?
C65 Fe02 C63 68.13(18) . . ?
C62 Fe02 C63 40.75(17) . . ?
C64 Fe02 C63 39.96(18) . . ?
C72 Fe02 C73 40.59(17) . . ?
C71 Fe02 C73 69.02(17) . . ?
C75 Fe02 C73 68.04(18) . . ?
C61 Fe02 C73 139.67(18) . . ?
C65 Fe02 C73 178.50(19) . . ?
C62 Fe02 C73 112.19(18) . . ?
C64 Fe02 C73 139.71(18) . . ?
C63 Fe02 C73 112.95(17) . . ?
C72 Fe02 C74 68.20(18) . . ?
C71 Fe02 C74 69.15(17) . . ?
C75 Fe02 C74 40.38(18) . . ?
C61 Fe02 C74 178.37(17) . . ?
C65 Fe02 C74 138.87(19) . . ?
C62 Fe02 C74 139.63(18) . . ?
C64 Fe02 C74 112.29(19) . . ?
C63 Fe02 C74 112.62(17) . . ?
C73 Fe02 C74 39.93(19) . . ?
C6 S2 Pd01 104.82(15) . . ?
C71 P2 C51 103.86(19) . . ?
C71 P2 C41 107.6(2) . . ?
C51 P2 C41 102.48(19) . . ?
C71 P2 Pd01 113.85(14) . . ?
C51 P2 Pd01 117.21(14) . . ?
C41 P2 Pd01 110.80(15) . . ?
C61 P1 C21 100.8(2) . . ?
C61 P1 C31 100.74(19) . . ?
C21 P1 C31 105.8(2) . . ?
C61 P1 Pd01 121.13(14) . . ?
C21 P1 Pd01 117.05(15) . . ?
C31 P1 Pd01 109.25(14) . . ?
C1 S1 Pd01 104.17(15) . . ?
C3 O1 C7 117.6(4) . . ?
C9 O2 C8 111.4(5) . . ?
C10 O3 C11 114.0(5) . . ?
C13 O4 C12 114.2(6) . . ?
C4 O5 C14 111.4(4) . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 S1 120.9(3) . . ?
C2 C1 S1 119.0(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
O1 C3 C2 123.8(4) . . ?
O1 C3 C4 117.0(4) . . ?
C2 C3 C4 119.2(4) . . ?
C5 C4 O5 120.9(4) . . ?
C5 C4 C3 119.9(4) . . ?
O5 C4 C3 119.2(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 S2 121.6(3) . . ?
C5 C6 S2 119.8(3) . . ?
O1 C7 C8 107.3(5) . . ?
O1 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
O2 C8 C7 108.6(5) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 C10 108.5(5) . . ?
O2 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O3 C10 C9 109.1(6) . . ?
O3 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O3 C11 C12 112.5(5) . . ?
O3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
O3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C11 109.7(6) . . ?
O4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O4 C13 C14 113.5(6) . . ?
O4 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
O4 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O5 C14 C13 110.7(6) . . ?
O5 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 P1 120.3(4) . . ?
C26 C21 P1 121.2(4) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 118.8(4) . . ?
C32 C31 P1 122.8(3) . . ?
C36 C31 P1 118.3(3) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 119.2(4) . . ?
C46 C41 P2 118.7(3) . . ?
C42 C41 P2 122.1(3) . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.2(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 120.6(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 C56 119.5(4) . . ?
C52 C51 P2 121.2(3) . . ?
C56 C51 P2 119.2(3) . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C65 C61 C62 107.1(4) . . ?
C65 C61 P1 126.9(3) . . ?
C62 C61 P1 125.9(3) . . ?
C65 C61 Fe02 69.7(2) . . ?
C62 C61 Fe02 69.8(2) . . ?
P1 C61 Fe02 126.4(2) . . ?
C63 C62 C61 107.4(4) . . ?
C63 C62 Fe02 70.2(2) . . ?
C61 C62 Fe02 68.7(2) . . ?
C63 C62 H62 126.3 . . ?
C61 C62 H62 126.3 . . ?
Fe02 C62 H62 126.3 . . ?
C64 C63 C62 108.8(4) . . ?
C64 C63 Fe02 69.9(2) . . ?
C62 C63 Fe02 69.0(2) . . ?
C64 C63 H63 125.6 . . ?
C62 C63 H63 125.6 . . ?
Fe02 C63 H63 127.0 . . ?
C63 C64 C65 108.7(4) . . ?
C63 C64 Fe02 70.1(3) . . ?
C65 C64 Fe02 69.1(2) . . ?
C63 C64 H64 125.6 . . ?
C65 C64 H64 125.6 . . ?
Fe02 C64 H64 126.7 . . ?
C64 C65 C61 108.0(4) . . ?
C64 C65 Fe02 70.4(3) . . ?
C61 C65 Fe02 68.8(2) . . ?
C64 C65 H65 126.0 . . ?
C61 C65 H65 126.0 . . ?
Fe02 C65 H65 126.4 . . ?
C72 C71 C75 106.2(4) . . ?
C72 C71 P2 123.0(3) . . ?
C75 C71 P2 130.6(3) . . ?
C72 C71 Fe02 69.3(2) . . ?
C75 C71 Fe02 69.4(2) . . ?
P2 C71 Fe02 122.1(2) . . ?
C73 C72 C71 108.8(4) . . ?
C73 C72 Fe02 71.3(2) . . ?
C71 C72 Fe02 69.3(2) . . ?
C73 C72 H72 125.6 . . ?
C71 C72 H72 125.6 . . ?
Fe02 C72 H72 125.3 . . ?
C74 C73 C72 108.4(4) . . ?
C74 C73 Fe02 70.3(3) . . ?
C72 C73 Fe02 68.1(2) . . ?
C74 C73 H73 125.8 . . ?
C72 C73 H73 125.8 . . ?
Fe02 C73 H73 127.4 . . ?
C73 C74 C75 108.2(4) . . ?
C73 C74 Fe02 69.8(3) . . ?
C75 C74 Fe02 68.2(3) . . ?
C73 C74 H74 125.9 . . ?
C75 C74 H74 125.9 . . ?
Fe02 C74 H74 127.7 . . ?
C74 C75 C71 108.5(4) . . ?
C74 C75 Fe02 71.4(3) . . ?
C71 C75 Fe02 68.8(2) . . ?
C74 C75 H75 125.8 . . ?
C71 C75 H75 125.8 . . ?
Fe02 C75 H75 125.6 . . ?
Cl2 C1S Cl1 111.8(4) . . ?
Cl2 C1S H1S1 109.3 . . ?
Cl1 C1S H1S1 109.3 . . ?
Cl2 C1S H1S2 109.3 . . ?
Cl1 C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl4 C2S Cl3 111.6(4) . . ?
Cl4 C2S H2S1 109.3 . . ?
Cl3 C2S H2S1 109.3 . . ?
Cl4 C2S H2S2 109.3 . . ?
Cl3 C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-3


# SQUEEZE RESULTS (Version = 301214)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 338 121 ' '
2 1.000 0.500 0.500 337 121 ' '
# Missing Reflections Below sin(th)/lambda= 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.133
2 0 0 2.267
1 1 0 1.530
2 1 0 2.489
0 2 0 2.055
1 2 0 2.347
-2 1 1 2.606
-1 1 1 1.892
0 1 1 1.713
1 1 1 2.204
-1 2 1 2.597
0 2 1 2.470
-1 0 2 2.742
0 0 2 2.742
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL JW_BC5dppf_a.res in P2(1)/c
CELL   18.3630   19.8210   15.1850     90.00    101.90     90.00
SPGR P21/c
# Solvent Accessible Volume =     700.4
# Electrons Found in S.A.V. =     241.0
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.799 0.329 0.176 !      12.30 eA-3
C102 0.938 0.448 0.470 !       7.46 eA-3
C103 0.203 0.841 0.140 !       6.24 eA-3
C104 0.811 0.300 0.282 !       2.87 eA-3
Q105 0.441 0.613 0.172 !       2.56 eA-3
C106 0.019 0.489 0.452 !       2.04 eA-3
Q107 0.554 0.393 0.312 !       1.53 eA-3
Q108 0.217 0.113 0.362 !       1.44 eA-3
Q109 0.566 0.610 0.253 !       1.32 eA-3
Q110 0.378 0.269 0.294 !       1.29 eA-3
Q111 0.215 0.390 0.362 !       1.25 eA-3
Q112 0.263 0.245 0.288 !       1.25 eA-3
Q113 0.323 0.609 0.109 !       1.22 eA-3
Q114 0.608 0.874 0.150 !       1.16 eA-3
Q115 0.509 0.248 0.420 !       1.16 eA-3
Q116 0.400 0.140 0.357 !       1.14 eA-3
Q117 0.612 0.465 0.171 !       1.13 eA-3
Q118 0.029 0.294 0.437 !       1.07 eA-3
Q119 0.158 0.747 0.013 !       0.89 eA-3
Q120 0.670 0.390-0.001 !       0.86 eA-3
Q121 0.638 0.767 0.154 !       0.84 eA-3
Q122 0.498 0.139 0.389 !       0.84 eA-3
Q123 0.387 0.749 0.375 !       0.83 eA-3
Q124 0.219 0.363 0.248 !       0.81 eA-3
Q125 0.330 0.204 0.421 !       0.81 eA-3
Q126 0.607 0.766 0.121 !       0.79 eA-3
Q127 0.752 0.637 0.268 !       0.77 eA-3
Q128 0.769 0.097 0.194 !       0.77 eA-3
Q129 0.104 0.642 0.330 !       0.76 eA-3
Q130 0.158 0.247 0.064 !       0.76 eA-3
Q131 0.248 0.403 0.028 !       0.76 eA-3
Q132 0.610 0.735 0.158 !       0.76 eA-3
Q133 0.499 0.016 0.269 !       0.75 eA-3
C134 0.871 0.277 0.314 !       0.74 eA-3
Q135 0.440 0.498 0.170 !       0.73 eA-3
Q136 0.560 0.841 0.372 !       0.73 eA-3
Q137 0.450 0.716 0.210 !       0.72 eA-3
Q138 0.378 0.188 0.360 !       0.72 eA-3
Q139 0.484 0.421 0.390 !       0.72 eA-3
Q140 0.253 0.284 0.236 !       0.71 eA-3
Q141 0.341 0.395 0.437 !       0.70 eA-3
Q142 0.487 0.871 0.071 !       0.70 eA-3
Q143 0.128 0.236-0.005 !       0.70 eA-3
Q144 0.830 0.080 0.157 !       0.69 eA-3
Q145 0.968 0.752 0.013 !       0.69 eA-3
C146 0.257 0.826 0.361 !       0.68 eA-3
C147 0.249 0.901 0.289 !       0.68 eA-3
Q148 0.840 0.278 0.195 !       0.68 eA-3
Q149 0.197 0.281 0.335 !       0.66 eA-3
Q150 0.343 0.128 0.233 !       0.66 eA-3
Q151 0.570 0.657 0.381 !       0.66 eA-3
Q152 0.454 0.500 0.205 !       0.65 eA-3
Q153 0.731 0.966 0.315 !       0.64 eA-3
Q154 0.760 0.595 0.452 !       0.63 eA-3
Q155 0.301 0.046 0.391 !       0.63 eA-3
Q156 0.691 0.657 0.455 !       0.63 eA-3
Q157 0.140 0.658 0.060 !       0.63 eA-3
Q158 0.926 0.063 0.094 !       0.63 eA-3
Q159 0.660 0.362 0.169 !       0.63 eA-3
Q160 0.657 0.613 0.051 !       0.63 eA-3
Q161 0.997 0.645 0.025 !       0.62 eA-3
C162 0.726 0.267 0.294 !       0.62 eA-3
Q163 0.250 0.111 0.026 !       0.62 eA-3
Q164 0.609 0.843 0.235 !       0.62 eA-3
Q165 0.277 0.017 0.478 !       0.62 eA-3
Q166 0.178 0.547 0.269 !       0.61 eA-3
Q167 0.547 0.123 0.261 !       0.60 eA-3
Q168 0.718 0.750 0.379 !       0.60 eA-3
Q169 0.647 0.611 0.121 !       0.59 eA-3
Q170 0.036 0.765 0.280 !       0.59 eA-3
Q171 0.814 0.158 0.177 !       0.59 eA-3
C172 0.106 0.454 0.418 !       0.58 eA-3
Q173 0.455 0.732 0.117 !       0.58 eA-3
Q174 0.096 0.671 0.030 !       0.57 eA-3
Q175 0.887 0.875 0.138 !       0.57 eA-3
Q176 0.641 0.670 0.249 !       0.57 eA-3
Q177 0.065 0.887 0.116 !       0.57 eA-3
Q178 0.331 0.669 0.124 !       0.57 eA-3
Q179 0.060 0.935 0.473 !       0.56 eA-3
Q180 0.436 0.343 0.221 !       0.56 eA-3
Q181 0.170 0.627 0.018 !       0.56 eA-3
Q182 0.579 0.606 0.179 !       0.56 eA-3
Q183 0.036 0.422 0.271 !       0.56 eA-3
Q184 0.139 0.576 0.435 !       0.56 eA-3
Q185 0.687 0.603 0.312 !       0.56 eA-3
Q186 0.508 0.232 0.501 !       0.55 eA-3
Q187 0.535 0.285 0.285 !       0.55 eA-3
Q188 0.263 0.829 0.088 !       0.55 eA-3
Q189 0.610 0.811 0.126 !       0.55 eA-3
Q190 0.423 0.687 0.148 !       0.55 eA-3
Q191 0.663 0.109 0.000 !       0.55 eA-3
Q192 0.594 0.465 0.495 !       0.55 eA-3
Q193 0.734 0.095 0.139 !       0.55 eA-3
Q194 0.157 0.440 0.233 !       0.55 eA-3
Q195 0.619 0.379 0.414 !       0.55 eA-3
Q196 0.909 0.156 0.250 !       0.55 eA-3
Q197 0.609 0.112 0.173 !       0.54 eA-3
C198 0.767 0.280 0.061 !       0.54 eA-3
Q199 0.452 0.077 0.320 !       0.54 eA-3
;


####################################################################### 
# 
# 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_jw005_2019_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972246'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_jw005_2019_a_sq     
;
PROBLEM: Hirshfeld Test Diff for    S1       --C71      .        8.7 s.u.  
RESPONSE: This has been evident in some other structures within this series
of compounds. The data/parameter ratio is good with good data to high angle.
This may be a manifestation of applying SQUEEZE to treat lattice solvent.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 O5 P2 Pd S2'
_chemical_formula_sum            'C40 H42 O5 P2 Pd S2'
_chemical_formula_weight         835.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.8434(12)
_cell_length_b                   13.561(3)
_cell_length_c                   24.616(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.568(14)
_cell_angle_gamma                90
_cell_volume                     3873.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9140
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.39

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2016/2 Bruker AXS Madison WI, USA
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44213
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         28.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9295
_reflns_number_gt                8654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Structure solved using direct methods. some slight disorder in
benzo-crown-5 framework modelled over two sites with common Uij.
Diffuse lattice solvent treated with SQUEEZE. Data reprocessed in
2019 for purposes of submission with SHELXL 2017 and latest version
of SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+3.0115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9295
_refine_ls_number_parameters     461
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.01573(2) 0.40264(2) -0.17602(2) 0.01171(4) Uani 1 1 d . . . . .
S1 S 0.02843(3) 0.27355(3) -0.11452(2) 0.01555(8) Uani 1 1 d . . . . .
S2 S -0.19045(3) 0.32980(3) -0.21021(2) 0.01730(8) Uani 1 1 d . . . . .
P1 P -0.06238(3) 0.52657(3) -0.23870(2) 0.01341(8) Uani 1 1 d . . . . .
P2 P 0.15164(3) 0.48934(3) -0.14408(2) 0.01413(8) Uani 1 1 d D . . . .
C11 C -0.12276(13) 0.49315(12) -0.31024(6) 0.0179(3) Uani 1 1 d . . . . .
C12 C -0.19877(16) 0.55404(14) -0.34548(7) 0.0270(4) Uani 1 1 d . . . . .
H12 H -0.223958 0.614065 -0.331952 0.032 Uiso 1 1 calc R U . . .
C13 C -0.23809(18) 0.52703(17) -0.40073(8) 0.0375(5) Uani 1 1 d . . . . .
H13 H -0.289163 0.569177 -0.424909 0.045 Uiso 1 1 calc R U . . .
C14 C -0.20304(19) 0.43944(17) -0.42028(8) 0.0371(5) Uani 1 1 d . . . . .
H14 H -0.230742 0.420790 -0.457786 0.045 Uiso 1 1 calc R U . . .
C15 C -0.12744(19) 0.37851(15) -0.38529(8) 0.0348(4) Uani 1 1 d . . . . .
H15 H -0.103151 0.318250 -0.398961 0.042 Uiso 1 1 calc R U . . .
C16 C -0.08695(17) 0.40493(13) -0.33041(7) 0.0260(4) Uani 1 1 d . . . . .
H16 H -0.034896 0.362954 -0.306607 0.031 Uiso 1 1 calc R U . . .
C21 C -0.15593(13) 0.61862(11) -0.21742(6) 0.0162(3) Uani 1 1 d . . . . .
C22 C -0.22827(14) 0.58990(12) -0.18213(7) 0.0209(3) Uani 1 1 d . . . . .
H22 H -0.230026 0.522950 -0.170973 0.025 Uiso 1 1 calc R U . . .
C23 C -0.29786(15) 0.65904(13) -0.16321(8) 0.0250(3) Uani 1 1 d . . . . .
H23 H -0.348106 0.638719 -0.139717 0.030 Uiso 1 1 calc R U . . .
C24 C -0.29482(15) 0.75727(13) -0.17822(7) 0.0250(3) Uani 1 1 d . . . . .
H24 H -0.340828 0.804541 -0.164193 0.030 Uiso 1 1 calc R U . . .
C25 C -0.22436(16) 0.78586(13) -0.21373(8) 0.0280(4) Uani 1 1 d . . . . .
H25 H -0.222977 0.852972 -0.224650 0.034 Uiso 1 1 calc R U . . .
C26 C -0.15555(15) 0.71754(12) -0.23363(7) 0.0238(3) Uani 1 1 d . . . . .
