# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_str0943
_database_code_depnum_ccdc_archive 'CCDC 2114230'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 N2 P2 Pd S'
_chemical_formula_weight         638.95

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.904(3)
_cell_length_b                   13.160(3)
_cell_length_c                   16.640(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.465(4)
_cell_angle_gamma                90.00
_cell_volume                     2723.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    245
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17518
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.31
_reflns_number_total             5619
_reflns_number_gt                3928
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5619
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.877578(17) 0.211758(15) 0.246820(12) 0.02316(9) Uani 1 1 d . . .
S1 S 0.90445(6) 0.11487(5) 0.36431(4) 0.02752(17) Uani 1 1 d . . .
P1 P 0.82667(6) 0.31290(5) 0.13219(4) 0.02466(17) Uani 1 1 d . . .
P2 P 0.71300(6) 0.26745(5) 0.24028(4) 0.02411(17) Uani 1 1 d . . .
N1 N 1.02429(19) 0.15820(18) 0.24214(13) 0.0267(5) Uani 1 1 d . . .
N2 N 1.1223(2) 0.2267(2) 0.14707(16) 0.0425(7) Uani 1 1 d . . .
C1 C 1.0776(2) 0.1936(2) 0.19211(17) 0.0282(7) Uani 1 1 d . . .
C2 C 1.0711(2) 0.0789(2) 0.29641(16) 0.0275(6) Uani 1 1 d . . .
C3 C 1.0202(2) 0.0514(2) 0.35713(16) 0.0272(6) Uani 1 1 d . . .
C4 C 1.0623(2) -0.0278(2) 0.41092(17) 0.0302(7) Uani 1 1 d . . .
H4A H 1.0292 -0.0466 0.4533 0.036 Uiso 1 1 calc R . .
C5 C 1.1526(3) -0.0794(2) 0.40287(19) 0.0373(8) Uani 1 1 d . . .
H5A H 1.1807 -0.1341 0.4395 0.045 Uiso 1 1 calc R . .
C6 C 1.2013(3) -0.0525(3) 0.34297(19) 0.0381(8) Uani 1 1 d . . .
H6A H 1.2632 -0.0883 0.3378 0.046 Uiso 1 1 calc R . .
C7 C 1.1609(2) 0.0266(2) 0.28979(18) 0.0346(7) Uani 1 1 d . . .
H7A H 1.1952 0.0453 0.2481 0.042 Uiso 1 1 calc R . .
C8 C 0.7104(2) 0.3633(2) 0.16092(16) 0.0286(6) Uani 1 1 d . . .
H8A H 0.6439 0.3609 0.1145 0.034 Uiso 1 1 calc R . .
H8B H 0.7223 0.4329 0.1841 0.034 Uiso 1 1 calc R . .
C9 C 0.7836(2) 0.2532(2) 0.03194(16) 0.0272(6) Uani 1 1 d . . .
C10 C 0.6774(3) 0.2479(2) -0.01313(18) 0.0352(7) Uani 1 1 d . . .
H10A H 0.6228 0.2755 0.0090 0.042 Uiso 1 1 calc R . .
C11 C 0.6506(3) 0.2019(2) -0.09084(19) 0.0398(8) Uani 1 1 d . . .
H11A H 0.5774 0.1978 -0.1219 0.048 Uiso 1 1 calc R . .
C12 C 0.7284(3) 0.1626(2) -0.12295(18) 0.0402(8) Uani 1 1 d . . .
H12A H 0.7092 0.1318 -0.1765 0.048 Uiso 1 1 calc R . .
C13 C 0.8348(3) 0.1671(2) -0.07864(18) 0.0361(7) Uani 1 1 d . . .
H13A H 0.8890 0.1395 -0.1012 0.043 Uiso 1 1 calc R . .
C14 C 0.8617(3) 0.2125(2) -0.00072(17) 0.0305(7) Uani 1 1 d . . .
H14A H 0.9350 0.2155 0.0305 0.037 Uiso 1 1 calc R . .
C15 C 0.9050(2) 0.4209(2) 0.12013(17) 0.0275(6) Uani 1 1 d . . .
C16 C 0.9918(2) 0.4487(2) 0.18461(18) 0.0353(7) Uani 1 1 d . . .
H16A H 1.0140 0.4074 0.2330 0.042 Uiso 1 1 calc R . .
C17 C 1.0450(3) 0.5361(3) 0.1781(2) 0.0430(8) Uani 1 1 d . . .
H17A H 1.1047 0.5560 0.2224 0.052 Uiso 1 1 calc R . .
C18 C 1.0141(3) 0.5955(3) 0.1090(2) 0.0485(9) Uani 1 1 d . . .
H18A H 1.0517 0.6567 0.1058 0.058 Uiso 1 1 calc R . .
C19 C 0.9289(3) 0.5676(3) 0.0440(2) 0.0448(9) Uani 1 1 d . . .
H19A H 0.9085 0.6086 -0.0047 0.054 Uiso 1 1 calc R . .
C20 C 0.8739(3) 0.4806(2) 0.04946(18) 0.0345(7) Uani 1 1 d . . .
H20A H 0.8143 0.4612 0.0049 0.041 Uiso 1 1 calc R . .
C21 C 0.6782(2) 0.3258(2) 0.32670(16) 0.0251(6) Uani 1 1 d . . .
C22 C 0.6972(3) 0.2729(2) 0.40069(18) 0.0338(7) Uani 1 1 d . . .
H22A H 0.7284 0.2071 0.4051 0.041 Uiso 1 1 calc R . .
C23 C 0.6709(3) 0.3153(2) 0.46783(17) 0.0340(7) Uani 1 1 d . . .
H23A H 0.6836 0.2784 0.5186 0.041 Uiso 1 1 calc R . .
C24 C 0.6269(3) 0.4096(3) 0.46255(18) 0.0371(8) Uani 1 1 d . . .
H24A H 0.6102 0.4391 0.5097 0.044 Uiso 1 1 calc R . .
C25 C 0.6065(3) 0.4624(3) 0.38859(18) 0.0436(9) Uani 1 1 d . . .
H25A H 0.5745 0.5279 0.3843 0.052 Uiso 1 1 calc R . .
C26 C 0.6323(3) 0.4206(2) 0.32113(17) 0.0362(8) Uani 1 1 d . . .
H26A H 0.6185 0.4573 0.2702 0.043 Uiso 1 1 calc R . .
C27 C 0.6070(3) 0.1804(2) 0.19189(16) 0.0314(7) Uani 1 1 d . . .
C28 C 0.5021(3) 0.2108(3) 0.1779(2) 0.0422(8) Uani 1 1 d . . .
H28A H 0.4855 0.2736 0.1998 0.051 Uiso 1 1 calc R . .
C29 C 0.4211(3) 0.1503(3) 0.1320(2) 0.0573(11) Uani 1 1 d . . .
H29A H 0.3482 0.1711 0.1217 0.069 Uiso 1 1 calc R . .
C30 C 0.4459(4) 0.0595(3) 0.1013(2) 0.0640(13) Uani 1 1 d . . .
H30A H 0.3900 0.0178 0.0692 0.077 Uiso 1 1 calc R . .
C31 C 0.5496(4) 0.0287(3) 0.1162(2) 0.0547(11) Uani 1 1 d . . .
H31A H 0.5658 -0.0346 0.0949 0.066 Uiso 1 1 calc R . .
C32 C 0.6316(3) 0.0891(2) 0.16231(19) 0.0413(8) Uani 1 1 d . . .
H32A H 0.7043 0.0674 0.1734 0.050 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
Pd1 N1 2.041(2) . ?
Pd1 P2 2.2217(9) . ?
Pd1 P1 2.2744(8) . ?
Pd1 S1 2.2818(8) . ?
S1 C3 1.743(3) . ?
P1 C15 1.786(3) . ?
P1 C9 1.793(3) . ?
P1 C8 1.817(3) . ?
P1 P2 2.6741(12) . ?
P2 C21 1.790(3) . ?
P2 C27 1.801(3) . ?
P2 C8 1.820(3) . ?
N1 C1 1.299(4) . ?
N1 C2 1.407(3) . ?
N2 C1 1.147(4) . ?
C2 C7 1.377(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.359(5) . ?
C6 C7 1.376(4) . ?
C9 C14 1.375(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.359(5) . ?
C12 C13 1.375(5) . ?
C13 C14 1.385(4) . ?
C15 C16 1.378(4) . ?
C15 C20 1.382(4) . ?
C16 C17 1.359(5) . ?
C17 C18 1.359(5) . ?
C18 C19 1.371(5) . ?
C19 C20 1.363(4) . ?
C21 C26 1.373(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.358(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.369(4) . ?
C27 C32 1.368(4) . ?
C27 C28 1.371(5) . ?
C28 C29 1.373(5) . ?
C29 C30 1.370(6) . ?
C30 C31 1.356(6) . ?
C31 C32 1.381(5) . ?

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
N1 Pd1 P2 175.10(6) . . ?
N1 Pd1 P1 103.50(7) . . ?
P2 Pd1 P1 72.98(3) . . ?
N1 Pd1 S1 84.79(7) . . ?
P2 Pd1 S1 98.69(3) . . ?
P1 Pd1 S1 171.67(3) . . ?
C3 S1 Pd1 98.41(10) . . ?
C15 P1 C9 106.75(13) . . ?
C15 P1 C8 105.71(14) . . ?
C9 P1 C8 109.40(14) . . ?
C15 P1 Pd1 120.95(9) . . ?
C9 P1 Pd1 118.20(10) . . ?
C8 P1 Pd1 93.85(9) . . ?
C15 P1 P2 133.00(10) . . ?
C9 P1 P2 116.00(11) . . ?
C8 P1 P2 42.72(9) . . ?
Pd1 P1 P2 52.60(2) . . ?
C21 P2 C27 107.98(15) . . ?
C21 P2 C8 109.00(14) . . ?
C27 P2 C8 104.58(13) . . ?
C21 P2 Pd1 122.93(9) . . ?
C27 P2 Pd1 114.46(11) . . ?
C8 P2 Pd1 95.53(10) . . ?
C21 P2 P1 138.12(10) . . ?
C27 P2 P1 109.20(10) . . ?
C8 P2 P1 42.62(10) . . ?
Pd1 P2 P1 54.42(3) . . ?
C1 N1 C2 117.9(3) . . ?
C1 N1 Pd1 123.72(19) . . ?
C2 N1 Pd1 118.4(2) . . ?
N2 C1 N1 178.1(3) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 N1 123.1(3) . . ?
C3 C2 N1 117.0(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 S1 120.8(2) . . ?
C2 C3 S1 120.3(2) . . ?
C5 C4 C3 120.1(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 119.9(3) . . ?
C6 C7 C2 120.6(3) . . ?
P1 C8 P2 94.66(13) . . ?
C14 C9 C10 119.5(3) . . ?
C14 C9 P1 117.4(2) . . ?
C10 C9 P1 123.0(3) . . ?
C9 C10 C11 119.6(3) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 C14 119.1(3) . . ?
C9 C14 C13 120.7(3) . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 P1 119.4(2) . . ?
C20 C15 P1 120.2(2) . . ?
C17 C16 C15 119.1(3) . . ?
C18 C17 C16 120.9(3) . . ?
C17 C18 C19 120.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 C15 119.8(3) . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 P2 122.1(2) . . ?
C22 C21 P2 118.6(2) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 119.7(3) . . ?
C26 C25 C24 120.0(3) . . ?
C25 C26 C21 120.3(3) . . ?
C32 C27 C28 120.6(3) . . ?
C32 C27 P2 119.9(3) . . ?
C28 C27 P2 119.2(2) . . ?
C27 C28 C29 119.7(4) . . ?
C30 C29 C28 119.6(4) . . ?
C31 C30 C29 120.7(4) . . ?
C30 C31 C32 120.1(4) . . ?
C27 C32 C31 119.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 S1 C3 -8.08(11) . . . . ?
P2 Pd1 S1 C3 168.44(9) . . . . ?
P1 Pd1 S1 C3 166.64(19) . . . . ?
N1 Pd1 P1 C15 -60.69(14) . . . . ?
P2 Pd1 P1 C15 122.86(12) . . . . ?
S1 Pd1 P1 C15 124.7(2) . . . . ?
N1 Pd1 P1 C9 73.97(14) . . . . ?
P2 Pd1 P1 C9 -102.49(13) . . . . ?
S1 Pd1 P1 C9 -100.6(2) . . . . ?
N1 Pd1 P1 C8 -171.59(12) . . . . ?
P2 Pd1 P1 C8 11.95(10) . . . . ?
S1 Pd1 P1 C8 13.8(2) . . . . ?
N1 Pd1 P1 P2 176.46(7) . . . . ?
S1 Pd1 P1 P2 1.86(19) . . . . ?
N1 Pd1 P2 C21 -173.5(8) . . . . ?
P1 Pd1 P2 C21 -128.86(12) . . . . ?
S1 Pd1 P2 C21 51.41(12) . . . . ?
N1 Pd1 P2 C27 52.1(8) . . . . ?
P1 Pd1 P2 C27 96.82(10) . . . . ?
S1 Pd1 P2 C27 -82.91(10) . . . . ?
N1 Pd1 P2 C8 -56.6(8) . . . . ?
P1 Pd1 P2 C8 -11.96(9) . . . . ?
S1 Pd1 P2 C8 168.31(9) . . . . ?
N1 Pd1 P2 P1 -44.7(8) . . . . ?
S1 Pd1 P2 P1 -179.73(3) . . . . ?
C15 P1 P2 C21 1.8(2) . . . . ?
C9 P1 P2 C21 -151.48(17) . . . . ?
C8 P1 P2 C21 -60.54(19) . . . . ?
Pd1 P1 P2 C21 101.73(14) . . . . ?
C15 P1 P2 C27 153.22(16) . . . . ?
