# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1866632'
loop_
_audit_author_name
_audit_author_address
'Victor Marcelo deflon'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2018-09-09 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Cl0 N3 Pt0 S'
_chemical_formula_weight         385.51

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'
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'
Pt Pt -1.7033 8.3905 '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'

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

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

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

_cell_length_a                   23.6353(6)
_cell_length_b                   9.8015(3)
_cell_length_c                   21.9884(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.1150(10)
_cell_angle_gamma                90
_cell_volume                     4492.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4312
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      24.15

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14823
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         25.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4163
_reflns_number_gt                2734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+4.2411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4163
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2423
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62394(15) 0.2925(3) 0.37612(15) 0.0609(8) Uani 1 1 d . . . . .
H1 H 0.605381 0.359826 0.390771 0.073 Uiso 1 1 calc R U . . .
C2 C 0.56249(16) 0.4112(4) 0.20742(16) 0.0642(9) Uani 1 1 d . . . . .
C3 C 0.66262(14) 0.1873(3) 0.42451(14) 0.0546(7) Uani 1 1 d . . . . .
C4 C 0.69885(16) 0.0996(4) 0.40766(17) 0.0661(9) Uani 1 1 d . . . . .
H4 H 0.696956 0.106416 0.364559 0.079 Uiso 1 1 calc R U . . .
C5 C 0.73760(17) 0.0024(4) 0.45332(19) 0.0713(9) Uani 1 1 d . . . . .
H5 H 0.760223 -0.057492 0.439975 0.086 Uiso 1 1 calc R U . . .
C6 C 0.74361(16) -0.0078(4) 0.51945(17) 0.0633(8) Uani 1 1 d . . . . .
C7 C 0.70699(14) 0.0793(3) 0.53751(14) 0.0530(7) Uani 1 1 d . . . . .
C8 C 0.66512(13) 0.1765(3) 0.48972(14) 0.0517(7) Uani 1 1 d . . . . .
C9 C 0.62684(17) 0.2576(3) 0.51027(18) 0.0673(9) Uani 1 1 d . . . . .
H9 H 0.598791 0.321051 0.479259 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6297(2) 0.2462(4) 0.57231(19) 0.0753(10) Uani 1 1 d . . . . .
H10 H 0.603033 0.300065 0.582785 0.090 Uiso 1 1 calc R U . . .
C11 C 0.67281(19) 0.1529(4) 0.62271(17) 0.0710(10) Uani 1 1 d . . . . .
C12 C 0.71195(16) 0.0692(3) 0.60488(16) 0.0635(9) Uani 1 1 d . . . . .
C13 C 0.6769(2) 0.1408(5) 0.6878(2) 0.0936(14) Uani 1 1 d . . . . .
H13 H 0.650614 0.193455 0.699356 0.112 Uiso 1 1 calc R U . . .
C14 C 0.7200(3) 0.0504(6) 0.7353(2) 0.1118(18) Uani 1 1 d . . . . .
H14 H 0.723162 0.044551 0.778954 0.134 Uiso 1 1 calc R U . . .
C15 C 0.7578(3) -0.0298(5) 0.7193(2) 0.1014(15) Uani 1 1 d . . . . .
H15 H 0.786499 -0.089551 0.752260 0.122 Uiso 1 1 calc R U . . .
C16 C 0.7546(2) -0.0244(4) 0.65310(18) 0.0797(11) Uani 1 1 d . . . . .
C17 C 0.7910(2) -0.1097(4) 0.6329(2) 0.0917(13) Uani 1 1 d . . . . .
H17 H 0.819551 -0.171341 0.664743 0.110 Uiso 1 1 calc R U . . .
C18 C 0.78610(18) -0.1052(4) 0.5698(2) 0.0809(11) Uani 1 1 d . . . . .
H18 H 0.810080 -0.164867 0.558168 0.097 Uiso 1 1 calc R U . . .
C19 C 0.57017(16) 0.3031(3) 0.10991(15) 0.0616(8) Uani 1 1 d . . . . .
H19 H 0.527528 0.341875 0.081059 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5679(2) 0.1553(4) 0.0893(2) 0.0962(14) Uani 1 1 d . . . . .
H20A H 0.534127 0.108459 0.094187 0.115 Uiso 1 1 calc R U . . .
H20B H 0.608353 0.111446 0.119613 0.115 Uiso 1 1 calc R U . . .
C21 C 0.5554(2) 0.1445(5) 0.0139(2) 0.0958(13) Uani 1 1 d . . . . .
H21A H 0.560302 0.050255 0.003772 0.115 Uiso 1 1 calc R U . . .
H21B H 0.511639 0.171965 -0.016731 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5995(2) 0.2302(4) 0.0011(2) 0.0885(12) Uani 1 1 d . . . . .
H22A H 0.587667 0.226521 -0.047528 0.106 Uiso 1 1 calc R U . . .
H22B H 0.642710 0.194528 0.026848 0.106 Uiso 1 1 calc R U . . .
C23 C 0.5986(2) 0.3761(4) 0.0216(2) 0.0858(12) Uani 1 1 d . . . . .
H23A H 0.556170 0.414480 -0.006093 0.103 Uiso 1 1 calc R U . . .
H23B H 0.628986 0.429165 0.013444 0.103 Uiso 1 1 calc R U . . .
C24 C 0.6160(2) 0.3826(4) 0.09739(19) 0.0835(11) Uani 1 1 d . . . . .
H24A H 0.658920 0.346720 0.125070 0.100 Uiso 1 1 calc R U . . .
H24B H 0.615616 0.476797 0.110757 0.100 Uiso 1 1 calc R U . . .
N1 N 0.61476(13) 0.2950(3) 0.31405(13) 0.0649(7) Uani 1 1 d . . . . .
N2 N 0.57920(15) 0.4021(3) 0.27505(14) 0.0681(8) Uani 1 1 d . . . . .
N3 N 0.58272(16) 0.3121(4) 0.18163(14) 0.0736(9) Uani 1 1 d . . . . .
S1 S 0.51670(5) 0.54452(10) 0.16186(5) 0.0771(3) Uani 1 1 d . . . . .
H2 H 0.5675(18) 0.463(4) 0.2917(19) 0.072(12) Uiso 1 1 d . . . . .
H3 H 0.6007(16) 0.242(4) 0.2060(18) 0.066(10) Uiso 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 N1 1.277(4) . ?
C1 C3 1.454(4) . ?
C1 H1 0.9300 . ?
C2 N3 1.323(5) . ?
C2 N2 1.350(4) . ?
C2 S1 1.691(4) . ?
C3 C4 1.382(5) . ?
C3 C8 1.411(4) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(5) . ?
C6 C18 1.448(5) . ?
C7 C8 1.418(4) . ?
C7 C12 1.433(4) . ?
C8 C9 1.428(4) . ?
C9 C10 1.339(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.428(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.394(5) . ?
C11 C12 1.423(5) . ?
C12 C16 1.405(5) . ?
C13 C14 1.381(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(6) . ?
C17 C18 1.338(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.463(5) . ?
C19 N3 1.464(4) . ?
C19 C20 1.511(5) . ?
C19 H19 0.9800 . ?
C20 C21 1.544(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.466(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.502(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.518(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N1 N2 1.366(4) . ?
N2 H2 0.81(4) . ?
N3 H3 0.85(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C3 C1 H1 119.1 . . ?
N3 C2 N2 116.5(3) . . ?
N3 C2 S1 125.0(2) . . ?
N2 C2 S1 118.5(3) . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 C1 120.0(3) . . ?
C8 C3 C1 120.5(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C18 122.5(3) . . ?
C7 C6 C18 119.0(3) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 C12 119.4(3) . . ?
C8 C7 C12 120.1(3) . . ?
C3 C8 C7 118.9(3) . . ?
C3 C8 C9 123.4(3) . . ?
C7 C8 C9 117.7(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 121.3(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C13 C11 C12 119.6(4) . . ?
C13 C11 C10 122.0(4) . . ?
C12 C11 C10 118.3(3) . . ?
C16 C12 C11 119.8(3) . . ?
C16 C12 C7 120.4(4) . . ?
C11 C12 C7 119.9(3) . . ?
C14 C13 C11 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C11 C13 H13 120.0 . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C12 C16 C17 118.4(4) . . ?
C12 C16 C15 118.1(5) . . ?
C17 C16 C15 123.5(4) . . ?
C18 C17 C16 122.6(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C6 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C6 C18 H18 119.8 . . ?
C24 C19 N3 112.2(3) . . ?
C24 C19 C20 112.3(3) . . ?
N3 C19 C20 110.0(3) . . ?
C24 C19 H19 107.4 . . ?
N3 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C19 C20 C21 110.4(3) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 112.0(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.1(4) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 109.5(3) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C19 C24 C23 110.0(3) . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C1 N1 N2 115.5(3) . . ?
C2 N2 N1 121.1(3) . . ?
C2 N2 H2 118(3) . . ?
N1 N2 H2 121(3) . . ?
C2 N3 C19 125.2(3) . . ?
C2 N3 H3 120(2) . . ?
C19 N3 H3 115(2) . . ?