H26 H -0.107956 0.737949 -0.258366 0.029 Uiso 1 1 calc R U . . .
C31 C 0.288(3) 0.4348(19) -0.151(3) 0.0177(7) Uani 0.438(18) 1 d D U P A 1
C32 C 0.381(2) 0.4896(16) -0.161(2) 0.0284(7) Uani 0.438(18) 1 d D . P A 1
H32 H 0.376909 0.559526 -0.162495 0.034 Uiso 0.438(18) 1 calc R U P A 1
C33 C 0.4820(17) 0.4412(15) -0.1675(7) 0.0246(17) Uani 0.438(18) 1 d D . P A 1
H33 H 0.540520 0.477099 -0.180256 0.029 Uiso 0.438(18) 1 calc R U P A 1
C34 C 0.4972(14) 0.3424(15) -0.1560(6) 0.0208(15) Uani 0.438(18) 1 d D . P A 1
H34 H 0.569985 0.312214 -0.154963 0.025 Uiso 0.438(18) 1 calc R U P A 1
C35 C 0.4051(14) 0.2874(12) -0.1461(5) 0.0225(15) Uani 0.438(18) 1 d D . P A 1
H35 H 0.414300 0.218800 -0.138609 0.027 Uiso 0.438(18) 1 calc R U P A 1
C36 C 0.2990(13) 0.3323(15) -0.1470(6) 0.0168(14) Uani 0.438(18) 1 d D . P A 1
H36 H 0.233722 0.293051 -0.144608 0.020 Uiso 0.438(18) 1 calc R U P A 1
C31A C 0.288(2) 0.4330(14) -0.150(3) 0.0177(7) Uani 0.562(18) 1 d D U P A 2
C32A C 0.3806(17) 0.4866(13) -0.1621(15) 0.0284(7) Uani 0.562(18) 1 d D . P A 2
H32A H 0.369677 0.552781 -0.174670 0.034 Uiso 0.562(18) 1 calc R U P A 2
C33A C 0.4897(13) 0.4427(11) -0.1557(6) 0.0246(17) Uani 0.562(18) 1 d D . P A 2
H33A H 0.554261 0.481686 -0.159628 0.029 Uiso 0.562(18) 1 calc R U P A 2
C34A C 0.5043(10) 0.3437(11) -0.1439(5) 0.0208(15) Uani 0.562(18) 1 d D . P A 2
H34A H 0.576514 0.312804 -0.143473 0.025 Uiso 0.562(18) 1 calc R U P A 2
C35A C 0.4127(11) 0.2899(9) -0.1326(5) 0.0225(15) Uani 0.562(18) 1 d D . P A 2
H35A H 0.422547 0.221923 -0.123627 0.027 Uiso 0.562(18) 1 calc R U P A 2
C36A C 0.3062(10) 0.3341(11) -0.1344(5) 0.0168(14) Uani 0.562(18) 1 d D . P A 2
H36A H 0.245005 0.297001 -0.124779 0.020 Uiso 0.562(18) 1 calc R U P A 2
C41 C 0.17604(14) 0.53011(11) -0.07215(6) 0.0188(3) Uani 1 1 d . . . . .
C42 C 0.28422(16) 0.53116(14) -0.03729(7) 0.0264(4) Uani 1 1 d . . . . .
H42 H 0.349237 0.506686 -0.050213 0.032 Uiso 1 1 calc R U . . .
C43 C 0.29755(19) 0.56787(18) 0.01635(8) 0.0392(5) Uani 1 1 d . . . . .
H43 H 0.371586 0.568220 0.039967 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2037(2) 0.60376(16) 0.03540(8) 0.0398(5) Uani 1 1 d . . . . .
H44 H 0.213050 0.629298 0.071968 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0956(2) 0.60242(17) 0.00094(9) 0.0408(5) Uani 1 1 d . . . . .
H45 H 0.030851 0.626949 0.014064 0.049 Uiso 1 1 calc R U . . .
C46 C 0.08137(17) 0.56550(16) -0.05258(8) 0.0335(4) Uani 1 1 d . . . . .
H46 H 0.006969 0.564373 -0.075860 0.040 Uiso 1 1 calc R U . . .
C51 C 0.07150(14) 0.59131(11) -0.24200(7) 0.0180(3) Uani 1 1 d . . . . .
H51A H 0.117962 0.551835 -0.263298 0.022 Uiso 1 1 calc R U . . .
H51B H 0.054092 0.655699 -0.260764 0.022 Uiso 1 1 calc R U . . .
C52 C 0.13857(14) 0.60693(11) -0.18269(7) 0.0193(3) Uani 1 1 d . . . . .
H52A H 0.098134 0.655977 -0.163695 0.023 Uiso 1 1 calc R U . . .
H52B H 0.216319 0.632886 -0.183550 0.023 Uiso 1 1 calc R U . . .
O11 O -0.18169(10) -0.05824(8) -0.10055(5) 0.0206(2) Uani 1 1 d . . . . .
C61 C -0.10822(14) -0.07939(12) -0.04851(7) 0.0193(3) Uani 1 1 d . . . . .
H61A H -0.123606 -0.032970 -0.019813 0.023 Uiso 1 1 calc R U . . .
H61B H -0.026392 -0.072866 -0.051431 0.023 Uiso 1 1 calc R U . . .
C62 C -0.13331(14) -0.18339(12) -0.03343(7) 0.0213(3) Uani 1 1 d . . . . .
H62A H -0.079669 -0.204754 0.000719 0.026 Uiso 1 1 calc R U . B 1
H62B H -0.127315 -0.229593 -0.063863 0.026 Uiso 1 1 calc R U . B 1
O12 O -0.2561(18) -0.1779(14) -0.0243(12) 0.0203(14) Uani 0.40(4) 1 d D . P C 1
C63 C -0.285(3) -0.277(2) -0.013(3) 0.0258(11) Uani 0.40(4) 1 d D . P C 1
H63A H -0.250615 -0.294549 0.025824 0.031 Uiso 0.40(4) 1 calc R U P C 1
H63B H -0.253836 -0.323207 -0.037784 0.031 Uiso 0.40(4) 1 calc R U P C 1
C64 C -0.414(3) -0.285(3) -0.023(2) 0.0278(15) Uani 0.40(4) 1 d D . P C 1
H64A H -0.436517 -0.351484 -0.012175 0.033 Uiso 0.40(4) 1 calc R U P C 1
H64B H -0.444997 -0.235681 -0.000239 0.033 Uiso 0.40(4) 1 calc R U P C 1
O12A O -0.2409(14) -0.1922(12) -0.0231(8) 0.0203(14) Uani 0.60(4) 1 d D . P C 2
C63A C -0.283(2) -0.2873(14) -0.0130(17) 0.0258(11) Uani 0.60(4) 1 d D . P C 2
H63C H -0.248521 -0.309501 0.025001 0.031 Uiso 0.60(4) 1 calc R U P C 2
H63D H -0.263432 -0.335663 -0.039710 0.031 Uiso 0.60(4) 1 calc R U P C 2
C64A C -0.413(2) -0.279(2) -0.0197(16) 0.0278(15) Uani 0.60(4) 1 d D . P C 2
H64C H -0.444054 -0.339307 -0.005067 0.033 Uiso 0.60(4) 1 calc R U P C 2
H64D H -0.433270 -0.221438 0.000776 0.033 Uiso 0.60(4) 1 calc R U P C 2
O13 O -0.45943(11) -0.26900(10) -0.07851(5) 0.0285(3) Uani 1 1 d . . . . .
C65 C -0.5726(14) -0.2448(10) -0.0944(6) 0.0180(14) Uani 0.57(3) 1 d D . P C 1
H65A H -0.592393 -0.195080 -0.068343 0.022 Uiso 0.57(3) 1 calc R U P C 1
H65B H -0.620120 -0.304129 -0.092139 0.022 Uiso 0.57(3) 1 calc R U P C 1
C66 C -0.601(2) -0.2042(13) -0.1524(6) 0.0204(17) Uani 0.57(3) 1 d D . P C 1
H66A H -0.574886 -0.250364 -0.178424 0.025 Uiso 0.57(3) 1 calc R U P C 1
H66B H -0.685678 -0.195783 -0.164161 0.025 Uiso 0.57(3) 1 calc R U P C 1
O14 O -0.5453(16) -0.1118(11) -0.1531(6) 0.0184(13) Uani 0.57(3) 1 d D U P C 1
C65A C -0.5820(19) -0.2305(13) -0.0873(8) 0.0180(14) Uani 0.43(3) 1 d D . P C 2
H65C H -0.636889 -0.283773 -0.083463 0.022 Uiso 0.43(3) 1 calc R U P C 2
H65D H -0.588998 -0.176912 -0.060885 0.022 Uiso 0.43(3) 1 calc R U P C 2
C66A C -0.602(3) -0.1925(18) -0.1461(8) 0.0204(17) Uani 0.43(3) 1 d D . P C 2
H66C H -0.571999 -0.240099 -0.170300 0.025 Uiso 0.43(3) 1 calc R U P C 2
H66D H -0.685053 -0.182386 -0.160769 0.025 Uiso 0.43(3) 1 calc R U P C 2
O14A O -0.541(2) -0.1013(14) -0.1442(7) 0.0184(13) Uani 0.43(3) 1 d D U P C 2
C67 C -0.54991(15) -0.06689(13) -0.20280(7) 0.0249(4) Uani 1 1 d . . . . .
H67A H -0.630523 -0.047902 -0.218590 0.030 Uiso 1 1 calc R U . C 1
H67B H -0.524320 -0.113642 -0.228761 0.030 Uiso 1 1 calc R U . C 1
C68 C -0.47460(14) 0.02359(12) -0.19691(7) 0.0226(3) Uani 1 1 d . . . . .
H68A H -0.479287 0.055833 -0.233377 0.027 Uiso 1 1 calc R U . . .
H68B H -0.499551 0.071398 -0.171290 0.027 Uiso 1 1 calc R U . . .
O15 O -0.35980(9) -0.00853(8) -0.17539(5) 0.0192(2) Uani 1 1 d . . . . .
C71 C -0.09170(12) 0.19422(11) -0.13177(6) 0.01423(12) Uani 1 1 d . . . . .
C72 C -0.08815(13) 0.10093(10) -0.10642(6) 0.01423(12) Uani 1 1 d . . . . .
H72 H -0.023258 0.082906 -0.078823 0.017 Uiso 1 1 calc R U . . .
C73 C -0.17873(12) 0.03508(11) -0.12142(6) 0.01423(12) Uani 1 1 d . . . . .
C74 C -0.27606(12) 0.06207(11) -0.16192(6) 0.01423(12) Uani 1 1 d . . . . .
C75 C -0.28041(12) 0.15413(11) -0.18632(6) 0.01423(12) Uani 1 1 d . . . . .
H75 H -0.346524 0.172961 -0.212967 0.017 Uiso 1 1 calc R U . . .
C76 C -0.18749(12) 0.22022(11) -0.17196(6) 0.01423(12) 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 2.2734(6) . ?
Pd1 S2 2.2951(5) . ?
Pd1 P2 2.3031(5) . ?
Pd1 S1 2.3049(5) . ?
S1 C71 1.7662(15) . ?
S2 C76 1.7558(15) . ?
P1 C21 1.8146(16) . ?
P1 C11 1.8202(17) . ?
P1 C51 1.8285(16) . ?
P2 C31 1.817(13) . ?
P2 C41 1.8219(17) . ?
P2 C31A 1.824(10) . ?
P2 C52 1.8468(16) . ?
C11 C12 1.390(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(2) . ?
C21 C26 1.400(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.390(11) . ?
C31 C36 1.398(13) . ?
C32 C33 1.400(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C32A 1.392(9) . ?
C31A C36A 1.400(11) . ?
C32A C33A 1.402(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.377(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(8) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41 C46 1.392(2) . ?
C41 C42 1.392(2) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.530(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O11 C73 1.3688(18) . ?
O11 C61 1.4261(18) . ?
C61 C62 1.503(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O12A 1.354(16) . ?
C62 O12 1.52(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O12 C63 1.429(13) . ?
C63 C64 1.508(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O13 1.38(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O12A C63A 1.424(8) . ?
C63A C64A 1.513(9) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A O13 1.45(4) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
O13 C65 1.358(16) . ?
O13 C65A 1.52(2) . ?
C65 C66 1.506(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O14 1.418(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O14 C67 1.357(14) . ?
C65A C66A 1.508(12) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A O14A 1.425(12) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O14A C67 1.500(18) . ?
C67 C68 1.507(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O15 1.4247(19) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O15 C74 1.3706(18) . ?
C71 C76 1.393(2) . ?
C71 C72 1.408(2) . ?
C72 C73 1.388(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.413(2) . ?
C74 C75 1.382(2) . ?
C75 C76 1.408(2) . ?
C75 H75 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 S2 89.470(19) . . ?
P1 Pd1 P2 85.97(2) . . ?
S2 Pd1 P2 174.772(14) . . ?
P1 Pd1 S1 178.180(14) . . ?
S2 Pd1 S1 89.031(19) . . ?
P2 Pd1 S1 95.58(2) . . ?
C71 S1 Pd1 103.83(5) . . ?
C76 S2 Pd1 104.36(5) . . ?
C21 P1 C11 107.84(7) . . ?
C21 P1 C51 105.52(7) . . ?
C11 P1 C51 104.63(7) . . ?
C21 P1 Pd1 113.08(5) . . ?
C11 P1 Pd1 117.87(6) . . ?
C51 P1 Pd1 106.87(5) . . ?
C31 P2 C41 104(3) . . ?
C41 P2 C31A 104(2) . . ?
C31 P2 C52 106.6(12) . . ?
C41 P2 C52 102.63(7) . . ?
C31A P2 C52 107.7(9) . . ?
C31 P2 Pd1 118.7(17) . . ?
C41 P2 Pd1 116.40(5) . . ?
C31A P2 Pd1 118.4(13) . . ?
C52 P2 Pd1 106.71(5) . . ?
C12 C11 C16 119.53(16) . . ?
C12 C11 P1 122.39(13) . . ?
C16 C11 P1 118.03(13) . . ?
C11 C12 C13 120.02(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.15(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.01(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.39(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.89(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 C26 118.91(15) . . ?
C22 C21 P1 118.38(12) . . ?
C26 C21 P1 122.68(12) . . ?
C23 C22 C21 120.07(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.73(16) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.39(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.61(16) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.26(16) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C31 C36 118.7(12) . . ?
C32 C31 P2 123.4(15) . . ?
C36 C31 P2 117.9(14) . . ?
C31 C32 C33 119.6(14) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.8(13) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.2(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.2(12) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.4(12) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C32A C31A C36A 118.6(10) . . ?
C32A C31A P2 123.1(11) . . ?
C36A C31A P2 117.7(12) . . ?
C31A C32A C33A 119.9(12) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.7(10) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C34A C35A 119.1(9) . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A H34A 120.4 . . ?
C34A C35A C36A 120.7(9) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C35A C36A C31A 120.4(9) . . ?
C35A C36A H36A 119.8 . . ?
C31A C36A H36A 119.8 . . ?
C46 C41 C42 119.28(16) . . ?
C46 C41 P2 117.35(13) . . ?
C42 C41 P2 123.32(13) . . ?
C43 C42 C41 120.29(18) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.25(19) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.70(18) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.01(19) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C51 P1 108.23(11) . . ?
C52 C51 H51A 110.1 . . ?
P1 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
P1 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 P2 110.20(10) . . ?
C51 C52 H52A 109.6 . . ?
P2 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
P2 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C73 O11 C61 117.79(12) . . ?
O11 C61 C62 107.18(13) . . ?
O11 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O11 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
O12A C62 C61 111.7(7) . . ?
C61 C62 O12 103.5(7) . . ?
C61 C62 H62A 111.1 . . ?
O12 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
O12 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
C63 O12 C62 105(2) . . ?
O12 C63 C64 107.9(17) . . ?
O12 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O12 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
O13 C64 C63 109(4) . . ?
O13 C64 H64A 109.8 . . ?
C63 C64 H64A 109.8 . . ?
O13 C64 H64B 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
C62 O12A C63A 119.4(16) . . ?
O12A C63A C64A 107.6(11) . . ?
O12A C63A H63C 110.2 . . ?
C64A C63A H63C 110.2 . . ?
O12A C63A H63D 110.2 . . ?
C64A C63A H63D 110.2 . . ?
H63C C63A H63D 108.5 . . ?
O13 C64A C63A 107(2) . . ?
O13 C64A H64C 110.3 . . ?
C63A C64A H64C 110.3 . . ?
O13 C64A H64D 110.3 . . ?
C63A C64A H64D 110.3 . . ?
H64C C64A H64D 108.6 . . ?
C65 O13 C64 119.2(18) . . ?
C64A O13 C65A 109.8(13) . . ?
O13 C65 C66 112.5(14) . . ?
O13 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
O13 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
O14 C66 C65 108.5(10) . . ?
O14 C66 H66A 110.0 . . ?
C65 C66 H66A 110.0 . . ?
O14 C66 H66B 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
C67 O14 C66 118.3(11) . . ?
C66A C65A O13 102.4(18) . . ?
C66A C65A H65C 111.3 . . ?
O13 C65A H65C 111.3 . . ?
C66A C65A H65D 111.3 . . ?
O13 C65A H65D 111.3 . . ?
H65C C65A H65D 109.2 . . ?
O14A C66A C65A 106.5(14) . . ?
O14A C66A H66C 110.4 . . ?
C65A C66A H66C 110.4 . . ?
O14A C66A H66D 110.4 . . ?
C65A C66A H66D 110.4 . . ?
H66C C66A H66D 108.6 . . ?
C66A O14A C67 107.5(12) . . ?
O14 C67 C68 111.3(6) . . ?
O14A C67 C68 103.7(7) . . ?
O14 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
O14 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O15 C68 C67 106.81(13) . . ?
O15 C68 H68A 110.4 . . ?
C67 C68 H68A 110.4 . . ?
O15 C68 H68B 110.4 . . ?
C67 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C74 O15 C68 117.82(12) . . ?
C76 C71 C72 119.34(13) . . ?
C76 C71 S1 121.24(11) . . ?
C72 C71 S1 119.34(11) . . ?