C9 P1 P2 C27 -0.06(15) . . . . ?
C8 P1 P2 C27 90.88(17) . . . . ?
Pd1 P1 P2 C27 -106.86(11) . . . . ?
C15 P1 P2 C8 62.35(19) . . . . ?
C9 P1 P2 C8 -90.94(18) . . . . ?
Pd1 P1 P2 C8 162.27(14) . . . . ?
C15 P1 P2 Pd1 -99.92(13) . . . . ?
C9 P1 P2 Pd1 106.79(11) . . . . ?
C8 P1 P2 Pd1 -162.27(14) . . . . ?
P2 Pd1 N1 C1 55.0(10) . . . . ?
P1 Pd1 N1 C1 11.3(2) . . . . ?
S1 Pd1 N1 C1 -169.5(2) . . . . ?
P2 Pd1 N1 C2 -125.4(8) . . . . ?
P1 Pd1 N1 C2 -169.15(17) . . . . ?
S1 Pd1 N1 C2 10.06(18) . . . . ?
C2 N1 C1 N2 179(100) . . . . ?
Pd1 N1 C1 N2 -1(11) . . . . ?
C1 N1 C2 C7 -10.9(4) . . . . ?
Pd1 N1 C2 C7 169.5(2) . . . . ?
C1 N1 C2 C3 171.4(3) . . . . ?
Pd1 N1 C2 C3 -8.1(3) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
N1 C2 C3 C4 178.7(2) . . . . ?
C7 C2 C3 S1 -178.3(2) . . . . ?
N1 C2 C3 S1 -0.5(3) . . . . ?
Pd1 S1 C3 C4 -172.1(2) . . . . ?
Pd1 S1 C3 C2 7.2(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
S1 C3 C4 C5 178.1(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
N1 C2 C7 C6 -177.9(3) . . . . ?
C15 P1 C8 P2 -137.70(12) . . . . ?
C9 P1 C8 P2 107.69(14) . . . . ?
Pd1 P1 C8 P2 -14.03(11) . . . . ?
C21 P2 C8 P1 142.07(13) . . . . ?
C27 P2 C8 P1 -102.66(15) . . . . ?
Pd1 P2 C8 P1 14.41(11) . . . . ?
C15 P1 C9 C14 64.7(3) . . . . ?
C8 P1 C9 C14 178.6(2) . . . . ?
Pd1 P1 C9 C14 -75.7(2) . . . . ?
P2 P1 C9 C14 -135.4(2) . . . . ?
C15 P1 C9 C10 -114.5(3) . . . . ?
C8 P1 C9 C10 -0.6(3) . . . . ?
Pd1 P1 C9 C10 105.0(3) . . . . ?
P2 P1 C9 C10 45.4(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
P1 C9 C10 C11 178.9(2) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
P1 C9 C14 C13 -178.6(2) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C9 P1 C15 C16 -145.3(3) . . . . ?
C8 P1 C15 C16 98.3(3) . . . . ?
Pd1 P1 C15 C16 -6.2(3) . . . . ?
P2 P1 C15 C16 59.7(3) . . . . ?
C9 P1 C15 C20 39.9(3) . . . . ?
C8 P1 C15 C20 -76.6(3) . . . . ?
Pd1 P1 C15 C20 179.0(2) . . . . ?
P2 P1 C15 C20 -115.2(2) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
P1 C15 C16 C17 -174.0(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C19 C20 C15 -0.7(5) . . . . ?
C16 C15 C20 C19 -0.4(5) . . . . ?
P1 C15 C20 C19 174.5(3) . . . . ?
C27 P2 C21 C26 -98.7(3) . . . . ?
C8 P2 C21 C26 14.4(3) . . . . ?
Pd1 P2 C21 C26 124.5(2) . . . . ?
P1 P2 C21 C26 53.0(3) . . . . ?
C27 P2 C21 C22 80.6(3) . . . . ?
C8 P2 C21 C22 -166.3(2) . . . . ?
Pd1 P2 C21 C22 -56.2(3) . . . . ?
P1 P2 C21 C22 -127.8(2) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
P2 C21 C22 C23 -179.7(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
P2 C21 C26 C25 179.8(3) . . . . ?
C21 P2 C27 C32 -141.4(2) . . . . ?
C8 P2 C27 C32 102.6(3) . . . . ?
Pd1 P2 C27 C32 -0.5(3) . . . . ?
P1 P2 C27 C32 58.2(3) . . . . ?
C21 P2 C27 C28 45.0(3) . . . . ?
C8 P2 C27 C28 -71.0(3) . . . . ?
Pd1 P2 C27 C28 -174.2(2) . . . . ?
P1 P2 C27 C28 -115.4(2) . . . . ?
C32 C27 C28 C29 -1.6(5) . . . . ?
P2 C27 C28 C29 172.0(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C28 C27 C32 C31 1.6(5) . . . . ?
P2 C27 C32 C31 -171.9(3) . . . . ?
C30 C31 C32 C27 -0.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.829
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_str0944
_database_code_depnum_ccdc_archive 'CCDC 2114233'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 N4 P2 Pd2 S2'
_chemical_formula_weight         1033.70

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.387(3)
_cell_length_b                   15.923(6)
_cell_length_c                   16.389(6)
_cell_angle_alpha                60.702(5)
_cell_angle_beta                 78.798(6)
_cell_angle_gamma                89.205(6)
_cell_volume                     2086.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    213
_cell_measurement_theta_min      4
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_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  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17464
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.48
_reflns_number_total             9298
_reflns_number_gt                5029
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         9298
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_restrained_S_all      0.789
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.64454(4) 0.18204(2) 0.21343(2) 0.02764(10) Uani 1 1 d . . .
Pd2 Pd 0.80697(4) -0.15599(2) 0.31770(2) 0.02803(10) Uani 1 1 d . . .
S1 S 0.45746(13) 0.25505(8) 0.15185(8) 0.0373(3) Uani 1 1 d . . .
S2 S 0.85198(13) -0.27233(8) 0.45504(8) 0.0369(3) Uani 1 1 d . . .
P1 P 0.68293(12) 0.28423(8) 0.26387(8) 0.0284(3) Uani 1 1 d . . .
P2 P 0.76651(12) -0.25711(8) 0.26670(8) 0.0273(3) Uani 1 1 d . . .
N1 N 0.5930(4) 0.0832(2) 0.1747(2) 0.0271(8) Uani 1 1 d . . .
N2 N 0.7528(4) -0.0450(2) 0.1991(2) 0.0322(9) Uani 1 1 d . . .
N3 N 0.8428(3) -0.0644(2) 0.3683(2) 0.0262(8) Uani 1 1 d . . .
N4 N 0.8120(4) 0.1063(3) 0.2694(2) 0.0310(9) Uani 1 1 d . . .
C1 C 0.6696(5) 0.0124(3) 0.1889(3) 0.0292(11) Uani 1 1 d . . .
C2 C 0.8265(4) 0.0258(4) 0.3195(3) 0.0287(11) Uani 1 1 d . . .
C3 C 0.3819(5) 0.1638(3) 0.1383(3) 0.0333(11) Uani 1 1 d . . .
C4 C 0.4580(5) 0.0861(3) 0.1491(3) 0.0308(11) Uani 1 1 d . . .
C5 C 0.4021(5) 0.0152(3) 0.1359(3) 0.0426(13) Uani 1 1 d . . .
H5A H 0.4576 -0.0367 0.1404 0.051 Uiso 1 1 calc R . .
C6 C 0.2671(6) 0.0199(4) 0.1164(4) 0.0626(17) Uani 1 1 d . . .
H6A H 0.2279 -0.0289 0.1073 0.075 Uiso 1 1 calc R . .
C7 C 0.1882(6) 0.0943(4) 0.1097(4) 0.0609(17) Uani 1 1 d . . .
H7A H 0.0920 0.0960 0.0992 0.073 Uiso 1 1 calc R . .
C8 C 0.2475(5) 0.1670(3) 0.1183(3) 0.0476(14) Uani 1 1 d . . .
H8A H 0.1937 0.2205 0.1102 0.057 Uiso 1 1 calc R . .
C9 C 0.8510(5) -0.2053(3) 0.5137(3) 0.0333(11) Uani 1 1 d . . .
C10 C 0.8470(4) -0.1078(3) 0.4669(3) 0.0296(11) Uani 1 1 d . . .
C11 C 0.8420(5) -0.0559(3) 0.5134(3) 0.0348(11) Uani 1 1 d . . .
H11A H 0.8379 0.0122 0.4793 0.042 Uiso 1 1 calc R . .
C12 C 0.8429(5) -0.1019(4) 0.6088(3) 0.0398(12) Uani 1 1 d . . .
H12A H 0.8397 -0.0663 0.6417 0.048 Uiso 1 1 calc R . .
C13 C 0.8484(5) -0.2002(4) 0.6565(3) 0.0414(13) Uani 1 1 d . . .
H13A H 0.8501 -0.2328 0.7227 0.050 Uiso 1 1 calc R . .
C14 C 0.8516(4) -0.2515(3) 0.6103(3) 0.0338(11) Uani 1 1 d . . .
H14A H 0.8542 -0.3196 0.6445 0.041 Uiso 1 1 calc R . .
C15 C 0.5678(5) 0.3804(3) 0.2434(3) 0.0332(11) Uani 1 1 d . . .
C16 C 0.5811(5) 0.4548(3) 0.1513(4) 0.0459(13) Uani 1 1 d . . .
H16A H 0.6471 0.4529 0.1005 0.055 Uiso 1 1 calc R . .
C17 C 0.4999(6) 0.5318(4) 0.1321(5) 0.0597(17) Uani 1 1 d . . .
H17A H 0.5089 0.5830 0.0681 0.072 Uiso 1 1 calc R . .
C18 C 0.4070(6) 0.5345(4) 0.2046(5) 0.0597(17) Uani 1 1 d . . .
H18A H 0.3525 0.5888 0.1911 0.072 Uiso 1 1 calc R . .
C19 C 0.3900(5) 0.4624(4) 0.2952(4) 0.0520(14) Uani 1 1 d . . .
H19A H 0.3228 0.4648 0.3453 0.062 Uiso 1 1 calc R . .
C20 C 0.4720(5) 0.3842(3) 0.3149(4) 0.0417(13) Uani 1 1 d . . .
H20A H 0.4610 0.3328 0.3790 0.050 Uiso 1 1 calc R . .
C21 C 0.8608(4) 0.3500(3) 0.2101(3) 0.0267(10) Uani 1 1 d . . .
C22 C 0.9044(5) 0.4156(3) 0.2340(3) 0.0306(11) Uani 1 1 d . . .
H22A H 0.8409 0.4257 0.2805 0.037 Uiso 1 1 calc R . .
C23 C 1.0387(5) 0.4664(3) 0.1912(3) 0.0332(11) Uani 1 1 d . . .
H23A H 1.0690 0.5100 0.2098 0.040 Uiso 1 1 calc R . .
C24 C 1.1297(5) 0.4555(3) 0.1225(3) 0.0381(12) Uani 1 1 d . . .
H24A H 1.2226 0.4916 0.0931 0.046 Uiso 1 1 calc R . .
C25 C 1.0873(5) 0.3927(3) 0.0957(3) 0.0381(12) Uani 1 1 d . . .
H25A H 1.1491 0.3866 0.0460 0.046 Uiso 1 1 calc R . .
C26 C 0.9529(5) 0.3373(3) 0.1417(3) 0.0343(11) Uani 1 1 d . . .
H26A H 0.9252 0.2909 0.1258 0.041 Uiso 1 1 calc R . .
C27 C 0.6671(5) 0.2131(3) 0.3918(3) 0.0281(10) Uani 1 1 d . . .
C28 C 0.5437(5) 0.1506(3) 0.4456(3) 0.0365(12) Uani 1 1 d . . .
H28A H 0.4683 0.1480 0.4155 0.044 Uiso 1 1 calc R . .
C29 C 0.5291(5) 0.0925(3) 0.5415(3) 0.0433(13) Uani 1 1 d . . .
H29A H 0.4440 0.0488 0.5779 0.052 Uiso 1 1 calc R . .
C30 C 0.6344(5) 0.0962(3) 0.5856(3) 0.0410(12) Uani 1 1 d . . .
H30A H 0.6225 0.0568 0.6530 0.049 Uiso 1 1 calc R . .
C31 C 0.7580(5) 0.1573(3) 0.5323(3) 0.0383(12) Uani 1 1 d . . .
H31A H 0.8334 0.1591 0.5627 0.046 Uiso 1 1 calc R . .
C32 C 0.7748(5) 0.2157(3) 0.4356(3) 0.0306(10) Uani 1 1 d . . .
H32A H 0.8613 0.2580 0.3990 0.037 Uiso 1 1 calc R . .
C33 C 0.8988(4) -0.2336(3) 0.1602(3) 0.0264(10) Uani 1 1 d . . .
C34 C 0.9821(4) -0.1473(3) 0.1065(3) 0.0287(10) Uani 1 1 d . . .
H34A H 0.9660 -0.0975 0.1224 0.034 Uiso 1 1 calc R . .
C35 C 1.0890(5) -0.1322(3) 0.0297(3) 0.0377(12) Uani 1 1 d . . .
H35A H 1.1493 -0.0728 -0.0073 0.045 Uiso 1 1 calc R . .
C36 C 1.1076(5) -0.2041(3) 0.0071(3) 0.0387(12) Uani 1 1 d . . .
H36A H 1.1816 -0.1940 -0.0463 0.046 Uiso 1 1 calc R . .
C37 C 1.0245(5) -0.2882(3) 0.0578(3) 0.0417(12) Uani 1 1 d . . .
H37A H 1.0400 -0.3372 0.0409 0.050 Uiso 1 1 calc R . .
C38 C 0.9164(5) -0.3035(3) 0.1348(3) 0.0378(12) Uani 1 1 d . . .