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 C1 C3 C4 10.3(5) . . . . ?
N1 C1 C3 C8 -171.7(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C1 C3 C4 C5 177.6(3) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C4 C5 C6 C7 2.8(5) . . . . ?
C4 C5 C6 C18 -177.3(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C18 C6 C7 C8 179.6(3) . . . . ?
C5 C6 C7 C12 179.3(3) . . . . ?
C18 C6 C7 C12 -0.6(5) . . . . ?
C4 C3 C8 C7 2.7(4) . . . . ?
C1 C3 C8 C7 -175.4(3) . . . . ?
C4 C3 C8 C9 -176.5(3) . . . . ?
C1 C3 C8 C9 5.4(5) . . . . ?
C6 C7 C8 C3 -2.2(4) . . . . ?
C12 C7 C8 C3 178.0(3) . . . . ?
C6 C7 C8 C9 177.0(3) . . . . ?
C12 C7 C8 C9 -2.7(4) . . . . ?
C3 C8 C9 C10 179.9(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C13 179.3(4) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C13 C11 C12 C16 -0.3(5) . . . . ?
C10 C11 C12 C16 -179.5(3) . . . . ?
C13 C11 C12 C7 178.7(3) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C6 C7 C12 C16 1.9(5) . . . . ?
C8 C7 C12 C16 -178.3(3) . . . . ?
C6 C7 C12 C11 -177.1(3) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
C12 C11 C13 C14 1.7(6) . . . . ?
C10 C11 C13 C14 -179.1(4) . . . . ?
C11 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C11 C12 C16 C17 177.6(3) . . . . ?
C7 C12 C16 C17 -1.4(5) . . . . ?
C11 C12 C16 C15 -1.3(5) . . . . ?
C7 C12 C16 C15 179.7(3) . . . . ?
C14 C15 C16 C12 1.5(6) . . . . ?
C14 C15 C16 C17 -177.3(4) . . . . ?
C12 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 C18 178.4(4) . . . . ?
C16 C17 C18 C6 1.8(6) . . . . ?
C5 C6 C18 C17 178.9(4) . . . . ?
C7 C6 C18 C17 -1.2(5) . . . . ?
C24 C19 C20 C21 -53.7(5) . . . . ?
N3 C19 C20 C21 -179.4(3) . . . . ?
C19 C20 C21 C22 50.7(5) . . . . ?
C20 C21 C22 C23 -54.0(5) . . . . ?
C21 C22 C23 C24 58.0(5) . . . . ?
N3 C19 C24 C23 -176.8(3) . . . . ?
C20 C19 C24 C23 58.7(4) . . . . ?
C22 C23 C24 C19 -59.6(5) . . . . ?
C3 C1 N1 N2 -177.9(3) . . . . ?
N3 C2 N2 N1 -0.5(5) . . . . ?
S1 C2 N2 N1 178.3(2) . . . . ?
C1 N1 N2 C2 -175.5(3) . . . . ?
N2 C2 N3 C19 -179.7(3) . . . . ?
S1 C2 N3 C19 1.5(5) . . . . ?
C24 C19 N3 C2 84.0(4) . . . . ?
C20 C19 N3 C2 -150.2(4) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1866634'
loop_
_audit_author_name
_audit_author_address
'Victor Marcelo deflon'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2018-09-09 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H37 Cl N3 P Pd S'
_chemical_formula_weight         788.62

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'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   31.1556(6)
_cell_length_b                   10.4263(2)
_cell_length_c                   26.4258(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.4580(10)
_cell_angle_gamma                90
_cell_volume                     7399.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.09

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.708
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21535
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6521
_reflns_number_gt                5801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+7.6829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6521
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PD1 Pd 0.83801(2) 0.07634(2) 0.13257(2) 0.03159(6) Uani 1 1 d . . . . .
S1 S 0.85420(2) 0.25517(5) 0.09840(3) 0.04200(13) Uani 1 1 d . . . . .
CL1 Cl 0.81817(2) -0.12031(5) 0.15767(3) 0.05229(15) Uani 1 1 d . . . . .
P1 P 0.77307(2) 0.16682(5) 0.13411(2) 0.03282(12) Uani 1 1 d . . . . .
N1 N 0.89967(6) 0.00608(16) 0.13010(7) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.91822(7) 0.07454(17) 0.10007(8) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.91293(8) 0.2639(2) 0.05428(10) 0.0532(5) Uani 1 1 d . . . . .
C19 C 0.94725(9) 0.2271(3) 0.03486(11) 0.0556(6) Uani 1 1 d . . . . .
H19 H 0.969174 0.159398 0.060859 0.067 Uiso 1 1 calc R U . . .
C37 C 0.78000(8) 0.1770(2) 0.20671(9) 0.0387(5) Uani 1 1 d . . . . .
C38 C 0.75263(10) 0.2646(3) 0.21836(12) 0.0622(7) Uani 1 1 d . . . . .
H38 H 0.730555 0.319727 0.188955 0.075 Uiso 1 1 calc R U . . .
C39 C 0.75809(12) 0.2703(3) 0.27383(14) 0.0788(9) Uani 1 1 d . . . . .
H39 H 0.739294 0.328338 0.281285 0.095 Uiso 1 1 calc R U . . .
C40 C 0.79088(13) 0.1912(3) 0.31736(13) 0.0780(9) Uani 1 1 d . . . . .
H40 H 0.794361 0.195396 0.354412 0.094 Uiso 1 1 calc R U . . .
C41 C 0.81873(12) 0.1057(3) 0.30676(12) 0.0735(8) Uani 1 1 d . . . . .
H41 H 0.841300 0.052452 0.336734 0.088 Uiso 1 1 calc R U . . .
C42 C 0.81341(9) 0.0981(2) 0.25169(10) 0.0514(6) Uani 1 1 d . . . . .
H42 H 0.832394 0.039668 0.244750 0.062 Uiso 1 1 calc R U . . .
C25 C 0.75861(8) 0.33144(19) 0.10754(9) 0.0371(5) Uani 1 1 d . . . . .
C26 C 0.79333(9) 0.4258(2) 0.13949(11) 0.0491(6) Uani 1 1 d . . . . .
H26 H 0.822514 0.403935 0.173795 0.059 Uiso 1 1 calc R U . . .
C27 C 0.78502(11) 0.5514(2) 0.12093(12) 0.0584(7) Uani 1 1 d . . . . .
H27 H 0.808419 0.614046 0.142755 0.070 Uiso 1 1 calc R U . . .
C28 C 0.74219(12) 0.5840(2) 0.07020(13) 0.0629(7) Uani 1 1 d . . . . .
H28 H 0.736583 0.668795 0.057599 0.075 Uiso 1 1 calc R U . . .
C29 C 0.70769(11) 0.4920(3) 0.03808(12) 0.0657(7) Uani 1 1 d . . . . .
H29 H 0.678707 0.514459 0.003656 0.079 Uiso 1 1 calc R U . . .
C30 C 0.71579(9) 0.3653(2) 0.05669(10) 0.0512(6) Uani 1 1 d . . . . .
H30 H 0.692210 0.303132 0.034727 0.061 Uiso 1 1 calc R U . . .
C31 C 0.71738(7) 0.07281(19) 0.08848(9) 0.0387(5) Uani 1 1 d . . . . .
C36 C 0.70855(9) 0.0319(2) 0.03425(10) 0.0516(6) Uani 1 1 d . . . . .
H36 H 0.729812 0.057213 0.021034 0.062 Uiso 1 1 calc R U . . .
C35 C 0.66828(10) -0.0464(3) -0.00053(12) 0.0668(7) Uani 1 1 d . . . . .
H35 H 0.662276 -0.072717 -0.037192 0.080 Uiso 1 1 calc R U . . .
C34 C 0.63734(10) -0.0851(3) 0.01918(15) 0.0761(9) Uani 1 1 d . . . . .
H34 H 0.610526 -0.138601 -0.003910 0.091 Uiso 1 1 calc R U . . .
C33 C 0.64575(10) -0.0453(3) 0.07266(14) 0.0779(9) Uani 1 1 d . . . . .
H33 H 0.624489 -0.071641 0.085702 0.094 Uiso 1 1 calc R U . . .
C32 C 0.68546(9) 0.0337(3) 0.10755(11) 0.0574(6) Uani 1 1 d . . . . .
H32 H 0.690785 0.060694 0.143835 0.069 Uiso 1 1 calc R U . . .
C2 C 0.89848(7) 0.1872(2) 0.08398(9) 0.0387(5) Uani 1 1 d . . . . .
C20 C 0.91891(13) 0.1752(3) -0.02721(14) 0.0847(10) Uani 1 1 d . . . . .
H20A H 0.895563 0.239594 -0.052943 0.102 Uiso 1 1 calc R U . . .
H20B H 0.899984 0.100336 -0.028251 0.102 Uiso 1 1 calc R U . . .
C21 C 0.95374(18) 0.1387(5) -0.0494(2) 0.1253(16) Uani 1 1 d . . . . .