C73 C72 C71 120.51(14) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
O11 C73 C72 124.86(13) . . ?
O11 C73 C74 115.19(13) . . ?
C72 C73 C74 119.93(13) . . ?
O15 C74 C75 124.32(13) . . ?
O15 C74 C73 115.99(13) . . ?
C75 C74 C73 119.66(13) . . ?
C74 C75 C76 120.44(14) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.09(13) . . ?
C71 C76 S2 121.40(11) . . ?
C75 C76 S2 118.26(11) . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_JW019
_database_code_depnum_ccdc_archive 'CCDC 1972252'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_JW019               
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.8 Ratio 
RESPONSE: This error and related level C errors reflect large thermal
          displacement parameters for the two CH2Cl2 solvent molecules.
;
_vrf_PLAT243_JW019               
;
PROBLEM: High  'Solvent' Ueq as Compared to Neighbors of        Cl3S Check 
RESPONSE: ...
;
_vrf_PLAT244_JW019               
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of         C1S Check 
RESPONSE: ...
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 N2 O P2 Pd S2, C H2 Cl2'
_chemical_formula_sum            'C36 H34 Cl2 N2 O P2 Pd S2'
_chemical_formula_weight         814.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.1330(5)
_cell_length_b                   24.2766(10)
_cell_length_c                   22.0469(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.2705(15)
_cell_angle_gamma                90
_cell_volume                     7261.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
SADABS 2012/1 Bruker AXS, Madison, WI, USA
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135287
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18020
_reflns_number_gt                13907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+23.4555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18020
_refine_ls_number_parameters     845
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46145(2) 0.80366(2) 0.09490(2) 0.01556(5) Uani 1 1 d . . . . .
S1 S 0.53164(5) 0.84039(3) 0.02156(3) 0.01912(15) Uani 1 1 d . . . . .
P1 P 0.33371(6) 0.77119(3) 0.01558(4) 0.01776(15) Uani 1 1 d . . . . .
N1 N 0.8572(2) 0.95363(12) 0.05188(13) 0.0243(6) Uani 1 1 d . . . . .
O1 O 1.00327(19) 0.99664(12) 0.10570(14) 0.0391(7) Uani 1 1 d . . . . .
S2 S 0.59307(5) 0.83650(3) 0.17421(3) 0.01941(15) Uani 1 1 d . . . . .
P2 P 0.37683(6) 0.76893(3) 0.16092(4) 0.01691(15) Uani 1 1 d . . . . .
N2 N 0.90045(19) 0.95225(12) 0.15647(13) 0.0246(6) Uani 1 1 d . . . . .
C11 C 0.3615(3) 0.71026(13) -0.02397(16) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.4593(3) 0.69856(16) -0.0205(2) 0.0374(9) Uani 1 1 d . . . . .
H12 H 0.510327 0.721356 0.004195 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4830(4) 0.65376(18) -0.0528(2) 0.0537(13) Uani 1 1 d . . . . .
H13 H 0.549996 0.645525 -0.049401 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4089(5) 0.62134(19) -0.0898(2) 0.0648(16) Uani 1 1 d . . . . .
H14 H 0.424717 0.591399 -0.112976 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3113(5) 0.63248(19) -0.0933(2) 0.0595(15) Uani 1 1 d . . . . .
H15 H 0.260467 0.609852 -0.118513 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2871(3) 0.67661(16) -0.06001(18) 0.0387(9) Uani 1 1 d . . . . .
H16 H 0.220189 0.683673 -0.061932 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2803(2) 0.82124(13) -0.04618(15) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.2384(3) 0.80676(17) -0.10896(17) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.237597 0.769298 -0.121538 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1977(3) 0.8470(2) -0.15333(19) 0.0466(11) Uani 1 1 d . . . . .
H23 H 0.169157 0.837122 -0.196269 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1986(3) 0.90147(19) -0.1350(2) 0.0455(11) Uani 1 1 d . . . . .
H24 H 0.169394 0.928843 -0.165290 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2417(3) 0.91626(17) -0.0732(2) 0.0398(9) Uani 1 1 d . . . . .
H25 H 0.243752 0.953891 -0.061077 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2821(3) 0.87622(15) -0.02847(18) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.310964 0.886439 0.014324 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3110(2) 0.82189(13) 0.19063(14) 0.0193(6) Uani 1 1 d . . . . .
C32 C 0.2086(2) 0.82250(15) 0.17837(17) 0.0294(8) Uani 1 1 d . . . . .
H32 H 0.170417 0.793319 0.155009 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1624(3) 0.86546(17) 0.2001(2) 0.0363(9) Uani 1 1 d . . . . .
H33 H 0.092646 0.865657 0.191394 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2173(3) 0.90816(16) 0.23449(19) 0.0337(8) Uani 1 1 d . . . . .
H34 H 0.185259 0.937751 0.248923 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3187(3) 0.90746(15) 0.24766(18) 0.0333(8) Uani 1 1 d . . . . .
H35 H 0.356693 0.936117 0.272193 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3648(3) 0.86525(14) 0.22526(17) 0.0272(7) Uani 1 1 d . . . . .
H36 H 0.434483 0.865703 0.233568 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4413(2) 0.72811(13) 0.22888(16) 0.0242(7) Uani 1 1 d . . . . .
C42 C 0.4073(3) 0.7229(2) 0.2818(2) 0.0466(11) Uani 1 1 d . . . . .
H42 H 0.349836 0.742246 0.283776 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4570(4) 0.6896(2) 0.3319(2) 0.0581(14) Uani 1 1 d . . . . .
H43 H 0.433499 0.686570 0.368169 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5393(3) 0.66131(19) 0.3295(2) 0.0489(11) Uani 1 1 d . . . . .
H44 H 0.571155 0.637516 0.363261 0.059 Uiso 1 1 calc R U . . .
C45 C 0.5762(4) 0.66708(19) 0.2784(2) 0.0521(12) Uani 1 1 d . . . . .
H45 H 0.634559 0.648172 0.277233 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5276(3) 0.70076(16) 0.22835(19) 0.0390(9) Uani 1 1 d . . . . .
H46 H 0.553620 0.705183 0.193320 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2812(2) 0.72327(13) 0.11340(15) 0.0228(6) Uani 1 1 d . . . . .
H47A H 0.310535 0.687508 0.106859 0.027 Uiso 1 1 calc R U . . .
H47B H 0.230337 0.716353 0.135562 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2345(2) 0.75093(14) 0.04969(15) 0.0240(7) Uani 1 1 d . . . . .
H48A H 0.196502 0.783767 0.055590 0.029 Uiso 1 1 calc R U . . .
H48B H 0.189009 0.725035 0.021038 0.029 Uiso 1 1 calc R U . . .
C51 C 0.6391(2) 0.87290(12) 0.06700(14) 0.0172(6) Uani 1 1 d . . . . .
C52 C 0.6665(2) 0.87158(12) 0.13316(15) 0.0185(6) Uani 1 1 d . . . . .
C53 C 0.7541(2) 0.89748(13) 0.16840(15) 0.0200(6) Uani 1 1 d . . . . .
H53 H 0.772971 0.896949 0.213280 0.024 Uiso 1 1 calc R U . . .
C54 C 0.8115(2) 0.92356(13) 0.13586(15) 0.0205(6) Uani 1 1 d . . . . .
C55 C 0.7841(2) 0.92456(13) 0.06956(15) 0.0195(6) Uani 1 1 d . . . . .
C56 C 0.6984(2) 0.90036(13) 0.03450(15) 0.0194(6) Uani 1 1 d . . . . .
H56 H 0.679539 0.902036 -0.010346 0.023 Uiso 1 1 calc R U . . .
C57 C 0.9290(2) 0.97079(15) 0.10486(17) 0.0272(7) Uani 1 1 d . . . . .
C58 C 0.9535(3) 0.96419(16) 0.22138(17) 0.0306(8) Uani 1 1 d . . . . .
H58A H 1.010773 0.987289 0.222408 0.046 Uiso 1 1 calc R U . . .
H58B H 0.975604 0.929664 0.243917 0.046 Uiso 1 1 calc R U . . .
H58C H 0.909959 0.983727 0.241783 0.046 Uiso 1 1 calc R U . . .
C59 C 0.8584(3) 0.96571(17) -0.01235(18) 0.0339(8) Uani 1 1 d . . . . .
H59A H 0.815288 0.997210 -0.028354 0.051 Uiso 1 1 calc R U . . .
H59B H 0.834904 0.933525 -0.039173 0.051 Uiso 1 1 calc R U . . .
H59C H 0.925822 0.974541 -0.012898 0.051 Uiso 1 1 calc R U . . .
Pd2 Pd 0.95108(2) 0.66912(2) 0.10605(2) 0.01651(6) Uani 1 1 d . . . . .
O2 O 1.50924(19) 0.48263(12) 0.15275(15) 0.0436(7) Uani 1 1 d . . . . .
S3 S 1.04522(6) 0.64499(3) 0.04012(4) 0.02021(15) Uani 1 1 d . . . . .
P3 P 0.85321(6) 0.72442(3) 0.03189(4) 0.01861(16) Uani 1 1 d . . . . .
N3 N 1.3738(2) 0.53000(13) 0.09046(15) 0.0307(7) Uani 1 1 d . . . . .
P4 P 0.85136(6) 0.69274(3) 0.16672(4) 0.01867(15) Uani 1 1 d . . . . .
S4 S 1.05326(6) 0.61782(4) 0.18520(4) 0.02725(18) Uani 1 1 d . . . . .
N4 N 1.3832(2) 0.51691(13) 0.19085(14) 0.0326(7) Uani 1 1 d . . . . .
C61 C 0.9207(2) 0.77841(13) 0.00470(16) 0.0229(6) Uani 1 1 d . . . . .
C62 C 0.9623(3) 0.82116(15) 0.0452(2) 0.0337(8) Uani 1 1 d . . . . .
H62 H 0.951994 0.823301 0.085939 0.040 Uiso 1 1 calc R U . . .
C63 C 1.0187(3) 0.86072(17) 0.0263(3) 0.0477(11) Uani 1 1 d . . . . .
H63 H 1.046732 0.890078 0.054014 0.057 Uiso 1 1 calc R U . . .
C64 C 1.0344(3) 0.8577(2) -0.0323(3) 0.0541(14) Uani 1 1 d . . . . .
H64 H 1.071241 0.885632 -0.045687 0.065 Uiso 1 1 calc R U . . .
C65 C 0.9970(3) 0.8144(2) -0.0714(2) 0.0551(13) Uani 1 1 d . . . . .
H65 H 1.010188 0.811474 -0.111240 0.066 Uiso 1 1 calc R U . . .
C66 C 0.9394(3) 0.77455(19) -0.05306(19) 0.0401(9) Uani 1 1 d . . . . .
H66 H 0.913164 0.744715 -0.080492 0.048 Uiso 1 1 calc R U . . .
C71 C 0.7766(2) 0.69098(14) -0.03843(15) 0.0226(6) Uani 1 1 d . . . . .
C72 C 0.7849(3) 0.63476(15) -0.04625(17) 0.0281(7) Uani 1 1 d . . . . .
H72 H 0.831115 0.614150 -0.014846 0.034 Uiso 1 1 calc R U . . .
C73 C 0.7264(3) 0.60800(16) -0.09964(18) 0.0338(8) Uani 1 1 d . . . . .
H73 H 0.731930 0.569318 -0.104225 0.041 Uiso 1 1 calc R U . . .
C74 C 0.6607(3) 0.63796(17) -0.14561(18) 0.0361(9) Uani 1 1 d . . . . .
H74 H 0.620918 0.619937 -0.182152 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6522(3) 0.69400(18) -0.13885(19) 0.0405(9) Uani 1 1 d . . . . .
H75 H 0.607100 0.714498 -0.170955 0.049 Uiso 1 1 calc R U . . .
C76 C 0.7094(3) 0.72072(16) -0.08532(18) 0.0350(8) Uani 1 1 d . . . . .
H76 H 0.702629 0.759307 -0.080696 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9018(2) 0.74523(13) 0.22596(15) 0.0220(6) Uani 1 1 d . . . . .
C82 C 1.0017(3) 0.75692(15) 0.24235(17) 0.0290(7) Uani 1 1 d . . . . .
H82 H 1.042726 0.739243 0.220736 0.035 Uiso 1 1 calc R U . . .
C83 C 1.0426(3) 0.79469(16) 0.29065(19) 0.0372(9) Uani 1 1 d . . . . .
H83 H 1.111321 0.802059 0.302383 0.045 Uiso 1 1 calc R U . . .
C84 C 0.9826(3) 0.82105(16) 0.32097(18) 0.0381(9) Uani 1 1 d . . . . .
H84 H 1.010112 0.846777 0.353620 0.046 Uiso 1 1 calc R U . . .
C85 C 0.8825(3) 0.81030(16) 0.30421(18) 0.0375(9) Uani 1 1 d . . . . .
H85 H 0.841524 0.828985 0.325120 0.045 Uiso 1 1 calc R U . . .
C86 C 0.8417(3) 0.77257(15) 0.25726(16) 0.0303(8) Uani 1 1 d . . . . .
H86 H 0.772965 0.765153 0.246178 0.036 Uiso 1 1 calc R U . . .
C91 C 0.8130(2) 0.63791(13) 0.21058(16) 0.0239(7) Uani 1 1 d . . . . .
C92 C 0.8679(3) 0.62714(18) 0.2716(2) 0.0417(10) Uani 1 1 d . . . . .
H92 H 0.923564 0.649454 0.290532 0.050 Uiso 1 1 calc R U . . .
C93 C 0.8433(4) 0.58413(18) 0.3059(2) 0.0508(12) Uani 1 1 d . . . . .
H93 H 0.881658 0.577307 0.348073 0.061 Uiso 1 1 calc R U . . .
C94 C 0.7636(4) 0.55174(16) 0.2788(2) 0.0463(11) Uani 1 1 d . . . . .
H94 H 0.745140 0.523109 0.302611 0.056 Uiso 1 1 calc R U . . .
C95 C 0.7105(4) 0.56057(18) 0.2174(2) 0.0509(12) Uani 1 1 d . . . . .
H95 H 0.656565 0.537171 0.198097 0.061 Uiso 1 1 calc R U . . .
C96 C 0.7352(3) 0.60370(17) 0.1832(2) 0.0419(10) Uani 1 1 d . . . . .
H96 H 0.698000 0.609589 0.140623 0.050 Uiso 1 1 calc R U . . .
C97 C 0.7384(2) 0.72210(14) 0.11407(16) 0.0250(7) Uani 1 1 d . . . . .
H97A H 0.695156 0.692290 0.091168 0.030 Uiso 1 1 calc R U . . .
H97B H 0.702148 0.743008 0.138975 0.030 Uiso 1 1 calc R U . . .
C98 C 0.7672(2) 0.76026(14) 0.06719(16) 0.0237(7) Uani 1 1 d . . . . .
H98A H 0.798719 0.793929 0.089169 0.028 Uiso 1 1 calc R U . . .
H98B H 0.707592 0.771353 0.033658 0.028 Uiso 1 1 calc R U . . .
C101 C 1.1410(2) 0.60521(12) 0.08861(15) 0.0179(6) Uani 1 1 d . . . . .
C102 C 1.1470(2) 0.59573(13) 0.15230(15) 0.0218(6) Uani 1 1 d . . . . .
C103 C 1.2269(2) 0.56623(15) 0.19138(16) 0.0276(7) Uani 1 1 d . . . . .
H103 H 1.231823 0.559939 0.234684 0.033 Uiso 1 1 calc R U . . .
C104 C 1.2972(2) 0.54692(14) 0.16476(16) 0.0255(7) Uani 1 1 d . . . . .
C105 C 1.2909(2) 0.55515(13) 0.10123(16) 0.0235(7) Uani 1 1 d . . . . .
C106 C 1.2139(2) 0.58413(13) 0.06226(16) 0.0224(6) Uani 1 1 d . . . . .
H106 H 1.209857 0.589793 0.018972 0.027 Uiso 1 1 calc R U . . .
C107 C 1.4311(3) 0.50735(15) 0.14542(19) 0.0321(8) Uani 1 1 d . . . . .
C108 C 1.4211(3) 0.5007(2) 0.2562(2) 0.0519(13) Uani 1 1 d . . . . .
H10A H 1.481355 0.478942 0.261485 0.078 Uiso 1 1 calc R U . . .
H10B H 1.371689 0.478435 0.268517 0.078 Uiso 1 1 calc R U . . .
H10C H 1.436094 0.533606 0.282853 0.078 Uiso 1 1 calc R U . . .
C109 C 1.3976(4) 0.5275(3) 0.0311(2) 0.0714(18) Uani 1 1 d . . . . .
H10D H 1.456569 0.504774 0.035919 0.107 Uiso 1 1 calc R U . . .
H10E H 1.410288 0.564804 0.018199 0.107 Uiso 1 1 calc R U . . .
H10F H 1.342314 0.511320 -0.001146 0.107 Uiso 1 1 calc R U . . .
C1S C 0.4788(3) 0.96879(16) 0.0868(2) 0.0398(9) Uani 1 1 d . . . . .
H1S1 H 0.526262 0.945664 0.117968 0.048 Uiso 1 1 calc R U . . .
H1S2 H 0.463322 0.949791 0.045428 0.048 Uiso 1 1 calc R U . . .
Cl1S Cl 0.37049(9) 0.97560(7) 0.11003(6) 0.0693(4) Uani 1 1 d . . . . .
Cl2S Cl 0.53287(14) 1.03214(6) 0.08061(6) 0.0765(5) Uani 1 1 d . . . . .
Cl3S Cl 1.04916(15) 0.45844(6) 0.10369(8) 0.0833(5) Uani 1 1 d . . . . .
C2SA C 0.9410(15) 0.504(2) 0.0667(13) 0.054(4) Uani 0.5 1 d D . P A 1
H2S1 H 0.965472 0.542456 0.067339 0.065 Uiso 0.5 1 calc R U P A 1
H2S2 H 0.914561 0.493344 0.021831 0.065 Uiso 0.5 1 calc R U P A 1
Cl4S Cl 0.8440(8) 0.5042(4) 0.1007(5) 0.122(4) Uani 0.5 1 d D U P A 1
C2SB C 0.9578(15) 0.499(2) 0.0815(13) 0.054(4) Uani 0.5 1 d D . P A 2
H2S3 H 0.932456 0.497828 0.034907 0.065 Uiso 0.5 1 calc R U P A 2
H2S4 H 0.980747 0.537348 0.093386 0.065 Uiso 0.5 1 calc R U P A 2
Cl5S Cl 0.8621(6) 0.4844(4) 0.1138(3) 0.087(3) Uani 0.5 1 d D U P A 2


_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 2.2736(8) . ?