H38A H 0.8544 -0.3622 0.1700 0.045 Uiso 1 1 calc R . .
C39 C 0.7750(5) -0.3841(3) 0.3445(3) 0.0290(10) Uani 1 1 d . . .
C40 C 0.6594(5) -0.4520(3) 0.3846(3) 0.0380(12) Uani 1 1 d . . .
H40A H 0.5658 -0.4329 0.3727 0.046 Uiso 1 1 calc R . .
C41 C 0.6754(6) -0.5463(3) 0.4412(3) 0.0464(13) Uani 1 1 d . . .
H41A H 0.5929 -0.5927 0.4689 0.056 Uiso 1 1 calc R . .
C42 C 0.8087(6) -0.5757(3) 0.4589(3) 0.0465(14) Uani 1 1 d . . .
H42A H 0.8188 -0.6422 0.4988 0.056 Uiso 1 1 calc R . .
C43 C 0.9271(6) -0.5095(3) 0.4193(3) 0.0405(13) Uani 1 1 d . . .
H43A H 1.0205 -0.5295 0.4305 0.049 Uiso 1 1 calc R . .
C44 C 0.9105(5) -0.4136(3) 0.3630(3) 0.0365(12) Uani 1 1 d . . .
H44A H 0.9924 -0.3669 0.3365 0.044 Uiso 1 1 calc R . .
C45 C 0.5911(5) -0.2456(3) 0.2370(3) 0.0288(10) Uani 1 1 d . . .
C46 C 0.5718(5) -0.2295(3) 0.1489(3) 0.0337(11) Uani 1 1 d . . .
H46A H 0.6538 -0.2249 0.1022 0.040 Uiso 1 1 calc R . .
C47 C 0.4372(5) -0.2202(3) 0.1288(3) 0.0403(12) Uani 1 1 d . . .
H47A H 0.4256 -0.2065 0.0673 0.048 Uiso 1 1 calc R . .
C48 C 0.3182(5) -0.2306(3) 0.1972(4) 0.0425(13) Uani 1 1 d . . .
H48A H 0.2232 -0.2279 0.1846 0.051 Uiso 1 1 calc R . .
C49 C 0.3359(5) -0.2450(3) 0.2838(3) 0.0443(13) Uani 1 1 d . . .
H49A H 0.2535 -0.2503 0.3306 0.053 Uiso 1 1 calc R . .
C50 C 0.4702(5) -0.2516(3) 0.3027(3) 0.0395(12) Uani 1 1 d . . .
H50A H 0.4815 -0.2607 0.3628 0.047 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
Pd1 N4 2.048(4) . ?
Pd1 N1 2.058(3) . ?
Pd1 P1 2.2159(13) . ?
Pd1 S1 2.2221(13) . ?
Pd2 N2 2.040(3) . ?
Pd2 N3 2.057(3) . ?
Pd2 P2 2.2119(13) . ?
Pd2 S2 2.2234(13) . ?
S1 C3 1.752(4) . ?
S2 C9 1.751(4) . ?
P1 C15 1.794(5) . ?
P1 C21 1.799(4) . ?
P1 C27 1.806(4) . ?
P2 C45 1.788(4) . ?
P2 C39 1.798(4) . ?
P2 C33 1.806(4) . ?
N1 C1 1.275(5) . ?
N1 C4 1.404(5) . ?
N2 C1 1.164(5) . ?
N3 C2 1.283(5) . ?
N3 C10 1.422(5) . ?
N4 C2 1.159(5) . ?
C3 C8 1.358(6) . ?
C3 C4 1.372(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.358(6) . ?
C6 C7 1.359(7) . ?
C7 C8 1.370(6) . ?
C9 C10 1.358(6) . ?
C9 C14 1.382(5) . ?
C10 C11 1.366(6) . ?
C11 C12 1.367(5) . ?
C12 C13 1.371(6) . ?
C13 C14 1.355(6) . ?
C15 C20 1.357(6) . ?
C15 C16 1.371(6) . ?
C16 C17 1.368(6) . ?
C17 C18 1.351(7) . ?
C18 C19 1.338(7) . ?
C19 C20 1.387(6) . ?
C21 C26 1.372(6) . ?
C21 C22 1.374(5) . ?
C22 C23 1.366(5) . ?
C23 C24 1.357(6) . ?
C24 C25 1.364(6) . ?
C25 C26 1.396(6) . ?
C27 C32 1.359(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.357(6) . ?
C29 C30 1.352(6) . ?
C30 C31 1.364(6) . ?
C31 C32 1.366(5) . ?
C33 C34 1.361(5) . ?
C33 C38 1.364(6) . ?
C34 C35 1.367(5) . ?
C35 C36 1.365(6) . ?
C36 C37 1.334(6) . ?
C37 C38 1.374(6) . ?
C39 C40 1.355(5) . ?
C39 C44 1.387(6) . ?
C40 C41 1.351(6) . ?
C41 C42 1.364(6) . ?
C42 C43 1.361(6) . ?
C43 C44 1.369(6) . ?
C45 C50 1.372(6) . ?
C45 C46 1.387(5) . ?
C46 C47 1.355(6) . ?
C47 C48 1.368(6) . ?
C48 C49 1.366(6) . ?
C49 C50 1.347(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N1 91.13(14) . . ?
N4 Pd1 P1 90.62(10) . . ?
N1 Pd1 P1 175.32(10) . . ?
N4 Pd1 S1 175.80(10) . . ?
N1 Pd1 S1 84.75(10) . . ?
P1 Pd1 S1 93.43(5) . . ?
N2 Pd2 N3 91.18(14) . . ?
N2 Pd2 P2 89.90(11) . . ?
N3 Pd2 P2 178.69(10) . . ?
N2 Pd2 S2 174.65(11) . . ?
N3 Pd2 S2 85.27(10) . . ?
P2 Pd2 S2 93.61(5) . . ?
C3 S1 Pd1 99.03(15) . . ?
C9 S2 Pd2 98.42(15) . . ?
C15 P1 C21 101.5(2) . . ?
C15 P1 C27 106.8(2) . . ?
C21 P1 C27 108.71(19) . . ?
C15 P1 Pd1 119.63(14) . . ?
C21 P1 Pd1 112.86(15) . . ?
C27 P1 Pd1 106.91(14) . . ?
C45 P2 C39 106.18(19) . . ?
C45 P2 C33 106.89(19) . . ?
C39 P2 C33 102.0(2) . . ?
C45 P2 Pd2 110.46(15) . . ?
C39 P2 Pd2 118.29(14) . . ?
C33 P2 Pd2 112.11(14) . . ?
C1 N1 C4 120.9(4) . . ?
C1 N1 Pd1 120.4(3) . . ?
C4 N1 Pd1 117.6(3) . . ?
C1 N2 Pd2 132.7(3) . . ?
C2 N3 C10 120.9(4) . . ?
C2 N3 Pd2 120.0(3) . . ?
C10 N3 Pd2 117.0(3) . . ?
C2 N4 Pd1 135.6(3) . . ?
N2 C1 N1 172.4(5) . . ?
N4 C2 N3 174.7(5) . . ?
C8 C3 C4 118.4(4) . . ?
C8 C3 S1 121.6(4) . . ?
C4 C3 S1 120.0(3) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 N1 116.4(4) . . ?
C5 C4 N1 122.8(4) . . ?
C6 C5 C4 119.6(5) . . ?
C5 C6 C7 120.0(5) . . ?
C6 C7 C8 120.0(5) . . ?
C3 C8 C7 121.1(5) . . ?
C10 C9 C14 118.3(4) . . ?
C10 C9 S2 121.5(3) . . ?
C14 C9 S2 120.2(3) . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 N3 115.9(4) . . ?
C11 C10 N3 122.6(4) . . ?
C10 C11 C12 119.9(4) . . ?
C11 C12 C13 119.0(4) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C9 120.5(4) . . ?
C20 C15 C16 118.8(5) . . ?
C20 C15 P1 123.2(4) . . ?
C16 C15 P1 117.9(4) . . ?
C17 C16 C15 120.4(5) . . ?
C18 C17 C16 119.6(6) . . ?
C19 C18 C17 121.4(6) . . ?
C18 C19 C20 119.1(5) . . ?
C15 C20 C19 120.6(5) . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 P1 119.8(3) . . ?
C22 C21 P1 120.9(3) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C25 119.8(4) . . ?
C24 C25 C26 119.8(4) . . ?
C21 C26 C25 119.8(4) . . ?
C32 C27 C28 119.3(4) . . ?
C32 C27 P1 122.7(3) . . ?
C28 C27 P1 117.9(3) . . ?
C29 C28 C27 120.3(4) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C31 119.3(4) . . ?
C30 C31 C32 120.8(4) . . ?
C27 C32 C31 119.7(4) . . ?
C34 C33 C38 120.2(4) . . ?
C34 C33 P2 120.2(3) . . ?
C38 C33 P2 119.5(3) . . ?
C33 C34 C35 120.1(4) . . ?
C36 C35 C34 118.7(4) . . ?
C37 C36 C35 121.7(5) . . ?
C36 C37 C38 119.7(5) . . ?
C33 C38 C37 119.4(4) . . ?
C40 C39 C44 118.5(4) . . ?
C40 C39 P2 124.6(4) . . ?
C44 C39 P2 116.9(3) . . ?
C41 C40 C39 120.9(5) . . ?
C40 C41 C42 120.7(5) . . ?
C43 C42 C41 119.8(4) . . ?
C42 C43 C44 119.4(5) . . ?
C43 C44 C39 120.5(4) . . ?
C50 C45 C46 118.0(4) . . ?
C50 C45 P2 119.6(3) . . ?
C46 C45 P2 122.4(3) . . ?
C47 C46 C45 120.7(4) . . ?
C46 C47 C48 119.8(4) . . ?
C49 C48 C47 120.0(4) . . ?
C50 C49 C48 119.9(5) . . ?
C49 C50 C45 121.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Pd1 S1 C3 0.6(15) . . . . ?
N1 Pd1 S1 C3 11.34(18) . . . . ?
P1 Pd1 S1 C3 -164.33(15) . . . . ?
N2 Pd2 S2 C9 -38.1(11) . . . . ?
N3 Pd2 S2 C9 10.37(17) . . . . ?
P2 Pd2 S2 C9 -168.96(15) . . . . ?
N4 Pd1 P1 C15 -178.6(2) . . . . ?
N1 Pd1 P1 C15 -66.7(13) . . . . ?
S1 Pd1 P1 C15 0.32(19) . . . . ?
N4 Pd1 P1 C21 62.21(17) . . . . ?
N1 Pd1 P1 C21 174.1(12) . . . . ?
S1 Pd1 P1 C21 -118.88(14) . . . . ?
N4 Pd1 P1 C27 -57.27(18) . . . . ?
N1 Pd1 P1 C27 54.6(13) . . . . ?
S1 Pd1 P1 C27 121.64(15) . . . . ?
N2 Pd2 P2 C45 -51.25(18) . . . . ?
N3 Pd2 P2 C45 94(4) . . . . ?
S2 Pd2 P2 C45 124.71(15) . . . . ?
N2 Pd2 P2 C39 -173.83(19) . . . . ?
N3 Pd2 P2 C39 -29(4) . . . . ?
S2 Pd2 P2 C39 2.13(17) . . . . ?
N2 Pd2 P2 C33 67.85(17) . . . . ?
N3 Pd2 P2 C33 -147(4) . . . . ?
S2 Pd2 P2 C33 -116.19(15) . . . . ?
N4 Pd1 N1 C1 -2.6(3) . . . . ?
P1 Pd1 N1 C1 -114.5(12) . . . . ?
S1 Pd1 N1 C1 178.1(3) . . . . ?
N4 Pd1 N1 C4 166.0(3) . . . . ?
P1 Pd1 N1 C4 54.1(14) . . . . ?
S1 Pd1 N1 C4 -13.3(3) . . . . ?
N3 Pd2 N2 C1 -52.6(5) . . . . ?
P2 Pd2 N2 C1 126.6(4) . . . . ?
S2 Pd2 N2 C1 -4.4(15) . . . . ?
N2 Pd2 N3 C2 -0.8(3) . . . . ?
P2 Pd2 N3 C2 -146(4) . . . . ?
S2 Pd2 N3 C2 -176.8(3) . . . . ?
N2 Pd2 N3 C10 162.9(3) . . . . ?
P2 Pd2 N3 C10 18(5) . . . . ?
S2 Pd2 N3 C10 -13.1(3) . . . . ?
N1 Pd1 N4 C2 -46.8(5) . . . . ?
P1 Pd1 N4 C2 128.8(5) . . . . ?
S1 Pd1 N4 C2 -36.2(18) . . . . ?
Pd2 N2 C1 N1 103(3) . . . . ?
C4 N1 C1 N2 154(3) . . . . ?
Pd1 N1 C1 N2 -38(4) . . . . ?
Pd1 N4 C2 N3 76(5) . . . . ?
C10 N3 C2 N4 -179(100) . . . . ?
Pd2 N3 C2 N4 -16(5) . . . . ?
Pd1 S1 C3 C8 168.0(4) . . . . ?
Pd1 S1 C3 C4 -11.1(4) . . . . ?
C8 C3 C4 C5 2.8(7) . . . . ?
S1 C3 C4 C5 -178.1(3) . . . . ?
C8 C3 C4 N1 -176.7(4) . . . . ?
S1 C3 C4 N1 2.4(5) . . . . ?
C1 N1 C4 C3 178.1(4) . . . . ?
Pd1 N1 C4 C3 9.5(5) . . . . ?
C1 N1 C4 C5 -1.4(6) . . . . ?
Pd1 N1 C4 C5 -170.0(3) . . . . ?
C3 C4 C5 C6 -3.1(7) . . . . ?
N1 C4 C5 C6 176.4(4) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 3.0(9) . . . . ?