H21A H 0.974546 0.067456 -0.026557 0.150 Uiso 1 1 calc R U . . .
H21B H 0.934287 0.111370 -0.090050 0.150 Uiso 1 1 calc R U . . .
C22 C 0.98628(15) 0.2507(5) -0.04490(16) 0.1115(14) Uani 1 1 d . . . . .
H22A H 1.009725 0.223400 -0.056657 0.134 Uiso 1 1 calc R U . . .
H22B H 0.965731 0.318121 -0.071429 0.134 Uiso 1 1 calc R U . . .
C23 C 1.01443(12) 0.3023(4) 0.01690(15) 0.1050(14) Uani 1 1 d . . . . .
H23A H 1.033761 0.376397 0.018170 0.126 Uiso 1 1 calc R U . . .
H23B H 1.037360 0.237392 0.042818 0.126 Uiso 1 1 calc R U . . .
C24 C 0.97893(10) 0.3406(3) 0.03846(13) 0.0761(9) Uani 1 1 d . . . . .
H24A H 0.997975 0.370422 0.078736 0.091 Uiso 1 1 calc R U . . .
H24B H 0.957661 0.410244 0.014529 0.091 Uiso 1 1 calc R U . . .
C1 C 0.92362(8) -0.09505(19) 0.15793(9) 0.0390(5) Uani 1 1 d . . . . .
H1 H 0.908584 -0.143962 0.174094 0.047 Uiso 1 1 calc R U . . .
C3 C 0.97128(8) -0.1438(2) 0.16770(9) 0.0374(5) Uani 1 1 d . . . . .
C8 C 0.98070(7) -0.27724(19) 0.17314(8) 0.0356(4) Uani 1 1 d . . . . .
C7 C 1.02840(8) -0.3221(2) 0.18626(8) 0.0370(5) Uani 1 1 d . . . . .
C6 C 1.06627(8) -0.2346(2) 0.19517(10) 0.0444(5) Uani 1 1 d . . . . .
C5 C 1.05594(9) -0.1044(2) 0.19106(11) 0.0515(6) Uani 1 1 d . . . . .
H5 H 1.080836 -0.045826 0.197947 0.062 Uiso 1 1 calc R U . . .
C4 C 1.00981(9) -0.0604(2) 0.17706(11) 0.0486(6) Uani 1 1 d . . . . .
H4 H 1.003902 0.027470 0.173664 0.058 Uiso 1 1 calc R U . . .
C18 C 1.11367(9) -0.2836(3) 0.20730(11) 0.0558(6) Uani 1 1 d . . . . .
H18 H 1.138598 -0.226162 0.213023 0.067 Uiso 1 1 calc R U . . .
C17 C 1.12279(9) -0.4080(3) 0.21054(11) 0.0591(7) Uani 1 1 d . . . . .
H17 H 1.153734 -0.436172 0.217829 0.071 Uiso 1 1 calc R U . . .
C16 C 1.08623(9) -0.4997(2) 0.20311(10) 0.0520(6) Uani 1 1 d . . . . .
C12 C 1.03868(8) -0.4563(2) 0.19117(9) 0.0422(5) Uani 1 1 d . . . . .
C11 C 1.00226(9) -0.5445(2) 0.18518(10) 0.0480(6) Uani 1 1 d . . . . .
C13 C 1.01426(11) -0.6756(2) 0.19282(12) 0.0657(7) Uani 1 1 d . . . . .
H13 H 0.990812 -0.735130 0.189720 0.079 Uiso 1 1 calc R U . . .
C14 C 1.06051(11) -0.7165(3) 0.20487(13) 0.0771(9) Uani 1 1 d . . . . .
H14 H 1.068101 -0.803476 0.210564 0.093 Uiso 1 1 calc R U . . .
C15 C 1.09570(11) -0.6313(3) 0.20865(12) 0.0703(8) Uani 1 1 d . . . . .
H15 H 1.126098 -0.661717 0.214963 0.084 Uiso 1 1 calc R U . . .
C10 C 0.95472(9) -0.4970(2) 0.17204(10) 0.0503(6) Uani 1 1 d . . . . .
H10 H 0.930364 -0.554764 0.167806 0.060 Uiso 1 1 calc R U . . .
C9 C 0.94422(8) -0.3705(2) 0.16560(9) 0.0426(5) Uani 1 1 d . . . . .
H9 H 0.912558 -0.343237 0.156035 0.051 Uiso 1 1 calc R U . . .
H3 H 0.9003(9) 0.326(2) 0.0449(10) 0.038(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PD1 N1 2.0875(16) . ?
PD1 S1 2.2378(5) . ?
PD1 P1 2.2514(5) . ?
PD1 CL1 2.3328(5) . ?
S1 C2 1.756(2) . ?
P1 C31 1.818(2) . ?
P1 C37 1.822(2) . ?
P1 C25 1.823(2) . ?
N1 C1 1.286(3) . ?
N1 N2 1.392(2) . ?
N2 C2 1.294(3) . ?
N3 C2 1.347(3) . ?
N3 C19 1.453(3) . ?
N3 H3 0.73(2) . ?
C19 C24 1.513(4) . ?
C19 C20 1.515(4) . ?
C19 H19 0.9800 . ?
C37 C42 1.385(3) . ?
C37 C38 1.387(3) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C25 C30 1.376(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.383(3) . ?
C31 C32 1.385(3) . ?
C36 C35 1.385(3) . ?
C36 H36 0.9300 . ?
C35 C34 1.368(4) . ?
C35 H35 0.9300 . ?
C34 C33 1.365(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.379(4) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.508(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.532(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C1 C3 1.463(3) . ?
C1 H1 0.9300 . ?
C3 C4 1.399(3) . ?
C3 C8 1.414(3) . ?
C8 C7 1.423(3) . ?
C8 C9 1.431(3) . ?
C7 C6 1.414(3) . ?
C7 C12 1.426(3) . ?
C6 C5 1.387(3) . ?
C6 C18 1.437(3) . ?
C5 C4 1.369(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C18 C17 1.322(4) . ?
C18 H18 0.9300 . ?
C17 C16 1.422(4) . ?
C17 H17 0.9300 . ?
C16 C15 1.396(4) . ?
C16 C12 1.423(3) . ?
C12 C11 1.406(3) . ?
C11 C13 1.404(3) . ?
C11 C10 1.428(3) . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C10 C9 1.349(3) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 PD1 S1 83.15(5) . . ?
N1 PD1 P1 175.73(5) . . ?
S1 PD1 P1 92.673(19) . . ?
N1 PD1 CL1 94.65(5) . . ?
S1 PD1 CL1 173.45(2) . . ?
P1 PD1 CL1 89.600(19) . . ?
C2 S1 PD1 96.55(7) . . ?
C31 P1 C37 107.09(10) . . ?
C31 P1 C25 106.61(10) . . ?
C37 P1 C25 103.00(9) . . ?
C31 P1 PD1 109.05(7) . . ?
C37 P1 PD1 114.57(7) . . ?
C25 P1 PD1 115.88(6) . . ?
C1 N1 N2 117.26(16) . . ?
C1 N1 PD1 123.13(13) . . ?
N2 N1 PD1 119.50(12) . . ?
C2 N2 N1 112.78(16) . . ?
C2 N3 C19 124.9(2) . . ?
C2 N3 H3 116.0(18) . . ?
C19 N3 H3 118.7(18) . . ?
N3 C19 C24 110.1(2) . . ?
N3 C19 C20 110.3(2) . . ?
C24 C19 C20 110.6(2) . . ?
N3 C19 H19 108.6 . . ?
C24 C19 H19 108.6 . . ?
C20 C19 H19 108.6 . . ?
C42 C37 C38 118.7(2) . . ?
C42 C37 P1 120.34(16) . . ?
C38 C37 P1 120.96(18) . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 P1 123.10(17) . . ?
C26 C25 P1 117.98(16) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.2(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 119.0(2) . . ?
C36 C31 P1 118.39(16) . . ?
C32 C31 P1 122.51(18) . . ?
C31 C36 C35 120.5(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N2 C2 N3 119.10(19) . . ?
N2 C2 S1 126.14(15) . . ?
N3 C2 S1 114.74(17) . . ?
C19 C20 C21 111.6(3) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.0(3) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 111.1(3) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.3(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.1(3) . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
N1 C1 C3 128.97(19) . . ?
N1 C1 H1 115.5 . . ?
C3 C1 H1 115.5 . . ?
C4 C3 C8 118.57(19) . . ?
C4 C3 C1 121.20(19) . . ?
C8 C3 C1 119.98(18) . . ?
C3 C8 C7 119.06(19) . . ?
C3 C8 C9 123.02(19) . . ?
C7 C8 C9 117.91(19) . . ?
C6 C7 C8 120.56(19) . . ?
C6 C7 C12 119.22(19) . . ?
C8 C7 C12 120.2(2) . . ?
C5 C6 C7 118.6(2) . . ?
C5 C6 C18 122.5(2) . . ?
C7 C6 C18 119.0(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C17 C18 C6 121.7(2) . . ?
C17 C18 H18 119.1 . . ?
C6 C18 H18 119.1 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 122.3(2) . . ?
C15 C16 C12 118.5(2) . . ?
C17 C16 C12 119.2(2) . . ?
C11 C12 C16 120.4(2) . . ?
C11 C12 C7 120.0(2) . . ?
C16 C12 C7 119.5(2) . . ?
C13 C11 C12 118.7(2) . . ?
C13 C11 C10 122.7(2) . . ?
C12 C11 C10 118.6(2) . . ?
C14 C13 C11 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?