Pd1 P2 2.2880(8) . ?
Pd1 S1 2.3005(8) . ?
Pd1 S2 2.3089(8) . ?
S1 C51 1.755(3) . ?
P1 C11 1.815(3) . ?
P1 C21 1.823(3) . ?
P1 C48 1.834(3) . ?
N1 C57 1.379(4) . ?
N1 C55 1.394(4) . ?
N1 C59 1.451(4) . ?
O1 C57 1.219(4) . ?
S2 C52 1.775(3) . ?
P2 C31 1.813(3) . ?
P2 C41 1.814(3) . ?
P2 C47 1.833(3) . ?
N2 C57 1.385(4) . ?
N2 C54 1.397(4) . ?
N2 C58 1.447(4) . ?
C11 C12 1.392(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.385(5) . ?
C41 C46 1.392(5) . ?
C42 C43 1.391(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.364(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.530(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 C52 1.401(4) . ?
C51 C56 1.413(4) . ?
C52 C53 1.411(4) . ?
C53 C54 1.378(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.403(4) . ?
C55 C56 1.373(4) . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Pd2 P3 2.2628(8) . ?
Pd2 P4 2.2717(8) . ?
Pd2 S4 2.2957(8) . ?
Pd2 S3 2.3044(8) . ?
O2 C107 1.227(4) . ?
S3 C101 1.760(3) . ?
P3 C71 1.815(3) . ?
P3 C61 1.819(3) . ?
P3 C98 1.836(3) . ?
N3 C107 1.370(5) . ?
N3 C105 1.399(4) . ?
N3 C109 1.441(5) . ?
P4 C91 1.815(3) . ?
P4 C81 1.821(3) . ?
P4 C97 1.834(3) . ?
S4 C102 1.763(3) . ?
N4 C107 1.377(5) . ?
N4 C104 1.395(4) . ?
N4 C108 1.444(5) . ?
C61 C66 1.374(5) . ?
C61 C62 1.388(5) . ?
C62 C63 1.386(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.385(5) . ?
C71 C76 1.393(5) . ?
C72 C73 1.395(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.385(5) . ?
C81 C86 1.403(5) . ?
C82 C83 1.401(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.375(5) . ?
C91 C92 1.377(5) . ?
C92 C93 1.390(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.366(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.369(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.525(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C101 C102 1.402(4) . ?
C101 C106 1.413(4) . ?
C102 C103 1.409(4) . ?
C103 C104 1.371(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(5) . ?
C105 C106 1.376(5) . ?
C106 H106 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C1S Cl2S 1.740(4) . ?
C1S Cl1S 1.752(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3S C2SB 1.59(3) . ?
Cl3S C2SA 1.88(3) . ?
C2SA Cl4S 1.736(13) . ?
C2SA H2S1 0.9900 . ?
C2SA H2S2 0.9900 . ?
C2SB Cl5S 1.734(13) . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 85.27(3) . . ?
P1 Pd1 S1 89.98(3) . . ?
P2 Pd1 S1 174.34(3) . . ?
P1 Pd1 S2 178.93(3) . . ?
P2 Pd1 S2 95.70(3) . . ?
S1 Pd1 S2 89.07(3) . . ?
C51 S1 Pd1 104.34(10) . . ?
C11 P1 C21 106.52(15) . . ?
C11 P1 C48 105.77(16) . . ?
C21 P1 C48 106.29(15) . . ?
C11 P1 Pd1 114.83(12) . . ?
C21 P1 Pd1 114.64(11) . . ?
C48 P1 Pd1 108.13(11) . . ?
C57 N1 C55 110.0(3) . . ?
C57 N1 C59 124.0(3) . . ?
C55 N1 C59 126.0(3) . . ?
C52 S2 Pd1 104.00(11) . . ?
C31 P2 C41 106.18(15) . . ?
C31 P2 C47 105.33(15) . . ?
C41 P2 C47 105.12(15) . . ?
C31 P2 Pd1 112.40(10) . . ?
C41 P2 Pd1 119.72(11) . . ?
C47 P2 Pd1 107.00(11) . . ?
C57 N2 C54 109.7(3) . . ?
C57 N2 C58 123.9(3) . . ?
C54 N2 C58 126.2(3) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 119.0(3) . . ?
C16 C11 P1 121.5(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 117.3(3) . . ?
C22 C21 P1 123.2(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 118.5(2) . . ?
C32 C31 P2 123.1(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 P2 122.2(3) . . ?
C46 C41 P2 119.5(3) . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.5(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C48 C47 P2 108.6(2) . . ?
C48 C47 H47A 110.0 . . ?
P2 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
P2 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 P1 108.2(2) . . ?
C47 C48 H48A 110.1 . . ?
P1 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
P1 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C52 C51 C56 120.5(3) . . ?
C52 C51 S1 121.8(2) . . ?
C56 C51 S1 117.7(2) . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 S2 120.7(2) . . ?
C53 C52 S2 118.8(2) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C53 C54 N2 131.8(3) . . ?
C53 C54 C55 121.3(3) . . ?
N2 C54 C55 106.9(3) . . ?
C56 C55 N1 131.7(3) . . ?
C56 C55 C54 121.4(3) . . ?
N1 C55 C54 106.9(3) . . ?
C55 C56 C51 118.1(3) . . ?
C55 C56 H56 120.9 . . ?
C51 C56 H56 120.9 . . ?
O1 C57 N1 126.4(3) . . ?
O1 C57 N2 127.1(3) . . ?
N1 C57 N2 106.5(3) . . ?
N2 C58 H58A 109.5 . . ?
N2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P3 Pd2 P4 85.48(3) . . ?
P3 Pd2 S4 176.41(3) . . ?
P4 Pd2 S4 92.93(3) . . ?
P3 Pd2 S3 92.25(3) . . ?
P4 Pd2 S3 177.08(3) . . ?
S4 Pd2 S3 89.44(3) . . ?
C101 S3 Pd2 103.77(11) . . ?
C71 P3 C61 106.45(15) . . ?
C71 P3 C98 105.46(15) . . ?
C61 P3 C98 105.59(15) . . ?
C71 P3 Pd2 116.71(11) . . ?
C61 P3 Pd2 113.25(10) . . ?
C98 P3 Pd2 108.55(11) . . ?
C107 N3 C105 110.0(3) . . ?
C107 N3 C109 123.7(3) . . ?
C105 N3 C109 126.3(3) . . ?
C91 P4 C81 104.27(15) . . ?
C91 P4 C97 106.59(16) . . ?
C81 P4 C97 106.16(15) . . ?
C91 P4 Pd2 117.11(11) . . ?
C81 P4 Pd2 114.59(11) . . ?
C97 P4 Pd2 107.38(11) . . ?
C102 S4 Pd2 103.73(11) . . ?
C107 N4 C104 109.7(3) . . ?
C107 N4 C108 124.0(3) . . ?
C104 N4 C108 126.2(3) . . ?
C66 C61 C62 119.4(3) . . ?
C66 C61 P3 120.7(3) . . ?
C62 C61 P3 119.5(3) . . ?
C63 C62 C61 120.0(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.8(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 120.1(4) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C71 C76 118.9(3) . . ?
C72 C71 P3 119.7(2) . . ?
C76 C71 P3 121.4(3) . . ?
C71 C72 C73 120.9(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.1(4) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C82 C81 C86 119.2(3) . . ?
C82 C81 P4 119.7(2) . . ?
C86 C81 P4 121.0(3) . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.7(4) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 120.4(4) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C81 120.0(4) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C96 C91 C92 118.4(3) . . ?
C96 C91 P4 122.1(3) . . ?
C92 C91 P4 119.3(3) . . ?
C91 C92 C93 121.1(4) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 119.7(4) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 119.9(4) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.2(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C96 C95 120.6(4) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C98 C97 P4 108.4(2) . . ?
C98 C97 H97A 110.0 . . ?
P4 C97 H97A 110.0 . . ?
C98 C97 H97B 110.0 . . ?
P4 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C97 C98 P3 109.5(2) . . ?
C97 C98 H98A 109.8 . . ?
P3 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
P3 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
C102 C101 C106 120.4(3) . . ?
C102 C101 S3 121.3(2) . . ?
C106 C101 S3 118.3(2) . . ?
C101 C102 C103 120.6(3) . . ?
C101 C102 S4 121.4(2) . . ?
C103 C102 S4 118.0(3) . . ?
C104 C103 C102 117.7(3) . . ?
C104 C103 H103 121.1 . . ?
C102 C103 H103 121.1 . . ?
C103 C104 C105 122.1(3) . . ?
C103 C104 N4 130.9(3) . . ?
C105 C104 N4 107.0(3) . . ?
C106 C105 C104 121.2(3) . . ?
C106 C105 N3 132.1(3) . . ?
C104 C105 N3 106.7(3) . . ?
C105 C106 C101 117.9(3) . . ?
C105 C106 H106 121.0 . . ?
C101 C106 H106 121.0 . . ?
O2 C107 N3 126.9(4) . . ?
O2 C107 N4 126.5(4) . . ?
N3 C107 N4 106.6(3) . . ?
N4 C108 H10A 109.5 . . ?
N4 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
N4 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
N3 C109 H10D 109.5 . . ?
N3 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
N3 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
Cl2S C1S Cl1S 112.2(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl4S C2SA Cl3S 117.2(16) . . ?
Cl4S C2SA H2S1 108.0 . . ?
Cl3S C2SA H2S1 108.0 . . ?
Cl4S C2SA H2S2 108.0 . . ?
Cl3S C2SA H2S2 108.0 . . ?
H2S1 C2SA H2S2 107.2 . . ?
Cl3S C2SB Cl5S 113.8(19) . . ?
Cl3S C2SB H2S3 108.8 . . ?
Cl5S C2SB H2S3 108.8 . . ?
Cl3S C2SB H2S4 108.8 . . ?
Cl5S C2SB H2S4 108.8 . . ?
H2S3 C2SB H2S4 107.7 . . ?

_refine_diff_density_max         1.293
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_JW018_2019_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1972251'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H46 Fe Na O5 P2 Pd S2, C24 H20 B, 3 ( C H2 Cl2)'
_chemical_formula_sum            'C75 H72 B Cl6 Fe Na O5 P2 Pd S2'
_chemical_formula_weight         1588.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.640(7)
_cell_length_b                   17.432(7)
_cell_length_c                   22.044(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.523(5)
_cell_angle_gamma                90
_cell_volume                     7101(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9492
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2016/2 Bruker AXS Madison WI USA
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75252
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         26.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14432
_reflns_number_gt                12069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Data were collected on a Bruker SMART APEX with CCD area detector. Data
were reprocessed using APEX3 for publication purposes and re-refined using 
SHELXL-2017. The initial solution in P-1 with Z'=2 was examined
using ADDSYM in PLATON and subsequently refined in the P(1)/c space
group with Z'=1.Three lattice CH2Cl2 solvent molecules were located during 
refinement, two were disordered, Both 1,2- and 1.3-distance restraints were
applied for C-Cl and Cl...Cl contacts with additional restraint on Uij.
Although not ideally well-behaved they were included in the refinmenet 
as they were sufficiently well resolved, rather than treating them with 
SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+24.4864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14432
_refine_ls_number_parameters     864
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36756(2) 0.79304(2) 0.51442(2) 0.01595(8) Uani 1 1 d . . . . .
Fe1 Fe 0.17848(3) 0.91518(3) 0.54492(3) 0.02311(14) Uani 1 1 d . . . . .
S11 S 0.47476(5) 0.75475(5) 0.56870(4) 0.0197(2) Uani 1 1 d . . . . .
S12 S 0.37676(5) 0.69121(5) 0.44872(4) 0.01866(19) Uani 1 1 d . . . . .
P11 P 0.35418(5) 0.87768(6) 0.59255(4) 0.0176(2) Uani 1 1 d . . . . .
P12 P 0.28155(5) 0.84830(6) 0.44123(4) 0.0206(2) Uani 1 1 d . . . . .
O11 O 0.57998(14) 0.49243(15) 0.43498(11) 0.0188(5) Uani 1 1 d . . . . .
O12 O 0.67010(15) 0.42492(15) 0.36921(13) 0.0241(6) Uani 1 1 d . . . . .
O13 O 0.79657(16) 0.3780(2) 0.43864(15) 0.0381(8) Uani 1 1 d . . . . .
O14 O 0.79541(16) 0.49616(19) 0.52316(14) 0.0335(7) Uani 1 1 d . . . . .
O15 O 0.65898(15) 0.54439(16) 0.52955(13) 0.0268(6) Uani 1 1 d . . . . .
Na1 Na 0.68744(8) 0.42932(9) 0.48119(7) 0.0245(3) Uani 1 1 d . . . . .
C71 C 0.2615(2) 0.8806(2) 0.60629(17) 0.0204(8) Uani 1 1 d . . . . .
C72 C 0.2223(2) 0.9407(2) 0.63231(18) 0.0252(8) Uani 1 1 d . . . . .
H72 H 0.241651 0.988663 0.646862 0.030 Uiso 1 1 calc R U . . .
C73 C 0.1500(2) 0.9161(3) 0.6325(2) 0.0306(10) Uani 1 1 d . . . . .
H73 H 0.112488 0.944847 0.647101 0.037 Uiso 1 1 calc R U . . .
C74 C 0.1430(2) 0.8412(3) 0.6073(2) 0.0319(10) Uani 1 1 d . . . . .
H74 H 0.100012 0.811225 0.602081 0.038 Uiso 1 1 calc R U . . .
C75 C 0.2110(2) 0.8188(2) 0.59126(18) 0.0258(9) Uani 1 1 d . . . . .
H75 H 0.221588 0.771060 0.573586 0.031 Uiso 1 1 calc R U . . .
C81 C 0.2099(2) 0.9116(2) 0.46011(18) 0.0246(9) Uani 1 1 d . . . . .
C82 C 0.2166(2) 0.9881(2) 0.48442(19) 0.0293(9) Uani 1 1 d . . . . .
H82 H 0.259958 1.017255 0.491587 0.035 Uiso 1 1 calc R U . . .
C83 C 0.1469(3) 1.0122(3) 0.4958(2) 0.0338(10) Uani 1 1 d . . . . .
H83 H 0.135518 1.060555 0.511963 0.041 Uiso 1 1 calc R U . . .
C84 C 0.0974(2) 0.9526(3) 0.4793(2) 0.0354(11) Uani 1 1 d . . . . .
H84 H 0.047044 0.953880 0.482367 0.042 Uiso 1 1 calc R U . . .
C85 C 0.1353(2) 0.8902(3) 0.45723(19) 0.0300(9) Uani 1 1 d . . . . .
H85 H 0.114797 0.842574 0.443010 0.036 Uiso 1 1 calc R U . . .
C61 C 0.3820(2) 0.9752(2) 0.57825(17) 0.0191(8) Uani 1 1 d . . . . .
C62 C 0.3774(2) 1.0343(2) 0.61988(18) 0.0242(8) Uani 1 1 d . . . . .
H62 H 0.361360 1.023931 0.658211 0.029 Uiso 1 1 calc R U . . .
C63 C 0.3962(2) 1.1084(2) 0.6056(2) 0.0289(9) Uani 1 1 d . . . . .
H63 H 0.392144 1.148675 0.633941 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4210(2) 1.1244(2) 0.5502(2) 0.0290(9) Uani 1 1 d . . . . .
H64 H 0.433320 1.175398 0.540456 0.035 Uiso 1 1 calc R U . . .
C65 C 0.4276(2) 1.0657(2) 0.50949(19) 0.0269(9) Uani 1 1 d . . . . .
H65 H 0.444950 1.076319 0.471725 0.032 Uiso 1 1 calc R U . . .
C66 C 0.4089(2) 0.9908(2) 0.52328(18) 0.0231(8) Uani 1 1 d . . . . .
H66 H 0.414503 0.950438 0.495337 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4012(2) 0.8537(2) 0.66836(17) 0.0205(8) Uani 1 1 d . . . . .
C52 C 0.3645(2) 0.8201(2) 0.71243(18) 0.0252(8) Uani 1 1 d . . . . .
H52 H 0.313775 0.811805 0.703851 0.030 Uiso 1 1 calc R U . . .
C53 C 0.4005(3) 0.7986(2) 0.7683(2) 0.0327(10) Uani 1 1 d . . . . .
H53 H 0.374676 0.776012 0.798160 0.039 Uiso 1 1 calc R U . . .
C54 C 0.4745(3) 0.8098(3) 0.7811(2) 0.0333(10) Uani 1 1 d . . . . .
H54 H 0.499544 0.794397 0.819442 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5117(2) 0.8434(2) 0.7379(2) 0.0301(9) Uani 1 1 d . . . . .
H55 H 0.562467 0.851301 0.746718 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4756(2) 0.8657(2) 0.68167(18) 0.0239(8) Uani 1 1 d . . . . .
H56 H 0.501505 0.889072 0.652224 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3310(2) 0.9047(2) 0.39018(18) 0.0247(8) Uani 1 1 d . . . . .
C36 C 0.3113(3) 0.9772(3) 0.3687(2) 0.0401(12) Uani 1 1 d . . . . .
H36 H 0.271200 1.002308 0.382569 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3494(3) 1.0136(3) 0.3270(2) 0.0507(14) Uani 1 1 d . . . . .
H35 H 0.335564 1.063656 0.312946 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4067(3) 0.9784(3) 0.3061(2) 0.0403(12) Uani 1 1 d . . . . .
H34 H 0.431677 1.002947 0.276579 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4277(3) 0.9079(3) 0.3277(2) 0.0357(10) Uani 1 1 d . . . . .
H33 H 0.467711 0.883227 0.313352 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3914(2) 0.8716(2) 0.37070(18) 0.0265(9) Uani 1 1 d . . . . .
H32 H 0.408174 0.823440 0.386934 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2321(2) 0.7805(2) 0.38803(18) 0.0248(9) Uani 1 1 d . . . . .