C4 C3 C8 C7 0.4(7) . . . . ?
S1 C3 C8 C7 -178.7(4) . . . . ?
C6 C7 C8 C3 -3.3(9) . . . . ?
Pd2 S2 C9 C10 -9.2(4) . . . . ?
Pd2 S2 C9 C14 169.5(3) . . . . ?
C14 C9 C10 C11 -0.7(7) . . . . ?
S2 C9 C10 C11 178.0(3) . . . . ?
C14 C9 C10 N3 -178.4(4) . . . . ?
S2 C9 C10 N3 0.4(6) . . . . ?
C2 N3 C10 C9 174.1(4) . . . . ?
Pd2 N3 C10 C9 10.5(5) . . . . ?
C2 N3 C10 C11 -3.6(6) . . . . ?
Pd2 N3 C10 C11 -167.2(3) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
N3 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C9 0.8(7) . . . . ?
C10 C9 C14 C13 -0.1(7) . . . . ?
S2 C9 C14 C13 -178.9(3) . . . . ?
C21 P1 C15 C20 -123.6(4) . . . . ?
C27 P1 C15 C20 -9.9(4) . . . . ?
Pd1 P1 C15 C20 111.5(4) . . . . ?
C21 P1 C15 C16 54.4(4) . . . . ?
C27 P1 C15 C16 168.1(3) . . . . ?
Pd1 P1 C15 C16 -70.5(4) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
P1 C15 C16 C17 -177.6(4) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
P1 C15 C20 C19 177.3(3) . . . . ?
C18 C19 C20 C15 -0.2(7) . . . . ?
C15 P1 C21 C26 -126.1(3) . . . . ?
C27 P1 C21 C26 121.6(3) . . . . ?
Pd1 P1 C21 C26 3.2(4) . . . . ?
C15 P1 C21 C22 51.7(4) . . . . ?
C27 P1 C21 C22 -60.6(4) . . . . ?
Pd1 P1 C21 C22 -179.0(3) . . . . ?
C26 C21 C22 C23 -0.9(6) . . . . ?
P1 C21 C22 C23 -178.7(3) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 -2.4(7) . . . . ?
C22 C21 C26 C25 -1.7(6) . . . . ?
P1 C21 C26 C25 176.1(3) . . . . ?
C24 C25 C26 C21 3.4(6) . . . . ?
C15 P1 C27 C32 -106.4(4) . . . . ?
C21 P1 C27 C32 2.4(4) . . . . ?
Pd1 P1 C27 C32 124.5(3) . . . . ?
C15 P1 C27 C28 77.0(4) . . . . ?
C21 P1 C27 C28 -174.2(3) . . . . ?
Pd1 P1 C27 C28 -52.1(4) . . . . ?
C32 C27 C28 C29 0.5(7) . . . . ?
P1 C27 C28 C29 177.2(4) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 -1.9(7) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C28 C27 C32 C31 -0.9(6) . . . . ?
P1 C27 C32 C31 -177.5(3) . . . . ?
C30 C31 C32 C27 0.0(7) . . . . ?
C45 P2 C33 C34 103.8(3) . . . . ?
C39 P2 C33 C34 -145.0(3) . . . . ?
Pd2 P2 C33 C34 -17.4(4) . . . . ?
C45 P2 C33 C38 -77.3(4) . . . . ?
C39 P2 C33 C38 34.0(4) . . . . ?
Pd2 P2 C33 C38 161.5(3) . . . . ?
C38 C33 C34 C35 -3.4(6) . . . . ?
P2 C33 C34 C35 175.5(3) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C35 C36 C37 C38 0.4(7) . . . . ?
C34 C33 C38 C37 3.8(6) . . . . ?
P2 C33 C38 C37 -175.2(3) . . . . ?
C36 C37 C38 C33 -2.3(7) . . . . ?
C45 P2 C39 C40 -10.9(4) . . . . ?
C33 P2 C39 C40 -122.7(4) . . . . ?
Pd2 P2 C39 C40 113.8(4) . . . . ?
C45 P2 C39 C44 168.3(3) . . . . ?
C33 P2 C39 C44 56.5(4) . . . . ?
Pd2 P2 C39 C44 -67.0(4) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
P2 C39 C40 C41 179.0(3) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C44 1.0(7) . . . . ?
C42 C43 C44 C39 -1.6(7) . . . . ?
C40 C39 C44 C43 1.1(6) . . . . ?
P2 C39 C44 C43 -178.1(3) . . . . ?
C39 P2 C45 C50 77.1(4) . . . . ?
C33 P2 C45 C50 -174.5(4) . . . . ?
Pd2 P2 C45 C50 -52.3(4) . . . . ?
C39 P2 C45 C46 -103.6(4) . . . . ?
C33 P2 C45 C46 4.8(4) . . . . ?
Pd2 P2 C45 C46 127.0(3) . . . . ?
C50 C45 C46 C47 -0.1(6) . . . . ?
P2 C45 C46 C47 -179.4(3) . . . . ?
C45 C46 C47 C48 -2.6(7) . . . . ?
C46 C47 C48 C49 3.6(7) . . . . ?
C47 C48 C49 C50 -1.9(7) . . . . ?
C48 C49 C50 C45 -0.9(7) . . . . ?
C46 C45 C50 C49 1.8(7) . . . . ?
P2 C45 C50 C49 -178.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_str0963
_database_code_depnum_ccdc_archive 'CCDC 2114234'
loop_
_audit_author_name
_audit_author_address
'Graeme Hogarth'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H23 Cl11 Hg N6 Pd S'
_chemical_formula_weight         1244.58

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'
S S 0.1246 0.1234 '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'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   13.321(3)
_cell_length_b                   12.444(3)
_cell_length_c                   24.332(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.025(4)
_cell_angle_gamma                90.00
_cell_volume                     4003.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    168
_cell_measurement_theta_min      6
_cell_measurement_theta_max      32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_T_max  0.5149
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_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  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32724
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         28.50
_reflns_number_total             9331
_reflns_number_gt                5356
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9331
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_restrained_S_all      0.798
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.719077(15) 0.317758(16) 0.573041(9) 0.03132(7) Uani 1 1 d . . .
Pd1 Pd 0.88746(3) 0.49955(3) 0.525442(15) 0.02420(10) Uani 1 1 d . . .
S1 S 0.90900(9) 0.33167(10) 0.55716(5) 0.0264(3) Uani 1 1 d . . .
N1 N 0.8785(3) 0.4295(3) 0.45018(16) 0.0238(9) Uani 1 1 d . . .
N2 N 0.8465(3) 0.5334(3) 0.36376(18) 0.0370(11) Uani 1 1 d . . .
N3 N 0.8535(3) 0.6597(3) 0.50673(16) 0.0243(9) Uani 1 1 d . . .
N4 N 0.8963(3) 0.5588(3) 0.60303(16) 0.0276(10) Uani 1 1 d . . .
N5 N 0.6561(3) 0.3601(3) 0.47868(16) 0.0264(10) Uani 1 1 d . . .
N6 N 0.6517(3) 0.4981(3) 0.56449(17) 0.0265(10) Uani 1 1 d . . .
C1 C 0.8618(4) 0.4829(4) 0.4038(2) 0.0267(12) Uani 1 1 d . . .
C2 C 0.8947(3) 0.3184(4) 0.44625(19) 0.0247(11) Uani 1 1 d . . .
C3 C 0.8955(3) 0.2654(4) 0.3969(2) 0.0271(12) Uani 1 1 d . . .
H3A H 0.8858 0.3043 0.3631 0.033 Uiso 1 1 calc R . .
C4 C 0.9102(3) 0.1565(4) 0.3963(2) 0.0337(13) Uani 1 1 d . . .
H4A H 0.9115 0.1206 0.3620 0.040 Uiso 1 1 calc R . .
C5 C 0.9231(4) 0.0987(4) 0.4447(2) 0.0321(13) Uani 1 1 d . . .
H5A H 0.9329 0.0231 0.4441 0.038 Uiso 1 1 calc R . .
C6 C 0.9218(3) 0.1516(4) 0.4939(2) 0.0284(12) Uani 1 1 d . . .
H6A H 0.9312 0.1127 0.5278 0.034 Uiso 1 1 calc R . .
C7 C 0.9070(3) 0.2614(4) 0.4946(2) 0.0230(11) Uani 1 1 d . . .
C8 C 0.8335(3) 0.7100(4) 0.4591(2) 0.0319(13) Uani 1 1 d . . .
H8A H 0.8400 0.6722 0.4258 0.038 Uiso 1 1 calc R . .
C9 C 0.8031(4) 0.8168(4) 0.4561(2) 0.0373(14) Uani 1 1 d . . .
H9A H 0.7871 0.8502 0.4210 0.045 Uiso 1 1 calc R . .
C10 C 0.7961(4) 0.8736(4) 0.5030(2) 0.0385(14) Uani 1 1 d . . .
H10A H 0.7747 0.9465 0.5009 0.046 Uiso 1 1 calc R . .
C11 C 0.8201(4) 0.8250(4) 0.5534(2) 0.0323(13) Uani 1 1 d . . .
C12 C 0.8134(4) 0.8776(4) 0.6052(2) 0.0382(14) Uani 1 1 d . . .
H12A H 0.7927 0.9506 0.6056 0.046 Uiso 1 1 calc R . .
C13 C 0.8357(4) 0.8255(4) 0.6525(2) 0.0432(15) Uani 1 1 d . . .
H13A H 0.8313 0.8627 0.6862 0.052 Uiso 1 1 calc R . .
C14 C 0.8659(4) 0.7168(4) 0.6546(2) 0.0331(13) Uani 1 1 d . . .
C15 C 0.8903(4) 0.6593(4) 0.7036(2) 0.0379(14) Uani 1 1 d . . .
H15A H 0.8876 0.6929 0.7384 0.045 Uiso 1 1 calc R . .
C16 C 0.9179(4) 0.5552(4) 0.7008(2) 0.0421(15) Uani 1 1 d . . .
H16A H 0.9352 0.5149 0.7338 0.050 Uiso 1 1 calc R . .
C17 C 0.9208(4) 0.5077(4) 0.6498(2) 0.0339(13) Uani 1 1 d . . .
H17A H 0.9415 0.4348 0.6486 0.041 Uiso 1 1 calc R . .
C18 C 0.8479(3) 0.7172(4) 0.5539(2) 0.0265(12) Uani 1 1 d . . .
C19 C 0.8707(3) 0.6633(4) 0.6050(2) 0.0265(12) Uani 1 1 d . . .
C20 C 0.6605(3) 0.2952(4) 0.4369(2) 0.0307(13) Uani 1 1 d . . .
H20A H 0.6818 0.2233 0.4443 0.037 Uiso 1 1 calc R . .
C21 C 0.6357(4) 0.3261(4) 0.3822(2) 0.0347(13) Uani 1 1 d . . .
H21A H 0.6396 0.2759 0.3531 0.042 Uiso 1 1 calc R . .
C22 C 0.6064(4) 0.4265(4) 0.3707(2) 0.0360(14) Uani 1 1 d . . .
H22A H 0.5896 0.4483 0.3333 0.043 Uiso 1 1 calc R . .
C23 C 0.6002(3) 0.5005(4) 0.4138(2) 0.0294(12) Uani 1 1 d . . .
C24 C 0.5675(4) 0.6075(4) 0.4047(2) 0.0348(14) Uani 1 1 d . . .
H24A H 0.5487 0.6330 0.3681 0.042 Uiso 1 1 calc R . .
C25 C 0.5632(4) 0.6724(4) 0.4477(2) 0.0385(14) Uani 1 1 d . . .
H25A H 0.5400 0.7440 0.4410 0.046 Uiso 1 1 calc R . .
C26 C 0.5920(3) 0.6392(4) 0.5036(2) 0.0285(12) Uani 1 1 d . . .
C27 C 0.5891(4) 0.7067(4) 0.5494(2) 0.0370(14) Uani 1 1 d . . .
H27A H 0.5681 0.7794 0.5446 0.044 Uiso 1 1 calc R . .
C28 C 0.6165(4) 0.6667(4) 0.6005(2) 0.0369(14) Uani 1 1 d . . .
H28A H 0.6139 0.7109 0.6321 0.044 Uiso 1 1 calc R . .
C29 C 0.6481(4) 0.5628(4) 0.6067(2) 0.0331(13) Uani 1 1 d . . .
H29A H 0.6683 0.5363 0.6430 0.040 Uiso 1 1 calc R . .
C30 C 0.6275(3) 0.4628(4) 0.4675(2) 0.0264(12) Uani 1 1 d . . .
C31 C 0.6238(3) 0.5349(4) 0.5133(2) 0.0256(12) Uani 1 1 d . . .
C40 C 0.5053(4) 0.0404(4) 0.6209(2) 0.0402(14) Uani 1 1 d . . .
H40A H 0.5575 0.0895 0.6085 0.048 Uiso 1 1 calc R . .
C41 C 0.2678(4) 0.3397(4) 0.7355(2) 0.0499(16) Uani 1 1 d . . .
H41A H 0.2398 0.3628 0.6974 0.060 Uiso 1 1 calc R . .
C42 C 0.9024(4) 0.1570(4) 0.7001(2) 0.0488(16) Uani 1 1 d . . .
H42A H 0.8433 0.1898 0.6768 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.68842(11) 0.12373(10) 0.55068(6) 0.0443(4) Uani 1 1 d . . .
Cl2 Cl 0.69410(11) 0.31980(12) 0.67257(6) 0.0524(4) Uani 1 1 d . . .
Cl3 Cl 0.43253(12) 0.11415(11) 0.66251(6) 0.0487(4) Uani 1 1 d . . .
Cl4 Cl 0.43199(12) -0.00857(12) 0.56278(6) 0.0550(4) Uani 1 1 d . . .