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
C1 N1 N2 C2 -166.39(19) . . . . ?
PD1 N1 N2 C2 9.8(2) . . . . ?
C2 N3 C19 C24 -144.9(2) . . . . ?
C2 N3 C19 C20 92.7(3) . . . . ?
C31 P1 C37 C42 100.48(19) . . . . ?
C25 P1 C37 C42 -147.32(18) . . . . ?
PD1 P1 C37 C42 -20.6(2) . . . . ?
C31 P1 C37 C38 -80.4(2) . . . . ?
C25 P1 C37 C38 31.8(2) . . . . ?
PD1 P1 C37 C38 158.50(18) . . . . ?
C42 C37 C38 C39 -1.4(4) . . . . ?
P1 C37 C38 C39 179.5(2) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C41 C42 C37 0.1(4) . . . . ?
C38 C37 C42 C41 0.9(4) . . . . ?
P1 C37 C42 C41 180.0(2) . . . . ?
C31 P1 C25 C30 -9.2(2) . . . . ?
C37 P1 C25 C30 -121.74(19) . . . . ?
PD1 P1 C25 C30 112.37(18) . . . . ?
C31 P1 C25 C26 172.78(17) . . . . ?
C37 P1 C25 C26 60.23(19) . . . . ?
PD1 P1 C25 C26 -65.67(18) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
P1 C25 C26 C27 178.55(19) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
P1 C25 C30 C29 -178.22(19) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C37 P1 C31 C36 -168.84(18) . . . . ?
C25 P1 C31 C36 81.46(19) . . . . ?
PD1 P1 C31 C36 -44.34(19) . . . . ?
C37 P1 C31 C32 6.8(2) . . . . ?
C25 P1 C31 C32 -102.9(2) . . . . ?
PD1 P1 C31 C32 131.27(18) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
P1 C31 C36 C35 176.0(2) . . . . ?
C31 C36 C35 C34 -0.8(4) . . . . ?
C36 C35 C34 C33 0.8(5) . . . . ?
C35 C34 C33 C32 -0.2(5) . . . . ?
C34 C33 C32 C31 -0.3(5) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
P1 C31 C32 C33 -175.3(2) . . . . ?
N1 N2 C2 N3 -179.8(2) . . . . ?
N1 N2 C2 S1 1.6(3) . . . . ?
C19 N3 C2 N2 4.3(4) . . . . ?
C19 N3 C2 S1 -176.93(19) . . . . ?
PD1 S1 C2 N2 -10.2(2) . . . . ?
PD1 S1 C2 N3 171.17(17) . . . . ?
N3 C19 C20 C21 178.6(3) . . . . ?
C24 C19 C20 C21 56.5(4) . . . . ?
C19 C20 C21 C22 -55.4(5) . . . . ?
C20 C21 C22 C23 55.0(5) . . . . ?
C21 C22 C23 C24 -56.4(5) . . . . ?
N3 C19 C24 C23 -179.0(2) . . . . ?
C20 C19 C24 C23 -56.8(3) . . . . ?
C22 C23 C24 C19 57.2(4) . . . . ?
N2 N1 C1 C3 6.6(3) . . . . ?
PD1 N1 C1 C3 -169.51(17) . . . . ?
N1 C1 C3 C4 36.1(3) . . . . ?
N1 C1 C3 C8 -149.6(2) . . . . ?
C4 C3 C8 C7 -1.7(3) . . . . ?
C1 C3 C8 C7 -176.12(18) . . . . ?
C4 C3 C8 C9 178.8(2) . . . . ?
C1 C3 C8 C9 4.4(3) . . . . ?
C3 C8 C7 C6 1.5(3) . . . . ?
C9 C8 C7 C6 -178.95(19) . . . . ?
C3 C8 C7 C12 -179.12(18) . . . . ?
C9 C8 C7 C12 0.4(3) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C12 C7 C6 C5 -179.1(2) . . . . ?
C8 C7 C6 C18 -178.90(19) . . . . ?
C12 C7 C6 C18 1.7(3) . . . . ?
C7 C6 C5 C4 -1.9(4) . . . . ?
C18 C6 C5 C4 177.3(2) . . . . ?
C6 C5 C4 C3 1.7(4) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
C1 C3 C4 C5 174.5(2) . . . . ?
C5 C6 C18 C17 -179.4(3) . . . . ?
C7 C6 C18 C17 -0.2(4) . . . . ?
C6 C18 C17 C16 -1.1(4) . . . . ?
C18 C17 C16 C15 -177.4(3) . . . . ?
C18 C17 C16 C12 0.8(4) . . . . ?
C15 C16 C12 C11 0.0(3) . . . . ?
C17 C16 C12 C11 -178.3(2) . . . . ?
C15 C16 C12 C7 179.0(2) . . . . ?
C17 C16 C12 C7 0.7(3) . . . . ?
C6 C7 C12 C11 177.0(2) . . . . ?
C8 C7 C12 C11 -2.3(3) . . . . ?
C6 C7 C12 C16 -1.9(3) . . . . ?
C8 C7 C12 C16 178.70(19) . . . . ?
C16 C12 C11 C13 1.7(3) . . . . ?
C7 C12 C11 C13 -177.2(2) . . . . ?
C16 C12 C11 C10 -178.7(2) . . . . ?
C7 C12 C11 C10 2.3(3) . . . . ?
C12 C11 C13 C14 -1.2(4) . . . . ?
C10 C11 C13 C14 179.3(3) . . . . ?
C11 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C16 3.1(5) . . . . ?
C17 C16 C15 C14 175.8(3) . . . . ?
C12 C16 C15 C14 -2.4(4) . . . . ?
C13 C11 C10 C9 179.2(2) . . . . ?
C12 C11 C10 C9 -0.3(3) . . . . ?
C11 C10 C9 C8 -1.7(3) . . . . ?
C3 C8 C9 C10 -178.9(2) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1866633'
loop_
_audit_author_name
_audit_author_address
'Victor Marcelo deflon'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2018-09-09 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 N6 S2'
_chemical_formula_weight         662.85