C46 C 0.2061(3) 0.7134(3) 0.4095(2) 0.0337(10) Uani 1 1 d . . . . .
H46 H 0.211845 0.703823 0.452299 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1714(3) 0.6592(3) 0.3697(2) 0.0440(12) Uani 1 1 d . . . . .
H45 H 0.153404 0.613147 0.385082 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1634(3) 0.6730(3) 0.3076(2) 0.0453(13) Uani 1 1 d . . . . .
H44 H 0.140441 0.635996 0.279955 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1885(3) 0.7400(4) 0.2855(2) 0.0447(13) Uani 1 1 d . . . . .
H43 H 0.182258 0.749464 0.242685 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2228(2) 0.7938(3) 0.3251(2) 0.0355(11) Uani 1 1 d . . . . .
H42 H 0.240044 0.840121 0.309447 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5042(2) 0.6779(2) 0.52616(16) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.4629(2) 0.6515(2) 0.47365(16) 0.0169(7) Uani 1 1 d . . . . .
C13 C 0.4868(2) 0.5896(2) 0.44140(17) 0.0185(7) Uani 1 1 d . . . . .
H13 H 0.458260 0.571186 0.405474 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5521(2) 0.5554(2) 0.46212(16) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.5947(2) 0.5827(2) 0.51482(17) 0.0189(7) Uani 1 1 d . . . . .
C16 C 0.5704(2) 0.6428(2) 0.54713(17) 0.0192(8) Uani 1 1 d . . . . .
H16 H 0.598506 0.660372 0.583557 0.023 Uiso 1 1 calc R U . . .
C24 C 0.7169(2) 0.5804(3) 0.56875(19) 0.0285(9) Uani 1 1 d . . . . .
H24A H 0.723377 0.554933 0.609248 0.034 Uiso 1 1 calc R U . . .
H24B H 0.705273 0.635045 0.574728 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7847(3) 0.5741(3) 0.5400(3) 0.0416(12) Uani 1 1 d . . . . .
H23A H 0.781254 0.607165 0.503242 0.050 Uiso 1 1 calc R U . . .
H23B H 0.826351 0.591603 0.569177 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8535(3) 0.4900(3) 0.4882(3) 0.0455(13) Uani 1 1 d . . . . .
H22A H 0.898636 0.508801 0.512225 0.055 Uiso 1 1 calc R U . . .
H22B H 0.843609 0.521627 0.450715 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8620(3) 0.4075(4) 0.4712(3) 0.0497(14) Uani 1 1 d . . . . .
H21A H 0.901505 0.402848 0.445520 0.060 Uiso 1 1 calc R U . . .
H21B H 0.875420 0.376885 0.508831 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7908(3) 0.3857(3) 0.3736(2) 0.0402(12) Uani 1 1 d . . . . .
H20A H 0.824393 0.349678 0.356963 0.048 Uiso 1 1 calc R U . . .
H20B H 0.803597 0.438565 0.362602 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7146(2) 0.3682(3) 0.3474(2) 0.0320(10) Uani 1 1 d . . . . .
H19A H 0.709582 0.369319 0.302101 0.038 Uiso 1 1 calc R U . . .
H19B H 0.700640 0.316610 0.360461 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5946(2) 0.4102(2) 0.35279(18) 0.0242(8) Uani 1 1 d . . . . .
H18A H 0.580455 0.363223 0.373472 0.029 Uiso 1 1 calc R U . . .
H18B H 0.583606 0.402741 0.308023 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5541(2) 0.4782(2) 0.37246(17) 0.0252(9) Uani 1 1 d . . . . .
H17A H 0.562425 0.523514 0.347266 0.030 Uiso 1 1 calc R U . . .
H17B H 0.501496 0.467288 0.367523 0.030 Uiso 1 1 calc R U . . .
B1 B 0.7767(2) 0.7076(2) 0.74900(19) 0.0173(8) Uani 1 1 d . . . . .
C121 C 0.7478(2) 0.7686(2) 0.79655(17) 0.0200(8) Uani 1 1 d . . . . .
C126 C 0.7284(2) 0.7447(2) 0.85311(18) 0.0259(9) Uani 1 1 d . . . . .
H126 H 0.731546 0.691736 0.863145 0.031 Uiso 1 1 calc R U . . .
C125 C 0.7052(2) 0.7951(3) 0.8946(2) 0.0331(10) Uani 1 1 d . . . . .
H125 H 0.692150 0.776437 0.932174 0.040 Uiso 1 1 calc R U . . .
C124 C 0.7007(3) 0.8733(3) 0.8817(2) 0.0358(11) Uani 1 1 d . . . . .
H124 H 0.683915 0.908079 0.909827 0.043 Uiso 1 1 calc R U . . .
C123 C 0.7207(3) 0.8992(3) 0.8279(2) 0.0380(11) Uani 1 1 d . . . . .
H123 H 0.718304 0.952406 0.818610 0.046 Uiso 1 1 calc R U . . .
C122 C 0.7447(3) 0.8477(2) 0.7866(2) 0.0310(10) Uani 1 1 d . . . . .
H122 H 0.759570 0.867264 0.749992 0.037 Uiso 1 1 calc R U . . .
C111 C 0.8607(2) 0.6910(2) 0.77652(17) 0.0221(8) Uani 1 1 d . . . . .
C116 C 0.9137(2) 0.7452(3) 0.7684(2) 0.0339(10) Uani 1 1 d . . . . .
H116 H 0.899636 0.789819 0.745156 0.041 Uiso 1 1 calc R U . . .
C115 C 0.9864(3) 0.7373(4) 0.7925(2) 0.0453(13) Uani 1 1 d . . . . .
H115 H 1.020539 0.775731 0.785693 0.054 Uiso 1 1 calc R U . . .
C114 C 1.0079(3) 0.6731(4) 0.8263(2) 0.0465(14) Uani 1 1 d . . . . .
H114 H 1.057528 0.665718 0.841372 0.056 Uiso 1 1 calc R U . . .
C113 C 0.9572(3) 0.6194(3) 0.8383(2) 0.0411(12) Uani 1 1 d . . . . .
H113 H 0.971515 0.576219 0.863224 0.049 Uiso 1 1 calc R U . . .
C112 C 0.8849(2) 0.6287(3) 0.8137(2) 0.0305(9) Uani 1 1 d . . . . .
H112 H 0.850730 0.591249 0.822516 0.037 Uiso 1 1 calc R U . . .
C101 C 0.7676(2) 0.7437(2) 0.67897(17) 0.0201(8) Uani 1 1 d . . . . .
C106 C 0.7029(2) 0.7776(2) 0.6535(2) 0.0291(9) Uani 1 1 d . . . . .
H106 H 0.664771 0.781285 0.678024 0.035 Uiso 1 1 calc R U . . .
C105 C 0.6909(3) 0.8063(3) 0.5944(2) 0.0351(10) Uani 1 1 d . . . . .
H105 H 0.645308 0.828070 0.579348 0.042 Uiso 1 1 calc R U . . .
C104 C 0.7450(3) 0.8033(3) 0.5576(2) 0.0360(11) Uani 1 1 d . . . . .
H104 H 0.738002 0.824285 0.517510 0.043 Uiso 1 1 calc R U . . .
C103 C 0.8093(3) 0.7693(3) 0.5801(2) 0.0368(11) Uani 1 1 d . . . . .
H103 H 0.846838 0.765582 0.554951 0.044 Uiso 1 1 calc R U . . .
C102 C 0.8203(2) 0.7400(2) 0.63944(19) 0.0278(9) Uani 1 1 d . . . . .
H102 H 0.865408 0.716576 0.653563 0.033 Uiso 1 1 calc R U . . .
C131 C 0.7243(2) 0.6306(2) 0.74174(16) 0.0194(8) Uani 1 1 d . . . . .
C132 C 0.7481(2) 0.5571(2) 0.72839(18) 0.0240(8) Uani 1 1 d . . . . .
H132 H 0.798263 0.548800 0.727187 0.029 Uiso 1 1 calc R U . . .
C133 C 0.7003(2) 0.4958(2) 0.71680(18) 0.0278(9) Uani 1 1 d . . . . .
H133 H 0.718712 0.446484 0.708935 0.033 Uiso 1 1 calc R U . . .
C134 C 0.6273(2) 0.5054(3) 0.71653(18) 0.0290(9) Uani 1 1 d . . . . .
H134 H 0.595001 0.463468 0.708132 0.035 Uiso 1 1 calc R U . . .
C135 C 0.6018(2) 0.5776(3) 0.72881(18) 0.0274(9) Uani 1 1 d . . . . .
H135 H 0.551341 0.585529 0.728535 0.033 Uiso 1 1 calc R U . . .
C136 C 0.6492(2) 0.6386(2) 0.74149(17) 0.0232(8) Uani 1 1 d . . . . .
H136 H 0.630371 0.687349 0.750295 0.028 Uiso 1 1 calc R U . . .
Cl2 Cl 0.97094(12) 0.72190(16) 0.98547(8) 0.0960(7) Uani 1 1 d D U . . .
C1A C 0.9201(3) 0.7811(3) 0.9316(3) 0.0677(17) Uani 0.95 1 d D U P A 1
H1A1 H 0.910901 0.753440 0.892107 0.081 Uiso 0.95 1 calc R U P A 1
H1A2 H 0.872697 0.791706 0.945530 0.081 Uiso 0.95 1 calc R U P A 1
Cl1A Cl 0.96304(12) 0.86829(13) 0.92015(14) 0.1019(8) Uani 0.95 1 d D U P A 1
C1B C 0.948(6) 0.8177(16) 0.9788(17) 0.0677(17) Uani 0.05 1 d D U P A 2
H1B1 H 0.991131 0.849103 0.993551 0.081 Uiso 0.05 1 calc R U P A 2
H1B2 H 0.910334 0.828892 1.005211 0.081 Uiso 0.05 1 calc R U P A 2
Cl1B Cl 0.916(2) 0.8440(18) 0.9043(17) 0.1019(8) Uani 0.05 1 d D U P A 2
Cl3 Cl 0.13259(13) 0.49760(17) 0.77540(14) 0.1204(9) Uani 1 1 d D . . . .
C2A C 0.0782(7) 0.4422(9) 0.7735(7) 0.0649(14) Uani 0.36 1 d D . P B 1
H2A1 H 0.101028 0.395431 0.759116 0.078 Uiso 0.36 1 calc R U P B 1
H2A2 H 0.042308 0.458526 0.738791 0.078 Uiso 0.36 1 calc R U P B 1
Cl4A Cl 0.0275(6) 0.4091(10) 0.8250(6) 0.0898(16) Uani 0.36 1 d D U P B 1
C2B C 0.1216(4) 0.4377(6) 0.8369(4) 0.0649(14) Uani 0.64 1 d D . P B 2
H2B1 H 0.154235 0.393224 0.834564 0.078 Uiso 0.64 1 calc R U P B 2
H2B2 H 0.140009 0.466005 0.874714 0.078 Uiso 0.64 1 calc R U P B 2
Cl4B Cl 0.0387(3) 0.4018(5) 0.8471(3) 0.0898(16) Uani 0.64 1 d D U P B 2
C3 C 0.9807(4) 0.5933(4) 0.6827(3) 0.072(2) Uani 1 1 d . . . . .
H3A H 1.026313 0.585566 0.710460 0.086 Uiso 1 1 calc R U . . .
H3B H 0.945604 0.618082 0.706482 0.086 Uiso 1 1 calc R U . . .
Cl5 Cl 0.9476(2) 0.50611(19) 0.65748(15) 0.1536(13) Uani 1 1 d . . . . .
Cl6 Cl 0.99743(13) 0.65493(18) 0.62318(12) 0.1164(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
Pd1 S11 2.2902(12) . ?
Pd1 P11 2.3060(12) . ?
Pd1 S12 2.3115(11) . ?
Pd1 P12 2.3288(11) . ?
Fe1 C71 2.010(4) . ?
Fe1 C75 2.018(4) . ?
Fe1 C81 2.032(4) . ?
Fe1 C82 2.036(5) . ?
Fe1 C72 2.040(4) . ?
Fe1 C85 2.041(4) . ?
Fe1 C83 2.052(5) . ?
Fe1 C84 2.057(4) . ?
Fe1 C74 2.057(5) . ?
Fe1 C73 2.069(4) . ?
S11 C11 1.763(4) . ?
S12 C12 1.769(4) . ?
S12 Na1 2.953(2) 3_666 ?
P11 C71 1.793(4) . ?
P11 C61 1.817(4) . ?
P11 C51 1.831(4) . ?
P12 C81 1.821(4) . ?
P12 C41 1.827(4) . ?
P12 C31 1.832(4) . ?
O11 C14 1.383(4) . ?
O11 C17 1.421(4) . ?
O11 Na1 2.393(3) . ?
O12 C19 1.416(5) . ?
O12 C18 1.429(5) . ?
O12 Na1 2.448(3) . ?
O13 C21 1.428(6) . ?
O13 C20 1.431(6) . ?
O13 Na1 2.513(3) . ?
O14 C22 1.413(5) . ?
O14 C23 1.429(6) . ?
O14 Na1 2.404(3) . ?
O15 C15 1.372(5) . ?
O15 C24 1.436(5) . ?
O15 Na1 2.364(3) . ?
C71 C72 1.438(5) . ?
C71 C75 1.441(6) . ?
C72 C73 1.415(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.418(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.416(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C81 C85 1.434(6) . ?
C81 C82 1.436(6) . ?
C82 C83 1.420(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.416(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C61 C62 1.390(5) . ?
C61 C66 1.398(5) . ?
C62 C63 1.385(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C51 C52 1.390(6) . ?
C51 C56 1.395(6) . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C31 C32 1.381(6) . ?
C31 C36 1.383(6) . ?
C36 C35 1.387(7) . ?
C36 H36 0.9500 . ?
C35 C34 1.364(8) . ?
C35 H35 0.9500 . ?
C34 C33 1.357(7) . ?
C34 H34 0.9500 . ?
C33 C32 1.388(6) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C41 C46 1.375(7) . ?
C41 C42 1.395(6) . ?
C46 C45 1.389(7) . ?
C46 H46 0.9500 . ?
C45 C44 1.379(7) . ?
C45 H45 0.9500 . ?
C44 C43 1.370(8) . ?
C44 H44 0.9500 . ?
C43 C42 1.380(7) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C11 C12 1.383(5) . ?
C11 C16 1.402(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C15 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C24 C23 1.490(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.499(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.492(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.500(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
B1 C111 1.629(6) . ?
B1 C121 1.634(6) . ?
B1 C131 1.655(6) . ?
B1 C101 1.656(5) . ?
C121 C122 1.396(6) . ?
C121 C126 1.406(5) . ?
C126 C125 1.379(6) . ?
C126 H126 0.9500 . ?
C125 C124 1.392(7) . ?
C125 H125 0.9500 . ?
C124 C123 1.366(7) . ?
C124 H124 0.9500 . ?
C123 C122 1.393(6) . ?
C123 H123 0.9500 . ?
C122 H122 0.9500 . ?
C111 C116 1.396(6) . ?
C111 C112 1.398(6) . ?
C116 C115 1.395(6) . ?
C116 H116 0.9500 . ?
C115 C114 1.374(8) . ?
C115 H115 0.9500 . ?
C114 C113 1.380(8) . ?
C114 H114 0.9500 . ?
C113 C112 1.395(6) . ?
C113 H113 0.9500 . ?
C112 H112 0.9500 . ?
C101 C106 1.395(6) . ?
C101 C102 1.396(6) . ?
C106 C105 1.384(6) . ?
C106 H106 0.9500 . ?
C105 C104 1.377(7) . ?
C105 H105 0.9500 . ?
C104 C103 1.370(7) . ?
C104 H104 0.9500 . ?
C103 C102 1.394(6) . ?
C103 H103 0.9500 . ?
C102 H102 0.9500 . ?
C131 C132 1.399(6) . ?
C131 C136 1.405(6) . ?
C132 C133 1.393(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.370(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.386(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.387(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
Cl2 C1B 1.726(10) . ?
Cl2 C1A 1.754(6) . ?
C1A Cl1A 1.752(6) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B Cl1B 1.733(9) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
Cl3 C2A 1.397(13) . ?
Cl3 C2B 1.745(9) . ?
C2A Cl4A 1.672(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2B Cl4B 1.709(9) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3 Cl5 1.706(8) . ?
C3 Cl6 1.754(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S11 Pd1 P11 88.19(4) . . ?
S11 Pd1 S12 88.41(4) . . ?
P11 Pd1 S12 169.56(4) . . ?
S11 Pd1 P12 163.14(4) . . ?
P11 Pd1 P12 96.94(4) . . ?
S12 Pd1 P12 89.11(4) . . ?
C71 Fe1 C75 41.93(16) . . ?
C71 Fe1 C81 108.69(16) . . ?
C75 Fe1 C81 109.64(16) . . ?
C71 Fe1 C82 108.87(17) . . ?
C75 Fe1 C82 138.02(17) . . ?
C81 Fe1 C82 41.35(17) . . ?
C71 Fe1 C72 41.58(15) . . ?
C75 Fe1 C72 69.33(17) . . ?
C81 Fe1 C72 138.34(17) . . ?
C82 Fe1 C72 110.57(18) . . ?
C71 Fe1 C85 138.34(16) . . ?
C75 Fe1 C85 110.91(18) . . ?
C81 Fe1 C85 41.22(17) . . ?
C82 Fe1 C85 68.97(19) . . ?
C72 Fe1 C85 179.5(2) . . ?
C71 Fe1 C83 138.12(18) . . ?
C75 Fe1 C83 178.40(17) . . ?
C81 Fe1 C83 68.77(17) . . ?
C82 Fe1 C83 40.66(17) . . ?
C72 Fe1 C83 111.73(18) . . ?
C85 Fe1 C83 68.02(19) . . ?
C71 Fe1 C84 177.00(18) . . ?
C75 Fe1 C84 139.85(19) . . ?
C81 Fe1 C84 68.69(17) . . ?
C82 Fe1 C84 68.23(19) . . ?
C72 Fe1 C84 139.60(17) . . ?
C85 Fe1 C84 40.44(17) . . ?
C83 Fe1 C84 40.0(2) . . ?