Cl5 Cl 0.56706(13) -0.06318(12) 0.65833(6) 0.0649(5) Uani 1 1 d . . .
Cl6 Cl 0.39730(12) 0.36630(14) 0.74504(6) 0.0626(5) Uani 1 1 d . . .
Cl7 Cl 0.24817(14) 0.20218(13) 0.74171(8) 0.0724(5) Uani 1 1 d . . .
Cl8 Cl 0.20559(12) 0.41020(11) 0.78312(7) 0.0560(4) Uani 1 1 d . . .
Cl9 Cl 0.96722(14) 0.25699(12) 0.74024(7) 0.0698(5) Uani 1 1 d . . .
Cl10 Cl 0.98182(13) 0.09761(12) 0.65726(6) 0.0582(4) Uani 1 1 d . . .
Cl11 Cl 0.85924(15) 0.06048(13) 0.74339(7) 0.0745(5) 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
Hg1 N5 2.405(4) . ?
Hg1 N6 2.416(4) . ?
Hg1 Cl2 2.4845(15) . ?
Hg1 Cl1 2.4977(14) . ?
Hg1 S1 2.6114(14) . ?
Pd1 N4 2.017(4) . ?
Pd1 N1 2.018(4) . ?
Pd1 N3 2.082(4) . ?
Pd1 S1 2.2334(13) . ?
S1 C7 1.753(5) . ?
N1 C1 1.304(6) . ?
N1 C2 1.405(6) . ?
N2 C1 1.157(6) . ?
N3 C8 1.314(6) . ?
N3 C18 1.361(6) . ?
N4 C17 1.310(6) . ?
N4 C19 1.346(5) . ?
N5 C20 1.306(6) . ?
N5 C30 1.352(6) . ?
N6 C29 1.311(6) . ?
N6 C31 1.336(5) . ?
C2 C7 1.366(6) . ?
C2 C3 1.370(6) . ?
C3 C4 1.369(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.369(6) . ?
C6 C7 1.380(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.354(7) . ?
C10 C11 1.370(7) . ?
C11 C18 1.392(6) . ?
C11 C12 1.432(7) . ?
C12 C13 1.322(7) . ?
C13 C14 1.410(7) . ?
C14 C19 1.387(7) . ?
C14 C15 1.395(7) . ?
C15 C16 1.351(7) . ?
C16 C17 1.378(6) . ?
C18 C19 1.413(6) . ?
C20 C21 1.386(7) . ?
C21 C22 1.327(6) . ?
C22 C23 1.405(7) . ?
C23 C30 1.394(6) . ?
C23 C24 1.409(6) . ?
C24 C25 1.329(7) . ?
C25 C26 1.428(7) . ?
C26 C31 1.376(6) . ?
C26 C27 1.401(7) . ?
C27 C28 1.347(7) . ?
C28 C29 1.363(6) . ?
C30 C31 1.436(6) . ?
C40 Cl5 1.727(5) . ?
C40 Cl4 1.729(5) . ?
C40 Cl3 1.745(5) . ?
C41 Cl7 1.741(5) . ?
C41 Cl8 1.741(6) . ?
C41 Cl6 1.743(6) . ?
C42 Cl10 1.738(6) . ?
C42 Cl11 1.741(6) . ?
C42 Cl9 1.744(5) . ?

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
N5 Hg1 N6 68.37(14) . . ?
N5 Hg1 Cl2 148.83(10) . . ?
N6 Hg1 Cl2 88.96(10) . . ?
N5 Hg1 Cl1 88.59(10) . . ?
N6 Hg1 Cl1 146.07(9) . . ?
Cl2 Hg1 Cl1 100.63(5) . . ?
N5 Hg1 S1 94.34(9) . . ?
N6 Hg1 S1 106.40(9) . . ?
Cl2 Hg1 S1 113.03(4) . . ?
Cl1 Hg1 S1 99.64(4) . . ?
N4 Pd1 N1 175.87(16) . . ?
N4 Pd1 N3 80.84(16) . . ?
N1 Pd1 N3 103.17(15) . . ?
N4 Pd1 S1 91.62(12) . . ?
N1 Pd1 S1 84.29(11) . . ?
N3 Pd1 S1 170.54(12) . . ?
C7 S1 Pd1 100.30(17) . . ?
C7 S1 Hg1 100.55(15) . . ?
Pd1 S1 Hg1 91.56(4) . . ?
C1 N1 C2 117.0(4) . . ?
C1 N1 Pd1 123.4(3) . . ?
C2 N1 Pd1 119.6(3) . . ?
C8 N3 C18 117.8(4) . . ?
C8 N3 Pd1 131.6(3) . . ?
C18 N3 Pd1 110.6(3) . . ?
C17 N4 C19 118.4(4) . . ?
C17 N4 Pd1 128.0(3) . . ?
C19 N4 Pd1 113.6(3) . . ?
C20 N5 C30 117.8(4) . . ?
C20 N5 Hg1 124.3(3) . . ?
C30 N5 Hg1 117.2(3) . . ?
C29 N6 C31 119.2(4) . . ?
C29 N6 Hg1 123.4(3) . . ?
C31 N6 Hg1 117.2(3) . . ?
N2 C1 N1 177.6(5) . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 N1 117.1(4) . . ?
C3 C2 N1 123.4(4) . . ?
C4 C3 C2 120.2(5) . . ?
C3 C4 C5 120.8(5) . . ?
C6 C5 C4 119.0(5) . . ?
C5 C6 C7 120.2(5) . . ?
C2 C7 C6 120.4(5) . . ?
C2 C7 S1 118.4(4) . . ?
C6 C7 S1 121.1(4) . . ?
N3 C8 C9 121.9(5) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 119.4(5) . . ?
C10 C11 C18 117.7(5) . . ?
C10 C11 C12 123.6(5) . . ?
C18 C11 C12 118.6(5) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 122.3(5) . . ?
C19 C14 C15 117.8(5) . . ?
C19 C14 C13 118.2(5) . . ?
C15 C14 C13 124.0(5) . . ?
C16 C15 C14 119.1(5) . . ?
C15 C16 C17 119.6(5) . . ?
N4 C17 C16 122.8(5) . . ?
N3 C18 C11 122.8(5) . . ?
N3 C18 C19 117.7(4) . . ?
C11 C18 C19 119.6(5) . . ?
N4 C19 C14 122.2(5) . . ?
N4 C19 C18 117.1(5) . . ?
C14 C19 C18 120.7(5) . . ?
N5 C20 C21 123.2(5) . . ?
C22 C21 C20 119.5(5) . . ?
C21 C22 C23 120.2(5) . . ?
C30 C23 C22 116.5(5) . . ?
C30 C23 C24 120.3(5) . . ?
C22 C23 C24 123.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
C24 C25 C26 122.7(5) . . ?
C31 C26 C27 117.8(5) . . ?
C31 C26 C25 118.6(5) . . ?
C27 C26 C25 123.6(5) . . ?
C28 C27 C26 118.8(5) . . ?
C27 C28 C29 120.0(5) . . ?
N6 C29 C28 122.3(5) . . ?
N5 C30 C23 122.8(5) . . ?
N5 C30 C31 118.0(4) . . ?
C23 C30 C31 119.2(5) . . ?
N6 C31 C26 121.9(5) . . ?
N6 C31 C30 118.5(4) . . ?
C26 C31 C30 119.6(5) . . ?
Cl5 C40 Cl4 110.7(3) . . ?
Cl5 C40 Cl3 110.5(3) . . ?
Cl4 C40 Cl3 111.2(3) . . ?
Cl7 C41 Cl8 110.4(3) . . ?
Cl7 C41 Cl6 109.4(3) . . ?
Cl8 C41 Cl6 111.1(3) . . ?
Cl10 C42 Cl11 109.9(3) . . ?
Cl10 C42 Cl9 110.1(3) . . ?
Cl11 C42 Cl9 109.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Pd1 S1 C7 -178.66(18) . . . . ?
N1 Pd1 S1 C7 1.90(18) . . . . ?
N3 Pd1 S1 C7 144.4(6) . . . . ?
N4 Pd1 S1 Hg1 80.32(11) . . . . ?
N1 Pd1 S1 Hg1 -99.12(11) . . . . ?
N3 Pd1 S1 Hg1 43.4(6) . . . . ?
N5 Hg1 S1 C7 -44.42(19) . . . . ?
N6 Hg1 S1 C7 -113.14(19) . . . . ?
Cl2 Hg1 S1 C7 150.87(17) . . . . ?
Cl1 Hg1 S1 C7 44.88(17) . . . . ?
N5 Hg1 S1 Pd1 56.35(10) . . . . ?
N6 Hg1 S1 Pd1 -12.36(11) . . . . ?
Cl2 Hg1 S1 Pd1 -108.36(5) . . . . ?
Cl1 Hg1 S1 Pd1 145.65(5) . . . . ?
N4 Pd1 N1 C1 170.5(19) . . . . ?
N3 Pd1 N1 C1 4.1(4) . . . . ?
S1 Pd1 N1 C1 178.3(4) . . . . ?
N4 Pd1 N1 C2 -12(2) . . . . ?
N3 Pd1 N1 C2 -178.4(3) . . . . ?
S1 Pd1 N1 C2 -4.3(3) . . . . ?
N4 Pd1 N3 C8 179.1(4) . . . . ?
N1 Pd1 N3 C8 -1.9(4) . . . . ?
S1 Pd1 N3 C8 -143.4(5) . . . . ?
N4 Pd1 N3 C18 -4.2(3) . . . . ?
N1 Pd1 N3 C18 174.8(3) . . . . ?
S1 Pd1 N3 C18 33.3(8) . . . . ?
N1 Pd1 N4 C17 16(2) . . . . ?
N3 Pd1 N4 C17 -177.6(4) . . . . ?
S1 Pd1 N4 C17 8.1(4) . . . . ?
N1 Pd1 N4 C19 -162(2) . . . . ?
N3 Pd1 N4 C19 4.3(3) . . . . ?
S1 Pd1 N4 C19 -169.9(3) . . . . ?
N6 Hg1 N5 C20 178.0(4) . . . . ?
Cl2 Hg1 N5 C20 -135.9(3) . . . . ?
Cl1 Hg1 N5 C20 -27.5(4) . . . . ?
S1 Hg1 N5 C20 72.0(4) . . . . ?
N6 Hg1 N5 C30 7.7(3) . . . . ?
Cl2 Hg1 N5 C30 53.8(4) . . . . ?
Cl1 Hg1 N5 C30 162.2(3) . . . . ?
S1 Hg1 N5 C30 -98.2(3) . . . . ?
N5 Hg1 N6 C29 178.4(4) . . . . ?
Cl2 Hg1 N6 C29 20.3(4) . . . . ?
Cl1 Hg1 N6 C29 128.0(3) . . . . ?
S1 Hg1 N6 C29 -93.4(4) . . . . ?
N5 Hg1 N6 C31 -6.7(3) . . . . ?
Cl2 Hg1 N6 C31 -164.7(3) . . . . ?
Cl1 Hg1 N6 C31 -57.1(4) . . . . ?
S1 Hg1 N6 C31 81.5(3) . . . . ?
C2 N1 C1 N2 177(100) . . . . ?
Pd1 N1 C1 N2 -6(13) . . . . ?
C1 N1 C2 C7 -176.7(4) . . . . ?
Pd1 N1 C2 C7 5.7(5) . . . . ?
C1 N1 C2 C3 1.2(7) . . . . ?
Pd1 N1 C2 C3 -176.4(3) . . . . ?
C7 C2 C3 C4 -1.1(7) . . . . ?
N1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
N1 C2 C7 C6 179.1(4) . . . . ?
C3 C2 C7 S1 178.3(3) . . . . ?
N1 C2 C7 S1 -3.7(6) . . . . ?
C5 C6 C7 C2 -0.8(7) . . . . ?
C5 C6 C7 S1 -177.9(4) . . . . ?
Pd1 S1 C7 C2 0.3(4) . . . . ?
Hg1 S1 C7 C2 93.9(4) . . . . ?
Pd1 S1 C7 C6 177.5(4) . . . . ?
Hg1 S1 C7 C6 -88.9(4) . . . . ?
C18 N3 C8 C9 -2.8(7) . . . . ?
Pd1 N3 C8 C9 173.7(3) . . . . ?
N3 C8 C9 C10 2.0(7) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C18 -2.0(7) . . . . ?
C9 C10 C11 C12 -178.8(5) . . . . ?
C10 C11 C12 C13 178.6(5) . . . . ?
C18 C11 C12 C13 1.7(7) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 C13 C14 C19 -0.9(8) . . . . ?
C12 C13 C14 C15 179.8(5) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C16 179.7(5) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C19 N4 C17 C16 2.4(7) . . . . ?
Pd1 N4 C17 C16 -175.6(4) . . . . ?
C15 C16 C17 N4 -1.1(8) . . . . ?
C8 N3 C18 C11 1.3(7) . . . . ?
Pd1 N3 C18 C11 -175.9(4) . . . . ?
C8 N3 C18 C19 -179.3(4) . . . . ?
Pd1 N3 C18 C19 3.5(5) . . . . ?
C10 C11 C18 N3 1.1(7) . . . . ?
C12 C11 C18 N3 178.1(4) . . . . ?
C10 C11 C18 C19 -178.3(4) . . . . ?
C12 C11 C18 C19 -1.3(7) . . . . ?
C17 N4 C19 C14 -2.4(7) . . . . ?
Pd1 N4 C19 C14 175.9(4) . . . . ?
C17 N4 C19 C18 177.9(4) . . . . ?
Pd1 N4 C19 C18 -3.8(5) . . . . ?
C15 C14 C19 N4 1.0(7) . . . . ?
C13 C14 C19 N4 -178.4(4) . . . . ?
C15 C14 C19 C18 -179.3(4) . . . . ?
C13 C14 C19 C18 1.3(7) . . . . ?