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'

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

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

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

_cell_length_a                   7.8769(3)
_cell_length_b                   8.6861(3)
_cell_length_c                   26.3559(10)
_cell_angle_alpha                94.574(2)
_cell_angle_beta                 92.802(2)
_cell_angle_gamma                112.551(2)
_cell_volume                     1653.88(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3777
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.96

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20426
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_full        25.078
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5829
_reflns_number_gt                3569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+0.5873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5829
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65216(14) 1.12995(12) 0.21734(3) 0.0805(3) Uani 1 1 d . . . . .
S01 S 0.92304(12) 0.88408(12) 0.31125(3) 0.0732(3) Uani 1 1 d . . . . .
N3 N 0.3466(4) 1.0798(4) 0.26456(10) 0.0832(7) Uani 1 1 d . . . . .
H3 H 0.280365 1.035622 0.288632 0.100 Uiso 1 1 calc R U . . .
C011 C 0.2413(4) 0.7001(3) -0.02565(10) 0.0483(7) Uani 1 1 d . . . . .
N01 N 0.6280(3) 0.6326(3) 0.18634(8) 0.0575(6) Uani 1 1 d . . . . .
N02 N 0.7054(4) 0.7516(4) 0.22750(9) 0.0637(7) Uani 1 1 d . . . . .
C016 C 0.1266(4) 0.4107(3) -0.06504(10) 0.0475(6) Uani 1 1 d . . . . .
C012 C 0.2159(3) 0.5309(3) -0.02280(9) 0.0413(6) Uani 1 1 d . . . . .
C8 C 0.4709(5) 0.7994(4) 0.46627(10) 0.0609(8) Uani 1 1 d . . . . .
C3 C 0.4008(5) 0.8472(3) 0.42311(10) 0.0533(7) Uani 1 1 d . . . . .
C1 C 0.5059(5) 0.9028(4) 0.37983(10) 0.0680(9) Uani 1 1 d . . . . .
H1 H 0.622585 0.899717 0.379489 0.082 Uiso 1 1 calc R U . . .
N1 N 0.4457(4) 0.9554(3) 0.34253(9) 0.0605(7) Uani 1 1 d . . . . .
N2 N 0.5615(4) 1.0078(3) 0.30452(9) 0.0696(8) Uani 1 1 d . . . . .
C2 C 0.5102(5) 1.0707(3) 0.26393(11) 0.0619(8) Uani 1 1 d . . . . .
C19 C 0.2666(5) 1.1592(5) 0.22753(13) 0.0832(7) Uani 1 1 d . . . . .
H19A H 0.182984 1.200591 0.244157 0.100 Uiso 1 1 calc R U . . .
H19B H 0.364554 1.253687 0.215875 0.100 Uiso 1 1 calc R U . . .
C20 C 0.1683(6) 1.0396(5) 0.18432(15) 0.1186(15) Uani 1 1 d . . . . .
H20A H 0.251523 0.999423 0.167731 0.178 Uiso 1 1 calc R U . . .
H20B H 0.117897 1.092677 0.160658 0.178 Uiso 1 1 calc R U . . .
H20C H 0.070067 0.947062 0.195847 0.178 Uiso 1 1 calc R U . . .
C7 C 0.3653(4) 0.7509(3) 0.50811(11) 0.0566(8) Uani 1 1 d . . . . .
C12 C 0.4313(5) 0.7011(3) 0.55204(10) 0.0580(8) Uani 1 1 d . . . . .
C16 C 0.3273(5) 0.6524(4) 0.59322(13) 0.0826(11) Uani 1 1 d . . . . .
C15 C 0.3945(6) 0.5987(4) 0.63511(12) 0.0826(11) Uani 1 1 d . . . . .
H15 H 0.336742 0.594465 0.665204 0.099 Uiso 1 1 calc R U . A 1
C014 C 0.0933(4) 0.6279(4) -0.11139(11) 0.0659(8) Uani 1 1 d . . . . .
H014 H 0.053637 0.660477 -0.140984 0.079 Uiso 1 1 calc R U . . .
C013 C 0.1794(4) 0.7453(4) -0.07049(11) 0.0602(8) Uani 1 1 d . . . . .
H013 H 0.196815 0.856595 -0.072649 0.072 Uiso 1 1 calc R U . . .
C010 C 0.3307(4) 0.8177(3) 0.01767(11) 0.0547(7) Uani 1 1 d . . . . .
H010 H 0.346450 0.929113 0.016551 0.066 Uiso 1 1 calc R U . . .
C09 C 0.3930(4) 0.7731(3) 0.06009(11) 0.0524(7) Uani 1 1 d . . . . .
H09 H 0.450940 0.854332 0.087419 0.063 Uiso 1 1 calc R U . . .
C08 C 0.3727(3) 0.6029(3) 0.06444(9) 0.0433(6) Uani 1 1 d . . . . .
C03 C 0.4407(4) 0.5519(3) 0.10756(9) 0.0456(6) Uani 1 1 d . . . . .
C01 C 0.5345(4) 0.6693(4) 0.15200(10) 0.0540(7) Uani 1 1 d . . . . .
H01 H 0.526094 0.773506 0.155506 0.065 Uiso 1 1 calc R U . . .
C02 C 0.8291(4) 0.7345(4) 0.26171(11) 0.0581(7) Uani 1 1 d . . . . .
N03 N 0.8661(4) 0.5987(4) 0.25289(11) 0.0682(7) Uani 1 1 d . . . . .
C019 C 1.0083(5) 0.5639(4) 0.28159(13) 0.0768(10) Uani 1 1 d . . . . .
H01A H 0.958915 0.447858 0.288796 0.092 Uiso 1 1 calc R U . . .
H01B H 1.043729 0.634275 0.313943 0.092 Uiso 1 1 calc R U . . .
C020 C 1.1742(5) 0.5960(5) 0.25250(14) 0.0893(11) Uani 1 1 d . . . . .
H02A H 1.143195 0.515790 0.222804 0.134 Uiso 1 1 calc R U . . .
H02B H 1.270884 0.585729 0.273824 0.134 Uiso 1 1 calc R U . . .
H02C H 1.215382 0.707135 0.242167 0.134 Uiso 1 1 calc R U . . .
C015 C 0.0651(4) 0.4613(4) -0.10883(11) 0.0606(8) Uani 1 1 d . . . . .
H015 H 0.004621 0.382429 -0.136527 0.073 Uiso 1 1 calc R U . . .
C017 C 0.1035(4) 0.2408(3) -0.06128(11) 0.0562(7) Uani 1 1 d . . . . .
H017 H 0.043131 0.159994 -0.088544 0.067 Uiso 1 1 calc R U . . .
C018 C 0.1662(4) 0.1957(3) -0.01977(11) 0.0540(7) Uani 1 1 d . . . . .
H018 H 0.149415 0.084027 -0.018854 0.065 Uiso 1 1 calc R U . . .
C06 C 0.2584(4) 0.3128(3) 0.02348(10) 0.0452(6) Uani 1 1 d . . . . .
C05 C 0.3281(4) 0.2687(3) 0.06710(10) 0.0519(7) Uani 1 1 d . . . . .
H05 H 0.312802 0.157658 0.068689 0.062 Uiso 1 1 calc R U . . .
C04 C 0.4183(4) 0.3846(3) 0.10754(10) 0.0525(7) Uani 1 1 d . . . . .
H04 H 0.465931 0.351308 0.135704 0.063 Uiso 1 1 calc R U . . .
C07 C 0.2821(3) 0.4828(3) 0.02187(9) 0.0409(6) Uani 1 1 d . . . . .
C4A C 0.2244(8) 0.8885(8) 0.4305(2) 0.0469(14) Uani 0.507(3) 1 d . . P B 1
H4A H 0.178553 0.928951 0.403700 0.056 Uiso 0.507(3) 1 calc R U P B 1
C5A C 0.1361(7) 0.8677(6) 0.4742(2) 0.0483(14) Uani 0.507(3) 1 d . . P B 1
H5A H 0.033392 0.895243 0.476257 0.058 Uiso 0.507(3) 1 calc R U P B 1
C6A C 0.1949(7) 0.8068(7) 0.51585(19) 0.0436(13) Uani 0.507(3) 1 d . . P B 1
C9A C 0.5948(7) 0.7305(7) 0.46449(19) 0.0451(13) Uani 0.507(3) 1 d . . P B 1
H9A H 0.648214 0.727435 0.433928 0.054 Uiso 0.507(3) 1 calc R U P B 1
C10A C 0.6485(7) 0.6648(6) 0.5035(2) 0.0472(14) Uani 0.507(3) 1 d . . P B 1
H10A H 0.747286 0.632134 0.500376 0.057 Uiso 0.507(3) 1 calc R U P B 1
C11A C 0.5584(8) 0.6435(8) 0.5498(2) 0.0457(13) Uani 0.507(3) 1 d . . P B 1
C13A C 0.6123(8) 0.5767(7) 0.5906(2) 0.0569(15) Uani 0.507(3) 1 d . . P B 1
H13A H 0.711447 0.544281 0.588154 0.068 Uiso 0.507(3) 1 calc R U P B 1
C14A C 0.5238(15) 0.5573(10) 0.6344(4) 0.066(2) Uani 0.507(3) 1 d . . P B 1
H14A H 0.561313 0.514488 0.662052 0.079 Uiso 0.507(3) 1 calc R U P B 1