C71 Fe1 C74 69.45(17) . . ?
C75 Fe1 C74 40.64(17) . . ?
C81 Fe1 C74 138.80(18) . . ?
C82 Fe1 C74 178.32(19) . . ?
C72 Fe1 C74 68.26(18) . . ?
C85 Fe1 C74 112.20(19) . . ?
C83 Fe1 C74 140.71(18) . . ?
C84 Fe1 C74 113.4(2) . . ?
C71 Fe1 C73 69.08(16) . . ?
C75 Fe1 C73 68.32(17) . . ?
C81 Fe1 C73 177.68(17) . . ?
C82 Fe1 C73 139.55(18) . . ?
C72 Fe1 C73 40.28(17) . . ?
C85 Fe1 C73 140.17(18) . . ?
C83 Fe1 C73 113.27(18) . . ?
C84 Fe1 C73 113.55(18) . . ?
C74 Fe1 C73 40.21(18) . . ?
C11 S11 Pd1 104.75(13) . . ?
C12 S12 Pd1 104.18(13) . . ?
C12 S12 Na1 88.41(12) . 3_666 ?
Pd1 S12 Na1 98.64(5) . 3_666 ?
C71 P11 C61 107.78(18) . . ?
C71 P11 C51 102.08(18) . . ?
C61 P11 C51 104.98(18) . . ?
C71 P11 Pd1 110.20(13) . . ?
C61 P11 Pd1 114.08(13) . . ?
C51 P11 Pd1 116.73(12) . . ?
C81 P12 C41 102.41(19) . . ?
C81 P12 C31 105.0(2) . . ?
C41 P12 C31 101.84(19) . . ?
C81 P12 Pd1 123.43(13) . . ?
C41 P12 Pd1 114.89(14) . . ?
C31 P12 Pd1 106.93(14) . . ?
C14 O11 C17 117.3(3) . . ?
C14 O11 Na1 121.5(2) . . ?
C17 O11 Na1 119.5(2) . . ?
C19 O12 C18 113.0(3) . . ?
C19 O12 Na1 111.0(2) . . ?
C18 O12 Na1 104.9(2) . . ?
C21 O13 C20 114.7(4) . . ?
C21 O13 Na1 111.3(3) . . ?
C20 O13 Na1 112.5(3) . . ?
C22 O14 C23 110.9(4) . . ?
C22 O14 Na1 114.6(3) . . ?
C23 O14 Na1 115.0(3) . . ?
C15 O15 C24 119.6(3) . . ?
C15 O15 Na1 123.1(2) . . ?
C24 O15 Na1 116.5(2) . . ?
O15 Na1 O11 64.99(10) . . ?
O15 Na1 O14 68.97(11) . . ?
O11 Na1 O14 123.58(12) . . ?
O15 Na1 O12 118.25(11) . . ?
O11 Na1 O12 65.95(9) . . ?
O14 Na1 O12 113.36(12) . . ?
O15 Na1 O13 135.28(13) . . ?
O11 Na1 O13 132.69(12) . . ?
O14 Na1 O13 68.80(11) . . ?
O12 Na1 O13 67.61(11) . . ?
O15 Na1 S12 103.74(10) . 3_666 ?
O11 Na1 S12 100.13(9) . 3_666 ?
O14 Na1 S12 121.33(10) . 3_666 ?
O12 Na1 S12 119.75(9) . 3_666 ?
O13 Na1 S12 110.20(10) . 3_666 ?
C72 C71 C75 106.6(3) . . ?
C72 C71 P11 129.7(3) . . ?
C75 C71 P11 123.7(3) . . ?
C72 C71 Fe1 70.4(2) . . ?
C75 C71 Fe1 69.3(2) . . ?
P11 C71 Fe1 124.7(2) . . ?
C73 C72 C71 108.3(4) . . ?
C73 C72 Fe1 70.9(2) . . ?
C71 C72 Fe1 68.1(2) . . ?
C73 C72 H72 125.8 . . ?
C71 C72 H72 125.8 . . ?
Fe1 C72 H72 126.7 . . ?
C72 C73 C74 108.5(4) . . ?
C72 C73 Fe1 68.8(2) . . ?
C74 C73 Fe1 69.5(2) . . ?
C72 C73 H73 125.8 . . ?
C74 C73 H73 125.8 . . ?
Fe1 C73 H73 127.6 . . ?
C75 C74 C73 108.2(4) . . ?
C75 C74 Fe1 68.2(2) . . ?
C73 C74 Fe1 70.3(3) . . ?
C75 C74 H74 125.9 . . ?
C73 C74 H74 125.9 . . ?
Fe1 C74 H74 127.1 . . ?
C74 C75 C71 108.4(4) . . ?
C74 C75 Fe1 71.2(3) . . ?
C71 C75 Fe1 68.7(2) . . ?
C74 C75 H75 125.8 . . ?
C71 C75 H75 125.8 . . ?
Fe1 C75 H75 125.9 . . ?
C85 C81 C82 107.1(4) . . ?
C85 C81 P12 124.7(3) . . ?
C82 C81 P12 128.1(3) . . ?
C85 C81 Fe1 69.7(2) . . ?
C82 C81 Fe1 69.5(2) . . ?
P12 C81 Fe1 122.5(2) . . ?
C83 C82 C81 107.7(4) . . ?
C83 C82 Fe1 70.3(3) . . ?
C81 C82 Fe1 69.2(2) . . ?
C83 C82 H82 126.2 . . ?
C81 C82 H82 126.2 . . ?
Fe1 C82 H82 126.0 . . ?
C84 C83 C82 108.7(4) . . ?
C84 C83 Fe1 70.2(3) . . ?
C82 C83 Fe1 69.1(2) . . ?
C84 C83 H83 125.7 . . ?
C82 C83 H83 125.7 . . ?
Fe1 C83 H83 126.6 . . ?
C83 C84 C85 108.5(4) . . ?
C83 C84 Fe1 69.8(3) . . ?
C85 C84 Fe1 69.2(2) . . ?
C83 C84 H84 125.8 . . ?
C85 C84 H84 125.8 . . ?
Fe1 C84 H84 126.8 . . ?
C84 C85 C81 108.1(4) . . ?
C84 C85 Fe1 70.4(2) . . ?
C81 C85 Fe1 69.1(2) . . ?
C84 C85 H85 126.0 . . ?
C81 C85 H85 126.0 . . ?
Fe1 C85 H85 126.2 . . ?
C62 C61 C66 119.2(4) . . ?
C62 C61 P11 122.4(3) . . ?
C66 C61 P11 118.4(3) . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.7(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.9(4) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C52 C51 C56 118.9(4) . . ?
C52 C51 P11 120.9(3) . . ?
C56 C51 P11 120.1(3) . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C32 C31 C36 117.8(4) . . ?
C32 C31 P12 117.6(3) . . ?
C36 C31 P12 124.6(3) . . ?
C31 C36 C35 120.6(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C46 C41 C42 118.7(4) . . ?
C46 C41 P12 120.1(3) . . ?
C42 C41 P12 121.1(4) . . ?
C41 C46 C45 121.1(4) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C44 C45 C46 119.3(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 S11 121.4(3) . . ?
C16 C11 S11 118.6(3) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 S12 120.8(3) . . ?
C13 C12 S12 118.8(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 O11 124.5(3) . . ?
C13 C14 C15 120.5(3) . . ?
O11 C14 C15 115.0(3) . . ?
O15 C15 C16 125.7(3) . . ?
O15 C15 C14 114.4(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O15 C24 C23 108.9(3) . . ?
O15 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O15 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O14 C23 C24 109.7(4) . . ?
O14 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O14 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O14 C22 C21 108.8(4) . . ?
O14 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O14 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O13 C21 C22 111.1(4) . . ?
O13 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O13 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O13 C20 C19 108.2(4) . . ?
O13 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O13 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O12 C19 C20 107.2(4) . . ?
O12 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O12 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O12 C18 C17 107.6(3) . . ?
O12 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O12 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O11 C17 C18 107.3(3) . . ?
O11 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O11 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C111 B1 C121 105.0(3) . . ?
C111 B1 C131 114.7(3) . . ?
C121 B1 C131 110.5(3) . . ?
C111 B1 C101 113.0(3) . . ?
C121 B1 C101 110.4(3) . . ?
C131 B1 C101 103.4(3) . . ?
C122 C121 C126 115.0(4) . . ?
C122 C121 B1 123.5(3) . . ?
C126 C121 B1 121.4(3) . . ?
C125 C126 C121 122.7(4) . . ?
C125 C126 H126 118.7 . . ?
C121 C126 H126 118.7 . . ?
C126 C125 C124 120.2(4) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C123 C124 C125 119.1(4) . . ?
C123 C124 H124 120.5 . . ?
C125 C124 H124 120.5 . . ?
C124 C123 C122 120.1(4) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C123 C122 C121 122.9(4) . . ?
C123 C122 H122 118.5 . . ?
C121 C122 H122 118.5 . . ?
C116 C111 C112 114.8(4) . . ?
C116 C111 B1 119.7(4) . . ?
C112 C111 B1 125.2(4) . . ?
C115 C116 C111 123.6(5) . . ?
C115 C116 H116 118.2 . . ?
C111 C116 H116 118.2 . . ?
C114 C115 C116 119.1(5) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C115 C114 C113 119.8(4) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C113 C112 119.9(5) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C112 C111 122.6(4) . . ?
C113 C112 H112 118.7 . . ?
C111 C112 H112 118.7 . . ?
C106 C101 C102 114.2(4) . . ?
C106 C101 B1 121.0(3) . . ?
C102 C101 B1 124.7(4) . . ?
C105 C106 C101 123.8(4) . . ?
C105 C106 H106 118.1 . . ?
C101 C106 H106 118.1 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C103 C104 C105 118.5(4) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 H104 120.7 . . ?
C104 C103 C102 120.8(4) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C102 C101 122.7(4) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C132 C131 C136 115.7(4) . . ?
C132 C131 B1 124.3(3) . . ?
C136 C131 B1 119.6(3) . . ?
C133 C132 C131 121.9(4) . . ?
C133 C132 H132 119.1 . . ?
C131 C132 H132 119.1 . . ?
C134 C133 C132 121.2(4) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C133 C134 C135 118.4(4) . . ?
C133 C134 H134 120.8 . . ?
C135 C134 H134 120.8 . . ?
C134 C135 C136 120.6(4) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C135 C136 C131 122.2(4) . . ?
C135 C136 H136 118.9 . . ?
C131 C136 H136 118.9 . . ?
Cl1A C1A Cl2 113.0(3) . . ?
Cl1A C1A H1A1 109.0 . . ?
Cl2 C1A H1A1 109.0 . . ?
Cl1A C1A H1A2 109.0 . . ?
Cl2 C1A H1A2 109.0 . . ?
H1A1 C1A H1A2 107.8 . . ?
Cl2 C1B Cl1B 112.7(13) . . ?
Cl2 C1B H1B1 109.0 . . ?
Cl1B C1B H1B1 109.0 . . ?
Cl2 C1B H1B2 109.0 . . ?
Cl1B C1B H1B2 109.0 . . ?
H1B1 C1B H1B2 107.8 . . ?
Cl3 C2A Cl4A 133.7(12) . . ?
Cl3 C2A H2A1 103.8 . . ?
Cl4A C2A H2A1 103.8 . . ?
Cl3 C2A H2A2 103.8 . . ?
Cl4A C2A H2A2 103.8 . . ?
H2A1 C2A H2A2 105.4 . . ?
Cl4B C2B Cl3 121.4(5) . . ?
Cl4B C2B H2B1 107.0 . . ?
Cl3 C2B H2B1 107.0 . . ?
Cl4B C2B H2B2 107.0 . . ?
Cl3 C2B H2B2 107.0 . . ?
H2B1 C2B H2B2 106.7 . . ?
Cl5 C3 Cl6 113.2(4) . . ?
Cl5 C3 H3A 108.9 . . ?
Cl6 C3 H3A 108.9 . . ?
Cl5 C3 H3B 108.9 . . ?
Cl6 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?

_refine_diff_density_max         1.558
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_lw072_p21_n_a
_database_code_depnum_ccdc_archive 'CCDC 1972242'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 N2 O P2 Pt S2'
_chemical_formula_sum            'C35 H32 N2 O P2 Pt S2'
_chemical_formula_weight         817.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2809(5)
_cell_length_b                   16.2519(7)
_cell_length_c                   18.8916(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.946(2)
_cell_angle_gamma                90
_cell_volume                     3139.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            108432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5755
_reflns_number_total             7241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.130
_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)+(0.0108P)²+16.3723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0712
_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.a Secondary CH2 refined with riding coordinates:
 C00L(H00E,H00F), C00O(H00G,H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M),
 C00N(H00N), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00D), C017(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pt01 Pt 0.35583(2) 0.56898(2) 0.31105(2) 0.01796(6) Uani 1 1 d . . . . .
S002 S 0.13945(11) 0.57767(8) 0.33017(6) 0.0198(2) Uani 1 1 d . . . . .
P003 P 0.32031(12) 0.45077(7) 0.25042(6) 0.0179(3) Uani 1 1 d . . . . .
S004 S 0.39638(11) 0.68851(8) 0.37572(7) 0.0214(3) Uani 1 1 d . . . . .
P005 P 0.56452(11) 0.55601(8) 0.28600(6) 0.0178(3) Uani 1 1 d . . . . .
O006 O -0.1267(4) 0.9067(2) 0.5484(2) 0.0388(10) Uani 1 1 d . . . . .
C007 C 0.6260(5) 0.6422(3) 0.2382(3) 0.0226(11) Uani 1 1 d . . . . .
C008 C 0.5383(5) 0.6854(3) 0.1909(3) 0.0250(11) Uani 1 1 d . . . . .
H008 H 0.447891 0.671901 0.186738 0.030 Uiso 1 1 calc R . . . .
C009 C 0.1606(5) 0.4386(3) 0.2006(2) 0.0216(10) Uani 1 1 d . . . . .
N00A N 0.0719(4) 0.8696(3) 0.5076(2) 0.0284(10) Uani 1 1 d . . . . .
C00B C 0.6500(5) 0.5359(3) 0.4294(3) 0.0279(12) Uani 1 1 d . . . . .
H00B H 0.570020 0.561359 0.438158 0.033 Uiso 1 1 calc R . . . .
C00C C 0.2427(5) 0.7142(3) 0.4032(2) 0.0204(10) Uani 1 1 d . . . . .
C00D C 0.1320(5) 0.6670(3) 0.3828(2) 0.0195(10) Uani 1 1 d . . . . .
C00E C 0.6842(5) 0.5296(3) 0.3601(3) 0.0227(10) Uani 1 1 d . . . . .
C00F C 0.3526(5) 0.3598(3) 0.3059(3) 0.0222(10) Uani 1 1 d . . . . .
N00G N -0.1024(4) 0.7949(3) 0.4742(2) 0.0292(10) Uani 1 1 d . . . . .
C00H C 0.0634(5) 0.3912(3) 0.2266(3) 0.0294(12) Uani 1 1 d . . . . .
H00H H 0.082159 0.361195 0.269628 0.035 Uiso 1 1 calc R . . . .
C00I C 0.8036(5) 0.4940(3) 0.3485(3) 0.0241(11) Uani 1 1 d . . . . .
H00I H 0.828139 0.490081 0.301509 0.029 Uiso 1 1 calc R . . . .
C00J C 0.4222(5) 0.3700(3) 0.3729(3) 0.0251(11) Uani 1 1 d . . . . .
H00J H 0.444535 0.423845 0.389664 0.030 Uiso 1 1 calc R . . . .
C00K C 0.1572(6) 0.9286(3) 0.5462(3) 0.0338(12) Uani 1 1 d . . . . .
H00A H 0.218029 0.899678 0.581092 0.051 Uiso 1 1 calc GR . . . .
H00C H 0.104808 0.967514 0.570870 0.051 Uiso 1 1 calc GR . . . .
H00D H 0.206707 0.958493 0.512790 0.051 Uiso 1 1 calc GR . . . .
C00L C 0.4411(5) 0.4458(3) 0.1859(2) 0.0242(11) Uani 1 1 d . . . . .
H00E H 0.441877 0.390167 0.164524 0.029 Uiso 1 1 calc R . . . .
H00F H 0.419727 0.486313 0.147310 0.029 Uiso 1 1 calc R . . . .
C00M C 0.0094(5) 0.6889(3) 0.4039(3) 0.0229(11) Uani 1 1 d . . . . .
H00M H -0.066502 0.657176 0.389790 0.028 Uiso 1 1 calc R . . . .
C00N C 0.2342(5) 0.7850(3) 0.4460(3) 0.0241(11) Uani 1 1 d . . . . .
H00N H 0.309155 0.817584 0.460028 0.029 Uiso 1 1 calc R . . . .
C00O C 0.5748(5) 0.4653(3) 0.2263(3) 0.0237(11) Uani 1 1 d . . . . .
H00G H 0.638667 0.476839 0.191765 0.028 Uiso 1 1 calc R . . . .
H00K H 0.606242 0.416956 0.254972 0.028 Uiso 1 1 calc R . . . .
C00P C 0.0031(5) 0.7578(3) 0.4455(3) 0.0236(11) Uani 1 1 d . . . . .
C00Q C 0.7576(5) 0.6643(3) 0.2449(3) 0.0292(12) Uani 1 1 d . . . . .
H00Q H 0.818241 0.635338 0.277161 0.035 Uiso 1 1 calc R . . . .
C00R C 0.1317(5) 0.4842(3) 0.1389(3) 0.0275(12) Uani 1 1 d . . . . .
H00R H 0.196970 0.517377 0.120942 0.033 Uiso 1 1 calc R . . . .
C00S C 0.1142(5) 0.8049(3) 0.4664(3) 0.0233(11) Uani 1 1 d . . . . .
C00T C 0.3202(5) 0.2796(3) 0.2830(3) 0.0301(12) Uani 1 1 d . . . . .
H00T H 0.273685 0.271116 0.237496 0.036 Uiso 1 1 calc R . . . .
C00U C 0.3549(5) 0.2135(3) 0.3256(3) 0.0315(13) Uani 1 1 d . . . . .
H00U H 0.331693 0.159594 0.309502 0.038 Uiso 1 1 calc R . . . .