N3 C18 C19 N4 0.0(6) . . . . ?
C11 C18 C19 N4 179.5(4) . . . . ?
N3 C18 C19 C14 -179.6(4) . . . . ?
C11 C18 C19 C14 -0.2(7) . . . . ?
C30 N5 C20 C21 -1.3(7) . . . . ?
Hg1 N5 C20 C21 -171.4(3) . . . . ?
N5 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C30 1.0(7) . . . . ?
C21 C22 C23 C24 -178.5(5) . . . . ?
C30 C23 C24 C25 0.2(7) . . . . ?
C22 C23 C24 C25 179.7(5) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C31 -1.2(7) . . . . ?
C24 C25 C26 C27 179.3(5) . . . . ?
C31 C26 C27 C28 -0.5(7) . . . . ?
C25 C26 C27 C28 179.0(4) . . . . ?
C26 C27 C28 C29 1.1(7) . . . . ?
C31 N6 C29 C28 0.3(7) . . . . ?
Hg1 N6 C29 C28 175.1(3) . . . . ?
C27 C28 C29 N6 -1.1(8) . . . . ?
C20 N5 C30 C23 2.0(7) . . . . ?
Hg1 N5 C30 C23 172.9(3) . . . . ?
C20 N5 C30 C31 -179.2(4) . . . . ?
Hg1 N5 C30 C31 -8.3(5) . . . . ?
C22 C23 C30 N5 -1.8(7) . . . . ?
C24 C23 C30 N5 177.7(4) . . . . ?
C22 C23 C30 C31 179.4(4) . . . . ?
C24 C23 C30 C31 -1.1(7) . . . . ?
C29 N6 C31 C26 0.4(7) . . . . ?
Hg1 N6 C31 C26 -174.8(3) . . . . ?
C29 N6 C31 C30 -179.6(4) . . . . ?
Hg1 N6 C31 C30 5.2(5) . . . . ?
C27 C26 C31 N6 -0.3(7) . . . . ?
C25 C26 C31 N6 -179.8(4) . . . . ?
C27 C26 C31 C30 179.7(4) . . . . ?
C25 C26 C31 C30 0.2(7) . . . . ?
N5 C30 C31 N6 2.1(6) . . . . ?
C23 C30 C31 N6 -179.0(4) . . . . ?
N5 C30 C31 C26 -178.0(4) . . . . ?
C23 C30 C31 C26 0.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_ipds4358
_database_code_depnum_ccdc_archive 'CCDC 2181464'
loop_
_audit_author_name
_audit_author_address
'Christoph Wagner'
;Martin Luther Universitaet Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H32 N2 P2 Pd S'
_chemical_formula_sum            'C35 H32 N2 P2 Pd S'
_chemical_formula_weight         681.02
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2842(16)
_cell_length_b                   14.4067(8)
_cell_length_c                   15.4064(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.516(8)
_cell_angle_gamma                90
_cell_volume                     3095.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    230
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'red brown'
_exptl_crystal_colour_modifier   red
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 1 0.0430
-1 -7 -1 0.0300
-4 1 0 0.1840
1 0 0 0.1810
1 1 -7 0.0220
-1 -1 8 0.0610

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1674
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16457
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      230
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 87 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.750
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2964
_reflns_number_total             6342
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1342
_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) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3233(6) 0.0735(6) 0.1779(5) 0.0452(19) Uani 1 1 d . . . . .
C2 C 0.2898(6) 0.0632(6) 0.2565(5) 0.0453(18) Uani 1 1 d . . . . .
C3 C 0.2680(7) -0.0244(6) 0.2828(5) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.2427 -0.0313 0.3346 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2824(7) -0.1030(6) 0.2345(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.2690 -0.1628 0.2547 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3164(6) -0.0941(6) 0.1564(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.3352(6) -0.0058(5) 0.1296(5) 0.0446(18) Uani 1 1 d . . . . .
H6 H 0.3572 0.0011 0.0760 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2205(7) 0.1392(6) 0.3608(6) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3347(8) -0.1794(6) 0.1056(6) 0.065(3) Uani 1 1 d . . . . .
H8A H 0.3168 -0.2349 0.1351 0.078 Uiso 1 1 calc R U . . .
H8B H 0.2961 -0.1762 0.0448 0.078 Uiso 1 1 calc R U . . .
H8C H 0.4028 -0.1825 0.1041 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3804(6) 0.2800(6) 0.4999(5) 0.053(2) Uani 1 1 d . . . . .
C10 C 0.4744(7) 0.2509(7) 0.5181(6) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.5122 0.2588 0.4750 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5132(9) 0.2109(8) 0.5976(7) 0.088(3) Uani 1 1 d . . . . .
H11 H 0.5785 0.1918 0.6099 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4595(13) 0.1978(8) 0.6599(7) 0.106(5) Uani 1 1 d . . . . .
H12 H 0.4874 0.1699 0.7153 0.127 Uiso 1 1 calc R U . . .
C13 C 0.3665(11) 0.2245(10) 0.6427(6) 0.097(4) Uani 1 1 d . . . . .
H13 H 0.3288 0.2142 0.6856 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3258(8) 0.2674(8) 0.5618(5) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.2609 0.2875 0.5500 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2200(6) 0.3939(6) 0.3999(5) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.1371(6) 0.3586(6) 0.3447(5) 0.0466(19) Uani 1 1 d . . . . .
H16 H 0.1420 0.3072 0.3073 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0465(6) 0.3974(6) 0.3431(6) 0.054(2) Uani 1 1 d . . . . .
H17 H -0.0095 0.3736 0.3046 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0411(8) 0.4710(7) 0.3989(6) 0.071(3) Uani 1 1 d . . . . .
H18 H -0.0197 0.4978 0.3986 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1213(8) 0.5068(7) 0.4552(6) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.1157 0.5581 0.4924 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2100(7) 0.4674(6) 0.4571(5) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.2649 0.4903 0.4977 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4201(6) 0.4436(6) 0.4219(5) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.4113 0.4735 0.4775 0.064 Uiso 1 1 calc R U . . .
H21B H 0.4860 0.4183 0.4336 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4117(7) 0.5193(6) 0.3495(5) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.3438 0.5385 0.3302 0.072 Uiso 1 1 calc R U . . .
H22B H 0.4494 0.5743 0.3747 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4478(7) 0.4843(6) 0.2692(5) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.5121 0.4566 0.2905 0.068 Uiso 1 1 calc R U . . .
H23B H 0.4553 0.5382 0.2314 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4326(6) 0.3847(5) 0.1096(5) 0.0434(18) Uani 1 1 d . . . . .
C25 C 0.5268(7) 0.3528(6) 0.1273(6) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.5586 0.3378 0.1864 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5740(7) 0.3430(7) 0.0583(7) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.6390 0.3232 0.0702 0.079 Uiso 1 1 calc R U . . .
C27 C 0.5271(8) 0.3618(7) -0.0275(7) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.5591 0.3529 -0.0748 0.086 Uiso 1 1 calc R U . . .
C28 C 0.4360(7) 0.3929(7) -0.0450(6) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.4050 0.4068 -0.1046 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3863(7) 0.4050(6) 0.0232(5) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.3220 0.4268 0.0103 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2610(6) 0.4601(6) 0.1580(5) 0.0435(18) Uani 1 1 d . . . . .
C31 C 0.2557(6) 0.5552(6) 0.1417(6) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.3131 0.5906 0.1508 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1676(7) 0.5997(7) 0.1123(7) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.1656 0.6646 0.1015 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0850(7) 0.5506(7) 0.0992(6) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.0250 0.5810 0.0803 0.076 Uiso 1 1 calc R U . . .
C34 C 0.0884(6) 0.4566(7) 0.1135(6) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.0301 0.4227 0.1045 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1739(6) 0.4096(6) 0.1407(5) 0.0490(19) Uani 1 1 d . . . . .
H35 H 0.1743 0.3441 0.1476 0.059 Uiso 1 1 calc R U . . .
N1 N 0.2836(5) 0.1446(4) 0.3082(4) 0.0420(16) Uani 1 1 d . . . . .
N2 N 0.1672(6) 0.1345(6) 0.4073(5) 0.071(2) Uani 1 1 d . . . . .
P4 P 0.33639(16) 0.34715(15) 0.39719(12) 0.0434(5) Uani 1 1 d . . . . .
P5 P 0.37162(15) 0.39948(14) 0.20136(12) 0.0411(5) Uani 1 1 d . . . . .
S S 0.35200(15) 0.18486(14) 0.14314(12) 0.0438(5) Uani 1 1 d . . . . .
Pd Pd 0.33633(5) 0.26832(4) 0.26756(4) 0.03849(15) 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
C1 C2 1.404(9) . ?
C1 C6 1.394(11) . ?
C1 S 1.768(8) . ?
C2 C3 1.381(11) . ?
C2 N1 1.432(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(10) . ?
C5 C6 1.381(11) . ?
C5 C8 1.509(12) . ?
C6 H6 0.9500 . ?
C7 N1 1.339(10) . ?
C7 N2 1.155(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.376(12) . ?
C9 C14 1.370(11) . ?
C9 P4 1.845(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(11) . ?
C15 C20 1.405(11) . ?
C15 P4 1.802(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(13) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.546(12) . ?
C21 P4 1.819(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 P5 1.811(9) . ?
C24 C25 1.393(12) . ?
C24 C29 1.384(11) . ?
C24 P5 1.826(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(11) . ?
C30 C35 1.415(11) . ?
C30 P5 1.802(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.353(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(12) . ?
C35 H35 0.9500 . ?
N1 Pd 2.083(6) . ?
P4 Pd 2.2974(19) . ?
P5 Pd 2.256(2) . ?
S Pd 2.3142(18) . ?

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
C2 C1 S 120.1(6) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 S 121.3(5) . . ?
C1 C2 N1 117.8(6) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 N1 122.8(6) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.2(8) . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 C8 121.9(7) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.8(7) . . ?
C5 C6 H6 118.6 . . ?
N2 C7 N1 179.0(10) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P4 118.1(6) . . ?
C14 C9 C10 119.7(8) . . ?
C14 C9 P4 121.8(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(11) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(10) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.3(10) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 117.9(8) . . ?
C16 C15 P4 121.0(6) . . ?
C20 C15 P4 121.1(7) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(7) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.1(9) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(10) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(9) . . ?
C19 C20 H20 119.5 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C22 C21 P4 116.3(6) . . ?
P4 C21 H21A 108.2 . . ?
P4 C21 H21B 108.2 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.5(7) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C22 C23 P5 115.1(6) . . ?
H23A C23 H23B 107.5 . . ?
P5 C23 H23A 108.5 . . ?
P5 C23 H23B 108.5 . . ?
C25 C24 P5 119.3(6) . . ?
C29 C24 C25 119.9(7) . . ?
C29 C24 P5 120.8(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(9) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 118.8(8) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C35 117.4(8) . . ?
C31 C30 P5 123.5(7) . . ?
C35 C30 P5 119.0(6) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(8) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(9) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(9) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.3(8) . . ?
C34 C35 H35 120.4 . . ?
C2 N1 Pd 117.7(4) . . ?
C7 N1 C2 114.8(6) . . ?
C7 N1 Pd 124.5(5) . . ?
C9 P4 Pd 115.0(3) . . ?
C15 P4 C9 108.7(3) . . ?
C15 P4 C21 106.1(4) . . ?
C15 P4 Pd 112.2(3) . . ?
C21 P4 C9 97.7(4) . . ?
C21 P4 Pd 115.9(2) . . ?
C23 P5 C24 101.4(4) . . ?
C23 P5 Pd 118.0(3) . . ?
C24 P5 Pd 116.3(3) . . ?
C30 P5 C23 104.8(4) . . ?
C30 P5 C24 107.2(3) . . ?
C30 P5 Pd 108.0(3) . . ?
C1 S Pd 98.7(2) . . ?
N1 Pd P4 95.36(16) . . ?
N1 Pd P5 169.5(2) . . ?
N1 Pd S 84.89(15) . . ?
P4 Pd S 174.27(9) . . ?
P5 Pd P4 91.20(7) . . ?
P5 Pd S 89.40(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.6(13) . . . . ?
C1 C2 N1 C7 156.0(8) . . . . ?
C1 C2 N1 Pd -5.3(10) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
C2 C1 S Pd 7.4(7) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C3 C2 N1 C7 -26.7(12) . . . . ?
C3 C2 N1 Pd 172.0(7) . . . . ?
C3 C4 C5 C6 0.2(13) . . . . ?
C3 C4 C5 C8 178.2(9) . . . . ?
C4 C5 C6 C1 1.2(13) . . . . ?
C6 C1 C2 C3 -1.2(12) . . . . ?
C6 C1 C2 N1 176.2(8) . . . . ?
C6 C1 S Pd -171.2(7) . . . . ?
C8 C5 C6 C1 -176.8(9) . . . . ?
C9 C10 C11 C12 0.9(16) . . . . ?
C10 C9 C14 C13 -0.3(15) . . . . ?
C10 C9 P4 C15 -169.7(7) . . . . ?
C10 C9 P4 C21 -59.7(8) . . . . ?
C10 C9 P4 Pd 63.6(8) . . . . ?
C10 C11 C12 C13 0.2(19) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C9 1.4(19) . . . . ?
C14 C9 C10 C11 -0.9(15) . . . . ?
C14 C9 P4 C15 3.3(9) . . . . ?
C14 C9 P4 C21 113.3(9) . . . . ?
C14 C9 P4 Pd -123.5(8) . . . . ?
C15 C16 C17 C18 -1.0(12) . . . . ?
C16 C15 C20 C19 -3.4(12) . . . . ?
C16 C15 P4 C9 -108.2(7) . . . . ?
C16 C15 P4 C21 147.6(6) . . . . ?
C16 C15 P4 Pd 20.1(7) . . . . ?