C17A C 0.1621(8) 0.7253(7) 0.6016(2) 0.0549(15) Uani 0.507(3) 1 d . . P B 1
H17A H 0.109214 0.721265 0.632533 0.066 Uiso 0.507(3) 1 calc R U P B 1
C18A C 0.1083(7) 0.7894(7) 0.5628(2) 0.0538(14) Uani 0.507(3) 1 d . . P B 1
H18A H 0.011063 0.824187 0.566166 0.065 Uiso 0.507(3) 1 calc R U P B 1
C4B C 0.2330(10) 0.7986(8) 0.4139(2) 0.0495(15) Uani 0.493(3) 1 d . . P B 2
H4B H 0.183732 0.814141 0.382889 0.059 Uiso 0.493(3) 1 calc R U P B 2
C5B C 0.1197(8) 0.7218(7) 0.4498(2) 0.0529(15) Uani 0.493(3) 1 d . . P B 2
H5B H -0.007164 0.688411 0.443405 0.063 Uiso 0.493(3) 1 calc R U P B 2
C6B C 0.1910(8) 0.6925(7) 0.4959(2) 0.0454(13) Uani 0.493(3) 1 d . . P B 2
C9B C 0.6977(8) 0.8627(7) 0.4766(2) 0.0496(14) Uani 0.493(3) 1 d . . P B 2
H9B H 0.775381 0.917278 0.452539 0.060 Uiso 0.493(3) 1 calc R U P B 2
C10B C 0.7657(8) 0.8330(7) 0.5204(2) 0.0568(15) Uani 0.493(3) 1 d . . P B 2
H10B H 0.892618 0.864164 0.525838 0.068 Uiso 0.493(3) 1 calc R U P B 2
C11B C 0.6539(9) 0.7562(8) 0.5592(2) 0.0514(15) Uani 0.493(3) 1 d . . P B 2
C13B C 0.7240(10) 0.7221(8) 0.6044(2) 0.0674(18) Uani 0.493(3) 1 d . . P B 2
H13B H 0.850421 0.751984 0.610781 0.081 Uiso 0.493(3) 1 calc R U P B 2
C14B C 0.6065(18) 0.6441(12) 0.6398(4) 0.081(3) Uani 0.493(3) 1 d . . P B 2
H14B H 0.657158 0.616458 0.668563 0.097 Uiso 0.493(3) 1 calc R U P B 2
C17B C 0.1486(10) 0.5839(7) 0.5780(2) 0.0621(17) Uani 0.493(3) 1 d . . P B 2
H17B H 0.068947 0.513216 0.598880 0.075 Uiso 0.493(3) 1 calc R U P B 2
C18B C 0.0775(8) 0.6114(7) 0.5342(2) 0.0597(16) Uani 0.493(3) 1 d . . P B 2
H18B H -0.049848 0.576611 0.528584 0.072 Uiso 0.493(3) 1 calc R U P B 2
H2 H 0.675(5) 0.996(4) 0.3046(12) 0.087(11) Uiso 1 1 d . . . . .
H03 H 0.804(5) 0.524(4) 0.2263(13) 0.089(12) Uiso 1 1 d . . . . .
H02 H 0.701(5) 0.851(4) 0.2284(12) 0.085(12) Uiso 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
S1 C2 1.678(3) . ?
S01 C02 1.685(3) . ?
N3 C2 1.322(4) . ?
N3 C19 1.485(4) . ?
C011 C013 1.397(4) . ?
C011 C012 1.414(3) . ?
C011 C010 1.424(4) . ?
N01 C01 1.275(3) . ?
N01 N02 1.375(3) . ?
N02 C02 1.353(4) . ?
C016 C015 1.396(4) . ?
C016 C012 1.414(3) . ?
C016 C017 1.429(4) . ?
C012 C07 1.421(3) . ?
C8 C9A 1.327(5) . ?
C8 C3 1.400(4) . ?
C8 C7 1.407(4) . ?
C8 C9B 1.656(7) . ?
C3 C4B 1.228(7) . ?
C3 C1 1.447(4) . ?
C3 C4A 1.579(7) . ?
C1 N1 1.262(3) . ?
N1 N2 1.373(3) . ?
N2 C2 1.351(3) . ?
C19 C20 1.443(5) . ?
C7 C6B 1.282(6) . ?
C7 C12 1.411(4) . ?
C7 C6A 1.609(6) . ?
C12 C11A 1.281(6) . ?
C12 C16 1.387(4) . ?
C12 C11B 1.628(7) . ?
C16 C17B 1.326(7) . ?
C16 C15 1.390(4) . ?
C16 C17A 1.668(7) . ?
C15 C14A 1.203(11) . ?
C15 C14B 1.557(13) . ?
C014 C013 1.373(4) . ?
C014 C015 1.385(4) . ?
C010 C09 1.343(4) . ?
C09 C08 1.439(3) . ?
C08 C03 1.406(3) . ?
C08 C07 1.421(3) . ?
C03 C04 1.395(3) . ?
C03 C01 1.451(4) . ?
C02 N03 1.326(4) . ?
N03 C019 1.459(4) . ?
C019 C020 1.492(5) . ?
C017 C018 1.326(4) . ?
C018 C06 1.424(4) . ?
C06 C05 1.393(3) . ?
C06 C07 1.419(3) . ?
C05 C04 1.364(4) . ?
C4Aa C5A 1.364(7) . ?
C5Aa C6A 1.389(7) . ?
C6Aa C18A 1.432(7) . ?
C9Aa C10A 1.341(7) . ?
C10Aa C11A 1.430(7) . ?
C11Aa C13A 1.385(7) . ?
C13Aa C14A 1.365(12) . ?
C17Aa C18A 1.330(7) . ?
C4Bb C5B 1.364(8) . ?
C5Bb C6B 1.396(7) . ?
C6Bb C18B 1.427(7) . ?
C9Bb C10B 1.335(7) . ?
C10Bb C11B 1.417(8) . ?
C11Bb C13B 1.391(8) . ?
C13Bb C14B 1.374(13) . ?
C17Bb C18B 1.337(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N3 C19 126.0(3) . . ?
C013 C011 C012 119.2(3) . . ?
C013 C011 C010 122.8(3) . . ?
C012 C011 C010 118.0(2) . . ?
C01 N01 N02 116.1(2) . . ?
C02 N02 N01 119.9(3) . . ?
C015 C016 C012 119.4(2) . . ?
C015 C016 C017 122.3(3) . . ?
C012 C016 C017 118.3(2) . . ?
C011 C012 C016 119.4(2) . . ?
C011 C012 C07 120.2(2) . . ?
C016 C012 C07 120.4(2) . . ?
C9Aa C8 C3 123.1(3) . . ?
C9Aa C8 C7 110.3(3) . . ?
C3 C8 C7 121.1(3) . . ?
C3 C8 C9B 118.0(3) . . ?
C7 C8 C9B 117.5(3) . . ?
C4Bb C3 C8 119.3(4) . . ?
C4Bb C3 C1 114.5(4) . . ?
C8 C3 C1 123.2(3) . . ?
C8 C3 C4A 115.3(3) . . ?
C1 C3 C4A 119.2(3) . . ?
N1 C1 C3 122.7(3) . . ?
C1 N1 N2 116.6(3) . . ?
C2 N2 N1 120.5(3) . . ?
N3 C2 N2 115.4(3) . . ?
N3 C2 S1 125.0(2) . . ?
N2 C2 S1 119.6(3) . . ?
C20 C19 N3 110.4(3) . . ?
C6Bb C7 C8 113.2(3) . . ?
C6Bb C7 C12 118.8(3) . . ?
C8 C7 C12 122.6(3) . . ?
C8 C7 C6A 119.6(3) . . ?
C12 C7 C6A 115.0(3) . . ?
C11Aa C12 C16 112.6(3) . . ?
C11Aa C12 C7 120.7(4) . . ?
C16 C12 C7 122.7(3) . . ?
C16 C12 C11B 119.8(3) . . ?
C7 C12 C11B 115.1(3) . . ?
C17Bb C16 C12 110.7(4) . . ?
C17Bb C16 C15 119.8(4) . . ?
C12 C16 C15 121.1(4) . . ?
C12 C16 C17A 117.2(3) . . ?
C15 C16 C17A 117.9(4) . . ?
C14Aa C15 C16 123.3(6) . . ?
C16 C15 C14B 115.5(5) . . ?
C013 C014 C015 120.4(3) . . ?
C014 C013 C011 121.0(3) . . ?
C09 C010 C011 122.1(2) . . ?
C010 C09 C08 121.8(3) . . ?
C03 C08 C07 119.3(2) . . ?
C03 C08 C09 123.6(2) . . ?
C07 C08 C09 117.1(2) . . ?
C04 C03 C08 119.2(2) . . ?
C04 C03 C01 119.2(2) . . ?
C08 C03 C01 121.6(2) . . ?
N01 C01 C03 121.4(3) . . ?
N03 C02 N02 116.1(3) . . ?
N03 C02 S01 125.4(2) . . ?
N02 C02 S01 118.5(2) . . ?
C02 N03 C019 125.2(3) . . ?
N03 C019 C020 111.3(3) . . ?
C014 C015 C016 120.6(3) . . ?
C018 C017 C016 121.4(3) . . ?
C017 C018 C06 122.1(3) . . ?
C05 C06 C07 118.4(2) . . ?
C05 C06 C018 123.1(2) . . ?
C07 C06 C018 118.5(2) . . ?
C04 C05 C06 121.6(2) . . ?
C05 C04 C03 121.4(2) . . ?
C06 C07 C012 119.2(2) . . ?
C06 C07 C08 120.0(2) . . ?
C012 C07 C08 120.7(2) . . ?
C5Aa C4Aa C3 123.2(4) . . ?
C4Aa C5Aa C6A 122.0(5) . . ?
C5Aa C6Aa C18A 122.9(5) . . ?
C5Aa C6Aa C7 116.0(4) . . ?
C18Aa C6Aa C7 121.0(4) . . ?
C8 C9Aa C10A 124.8(5) . . ?
C9Aa C10Aa C11A 122.0(5) . . ?
C12 C11Aa C13A 122.1(5) . . ?
C12 C11Aa C10A 114.8(4) . . ?
C13Aa C11Aa C10A 122.9(5) . . ?
C14Aa C13Aa C11A 121.8(7) . . ?
C15 C14Aa C13A 116.3(8) . . ?
C18Aa C17Aa C16 118.0(5) . . ?
C17Aa C18Aa C6A 122.2(5) . . ?
C3 C4Bb C5B 119.3(5) . . ?
C4Bb C5Bb C6B 121.1(5) . . ?
C7 C6Bb C5B 121.1(5) . . ?
C7 C6Bb C18B 115.6(5) . . ?
C5Bb C6Bb C18B 123.0(5) . . ?
C10Bb C9Bb C8 118.1(5) . . ?
C9Bb C10Bb C11B 123.2(6) . . ?
C13Bb C11Bb C10B 123.3(6) . . ?
C13Bb C11Bb C12 116.2(5) . . ?
C10Bb C11Bb C12 120.5(4) . . ?
C14Bb C13Bb C11B 120.0(8) . . ?
C13Bb C14Bb C15 124.7(8) . . ?
C16 C17Bb C18B 123.2(5) . . ?
C17Bb C18Bb C6B 122.0(6) . . ?