C00V C 0.8862(5) 0.4647(3) 0.4051(3) 0.0279(12) Uani 1 1 d . . . . .
H00V H 0.968378 0.441545 0.397289 0.034 Uiso 1 1 calc R . . . .
C00W C -0.0601(6) 0.8618(3) 0.5139(3) 0.0319(13) Uani 1 1 d . . . . .
C00X C -0.0888(5) 0.4330(4) 0.1289(3) 0.0353(13) Uani 1 1 d . . . . .
H00X H -0.174121 0.431067 0.104225 0.042 Uiso 1 1 calc R . . . .
C00Y C -0.0600(5) 0.3875(4) 0.1903(3) 0.0354(13) Uani 1 1 d . . . . .
H00Y H -0.125217 0.353733 0.207574 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.7334(5) 0.5048(4) 0.4855(3) 0.0349(13) Uani 1 1 d . . . . .
H00Z H 0.710026 0.508560 0.532751 0.042 Uiso 1 1 calc R . . . .
C010 C 0.8490(5) 0.4690(3) 0.4731(3) 0.0322(13) Uani 1 1 d . . . . .
H010 H 0.904396 0.446700 0.511778 0.039 Uiso 1 1 calc R . . . .
C011 C 0.0062(6) 0.4809(4) 0.1035(3) 0.0367(14) Uani 1 1 d . . . . .
H011 H -0.014002 0.512175 0.061357 0.044 Uiso 1 1 calc R . . . .
C012 C 0.5827(6) 0.7478(3) 0.1500(3) 0.0310(12) Uani 1 1 d . . . . .
H012 H 0.523081 0.776465 0.116979 0.037 Uiso 1 1 calc R . . . .
C013 C 0.8004(6) 0.7282(4) 0.2049(3) 0.0363(14) Uani 1 1 d . . . . .
H013 H 0.889856 0.743912 0.210575 0.044 Uiso 1 1 calc R . . . .
C014 C 0.4236(6) 0.2245(3) 0.3917(3) 0.0323(13) Uani 1 1 d . . . . .
H014 H 0.446392 0.178196 0.421078 0.039 Uiso 1 1 calc R . . . .
C015 C 0.4591(5) 0.3026(3) 0.4153(3) 0.0293(12) Uani 1 1 d . . . . .
H015 H 0.508405 0.310049 0.460203 0.035 Uiso 1 1 calc R . . . .
C016 C 0.7140(6) 0.7687(3) 0.1570(3) 0.0342(13) Uani 1 1 d . . . . .
H016 H 0.744250 0.811387 0.128508 0.041 Uiso 1 1 calc R . . . .
C017 C -0.2338(5) 0.7637(4) 0.4667(4) 0.0399(15) Uani 1 1 d . . . . .
H01A H -0.263091 0.755745 0.416119 0.060 Uiso 1 1 calc GR . . . .
H01B H -0.291653 0.803016 0.487195 0.060 Uiso 1 1 calc GR . . . .
H01C H -0.236395 0.710901 0.491643 0.060 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
Pt01 S002 2.2947(11) . ?
Pt01 P003 2.2472(12) . ?
Pt01 S004 2.3096(12) . ?
Pt01 P005 2.2544(12) . ?
S002 C00D 1.765(5) . ?
P003 C009 1.817(5) . ?
P003 C00F 1.822(5) . ?
P003 C00L 1.830(5) . ?
S004 C00C 1.763(5) . ?
P005 C007 1.815(5) . ?
P005 C00E 1.817(5) . ?
P005 C00O 1.865(5) . ?
O006 C00W 1.232(6) . ?
C007 C008 1.392(7) . ?
C007 C00Q 1.393(7) . ?
C008 C012 1.382(7) . ?
C009 C00H 1.391(7) . ?
C009 C00R 1.388(7) . ?
N00A C00K 1.444(7) . ?
N00A C00S 1.405(6) . ?
N00A C00W 1.380(7) . ?
C00B C00E 1.394(7) . ?
C00B C00Z 1.388(7) . ?
C00C C00D 1.393(7) . ?
C00C C00N 1.414(7) . ?
C00D C00M 1.407(7) . ?
C00E C00I 1.394(7) . ?
C00F C00J 1.399(7) . ?
C00F C00T 1.403(7) . ?
N00G C00P 1.398(6) . ?
N00G C00W 1.366(7) . ?
N00G C017 1.437(7) . ?
C00H C00Y 1.380(7) . ?
C00I C00V 1.380(7) . ?
C00J C015 1.386(7) . ?
C00L C00O 1.535(7) . ?
C00M C00P 1.374(7) . ?
C00N C00S 1.369(7) . ?
C00P C00S 1.397(7) . ?
C00Q C013 1.383(7) . ?
C00R C011 1.391(7) . ?
C00T C00U 1.366(8) . ?
C00U C014 1.382(8) . ?
C00V C010 1.380(8) . ?
C00X C00Y 1.382(8) . ?
C00X C011 1.374(8) . ?
C00Z C010 1.365(8) . ?
C012 C016 1.385(8) . ?
C013 C016 1.369(8) . ?
C014 C015 1.382(8) . ?

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
S002 Pt01 S004 89.42(4) . . ?
P003 Pt01 S002 91.37(4) . . ?
P003 Pt01 S004 178.36(5) . . ?
P003 Pt01 P005 85.47(4) . . ?
P005 Pt01 S002 176.42(4) . . ?
P005 Pt01 S004 93.79(4) . . ?
C00D S002 Pt01 103.79(16) . . ?
C009 P003 Pt01 116.59(16) . . ?
C009 P003 C00F 108.1(2) . . ?
C009 P003 C00L 106.8(2) . . ?
C00F P003 Pt01 112.97(17) . . ?
C00F P003 C00L 104.5(2) . . ?
C00L P003 Pt01 106.97(17) . . ?
C00C S004 Pt01 103.67(17) . . ?
C007 P005 Pt01 114.86(17) . . ?
C007 P005 C00E 108.8(2) . . ?
C007 P005 C00O 105.3(2) . . ?
C00E P005 Pt01 116.32(17) . . ?
C00E P005 C00O 101.7(2) . . ?
C00O P005 Pt01 108.40(16) . . ?
C008 C007 P005 118.2(4) . . ?
C008 C007 C00Q 119.1(5) . . ?
C00Q C007 P005 122.6(4) . . ?
C012 C008 C007 120.0(5) . . ?
C00H C009 P003 121.4(4) . . ?
C00R C009 P003 118.7(4) . . ?
C00R C009 C00H 119.6(5) . . ?
C00S N00A C00K 124.7(5) . . ?
C00W N00A C00K 124.7(4) . . ?
C00W N00A C00S 110.0(4) . . ?
C00Z C00B C00E 119.6(5) . . ?
C00D C00C S004 121.3(4) . . ?
C00D C00C C00N 120.6(4) . . ?
C00N C00C S004 118.1(4) . . ?
C00C C00D S002 121.8(4) . . ?
C00C C00D C00M 120.8(4) . . ?
C00M C00D S002 117.4(4) . . ?
C00B C00E P005 119.3(4) . . ?
C00B C00E C00I 119.4(5) . . ?
C00I C00E P005 120.9(4) . . ?
C00J C00F P003 118.1(4) . . ?
C00J C00F C00T 118.1(5) . . ?
C00T C00F P003 123.6(4) . . ?
C00P N00G C017 124.7(5) . . ?
C00W N00G C00P 109.9(4) . . ?
C00W N00G C017 125.3(5) . . ?
C00Y C00H C009 120.4(5) . . ?
C00V C00I C00E 120.2(5) . . ?
C015 C00J C00F 120.9(5) . . ?
C00O C00L P003 107.1(3) . . ?
C00P C00M C00D 117.7(5) . . ?
C00S C00N C00C 117.7(5) . . ?
C00L C00O P005 111.1(3) . . ?
C00M C00P N00G 131.1(5) . . ?
C00M C00P C00S 121.5(5) . . ?
C00S C00P N00G 107.4(4) . . ?
C013 C00Q C007 120.3(5) . . ?
C009 C00R C011 119.3(5) . . ?
C00N C00S N00A 132.3(5) . . ?
C00N C00S C00P 121.7(5) . . ?
C00P C00S N00A 105.9(4) . . ?
C00U C00T C00F 120.7(5) . . ?
C00T C00U C014 120.6(5) . . ?
C010 C00V C00I 119.7(5) . . ?
O006 C00W N00A 126.6(5) . . ?
O006 C00W N00G 126.8(5) . . ?
N00G C00W N00A 106.6(4) . . ?
C011 C00X C00Y 119.8(5) . . ?
C00H C00Y C00X 120.0(5) . . ?
C010 C00Z C00B 120.3(5) . . ?
C00Z C010 C00V 120.8(5) . . ?
C00X C011 C00R 120.8(5) . . ?
C008 C012 C016 120.1(5) . . ?
C016 C013 C00Q 120.1(5) . . ?
C00U C014 C015 120.2(5) . . ?
C014 C015 C00J 119.5(5) . . ?
C013 C016 C012 120.3(5) . . ?

_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_lw070_p21_n_a
_database_code_depnum_ccdc_archive 'CCDC 1972244'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 O2 P2 Pt S2'
_chemical_formula_sum            'C33 H28 O2 P2 Pt S2'
_chemical_formula_weight         777.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1176(4)
_cell_length_b                   12.7702(5)
_cell_length_c                   20.8750(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.1010(10)
_cell_angle_gamma                90
_cell_volume                     2941.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.052
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49441
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.433
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4581
_reflns_number_total             5420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.116
_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)+(0.0042P)²+8.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C15(H15), C21(H21), C32(H32), C11(H11), C2(H2), C17(H17), C5(H5),
 C13(H13), C20(H20), C18(H18), C29(H29), C14(H14), C12(H12), C23(H23), C31(H31),
  C19(H19), C27(H27), C30(H30), C25(H25), C26(H26), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38530(2) 0.41654(2) 0.32538(2) 0.01611(5) Uani 1 1 d . . . . .
S1 S 0.53554(9) 0.29396(8) 0.31758(5) 0.0212(2) Uani 1 1 d . . . . .
S2 S 0.28763(10) 0.29652(9) 0.38285(5) 0.0229(2) Uani 1 1 d . . . . .
P2 P 0.23182(9) 0.52969(9) 0.33011(5) 0.0182(2) Uani 1 1 d . . . . .
P1 P 0.47425(9) 0.54838(8) 0.27522(5) 0.0173(2) Uani 1 1 d . . . . .
O2 O 0.4027(3) -0.0821(3) 0.45468(17) 0.0399(8) Uani 1 1 d . . . . .
C6 C 0.3828(4) 0.1867(3) 0.3885(2) 0.0215(9) Uani 1 1 d . . . . .
C9 C 0.2396(4) 0.6231(3) 0.2646(2) 0.0228(10) Uani 1 1 d . . . . .
H9A H 0.218425 0.588886 0.222199 0.027 Uiso 1 1 calc R . . . .
H9B H 0.183314 0.682308 0.268237 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5124(4) 0.5325(3) 0.1936(2) 0.0186(9) Uani 1 1 d . . . . .
O1 O 0.5823(3) -0.0851(3) 0.41008(17) 0.0431(9) Uani 1 1 d . . . . .
C1 C 0.4901(4) 0.1851(3) 0.3612(2) 0.0208(9) Uani 1 1 d . . . . .
C33 C 0.3178(4) 0.5847(4) 0.4572(2) 0.0276(10) Uani 1 1 d . . . . .
H33 H 0.365386 0.522765 0.457766 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3707(4) 0.6612(3) 0.2724(2) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.387567 0.702411 0.312627 0.026 Uiso 1 1 calc R . . . .
H8B H 0.383844 0.707059 0.235635 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5866(4) 0.4494(4) 0.1808(2) 0.0320(12) Uani 1 1 d . . . . .
H15 H 0.606881 0.397577 0.212940 0.038 Uiso 1 1 calc R . . . .
C28 C 0.2405(4) 0.6112(3) 0.4018(2) 0.0217(10) Uani 1 1 d . . . . .
C16 C 0.6149(4) 0.5954(3) 0.3203(2) 0.0182(9) Uani 1 1 d . . . . .
C21 C 0.6226(4) 0.5985(4) 0.3876(2) 0.0262(10) Uani 1 1 d . . . . .
H21 H 0.556096 0.575360 0.408430 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0823(4) 0.4720(3) 0.3233(2) 0.0232(10) Uani 1 1 d . . . . .
C32 C 0.3257(5) 0.6484(4) 0.5115(2) 0.0352(12) Uani 1 1 d . . . . .
H32 H 0.378753 0.630428 0.549065 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4807(4) 0.6053(4) 0.1451(2) 0.0304(11) Uani 1 1 d . . . . .
H11 H 0.428571 0.661830 0.152451 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5647(4) 0.0954(4) 0.3657(2) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.639133 0.093924 0.347777 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5250(4) 0.0106(4) 0.3972(2) 0.0298(11) Uani 1 1 d . . . . .
C17 C 0.7139(4) 0.6285(3) 0.2906(2) 0.0247(10) Uani 1 1 d . . . . .
H17 H 0.710025 0.626844 0.244942 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3445(4) 0.0974(4) 0.4208(2) 0.0287(11) Uani 1 1 d . . . . .
H5 H 0.270947 0.097404 0.439644 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4171(4) 0.0118(4) 0.4236(2) 0.0292(11) Uani 1 1 d . . . . .
C13 C 0.6002(5) 0.5145(4) 0.0748(2) 0.0332(12) Uani 1 1 d . . . . .
H13 H 0.630861 0.509127 0.034398 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7260(4) 0.6350(4) 0.4241(2) 0.0328(11) Uani 1 1 d . . . . .
H20 H 0.729846 0.638278 0.469760 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8181(4) 0.6639(4) 0.3277(2) 0.0327(12) Uani 1 1 d . . . . .
H18 H 0.885583 0.686170 0.307368 0.039 Uiso 1 1 calc R . . . .
C29 C 0.1706(4) 0.7020(4) 0.4019(2) 0.0277(10) Uani 1 1 d . . . . .
H29 H 0.117544 0.720988 0.364553 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6314(5) 0.4408(4) 0.1220(2) 0.0359(12) Uani 1 1 d . . . . .
H14 H 0.683336 0.384353 0.114283 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5248(5) 0.5958(4) 0.0859(2) 0.0398(13) Uani 1 1 d . . . . .
H12 H 0.502613 0.645957 0.052945 0.048 Uiso 1 1 calc R . . . .
C23 C 0.0290(4) 0.4355(4) 0.2639(3) 0.0344(12) Uani 1 1 d . . . . .
H23 H 0.068614 0.445934 0.226576 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2564(5) 0.7375(4) 0.5106(2) 0.0359(12) Uani 1 1 d . . . . .
H31 H 0.262194 0.781106 0.547776 0.043 Uiso 1 1 calc R . . . .
C19 C 0.8238(4) 0.6669(4) 0.3942(2) 0.0323(11) Uani 1 1 d . . . . .
H19 H 0.895393 0.690939 0.419442 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0255(4) 0.4549(4) 0.3776(3) 0.0368(12) Uani 1 1 d . . . . .
H27 H 0.061994 0.478628 0.418630 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4935(5) -0.1492(4) 0.4351(3) 0.0397(13) Uani 1 1 d . . . . .
H7A H 0.457134 -0.198422 0.401538 0.048 Uiso 1 1 calc R . . . .
H7B H 0.531520 -0.190399 0.472407 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1786(4) 0.7646(4) 0.4565(2) 0.0343(12) Uani 1 1 d . . . . .
H30 H 0.130556 0.826050 0.456676 0.041 Uiso 1 1 calc R . . . .
C25 C -0.1374(4) 0.3677(4) 0.3126(3) 0.0472(16) Uani 1 1 d . . . . .
H25 H -0.212827 0.331851 0.309067 0.057 Uiso 1 1 calc R . . . .
C26 C -0.0856(5) 0.4028(4) 0.3721(3) 0.0491(16) Uani 1 1 d . . . . .
H26 H -0.125376 0.391433 0.409268 0.059 Uiso 1 1 calc R . . . .
C24 C -0.0817(5) 0.3840(4) 0.2584(3) 0.0468(15) Uani 1 1 d . . . . .
H24 H -0.118495 0.360192 0.217502 0.056 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 S1 2.3096(11) . ?
Pt1 S2 2.2998(11) . ?
Pt1 P2 2.2475(11) . ?
Pt1 P1 2.2728(11) . ?
S1 C1 1.769(4) . ?
S2 C6 1.752(4) . ?
P2 C9 1.824(4) . ?
P2 C28 1.815(4) . ?
P2 C22 1.807(4) . ?
P1 C10 1.818(4) . ?
P1 C8 1.840(4) . ?
P1 C16 1.824(4) . ?
O2 C4 1.382(5) . ?
O2 C7 1.422(6) . ?
C6 C1 1.385(6) . ?
C6 C5 1.417(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.526(6) . ?
C10 C15 1.389(6) . ?
C10 C11 1.387(6) . ?
O1 C3 1.389(6) . ?
O1 C7 1.431(6) . ?
C1 C2 1.410(6) . ?
C33 H33 0.9500 . ?
C33 C28 1.395(6) . ?
C33 C32 1.390(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(6) . ?
C28 C29 1.396(6) . ?
C16 C21 1.398(6) . ?
C16 C17 1.394(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(6) . ?
C22 C23 1.388(7) . ?
C22 C27 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.372(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C3 C4 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.355(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(7) . ?
C13 C12 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(7) . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.396(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C25 C24 1.371(8) . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt1 S1 88.70(4) . . ?
P2 Pt1 S1 176.87(4) . . ?
P2 Pt1 S2 89.75(4) . . ?
P2 Pt1 P1 85.40(4) . . ?
P1 Pt1 S1 96.31(4) . . ?
P1 Pt1 S2 173.94(4) . . ?
C1 S1 Pt1 103.98(15) . . ?
C6 S2 Pt1 104.39(14) . . ?
C9 P2 Pt1 106.32(14) . . ?
C28 P2 Pt1 116.21(15) . . ?
C28 P2 C9 103.9(2) . . ?
C22 P2 Pt1 115.50(15) . . ?
C22 P2 C9 109.6(2) . . ?