C16 C17 C18 C19 0.1(14) . . . . ?
C17 C18 C19 C20 -0.9(15) . . . . ?
C18 C19 C20 C15 2.6(14) . . . . ?
C20 C15 C16 C17 2.6(12) . . . . ?
C20 C15 P4 C9 72.3(7) . . . . ?
C20 C15 P4 C21 -31.9(7) . . . . ?
C20 C15 P4 Pd -159.4(6) . . . . ?
C21 C22 C23 P5 71.2(9) . . . . ?
C22 C21 P4 C9 178.1(6) . . . . ?
C22 C21 P4 C15 -69.8(7) . . . . ?
C22 C21 P4 Pd 55.4(7) . . . . ?
C22 C23 P5 C24 174.9(7) . . . . ?
C22 C23 P5 C30 63.4(7) . . . . ?
C22 C23 P5 Pd -56.8(8) . . . . ?
C24 C25 C26 C27 -2.1(14) . . . . ?
C25 C24 C29 C28 -0.1(13) . . . . ?
C25 C24 P5 C23 60.5(8) . . . . ?
C25 C24 P5 C30 170.1(7) . . . . ?
C25 C24 P5 Pd -68.9(7) . . . . ?
C25 C26 C27 C28 2.2(16) . . . . ?
C26 C27 C28 C29 -1.3(16) . . . . ?
C27 C28 C29 C24 0.2(14) . . . . ?
C29 C24 C25 C26 1.0(13) . . . . ?
C29 C24 P5 C23 -119.4(8) . . . . ?
C29 C24 P5 C30 -9.8(8) . . . . ?
C29 C24 P5 Pd 111.2(7) . . . . ?
C30 C31 C32 C33 0.2(14) . . . . ?
C31 C30 C35 C34 -3.5(11) . . . . ?
C31 C30 P5 C23 29.7(7) . . . . ?
C31 C30 P5 C24 -77.5(7) . . . . ?
C31 C30 P5 Pd 156.4(6) . . . . ?
C31 C32 C33 C34 -1.1(14) . . . . ?
C32 C33 C34 C35 -0.3(14) . . . . ?
C33 C34 C35 C30 2.7(13) . . . . ?
C35 C30 C31 C32 2.1(11) . . . . ?
C35 C30 P5 C23 -149.1(6) . . . . ?
C35 C30 P5 C24 103.7(6) . . . . ?
C35 C30 P5 Pd -22.4(6) . . . . ?
N1 C2 C3 C4 -174.6(8) . . . . ?
P4 C9 C10 C11 172.3(8) . . . . ?
P4 C9 C14 C13 -173.2(9) . . . . ?
P4 C15 C16 C17 -176.8(6) . . . . ?
P4 C15 C20 C19 176.0(7) . . . . ?
P4 C21 C22 C23 -71.8(9) . . . . ?
P5 C24 C25 C26 -178.9(7) . . . . ?
P5 C24 C29 C28 179.8(7) . . . . ?
P5 C30 C31 C32 -176.7(7) . . . . ?
P5 C30 C35 C34 175.4(6) . . . . ?
S C1 C2 C3 -179.8(7) . . . . ?
S C1 C2 N1 -2.4(10) . . . . ?
S C1 C6 C5 177.9(7) . . . . ?

_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_CYZ-140-1C
_database_code_depnum_ccdc_archive 'CCDC 2201775'
loop_
_audit_author_name
_audit_author_address
C
;Institue of Materia Medica, Chinese Academy of Medical Science
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_chemical_formula_moiety         'C24 H30 O6'
_chemical_formula_sum            'C24 H30 O6'
_chemical_formula_weight         414.502
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.5737(1)
_cell_length_b                   8.7917(1)
_cell_length_c                   18.8453(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.999(1)
_cell_angle_gamma                90
_cell_volume                     2075.31(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23938
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      74.5820
_cell_measurement_theta_min      4.0280
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             891.005
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38356
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9809
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.35
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  25.00   0.50    0.12    --  -47.95  85.00 -44.00  198
  2  ω    -24.00  74.00   0.50    0.12    --   47.95 -85.00-163.00  196
  3  ω   -127.00 -28.00   0.50    0.50    -- -101.00  85.00 -44.00  198
  4  ω   -173.00 -79.00   0.50    0.50    -- -101.00 -85.00-163.00  188
  5  ω     31.00 130.00   0.50    0.50    --  103.25 -85.00-163.00  198
  6  ω     86.00 176.00   0.50    0.50    --  103.25  85.00 -44.00  180
  7  ω   -120.00 -74.00   0.50    0.12    --  -47.95-125.00   0.00   92
  8  ω   -120.00 -74.00   0.50    0.12    --  -47.95-125.00 -90.00   92
  9  ω     33.00 119.00   0.50    0.12    --   47.95  57.00 -30.00  172
 10  ω     33.00 119.00   0.50    0.12    --   47.95  57.00  30.00  172
 11  ω     19.00  96.00   0.50    0.12    --   47.95-125.00 150.00  154
 12  ω   -115.00 -26.00   0.50    0.50    -- -101.00  15.00 -30.00  178
 13  ω   -173.00 -84.00   0.50    0.50    -- -101.00 -94.00 -30.00  178
 14  ω   -174.00 -88.00   0.50    0.50    -- -101.00 -30.00  90.00  172
 15  ω   -173.00 -84.00   0.50    0.50    -- -101.00 -61.00 -90.00  178
 16  ω     28.00 116.00   0.50    0.50    --  103.25 -30.00-180.00  176
 17  ω     91.00 175.00   0.50    0.50    --  103.25  45.00-120.00  168
 18  ω     91.00 178.00   0.50    0.50    --  103.25  30.00  90.00  174
 19  ω     91.00 178.00   0.50    0.50    --  103.25  30.00  30.00  174
 20  ω     32.00 116.00   0.50    0.50    --  103.25 -45.00 -90.00  168
 21  ω     31.00 111.00   0.50    0.50    --  103.25-125.00-180.00  160
 22  ω     91.00 178.00   0.50    0.50    --  103.25  30.00   0.00  174
 23  ω     31.00 106.00   0.50    0.50    --  103.25 -94.00  90.00  150
 24  ω     91.00 175.00   0.50    0.50    --  103.25  45.00 -90.00  168
 25  ω     33.00 119.00   0.50    0.12    --   47.95  57.00 120.00  172
 26  ω     25.00 120.00   0.50    0.12    --   47.95  77.00-180.00  190
 27  ω     25.00 120.00   0.50    0.12    --   47.95  77.00  60.00  190
 28  ω     25.00 120.00   0.50    0.12    --   47.95  77.00 150.00  190
 29  ω     25.00 120.00   0.50    0.12    --   47.95  77.00-120.00  190
 30  ω     81.00 143.00   0.50    0.50    --  103.25  77.00-180.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1142234000
_diffrn_orient_matrix_UB_12      0.0355466000
_diffrn_orient_matrix_UB_13      -0.0320019000
_diffrn_orient_matrix_UB_21      0.0024080000
_diffrn_orient_matrix_UB_22      0.1511339000
_diffrn_orient_matrix_UB_23      0.0414759000
_diffrn_orient_matrix_UB_31      0.0455138000
_diffrn_orient_matrix_UB_32      0.0812385000
_diffrn_orient_matrix_UB_33      -0.0631715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -11
_reflns_number_gt                3827
_reflns_number_total             4212
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.4682
_refine_diff_density_min         -0.3342
_refine_diff_density_rms         0.0604
_refine_ls_d_res_high            0.7968
_refine_ls_d_res_low             10.8659
_refine_ls_goodness_of_fit_ref   1.0390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.0390
_refine_ls_shift/su_max          0.0154
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+1.0289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1285
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C6'(H6'), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b), C4'(H4'a,H4'b), C9'(H9'a,H9'b), C8'(H8'a,H8'b),
 C9(H9a,H9b), C5'(H5'a,H5'b), C10'(H10a,H10b), C10(H10c,H10d)
2.c Aromatic/amide H refined with riding coordinates:
 C7'(H7'), C7(H7)
2.d Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C11'(H11d,H11e,H11f)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O3 O 0.62963(7) 0.76214(11) 0.47377(5) 0.0163(2) Uani 1.000000 .
O6 O 0.65260(7) 1.00963(11) 0.43082(5) 0.0183(2) Uani 1.000000 .
O2 O 0.81844(7) 0.58443(11) 0.49308(5) 0.0178(2) Uani 1.000000 .
O1 O 0.76667(8) 0.38640(13) 0.55733(6) 0.0263(3) Uani 1.000000 .
O5 O 0.66497(9) 1.11439(12) 0.32308(6) 0.0247(2) Uani 1.000000 .
O4 O 0.50844(9) 0.33717(12) 0.32043(6) 0.0256(3) Uani 1.000000 .
H4 H 0.5505(13) 0.2676(15) 0.33042(15) 0.0385(4) Uiso 1.000000 GR
C7'a C 0.78124(10) 0.90792(15) 0.36590(7) 0.0174(3) Uani 1.000000 .
C3' C 0.70149(10) 0.88531(15) 0.47566(7) 0.0164(3) Uani 1.000000 .
C3'a C 0.79758(10) 0.83177(15) 0.43695(7) 0.0164(3) Uani 1.000000 .
C7' C 0.84471(11) 0.86408(16) 0.31675(8) 0.0205(3) Uani 1.000000 .
H7' H 0.84383(11) 0.90632(16) 0.27146(8) 0.0245(4) Uiso 1.000000 R
C3 C 0.78132(10) 0.66181(15) 0.42627(7) 0.0157(3) Uani 1.000000 .
C7a C 0.64938(11) 0.49293(15) 0.46018(7) 0.0167(3) Uani 1.000000 .
C1 C 0.74667(11) 0.47557(16) 0.50976(7) 0.0189(3) Uani 1.000000 .
C4 C 0.58840(10) 0.65335(15) 0.35446(7) 0.0163(3) Uani 1.000000 .
H4a H 0.62099(10) 0.59788(15) 0.31749(7) 0.0195(3) Uiso 1.000000 R
H4b H 0.58052(10) 0.75877(15) 0.33975(7) 0.0195(3) Uiso 1.000000 R
C1' C 0.69602(11) 1.02111(16) 0.36778(7) 0.0183(3) Uani 1.000000 .
C5 C 0.47864(10) 0.58520(16) 0.36528(7) 0.0178(3) Uani 1.000000 .
H5a H 0.44748(10) 0.63913(16) 0.40331(7) 0.0213(3) Uiso 1.000000 R
H5b H 0.43166(10) 0.59763(16) 0.32205(7) 0.0213(3) Uiso 1.000000 R
C3a C 0.65859(10) 0.64314(15) 0.42404(7) 0.0153(3) Uani 1.000000 .
C8 C 0.84424(10) 0.60373(16) 0.36418(7) 0.0174(3) Uani 1.000000 .
H8 H 0.79231(10) 0.58500(16) 0.32325(7) 0.0209(3) Uiso 1.000000 R
C7 C 0.57623(11) 0.38745(16) 0.44179(7) 0.0187(3) Uani 1.000000 .
H7 H 0.57946(11) 0.29400(16) 0.46500(7) 0.0224(3) Uiso 1.000000 R
C6' C 0.91794(11) 0.73778(16) 0.34365(7) 0.0200(3) Uani 1.000000 .
H6' H 0.96390(11) 0.70580(16) 0.30697(7) 0.0240(4) Uiso 1.000000 R
C6 C 0.48818(11) 0.41712(16) 0.38390(7) 0.0185(3) Uani 1.000000 .
H6 H 0.42035(11) 0.38179(16) 0.39995(7) 0.0222(3) Uiso 1.000000 R
C4' C 0.91299(10) 0.86487(17) 0.46558(8) 0.0208(3) Uani 1.000000 .
H4'a H 0.92450(10) 0.97366(17) 0.47017(8) 0.0250(4) Uiso 1.000000 R
H4'b H 0.92859(10) 0.81829(17) 0.51197(8) 0.0250(4) Uiso 1.000000 R
C9' C 0.62325(11) 0.99112(17) 0.58665(7) 0.0204(3) Uani 1.000000 .
H9'a H 0.58376(11) 1.06704(17) 0.55779(7) 0.0244(4) Uiso 1.000000 R
H9'b H 0.57771(11) 0.90266(17) 0.58945(7) 0.0244(4) Uiso 1.000000 R
C8' C 0.72274(11) 0.94619(17) 0.55053(7) 0.0193(3) Uani 1.000000 .
H8'a H 0.76126(11) 0.86947(17) 0.57946(7) 0.0232(3) Uiso 1.000000 R
H8'b H 0.76875(11) 1.03452(17) 0.54924(7) 0.0232(3) Uiso 1.000000 R
C9 C 0.90465(11) 0.45472(17) 0.38058(7) 0.0201(3) Uani 1.000000 .
H9a H 0.96505(11) 0.47459(17) 0.41494(7) 0.0241(4) Uiso 1.000000 R
H9b H 0.85785(11) 0.38371(17) 0.40203(7) 0.0241(4) Uiso 1.000000 R
C5' C 0.98578(11) 0.79647(18) 0.41100(8) 0.0231(3) Uani 1.000000 .
H5'a H 1.02708(11) 0.71312(18) 0.43299(8) 0.0277(4) Uiso 1.000000 R
H5'b H 1.03523(11) 0.87358(18) 0.39729(8) 0.0277(4) Uiso 1.000000 R
C11 C 1.01060(14) 0.2404(2) 0.33239(9) 0.0319(4) Uani 1.000000 .
H11a H 1.0310(9) 0.1952(9) 0.28924(10) 0.0478(6) Uiso 1.000000 GR
H11b H 1.0734(5) 0.2674(3) 0.3623(6) 0.0478(6) Uiso 1.000000 GR
H11c H 0.9691(4) 0.1690(6) 0.3569(6) 0.0478(6) Uiso 1.000000 GR
C10' C 0.65018(13) 1.05489(19) 0.66173(8) 0.0277(3) Uani 1.000000 .