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
C01 N01 N02 C02 -170.0(3) . . . . ?
C013 C011 C012 C016 -0.8(4) . . . . ?
C010 C011 C012 C016 179.6(2) . . . . ?
C013 C011 C012 C07 178.3(2) . . . . ?
C010 C011 C012 C07 -1.3(4) . . . . ?
C015 C016 C012 C011 0.0(4) . . . . ?
C017 C016 C012 C011 179.7(2) . . . . ?
C015 C016 C012 C07 -179.1(2) . . . . ?
C017 C016 C012 C07 0.6(4) . . . . ?
C7 C8 C3 C4Bb -22.9(5) . . . . ?
C9Bb C8 C3 C4Bb 178.3(5) . . . . ?
C9Aa C8 C3 C1 -30.6(5) . . . . ?
C7 C8 C3 C1 178.1(3) . . . . ?
C9Bb C8 C3 C1 19.2(4) . . . . ?
C9Aa C8 C3 C4Aa 166.8(4) . . . . ?
C7 C8 C3 C4Aa 15.5(4) . . . . ?
C4Bb C3 C1 N1 24.5(5) . . . . ?
C8 C3 C1 N1 -175.5(3) . . . . ?
C4Aa C3 C1 N1 -13.5(5) . . . . ?
C3 C1 N1 N2 178.6(3) . . . . ?
C1 N1 N2 C2 -178.0(3) . . . . ?
C19 N3 C2 N2 173.5(3) . . . . ?
C19 N3 C2 S1 -6.7(5) . . . . ?
N1 N2 C2 N3 1.2(4) . . . . ?
N1 N2 C2 S1 -178.7(2) . . . . ?
C2 N3 C19 C20 88.2(4) . . . . ?
C3 C8 C7 C6Bb 25.9(5) . . . . ?
C9Bb C8 C7 C6Bb -175.2(4) . . . . ?
C9Aa C8 C7 C12 24.9(4) . . . . ?
C3 C8 C7 C12 179.6(3) . . . . ?
C9Bb C8 C7 C12 -21.5(4) . . . . ?
C9Aa C8 C7 C6Aa -175.2(4) . . . . ?
C3 C8 C7 C6Aa -20.5(4) . . . . ?
C8 C7 C12 C11Aa -23.9(5) . . . . ?
C6Aa C7 C12 C11Aa 175.4(4) . . . . ?
C6Bb C7 C12 C16 -27.4(5) . . . . ?
C8 C7 C12 C16 -179.7(3) . . . . ?
C6Aa C7 C12 C16 19.5(4) . . . . ?
C6Bb C7 C12 C11Bb 170.2(4) . . . . ?
C8 C7 C12 C11Bb 17.9(4) . . . . ?
C7 C12 C16 C17Bb 29.7(5) . . . . ?
C11Bb C12 C16 C17Bb -168.6(4) . . . . ?
C11Aa C12 C16 C15 20.2(5) . . . . ?
C7 C12 C16 C15 177.8(3) . . . . ?
C11Bb C12 C16 C15 -20.6(5) . . . . ?
C11Aa C12 C16 C17Aa 177.8(4) . . . . ?
C7 C12 C16 C17Aa -24.6(5) . . . . ?
C12 C16 C15 C14Aa -16.1(8) . . . . ?
C17Aa C16 C15 C14Aa -173.5(6) . . . . ?
C17Bb C16 C15 C14Bb 161.9(6) . . . . ?
C12 C16 C15 C14Bb 16.7(6) . . . . ?
C015 C014 C013 C011 0.4(5) . . . . ?
C012 C011 C013 C014 0.6(4) . . . . ?
C010 C011 C013 C014 -179.8(3) . . . . ?
C013 C011 C010 C09 -178.5(3) . . . . ?
C012 C011 C010 C09 1.1(4) . . . . ?
C011 C010 C09 C08 -0.2(4) . . . . ?
C010 C09 C08 C03 178.1(3) . . . . ?
C010 C09 C08 C07 -0.5(4) . . . . ?
C07 C08 C03 C04 0.2(4) . . . . ?
C09 C08 C03 C04 -178.3(2) . . . . ?
C07 C08 C03 C01 179.9(2) . . . . ?
C09 C08 C03 C01 1.4(4) . . . . ?
N02 N01 C01 C03 -177.9(2) . . . . ?
C04 C03 C01 N01 14.1(4) . . . . ?
C08 C03 C01 N01 -165.6(2) . . . . ?
N01 N02 C02 N03 -0.7(4) . . . . ?
N01 N02 C02 S01 179.2(2) . . . . ?
N02 C02 N03 C019 173.3(3) . . . . ?
S01 C02 N03 C019 -6.6(5) . . . . ?
C02 N03 C019 C020 -102.9(4) . . . . ?
C013 C014 C015 C016 -1.1(4) . . . . ?
C012 C016 C015 C014 0.9(4) . . . . ?
C017 C016 C015 C014 -178.7(3) . . . . ?
C015 C016 C017 C018 178.6(3) . . . . ?
C012 C016 C017 C018 -1.1(4) . . . . ?
C016 C017 C018 C06 0.5(4) . . . . ?
C017 C018 C06 C05 -178.8(3) . . . . ?
C017 C018 C06 C07 0.5(4) . . . . ?
C07 C06 C05 C04 -0.4(4) . . . . ?
C018 C06 C05 C04 178.9(3) . . . . ?
C06 C05 C04 C03 1.7(4) . . . . ?
C08 C03 C04 C05 -1.6(4) . . . . ?
C01 C03 C04 C05 178.7(2) . . . . ?
C05 C06 C07 C012 178.4(2) . . . . ?
C018 C06 C07 C012 -0.9(3) . . . . ?
C05 C06 C07 C08 -1.0(4) . . . . ?
C018 C06 C07 C08 179.7(2) . . . . ?
C011 C012 C07 C06 -178.7(2) . . . . ?
C016 C012 C07 C06 0.4(3) . . . . ?
C011 C012 C07 C08 0.6(4) . . . . ?
C016 C012 C07 C08 179.7(2) . . . . ?
C03 C08 C07 C06 1.0(3) . . . . ?
C09 C08 C07 C06 179.6(2) . . . . ?
C03 C08 C07 C012 -178.4(2) . . . . ?
C09 C08 C07 C012 0.2(3) . . . . ?
C8 C3 C4Aa C5Aa -4.8(7) . . . . ?
C1 C3 C4Aa C5Aa -168.1(5) . . . . ?
C3 C4Aa C5Aa C6Aa -0.5(9) . . . . ?
C4Aa C5Aa C6Aa C18Aa 177.8(5) . . . . ?
C4Aa C5Aa C6Aa C7 -3.8(8) . . . . ?
C8 C7 C6Aa C5Aa 14.2(6) . . . . ?
C12 C7 C6Aa C5Aa 175.6(4) . . . . ?
C8 C7 C6Aa C18Aa -167.3(4) . . . . ?
C12 C7 C6Aa C18Aa -6.0(6) . . . . ?
C3 C8 C9Aa C10Aa -171.5(5) . . . . ?
C7 C8 C9Aa C10Aa -17.5(7) . . . . ?
C8 C9Aa C10Aa C11Aa 8.2(9) . . . . ?
C16 C12 C11Aa C13Aa -14.8(7) . . . . ?
C7 C12 C11Aa C13Aa -172.9(5) . . . . ?
C16 C12 C11Aa C10Aa 169.6(4) . . . . ?
C7 C12 C11Aa C10Aa 11.5(7) . . . . ?
C9Aa C10Aa C11Aa C12 -4.1(8) . . . . ?
C9Aa C10Aa C11Aa C13Aa -179.7(6) . . . . ?
C12 C11Aa C13Aa C14Aa 4.9(11) . . . . ?
C10Aa C11Aa C13Aa C14Aa -179.9(7) . . . . ?
C16 C15 C14Aa C13Aa 4.5(11) . . . . ?
C11Aa C13Aa C14Aa C15 1.2(12) . . . . ?
C12 C16 C17Aa C18Aa 16.3(6) . . . . ?
C15 C16 C17Aa C18Aa 174.6(4) . . . . ?
C16 C17Aa C18Aa C6Aa -3.9(8) . . . . ?
C5Aa C6Aa C18Aa C17Aa 177.6(5) . . . . ?
C7 C6Aa C18Aa C17Aa -0.8(8) . . . . ?
C8 C3 C4Bb C5Bb 10.1(8) . . . . ?
C1 C3 C4Bb C5Bb 170.9(5) . . . . ?
C3 C4Bb C5Bb C6Bb -2.2(9) . . . . ?
C8 C7 C6Bb C5Bb -17.7(7) . . . . ?
C12 C7 C6Bb C5Bb -172.4(4) . . . . ?
C8 C7 C6Bb C18Bb 168.2(4) . . . . ?
C12 C7 C6Bb C18Bb 13.5(6) . . . . ?
C4Bb C5Bb C6Bb C7 6.8(9) . . . . ?
C4Bb C5Bb C6Bb C18Bb -179.5(6) . . . . ?
C3 C8 C9Bb C10Bb 172.9(4) . . . . ?
C7 C8 C9Bb C10Bb 13.3(6) . . . . ?
C8 C9Bb C10Bb C11Bb -2.5(8) . . . . ?
C9Bb C10Bb C11Bb C13Bb 178.7(6) . . . . ?
C9Bb C10Bb C11Bb C12 -0.7(9) . . . . ?
C16 C12 C11Bb C13Bb 11.4(7) . . . . ?
C7 C12 C11Bb C13Bb 174.3(4) . . . . ?
C16 C12 C11Bb C10Bb -169.2(4) . . . . ?
C7 C12 C11Bb C10Bb -6.2(6) . . . . ?
C10Bb C11Bb C13Bb C14Bb -178.6(7) . . . . ?
C12 C11Bb C13Bb C14Bb 0.8(9) . . . . ?
C11Bb C13Bb C14Bb C15 -4.2(12) . . . . ?
C16 C15 C14Bb C13Bb -4.1(11) . . . . ?
C12 C16 C17Bb C18Bb -21.7(7) . . . . ?
C15 C16 C17Bb C18Bb -170.3(5) . . . . ?
C16 C17Bb C18Bb C6Bb 11.5(9) . . . . ?
C7 C6Bb C18Bb C17Bb -6.3(8) . . . . ?
C5Bb C6Bb C18Bb C17Bb 179.7(6) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1866635'
loop_
_audit_author_name
_audit_author_address
'Victor Marcelo deflon'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2018-09-09 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H31 Cl N3 P Pd S'
_chemical_formula_weight         734.54