C22 P2 C28 104.6(2) . . ?
C10 P1 Pt1 120.96(14) . . ?
C10 P1 C8 105.9(2) . . ?
C10 P1 C16 103.65(18) . . ?
C8 P1 Pt1 106.78(14) . . ?
C16 P1 Pt1 113.57(14) . . ?
C16 P1 C8 104.61(19) . . ?
C4 O2 C7 105.1(4) . . ?
C1 C6 S2 121.9(3) . . ?
C1 C6 C5 120.6(4) . . ?
C5 C6 S2 117.5(3) . . ?
P2 C9 H9A 110.7 . . ?
P2 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C8 C9 P2 105.2(3) . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C15 C10 P1 118.6(3) . . ?
C11 C10 P1 122.7(3) . . ?
C11 C10 C15 118.4(4) . . ?
C3 O1 C7 104.6(4) . . ?
C6 C1 S1 121.0(3) . . ?
C6 C1 C2 120.9(4) . . ?
C2 C1 S1 118.1(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C28 120.3(5) . . ?
P1 C8 H8A 109.7 . . ?
P1 C8 H8B 109.7 . . ?
C9 C8 P1 109.9(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C33 C28 P2 120.6(3) . . ?
C33 C28 C29 119.0(4) . . ?
C29 C28 P2 120.4(3) . . ?
C21 C16 P1 118.1(3) . . ?
C17 C16 P1 123.0(3) . . ?
C17 C16 C21 119.0(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 119.6(3) . . ?
C27 C22 P2 120.6(4) . . ?
C27 C22 C23 119.5(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 O1 128.5(4) . . ?
C2 C3 C4 122.0(4) . . ?
C4 C3 O1 109.5(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C6 C5 H5 121.4 . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 H5 121.4 . . ?
C3 C4 O2 109.5(4) . . ?
C5 C4 O2 128.0(4) . . ?
C5 C4 C3 122.3(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C22 C27 H27 120.1 . . ?
C22 C27 C26 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
O2 C7 O1 107.9(4) . . ?
O2 C7 H7A 110.1 . . ?
O2 C7 H7B 110.1 . . ?
O1 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?

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

data_lw073_p21_c_a
_database_code_depnum_ccdc_archive 'CCDC 1972240'
loop_
_audit_author_name
_audit_author_address
'Lara Watanabe'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 O5 P2 Pt S2'
_chemical_formula_sum            'C40 H42 O5 P2 Pt S2'
_chemical_formula_weight         923.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6904(5)
_cell_length_b                   13.5792(6)
_cell_length_c                   24.8680(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.911(2)
_cell_angle_gamma                90
_cell_volume                     3862.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.7629.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'thin rod'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            158228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8284
_reflns_number_total             10455
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.365
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.051
_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)+(0.0339P)²+39.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B),
 C11(H11A,H11B), C13(H13A,H13B), C12(H12A,H12B), C8(H8A,H8B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C5(H5), C28(H28), C30(H30), C24(H24), C38(H38), C31(H31),
 C32(H32), C19(H19), C34(H34), C36(H36), C22(H22), C40(H40), C37(H37), C39(H39),
  C33(H33), C20(H20), C26(H26), C21(H21), C27(H27), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.48829(2) 0.09581(2) 0.32436(2) 0.01705(6) Uani 1 1 d . . . . .
S1 S 0.31205(12) 0.17075(10) 0.28970(6) 0.0238(3) Uani 1 1 d . . . . .
S2 S 0.52942(12) 0.22128(10) 0.38810(6) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.65486(12) 0.01008(10) 0.35673(6) 0.0179(3) Uani 1 1 d . . . . .
P1 P 0.44428(13) -0.02521(11) 0.26120(6) 0.0248(3) Uani 1 1 d . . . . .
C15 C 0.6445(5) -0.1070(4) 0.3180(2) 0.0250(11) Uani 1 1 d . . . . .
H15A H 0.723959 -0.132601 0.318228 0.030 Uiso 1 1 calc R . . . .
H15B H 0.602246 -0.156590 0.335645 0.030 Uiso 1 1 calc R . . . .
O3 O 0.0395(5) 0.7700(5) 0.4168(2) 0.0551(15) Uani 1 1 d . . . . .
C6 C 0.4060(5) 0.3001(4) 0.3714(3) 0.0279(12) Uani 1 1 d . . . . .
C1 C 0.3117(5) 0.2768(4) 0.3301(2) 0.0227(11) Uani 1 1 d . . . . .
C16 C 0.5800(5) -0.0900(5) 0.2590(2) 0.0291(13) Uani 1 1 d . . . . .
H16A H 0.562721 -0.153696 0.239713 0.035 Uiso 1 1 calc R . . . .
H16B H 0.628636 -0.050036 0.239047 0.035 Uiso 1 1 calc R . . . .
O0AA O 0.1331(5) 0.5028(4) 0.3251(3) 0.0644(19) Uani 1 1 d . . . . .
C29 C 0.6779(5) -0.0318(4) 0.4277(2) 0.0240(11) Uani 1 1 d . . . . .
O1AA O -0.0471(6) 0.6077(5) 0.3467(3) 0.083(3) Uani 1 1 d . . . . .
C23 C 0.3872(6) 0.0088(5) 0.1902(3) 0.0378(16) Uani 1 1 d . . . . .
O5 O 0.3085(5) 0.5525(4) 0.4007(3) 0.0642(18) Uani 1 1 d . . . . .
C35 C 0.7931(5) 0.0668(4) 0.3516(2) 0.0230(11) Uani 1 1 d . . . . .
C2 C 0.2163(5) 0.3404(4) 0.3164(3) 0.0361(16) Uani 1 1 d . . . . .
H2 H 0.149214 0.319845 0.290423 0.043 Uiso 1 1 calc R . . . .
C18 C 0.2724(6) -0.0914(5) 0.3138(3) 0.0360(14) Uani 1 1 d . . . . .
H18 H 0.271675 -0.025360 0.326339 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3469(5) -0.1180(5) 0.2789(3) 0.0324(14) Uani 1 1 d . . . . .
C5 C 0.4057(6) 0.3912(5) 0.3975(4) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.468707 0.408031 0.426733 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4221(9) 0.0978(6) 0.1725(3) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.471272 0.140680 0.197226 0.067 Uiso 1 1 calc R . . . .
C30 C 0.5817(7) -0.0658(6) 0.4467(3) 0.0467(19) Uani 1 1 d . . . . .
H30 H 0.505997 -0.062094 0.423824 0.056 Uiso 1 1 calc R . . . .
O4 O 0.2496(6) 0.6860(5) 0.4745(3) 0.0691(18) Uani 1 1 d . . . . .
C24 C 0.3154(8) -0.0527(8) 0.1537(3) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.289941 -0.113293 0.166383 0.073 Uiso 1 1 calc R . . . .
C38 C 1.0070(6) 0.1594(6) 0.3520(3) 0.0429(17) Uani 1 1 d . . . . .
H38 H 1.079798 0.190757 0.352372 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5955(8) -0.1053(7) 0.4992(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.529203 -0.129939 0.511436 0.069 Uiso 1 1 calc R . . . .
C32 C 0.7031(8) -0.1093(6) 0.5334(3) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.711786 -0.135306 0.569513 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1997(7) -0.1607(5) 0.3300(4) 0.0466(18) Uani 1 1 d . . . . .
H19 H 0.147579 -0.140941 0.352704 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2176(6) 0.4320(5) 0.3399(4) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.7868(6) -0.0369(6) 0.4617(3) 0.0396(16) Uani 1 1 d . . . . .
H34 H 0.853686 -0.014385 0.449150 0.048 Uiso 1 1 calc R . . . .
C4 C 0.3146(7) 0.4574(6) 0.3812(4) 0.057(2) Uani 1 1 d . . . . .
C36 C 0.8098(6) 0.1656(5) 0.3652(4) 0.0453(19) Uani 1 1 d . . . . .
H36 H 0.747430 0.202657 0.374210 0.054 Uiso 1 1 calc R . . . .
C10 C -0.0774(7) 0.7355(6) 0.4047(3) 0.0466(18) Uani 1 1 d . . . . .
H10A H -0.131562 0.789374 0.409419 0.056 Uiso 1 1 calc R . . . .
H10B H -0.087108 0.681149 0.429892 0.056 Uiso 1 1 calc R . . . .
C9 C -0.1035(7) 0.7003(6) 0.3470(3) 0.051(2) Uani 1 1 d . . . . .
H9A H -0.188895 0.693160 0.333690 0.061 Uiso 1 1 calc R . . . .
H9B H -0.073538 0.747613 0.322956 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3456(7) -0.2162(6) 0.2624(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.395303 -0.236495 0.238685 0.064 Uiso 1 1 calc R . . . .
C7 C 0.0190(6) 0.4710(5) 0.3060(3) 0.0410(17) Uani 1 1 d . . . . .
H7A H -0.002546 0.421548 0.331415 0.049 Uiso 1 1 calc R . . . .
H7B H 0.011265 0.440412 0.269280 0.049 Uiso 1 1 calc R . . . .
C40 C 0.8848(6) 0.0162(5) 0.3373(3) 0.0420(17) Uani 1 1 d . . . . .
H40 H 0.875191 -0.051104 0.326975 0.050 Uiso 1 1 calc R . . . .
C37 C 0.9158(7) 0.2108(6) 0.3658(4) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.925926 0.278285 0.375793 0.065 Uiso 1 1 calc R . . . .
C11 C 0.0889(8) 0.7834(6) 0.4736(3) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.069095 0.726680 0.494959 0.063 Uiso 1 1 calc R . . . .
H11B H 0.056704 0.843797 0.487217 0.063 Uiso 1 1 calc R . . . .
C39 C 0.9911(6) 0.0627(6) 0.3379(4) 0.049(2) Uani 1 1 d . . . . .
H39 H 1.053504 0.026443 0.328262 0.059 Uiso 1 1 calc R . . . .
C13 C 0.3557(7) 0.6788(6) 0.4647(3) 0.0444(18) Uani 1 1 d . . . . .
H13A H 0.413195 0.700030 0.497649 0.053 Uiso 1 1 calc R . . . .
H13B H 0.362796 0.723561 0.434100 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7989(8) -0.0749(7) 0.5146(3) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.874049 -0.077284 0.538117 0.066 Uiso 1 1 calc R . . . .
C12 C 0.2172(8) 0.7921(8) 0.4809(4) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.253345 0.818097 0.517654 0.085 Uiso 1 1 calc R . . . .
H12B H 0.239522 0.834326 0.452234 0.085 Uiso 1 1 calc R . . . .
C20 C 0.2011(7) -0.2573(6) 0.3142(5) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.152774 -0.304523 0.326853 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3118(10) 0.0595(9) 0.0812(4) 0.076(4) Uani 1 1 d . . . . .
H26 H 0.285222 0.077509 0.043804 0.091 Uiso 1 1 calc R . . . .
C21 C 0.2735(8) -0.2847(6) 0.2798(5) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.274096 -0.351176 0.267947 0.085 Uiso 1 1 calc R . . . .
C27 C 0.3836(11) 0.1240(8) 0.1169(4) 0.077(3) Uani 1 1 d . . . . .
H27 H 0.406299 0.185119 0.103804 0.093 Uiso 1 1 calc R . . . .
C8 C -0.0591(7) 0.5595(7) 0.3027(5) 0.076(4) Uani 1 1 d . . . . .
H8A H -0.043207 0.603657 0.273380 0.092 Uiso 1 1 calc R . . . .
H8B H -0.141454 0.537559 0.291853 0.092 Uiso 1 1 calc R . . . .
C25 C 0.2801(11) -0.0269(9) 0.0989(4) 0.084(4) Uani 1 1 d . . . . .
H25 H 0.233251 -0.070814 0.073883 0.101 Uiso 1 1 calc R . . . .
C14 C 0.3836(8) 0.5762(6) 0.4500(4) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.465873 0.571981 0.445936 0.065 Uiso 1 1 calc R . . . .
H14B H 0.372356 0.529920 0.479256 0.065 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 S1 2.3000(14) . ?
Pt1 S2 2.3091(13) . ?
Pt1 P2 2.2690(13) . ?
Pt1 P1 2.2581(14) . ?
S1 C1 1.756(6) . ?
S2 C6 1.775(6) . ?
P2 C15 1.851(6) . ?
P2 C29 1.820(6) . ?
P2 C35 1.819(6) . ?
P1 C16 1.824(6) . ?
P1 C23 1.814(7) . ?
P1 C17 1.813(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(8) . ?
O3 C10 1.417(10) . ?
O3 C11 1.423(9) . ?
C6 C1 1.381(8) . ?
C6 C5 1.396(8) . ?
C1 C2 1.395(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O0AA C3 1.373(8) . ?
O0AA C7 1.389(8) . ?
C29 C30 1.387(9) . ?
C29 C34 1.378(9) . ?
O1AA C9 1.421(9) . ?
O1AA C8 1.258(11) . ?
C23 C28 1.377(12) . ?
C23 C24 1.383(11) . ?
O5 C4 1.387(9) . ?
O5 C14 1.390(10) . ?
C35 C36 1.387(9) . ?
C35 C40 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(9) . ?
C18 C19 1.384(10) . ?
C17 C22 1.394(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.406(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(10) . ?
O4 C13 1.316(10) . ?
O4 C12 1.506(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(13) . ?
C38 H38 0.9500 . ?
C38 C37 1.375(11) . ?
C38 C39 1.363(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C3 C4 1.409(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.483(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.384(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(10) . ?
C37 H37 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.479(13) . ?
C39 H39 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.492(10) . ?
C33 H33 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.373(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(16) . ?
C26 C25 1.331(17) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 H25 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 88.53(5) . . ?
P2 Pt1 S1 175.38(5) . . ?
P2 Pt1 S2 95.35(5) . . ?
P1 Pt1 S1 90.20(5) . . ?
P1 Pt1 S2 178.73(5) . . ?
P1 Pt1 P2 85.93(5) . . ?
C1 S1 Pt1 104.9(2) . . ?
C6 S2 Pt1 103.9(2) . . ?
C15 P2 Pt1 107.29(18) . . ?
C29 P2 Pt1 116.66(19) . . ?
C29 P2 C15 102.5(3) . . ?
C35 P2 Pt1 117.90(19) . . ?
C35 P2 C15 106.9(3) . . ?
C35 P2 C29 104.1(3) . . ?
C16 P1 Pt1 107.3(2) . . ?
C23 P1 Pt1 118.5(2) . . ?
C23 P1 C16 104.0(3) . . ?
C17 P1 Pt1 113.7(2) . . ?
C17 P1 C16 105.4(3) . . ?
C17 P1 C23 106.9(3) . . ?
P2 C15 H15A 109.7 . . ?
P2 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 P2 109.7(4) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C10 O3 C11 115.4(7) . . ?
C1 C6 S2 121.4(4) . . ?
C1 C6 C5 118.0(6) . . ?
C5 C6 S2 120.4(5) . . ?
C6 C1 S1 121.2(4) . . ?
C6 C1 C2 121.0(5) . . ?
C2 C1 S1 117.7(5) . . ?
P1 C16 H16A 110.1 . . ?
P1 C16 H16B 110.1 . . ?
C15 C16 P1 107.8(4) . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
C3 O0AA C7 117.4(6) . . ?
C30 C29 P2 117.9(5) . . ?
C34 C29 P2 123.0(5) . . ?
C34 C29 C30 119.0(6) . . ?
C8 O1AA C9 119.8(7) . . ?
C28 C23 P1 117.5(6) . . ?
C28 C23 C24 120.1(7) . . ?
C24 C23 P1 122.4(7) . . ?
C4 O5 C14 117.1(7) . . ?
C36 C35 P2 118.4(5) . . ?
C40 C35 P2 123.8(5) . . ?
C40 C35 C36 117.8(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C18 C17 P1 118.3(5) . . ?
C22 C17 P1 124.2(6) . . ?
C22 C17 C18 117.4(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.5 . . ?
C23 C28 H28 120.7 . . ?
C23 C28 C27 118.7(9) . . ?
C27 C28 H28 120.7 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(7) . . ?
C31 C30 H30 119.8 . . ?
C13 O4 C12 111.0(7) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(11) . . ?
C25 C24 H24 119.7 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C39 C38 C37 118.9(7) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(8) . . ?
C20 C19 H19 119.2 . . ?
O0AA C3 C4 116.7(6) . . ?
C2 C3 O0AA 125.3(7) . . ?
C2 C3 C4 117.9(6) . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 119.9(7) . . ?
C33 C34 H34 120.0 . . ?
O5 C4 C5 126.4(7) . . ?
O5 C4 C3 113.1(7) . . ?
C5 C4 C3 120.5(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.6 . . ?
O3 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
O3 C10 C9 108.0(7) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
O1AA C9 C10 106.8(6) . . ?
O1AA C9 H9A 110.4 . . ?
O1AA C9 H9B 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
O0AA C7 H7A 110.2 . . ?
O0AA C7 H7B 110.2 . . ?
O0AA C7 C8 107.5(6) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(7) . . ?
C39 C40 H40 119.6 . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
O3 C11 H11A 109.9 . . ?
O3 C11 H11B 109.9 . . ?
O3 C11 C12 109.0(7) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C38 C39 C40 120.9(7) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
O4 C13 H13A 109.2 . . ?
O4 C13 H13B 109.2 . . ?
O4 C13 C14 112.1(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C32 C33 C34 120.9(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
O4 C12 H12A 111.7 . . ?
O4 C12 H12B 111.7 . . ?
C11 C12 O4 100.5(8) . . ?
C11 C12 H12A 111.7 . . ?
C11 C12 H12B 111.7 . . ?
H12A C12 H12B 109.4 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(8) . . ?
C21 C20 H20 120.5 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(11) . . ?
C26 C27 H27 120.2 . . ?
O1AA C8 C7 114.2(8) . . ?
O1AA C8 H8A 108.7 . . ?
O1AA C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(10) . . ?
C26 C25 H25 119.9 . . ?
O5 C14 C13 107.5(7) . . ?
O5 C14 H14A 110.2 . . ?
O5 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?

_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 0.000 132.0 42.6 ?
2 0.000 0.500 0.500 132.0 42.6 ?


_olex2_submission_special_instructions 'No special instructions were received'