H10a H 0.69685(13) 1.14203(19) 0.65856(8) 0.0333(4) Uiso 1.000000 R
H10b H 0.58479(13) 1.09068(19) 0.67987(8) 0.0333(4) Uiso 1.000000 R
C10 C 0.94463(14) 0.3821(2) 0.31454(8) 0.0294(4) Uani 1.000000 .
H10c H 0.88400(14) 0.3556(2) 0.28149(8) 0.0353(4) Uiso 1.000000 R
H10d H 0.98768(14) 0.4553(2) 0.29125(8) 0.0353(4) Uiso 1.000000 R
C11' C 0.70335(15) 0.9432(2) 0.71454(9) 0.0383(4) Uani 1.000000 .
H11d H 0.7729(5) 0.9177(13) 0.7007(4) 0.0575(6) Uiso 1.000000 GR
H11e H 0.7102(11) 0.9882(7) 0.76112(17) 0.0575(6) Uiso 1.000000 GR
H11f H 0.6608(6) 0.8527(7) 0.7153(6) 0.0575(6) Uiso 1.000000 GR


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
O3 C3' 1.4088(16) . ?
O3 C3a 1.4714(15) . ?
O6 C3' 1.4819(16) . ?
O6 C1' 1.3537(17) . ?
O2 C3 1.4708(15) . ?
O2 C1 1.3707(17) . ?
O1 C1 1.2010(18) . ?
O5 C1' 1.2155(18) . ?
O4 H4 0.8200 . ?
O4 C6 1.4292(17) . ?
C7'a C3'a 1.4952(19) . ?
C7'a C7' 1.331(2) . ?
C7'a C1' 1.4651(19) . ?
C3' C3'a 1.5385(18) . ?
C3' C8' 1.5109(19) . ?
C3'a C3 1.5192(19) . ?
C3'a C4' 1.5313(18) . ?
C7' H7' 0.9300 . ?
C7' C6' 1.502(2) . ?
C3 C3a 1.5489(17) . ?
C3 C8 1.5546(18) . ?
C7a C1 1.4810(19) . ?
C7a C3a 1.4950(18) . ?
C7a C7 1.331(2) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.5343(18) . ?
C4 C3a 1.5182(18) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.5211(19) . ?
C8 H8 0.9800 . ?
C8 C6' 1.5684(19) . ?
C8 C9 1.5323(19) . ?
C7 H7 0.9300 . ?
C7 C6 1.508(2) . ?
C6' H6' 0.9800 . ?
C6' C5' 1.554(2) . ?
C6 H6 0.9800 . ?
C4' H4'a 0.9700 . ?
C4' H4'b 0.9700 . ?
C4' C5' 1.5561(19) . ?
C9' H9'a 0.9700 . ?
C9' H9'b 0.9700 . ?
C9' C8' 1.5273(18) . ?
C9' C10' 1.532(2) . ?
C8' H8'a 0.9700 . ?
C8' H8'b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.5225(19) . ?
C5' H5'a 0.9700 . ?
C5' H5'b 0.9700 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C11 C10 1.518(2) . ?
C10' H10a 0.9700 . ?
C10' H10b 0.9700 . ?
C10' C11' 1.512(2) . ?
C10 H10c 0.9700 . ?
C10 H10d 0.9700 . ?
C11' H11d 0.9600 . ?
C11' H11e 0.9600 . ?
C11' H11f 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3a O3 C3' 111.64(9) . . ?
C1' O6 C3' 112.12(10) . . ?
C1 O2 C3 110.68(10) . . ?
C6 O4 H4 109.5 . . ?
C7' C7'a C3'a 116.72(12) . . ?
C1' C7'a C3'a 109.03(11) . . ?
C1' C7'a C7' 134.24(13) . . ?
O6 C3' O3 108.62(10) . . ?
C3'a C3' O3 106.34(10) . . ?
C3'a C3' O6 105.02(10) . . ?
C8' C3' O3 110.90(11) . . ?
C8' C3' O6 107.58(11) . . ?
C8' C3' C3'a 117.96(11) . . ?
C3' C3'a C7'a 103.62(11) . . ?
C3 C3'a C7'a 108.38(11) . . ?
C3 C3'a C3' 105.17(11) . . ?
C4' C3'a C7'a 106.40(11) . . ?
C4' C3'a C3' 122.28(11) . . ?
C4' C3'a C3 110.25(11) . . ?
H7' C7' C7'a 124.26(9) . . ?
C6' C7' C7'a 111.48(12) . . ?
C6' C7' H7' 124.26(7) . . ?
C3'a C3 O2 108.21(10) . . ?
C3a C3 O2 102.43(10) . . ?
C3a C3 C3'a 103.30(10) . . ?
C8 C3 O2 110.37(10) . . ?
C8 C3 C3'a 110.57(11) . . ?
C8 C3 C3a 121.06(11) . . ?
C3a C7a C1 106.62(11) . . ?
C7 C7a C1 127.35(13) . . ?
C7 C7a C3a 125.18(13) . . ?
O1 C1 O2 121.86(13) . . ?
C7a C1 O2 107.91(11) . . ?
C7a C1 O1 130.24(13) . . ?
H4b C4 H4a 108.3 . . ?
C5 C4 H4a 109.90(7) . . ?
C5 C4 H4b 109.90(7) . . ?
C3a C4 H4a 109.90(7) . . ?
C3a C4 H4b 109.90(7) . . ?
C3a C4 C5 108.90(11) . . ?
O5 C1' O6 121.93(13) . . ?
C7'a C1' O6 108.81(11) . . ?
C7'a C1' O5 129.26(13) . . ?
H5a C5 C4 109.47(7) . . ?
H5b C5 C4 109.47(7) . . ?
H5b C5 H5a 108.1 . . ?
C6 C5 C4 110.87(11) . . ?
C6 C5 H5a 109.47(7) . . ?
C6 C5 H5b 109.47(7) . . ?
C3 C3a O3 102.04(10) . . ?
C7a C3a O3 107.74(10) . . ?
C7a C3a C3 101.41(10) . . ?
C4 C3a O3 110.53(10) . . ?
C4 C3a C3 121.33(11) . . ?
C4 C3a C7a 112.55(11) . . ?
H8 C8 C3 107.44(7) . . ?
C6' C8 C3 106.81(11) . . ?
C6' C8 H8 107.44(7) . . ?
C9 C8 C3 113.88(11) . . ?
C9 C8 H8 107.44(7) . . ?
C9 C8 C6' 113.52(11) . . ?
H7 C7 C7a 119.50(8) . . ?
C6 C7 C7a 121.01(13) . . ?
C6 C7 H7 119.50(7) . . ?
C8 C6' C7' 106.31(11) . . ?
H6' C6' C7' 110.84(7) . . ?
H6' C6' C8 110.84(7) . . ?
C5' C6' C7' 107.87(12) . . ?
C5' C6' C8 110.00(11) . . ?
C5' C6' H6' 110.84(7) . . ?
C5 C6 O4 107.52(11) . . ?
C7 C6 O4 110.32(11) . . ?
C7 C6 C5 111.91(11) . . ?
H6 C6 O4 109.01(7) . . ?
H6 C6 C5 109.01(7) . . ?
H6 C6 C7 109.01(7) . . ?
H4'a C4' C3'a 110.38(8) . . ?
H4'b C4' C3'a 110.38(8) . . ?
H4'b C4' H4'a 108.6 . . ?
C5' C4' C3'a 106.72(11) . . ?
C5' C4' H4'a 110.38(8) . . ?
C5' C4' H4'b 110.38(8) . . ?
H9'b C9' H9'a 107.8 . . ?
C8' C9' H9'a 109.10(8) . . ?
C8' C9' H9'b 109.10(8) . . ?
C10' C9' H9'a 109.10(8) . . ?
C10' C9' H9'b 109.10(8) . . ?
C10' C9' C8' 112.49(12) . . ?
C9' C8' C3' 115.01(11) . . ?
H8'a C8' C3' 108.52(7) . . ?
H8'a C8' C9' 108.52(8) . . ?
H8'b C8' C3' 108.52(7) . . ?
H8'b C8' C9' 108.52(8) . . ?
H8'b C8' H8'a 107.5 . . ?
H9a C9 C8 109.04(7) . . ?
H9b C9 C8 109.04(7) . . ?
H9b C9 H9a 107.8 . . ?
C10 C9 C8 112.76(12) . . ?
C10 C9 H9a 109.04(8) . . ?
C10 C9 H9b 109.04(9) . . ?
C4' C5' C6' 110.82(11) . . ?
H5'a C5' C6' 109.48(8) . . ?
H5'a C5' C4' 109.48(8) . . ?
H5'b C5' C6' 109.48(7) . . ?
H5'b C5' C4' 109.48(8) . . ?
H5'b C5' H5'a 108.1 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C10 C11 H11a 109.5 . . ?
C10 C11 H11b 109.5 . . ?
C10 C11 H11c 109.5 . . ?
H10a C10' C9' 108.56(8) . . ?
H10b C10' C9' 108.56(8) . . ?
H10b C10' H10a 107.5 . . ?
C11' C10' C9' 114.82(14) . . ?
C11' C10' H10a 108.56(10) . . ?
C11' C10' H10b 108.56(9) . . ?
C11 C10 C9 112.08(13) . . ?
H10c C10 C9 109.19(9) . . ?
H10c C10 C11 109.19(10) . . ?
H10d C10 C9 109.19(9) . . ?
H10d C10 C11 109.19(10) . . ?
H10d C10 H10c 107.9 . . ?
H11d C11' C10' 109.5 . . ?
H11e C11' C10' 109.5 . . ?
H11e C11' H11d 109.5 . . ?
H11f C11' C10' 109.5 . . ?
H11f C11' H11d 109.5 . . ?
H11f C11' H11e 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C3' O6 C1' -104.63(11) . . . . ?
O3 C3' C3'a C7'a 103.49(11) . . . . ?
O3 C3' C3'a C3 -10.20(11) . . . . ?
O3 C3' C3'a C4' -136.73(10) . . . . ?
O3 C3' C8' C9' -54.70(12) . . . . ?
O3 C3a C3 O2 78.91(9) . . . . ?
O3 C3a C3 C3'a -33.47(10) . . . . ?
O3 C3a C3 C8 -157.80(9) . . . . ?
O3 C3a C7a C1 -78.69(11) . . . . ?
O3 C3a C7a C7 111.25(11) . . . . ?
O3 C3a C4 C5 -77.22(11) . . . . ?
O6 C3' C3'a C7'a -11.54(11) . . . . ?
O6 C3' C3'a C3 -125.23(10) . . . . ?
O6 C3' C3'a C4' 108.24(11) . . . . ?
O6 C3' C8' C9' 63.94(11) . . . . ?
O6 C1' C7'a C3'a -5.96(12) . . . . ?
O6 C1' C7'a C7' 175.52(11) . . . . ?
O2 C3 C3'a C7'a 168.63(10) . . . . ?
O2 C3 C3'a C3' -81.06(10) . . . . ?
O2 C3 C3'a C4' 52.55(11) . . . . ?
O2 C3 C3a C7a -32.24(10) . . . . ?
O2 C3 C3a C4 -157.74(9) . . . . ?
O2 C3 C8 C6' -110.06(11) . . . . ?
O2 C3 C8 C9 16.07(12) . . . . ?
O2 C1 C7a C3a -13.16(12) . . . . ?
O2 C1 C7a C7 156.63(10) . . . . ?
O1 C1 C7a C3a 166.91(16) . . . . ?
O1 C1 C7a C7 -23.31(19) . . . . ?
O5 C1' C7'a C3'a 173.51(16) . . . . ?
O5 C1' C7'a C7' -5.0(2) . . . . ?
O4 C6 C5 C4 -73.41(11) . . . . ?
O4 C6 C7 C7a 105.31(12) . . . . ?
C7'a C3'a C3' C8' -131.31(10) . . . . ?
C7'a C3'a C3 C3a -83.28(11) . . . . ?
C7'a C3'a C3 C8 47.64(11) . . . . ?
C7'a C3'a C4' C5' -60.15(12) . . . . ?
C7'a C7' C6' C8 59.02(13) . . . . ?
C7'a C7' C6' C5' -58.94(13) . . . . ?
C3' C3'a C3 C3a 27.03(11) . . . . ?
C3' C3'a C3 C8 157.95(10) . . . . ?
C3' C3'a C4' C5' -178.59(14) . . . . ?
C3' C8' C9' C10' -178.84(13) . . . . ?
C3'a C3 C3a C7a -144.62(10) . . . . ?
C3'a C3 C3a C4 89.87(11) . . . . ?
C3'a C3 C8 C6' 9.63(11) . . . . ?
C3'a C3 C8 C9 135.76(11) . . . . ?
C3'a C4' C5' C6' 6.90(13) . . . . ?
C7' C6' C8 C3 -63.70(11) . . . . ?
C7' C6' C8 C9 169.95(11) . . . . ?
C7' C6' C5' C4' 51.79(12) . . . . ?
C3 C3a C7a C1 28.05(11) . . . . ?
C3 C3a C7a C7 -142.01(10) . . . . ?
C3 C3a C4 C5 163.52(13) . . . . ?
C3 C8 C6' C5' 52.83(11) . . . . ?
C3 C8 C9 C10 167.19(13) . . . . ?
C7a C3a C4 C5 43.29(12) . . . . ?
C7a C7 C6 C5 -14.35(14) . . . . ?
C4 C5 C6 C7 47.88(12) . . . . ?
C8 C6' C5' C4' -63.76(12) . . . . ?
C8 C9 C10 C11 176.16(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.398
_oxdiff_exptl_absorpt_empirical_full_min 0.239