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'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   14.2704(11)
_cell_length_b                   12.0045(8)
_cell_length_c                   21.2465(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.283(2)
_cell_angle_gamma                90
_cell_volume                     3435.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9526
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.41

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.510
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73175
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7061
_reflns_number_gt                6549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+3.4139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0077(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7061
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PD1 Pd 0.27604(2) 0.38243(2) 0.30074(2) 0.02791(7) Uani 1 1 d . . . . .
S1 S 0.32156(6) 0.44987(5) 0.21719(3) 0.04436(16) Uani 1 1 d . . . . .
CL1 Cl 0.21756(5) 0.31479(5) 0.38494(3) 0.04467(15) Uani 1 1 d . . . . .
P1 P 0.28309(4) 0.20610(4) 0.26621(3) 0.02799(12) Uani 1 1 d . . . . .
N1 N 0.27705(14) 0.55119(15) 0.32720(9) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.29277(17) 0.63305(16) 0.28531(10) 0.0389(5) Uani 1 1 d . . . . .
N3 N 0.3332(2) 0.66238(18) 0.19143(12) 0.0473(6) Uani 1 1 d . . . . .
C21 C 0.30668(18) 0.19015(18) 0.18715(11) 0.0339(5) Uani 1 1 d . . . . .
C22 C 0.2278(2) 0.1861(2) 0.12736(13) 0.0482(6) Uani 1 1 d . . . . .
H22 H 0.162749 0.187315 0.127640 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2465(3) 0.1803(3) 0.06735(14) 0.0629(8) Uani 1 1 d . . . . .
H23 H 0.193682 0.178286 0.027471 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3422(3) 0.1774(3) 0.06620(15) 0.0633(8) Uani 1 1 d . . . . .
H24 H 0.353959 0.173115 0.025749 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4204(3) 0.1809(3) 0.12498(15) 0.0579(8) Uani 1 1 d . . . . .
H25 H 0.485226 0.178383 0.124322 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4029(2) 0.1883(2) 0.18533(13) 0.0442(6) Uani 1 1 d . . . . .
H26 H 0.456227 0.191996 0.224901 0.053 Uiso 1 1 calc R U . . .
C27 C 0.38260(16) 0.12777(18) 0.32559(11) 0.0318(5) Uani 1 1 d . . . . .
C32 C 0.4266(2) 0.1684(2) 0.38943(13) 0.0482(6) Uani 1 1 d . . . . .
H32 H 0.405305 0.235548 0.401899 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5031(3) 0.1086(3) 0.43526(17) 0.0712(10) Uani 1 1 d . . . . .
H31 H 0.533281 0.136642 0.478000 0.085 Uiso 1 1 calc R U . . .
C30 C 0.5339(2) 0.0092(3) 0.41764(19) 0.0693(10) Uani 1 1 d . . . . .
H30 H 0.583942 -0.030872 0.448637 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4910(2) -0.0317(3) 0.35422(18) 0.0579(8) Uani 1 1 d . . . . .
H29 H 0.512273 -0.099329 0.342333 0.069 Uiso 1 1 calc R U . . .
C28 C 0.41579(19) 0.0277(2) 0.30770(14) 0.0424(6) Uani 1 1 d . . . . .
H28 H 0.387710 0.000439 0.264570 0.051 Uiso 1 1 calc R U . . .
C33 C 0.16791(17) 0.1297(2) 0.25236(11) 0.0349(5) Uani 1 1 d . . . . .
C34 C 0.1663(2) 0.0151(2) 0.25589(17) 0.0567(8) Uani 1 1 d . . . . .
H34 H 0.225551 -0.024568 0.268237 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0769(3) -0.0413(3) 0.2412(2) 0.0784(11) Uani 1 1 d . . . . .
H35 H 0.076496 -0.118644 0.243332 0.094 Uiso 1 1 calc R U . . .
C36 C -0.0107(2) 0.0163(3) 0.22349(19) 0.0728(10) Uani 1 1 d . . . . .
H36 H -0.070475 -0.021942 0.213840 0.087 Uiso 1 1 calc R U . . .
C37 C -0.0105(2) 0.1297(3) 0.22000(18) 0.0656(9) Uani 1 1 d . . . . .
H37 H -0.070116 0.168786 0.207870 0.079 Uiso 1 1 calc R U . . .
C38 C 0.07918(19) 0.1873(2) 0.23464(14) 0.0491(6) Uani 1 1 d . . . . .
H38 H 0.079197 0.264628 0.232462 0.059 Uiso 1 1 calc R U . . .
C2 C 0.31333(19) 0.5916(2) 0.23477(12) 0.0368(5) Uani 1 1 d . . . . .
C19 C 0.3192(3) 0.7812(2) 0.19326(15) 0.0552(7) Uani 1 1 d . . . . .
H19A H 0.351932 0.808237 0.238196 0.066 Uiso 1 1 calc R U . . .
H19B H 0.248885 0.797351 0.181418 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3603(3) 0.8404(3) 0.14615(17) 0.0690(9) Uani 1 1 d . . . . .
H20A H 0.431378 0.835093 0.162155 0.104 Uiso 1 1 calc R U . . .
H20B H 0.341002 0.917351 0.143232 0.104 Uiso 1 1 calc R U . . .
H20C H 0.334773 0.806742 0.102825 0.104 Uiso 1 1 calc R U . . .
C1 C 0.25726(19) 0.5828(2) 0.37963(12) 0.0372(5) Uani 1 1 d . . . . .
H1 H 0.248432 0.524469 0.405912 0.045 Uiso 1 1 calc R U . . .
C3 C 0.24621(18) 0.6930(2) 0.40517(11) 0.0365(5) Uani 1 1 d . . . . .
C4 C 0.28640(19) 0.7901(2) 0.38812(12) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.321714 0.785528 0.358432 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2751(2) 0.8921(2) 0.41406(13) 0.0422(6) Uani 1 1 d . . . . .
H5 H 0.303276 0.954837 0.401826 0.051 Uiso 1 1 calc R U . . .
C6 C 0.22212(18) 0.9034(2) 0.45848(12) 0.0396(5) Uani 1 1 d . . . . .
C7 C 0.18096(18) 0.8068(2) 0.47748(12) 0.0380(5) Uani 1 1 d . . . . .
C12 C 0.12661(19) 0.8174(2) 0.52318(13) 0.0456(6) Uani 1 1 d . . . . .
C11 C 0.0835(2) 0.7230(3) 0.54190(15) 0.0578(8) Uani 1 1 d . . . . .
C10 C 0.0979(3) 0.6178(3) 0.51562(18) 0.0714(10) Uani 1 1 d . . . . .
H10 H 0.071746 0.554443 0.528783 0.086 Uiso 1 1 calc R U . . .
C9 C 0.1484(3) 0.6067(3) 0.47216(16) 0.0615(9) Uani 1 1 d . . . . .
H9 H 0.154558 0.536516 0.455436 0.074 Uiso 1 1 calc R U . . .
C8 C 0.19275(19) 0.7008(2) 0.45124(12) 0.0401(5) Uani 1 1 d . . . . .
C13 C 0.0286(3) 0.7363(4) 0.58570(17) 0.0746(10) Uani 1 1 d . . . . .
H13 H -0.001156 0.674545 0.597614 0.090 Uiso 1 1 calc R U . . .
C14 C 0.0187(3) 0.8384(4) 0.61086(18) 0.0811(12) Uani 1 1 d . . . . .
H14 H -0.018387 0.845645 0.639342 0.097 Uiso 1 1 calc R U . . .
C15 C 0.0626(3) 0.9306(4) 0.59463(17) 0.0732(10) Uani 1 1 d . . . . .
H15 H 0.056719 0.999010 0.613490 0.088 Uiso 1 1 calc R U . . .
C16 C 0.1166(2) 0.9237(3) 0.55001(15) 0.0543(7) Uani 1 1 d . . . . .
C17 C 0.1599(2) 1.0180(3) 0.52986(17) 0.0620(8) Uani 1 1 d . . . . .
H17 H 0.154033 1.087460 0.547631 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2089(2) 1.0097(2) 0.48593(15) 0.0526(7) Uani 1 1 d . . . . .
H18 H 0.234689 1.073573 0.473006 0.063 Uiso 1 1 calc R U . . .
H3 H 0.337(2) 0.639(3) 0.1584(16) 0.048(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PD1 N1 2.1013(18) . ?
PD1 S1 2.2340(6) . ?
PD1 P1 2.2533(6) . ?
PD1 CL1 2.3541(6) . ?
S1 C2 1.754(2) . ?
P1 C27 1.819(2) . ?
P1 C33 1.820(2) . ?
P1 C21 1.829(2) . ?
N1 C1 1.293(3) . ?
N1 N2 1.393(3) . ?
N2 C2 1.302(3) . ?
N3 C2 1.350(3) . ?
N3 C19 1.442(3) . ?
N3 H3 0.77(3) . ?
C21 C26 1.387(4) . ?
C21 C22 1.393(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.382(3) . ?
C27 C28 1.389(3) . ?
C32 C31 1.398(4) . ?
C32 H32 0.9300 . ?
C31 C30 1.366(5) . ?
C31 H31 0.9300 . ?
C30 C29 1.374(5) . ?
C30 H30 0.9300 . ?
C29 C28 1.392(4) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C33 C34 1.377(4) . ?
C33 C38 1.381(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C19 C20 1.496(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 C3 1.458(3) . ?
C1 H1 0.9300 . ?
C3 C4 1.399(3) . ?
C3 C8 1.429(3) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 C18 1.442(4) . ?
C7 C8 1.422(3) . ?
C7 C12 1.434(3) . ?
C12 C11 1.408(4) . ?
C12 C16 1.424(4) . ?
C11 C13 1.409(4) . ?
C11 C10 1.423(5) . ?
C10 C9 1.352(4) . ?
C10 H10 0.9300 . ?
C9 C8 1.435(4) . ?
C9 H9 0.9300 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(5) . ?
C17 C18 1.342(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 PD1 S1 83.40(5) . . ?
N1 PD1 P1 174.68(5) . . ?
S1 PD1 P1 91.47(2) . . ?
N1 PD1 CL1 95.86(5) . . ?
S1 PD1 CL1 176.32(3) . . ?
P1 PD1 CL1 89.35(2) . . ?
C2 S1 PD1 97.17(8) . . ?
C27 P1 C33 107.94(11) . . ?
C27 P1 C21 104.15(11) . . ?
C33 P1 C21 103.25(11) . . ?
C27 P1 PD1 111.61(8) . . ?
C33 P1 PD1 113.04(8) . . ?
C21 P1 PD1 116.04(7) . . ?
C1 N1 N2 118.05(19) . . ?
C1 N1 PD1 121.97(16) . . ?
N2 N1 PD1 119.84(14) . . ?
C2 N2 N1 112.66(19) . . ?
C2 N3 C19 122.8(2) . . ?
C2 N3 H3 118(2) . . ?
C19 N3 H3 116(2) . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 P1 120.78(18) . . ?
C22 C21 P1 120.18(19) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C27 C28 119.2(2) . . ?
C32 C27 P1 119.72(18) . . ?
C28 C27 P1 121.04(19) . . ?
C27 C32 C31 120.0(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C34 C33 C38 118.9(2) . . ?
C34 C33 P1 121.7(2) . . ?
C38 C33 P1 119.30(19) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N2 C2 N3 118.5(2) . . ?
N2 C2 S1 126.54(19) . . ?
N3 C2 S1 114.92(18) . . ?
N3 C19 C20 111.3(3) . . ?
N3 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N3 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C1 C3 131.9(2) . . ?
N1 C1 H1 114.0 . . ?
C3 C1 H1 114.0 . . ?
C4 C3 C8 118.7(2) . . ?
C4 C3 C1 123.8(2) . . ?
C8 C3 C1 117.5(2) . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 C18 122.1(2) . . ?
C7 C6 C18 119.1(2) . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 C12 119.2(2) . . ?
C8 C7 C12 120.3(2) . . ?
C11 C12 C16 119.8(3) . . ?
C11 C12 C7 120.3(3) . . ?
C16 C12 C7 119.9(3) . . ?
C12 C11 C13 119.1(3) . . ?
C12 C11 C10 118.0(3) . . ?
C13 C11 C10 122.9(3) . . ?
C9 C10 C11 122.2(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C3 119.1(2) . . ?
C7 C8 C9 117.5(2) . . ?
C3 C8 C9 123.4(2) . . ?
C14 C13 C11 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 123.0(3) . . ?
C15 C16 C12 118.2(3) . . ?
C17 C16 C12 118.8(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C6 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C6 C18 H18 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 179.2(2) . . . . ?
PD1 N1 N2 C2 -5.1(3) . . . . ?
C27 P1 C21 C26 -36.7(2) . . . . ?
C33 P1 C21 C26 -149.4(2) . . . . ?
PD1 P1 C21 C26 86.3(2) . . . . ?
C27 P1 C21 C22 146.9(2) . . . . ?
C33 P1 C21 C22 34.3(2) . . . . ?
PD1 P1 C21 C22 -90.0(2) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
P1 C21 C22 C23 176.4(2) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
P1 C21 C26 C25 -177.2(2) . . . . ?
C24 C25 C26 C21 1.2(5) . . . . ?
C33 P1 C27 C32 -109.6(2) . . . . ?
C21 P1 C27 C32 141.1(2) . . . . ?
PD1 P1 C27 C32 15.2(2) . . . . ?
C33 P1 C27 C28 70.8(2) . . . . ?
C21 P1 C27 C28 -38.4(2) . . . . ?
PD1 P1 C27 C28 -164.37(17) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
P1 C27 C32 C31 -180.0(2) . . . . ?
C27 C32 C31 C30 -0.9(5) . . . . ?
C32 C31 C30 C29 1.2(6) . . . . ?
C31 C30 C29 C28 -0.2(5) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
P1 C27 C28 C29 -179.0(2) . . . . ?
C30 C29 C28 C27 -1.1(4) . . . . ?
C27 P1 C33 C34 -31.3(3) . . . . ?
C21 P1 C33 C34 78.6(3) . . . . ?
PD1 P1 C33 C34 -155.2(2) . . . . ?
C27 P1 C33 C38 152.0(2) . . . . ?
C21 P1 C33 C38 -98.1(2) . . . . ?
PD1 P1 C33 C38 28.0(2) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
P1 C33 C34 C35 -176.1(3) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C34 C33 C38 C37 -0.6(4) . . . . ?
P1 C33 C38 C37 176.3(2) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
N1 N2 C2 N3 -178.0(2) . . . . ?
N1 N2 C2 S1 0.2(3) . . . . ?
C19 N3 C2 N2 -8.9(4) . . . . ?
C19 N3 C2 S1 172.7(2) . . . . ?
PD1 S1 C2 N2 4.0(3) . . . . ?
PD1 S1 C2 N3 -177.8(2) . . . . ?
C2 N3 C19 C20 172.0(3) . . . . ?
N2 N1 C1 C3 0.8(4) . . . . ?
PD1 N1 C1 C3 -174.8(2) . . . . ?
N1 C1 C3 C4 -21.7(4) . . . . ?
N1 C1 C3 C8 159.6(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C1 C3 C4 C5 -179.2(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C4 C5 C6 C18 -179.6(3) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C18 C6 C7 C8 180.0(2) . . . . ?
C5 C6 C7 C12 179.9(2) . . . . ?
C18 C6 C7 C12 0.4(4) . . . . ?
C6 C7 C12 C11 178.9(3) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C6 C7 C12 C16 -1.5(4) . . . . ?
C8 C7 C12 C16 179.0(2) . . . . ?
C16 C12 C11 C13 1.7(5) . . . . ?
C7 C12 C11 C13 -178.6(3) . . . . ?
C16 C12 C11 C10 -178.0(3) . . . . ?
C7 C12 C11 C10 1.7(4) . . . . ?
C12 C11 C10 C9 -2.1(6) . . . . ?
C13 C11 C10 C9 178.1(4) . . . . ?
C11 C10 C9 C8 1.6(6) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C12 C7 C8 C3 179.2(2) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C4 C3 C8 C7 0.9(4) . . . . ?
C1 C3 C8 C7 179.7(2) . . . . ?
C4 C3 C8 C9 179.9(3) . . . . ?
C1 C3 C8 C9 -1.3(4) . . . . ?
C10 C9 C8 C7 -0.5(5) . . . . ?
C10 C9 C8 C3 -179.6(3) . . . . ?
C12 C11 C13 C14 -1.3(5) . . . . ?
C10 C11 C13 C14 178.5(4) . . . . ?
C11 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C14 C15 C16 C17 177.4(3) . . . . ?
C14 C15 C16 C12 -1.6(5) . . . . ?
C11 C12 C16 C15 -0.4(4) . . . . ?
C7 C12 C16 C15 180.0(3) . . . . ?
C11 C12 C16 C17 -179.4(3) . . . . ?
C7 C12 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C12 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C6 -1.7(5) . . . . ?
C5 C6 C18 C17 -178.2(3) . . . . ?
C7 C6 C18 C17 1.2(4) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.067



