# 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_sapphycene
_database_code_depnum_ccdc_archive 'CCDC 2125056'
loop_
_audit_author_name
_audit_author_address
'Sameeta Sahoo'
;Research Scholar
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N4 S'
_chemical_formula_sum            'C38 H28 N4 S'
_chemical_formula_weight         572.2

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   12.4940(3)
_cell_length_b                   22.0708(8)
_cell_length_c                   20.4806(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.562(2)
_cell_angle_gamma                90
_cell_volume                     5645.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    109(2)
_cell_measurement_reflns_used    6994
_cell_measurement_theta_min      2.6300
_cell_measurement_theta_max      25.9990

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             3150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      109(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_refln_scan_width         0.5
_diffrn_reflns_number            24633
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5472
_reflns_number_gt                3144
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0967P)²+0.8008P] 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         5472
_refine_ls_number_parameters     398
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.8008(2) 0.55756(16) 0.59239(18) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.8706(2) 0.54219(17) 0.53894(18) 0.0312(9) Uani 1 1 d . . . . .
H2 H 0.8879 0.5034 0.5249 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9051(2) 0.59427(16) 0.51407(18) 0.0321(9) Uani 1 1 d . . . . .
H3 H 0.9504 0.5988 0.4792 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8581(2) 0.64246(17) 0.55196(18) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.8741(2) 0.70457(17) 0.53731(19) 0.0322(9) Uani 1 1 d . . . . .
C6 C 0.9354(2) 0.72539(18) 0.4853(2) 0.0398(10) Uani 1 1 d . . . . .
H6 H 0.9709 0.7012 0.4556 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9337(2) 0.78682(18) 0.4858(2) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.9673 0.8121 0.4563 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8723(2) 0.80547(17) 0.5387(2) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.8557(2) 0.86736(18) 0.5529(2) 0.0403(10) Uani 1 1 d . . . . .
H9 H 0.8906 0.8931 0.5246 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8001(2) 0.89770(18) 0.5989(2) 0.0386(10) Uani 1 1 d . . . . .
H10 H 0.8083 0.9395 0.5956 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7335(2) 0.88148(16) 0.6499(2) 0.0340(10) Uani 1 1 d . . . . .
C12 C 0.6860(2) 0.92688(18) 0.6900(2) 0.0377(10) Uani 1 1 d . . . . .
H12 H 0.6963 0.9685 0.6872 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6238(2) 0.89771(17) 0.7322(2) 0.0357(10) Uani 1 1 d . . . . .
H13 H 0.5831 0.9153 0.7645 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6320(2) 0.83449(17) 0.71826(19) 0.0331(9) Uani 1 1 d . . . . .
C15 C 0.5718(2) 0.79080(17) 0.75015(19) 0.0340(9) Uani 1 1 d . . . . .
C16 C 0.4932(2) 0.80057(17) 0.79728(19) 0.0376(10) Uani 1 1 d . . . . .
H16 H 0.4758 0.8378 0.8154 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4475(2) 0.74708(16) 0.81159(19) 0.0355(9) Uani 1 1 d . . . . .
H17 H 0.3923 0.7414 0.8405 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4980(2) 0.70062(17) 0.77487(19) 0.0317(9) Uani 1 1 d . . . . .
C19 C 0.4790(2) 0.63888(17) 0.77739(18) 0.0314(9) Uani 1 1 d . . . . .
C20 C 0.5388(2) 0.59418(17) 0.74553(19) 0.0309(9) Uani 1 1 d . . . . .
C21 C 0.5333(2) 0.53126(17) 0.75313(18) 0.0322(9) Uani 1 1 d . . . . .
H21 H 0.4878 0.5124 0.7820 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6016(2) 0.49989(17) 0.71374(18) 0.0320(9) Uani 1 1 d . . . . .
H22 H 0.6068 0.4579 0.7142 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6622(2) 0.53611(16) 0.67329(19) 0.0306(9) Uani 1 1 d . . . . .
C24 C 0.7390(2) 0.51757(16) 0.62768(18) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.3822(2) 0.61931(16) 0.81465(18) 0.0283(9) Uani 1 1 d . . . . .
C26 C 0.2803(2) 0.63487(17) 0.78967(19) 0.0362(9) Uani 1 1 d . . . . .
H26 H 0.2735 0.6562 0.7506 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1898(2) 0.61858(16) 0.8229(2) 0.0367(10) Uani 1 1 d . . . . .
H27 H 0.1230 0.6299 0.8058 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1955(2) 0.58621(17) 0.8803(2) 0.0349(9) Uani 1 1 d . . . . .
C29 C 0.2969(2) 0.57073(18) 0.9045(2) 0.0405(10) Uani 1 1 d . . . . .
H29 H 0.3033 0.5490 0.9433 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3883(2) 0.58689(18) 0.87210(19) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.4550 0.5757 0.8894 0.043 Uiso 1 1 calc R U . . .
C31 C 0.0952(2) 0.57023(18) 0.9163(2) 0.0456(11) Uani 1 1 d . . . . .
H31A H 0.0906 0.5952 0.9545 0.068 Uiso 1 1 calc R U . . .
H31B H 0.0979 0.5284 0.9290 0.068 Uiso 1 1 calc R U . . .
H31C H 0.0336 0.5770 0.8882 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7511(2) 0.45103(16) 0.61566(17) 0.0284(8) Uani 1 1 d . . . . .
C33 C 0.6657(2) 0.41533(17) 0.59336(18) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.5989 0.4330 0.5861 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6786(2) 0.35428(17) 0.58191(18) 0.0335(9) Uani 1 1 d . . . . .
H34 H 0.6208 0.3318 0.5656 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7759(2) 0.32576(17) 0.59419(18) 0.0328(9) Uani 1 1 d . . . . .
C36 C 0.8610(2) 0.36154(17) 0.61696(19) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.9271 0.3434 0.6256 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8502(2) 0.42293(16) 0.62698(17) 0.0299(9) Uani 1 1 d . . . . .
H37 H 0.9089 0.4457 0.6413 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7912(3) 0.25885(17) 0.5844(2) 0.0457(11) Uani 1 1 d . . . . .
H38A H 0.7242 0.2408 0.5711 0.069 Uiso 1 1 calc R U . . .
H38B H 0.8162 0.2408 0.6247 0.069 Uiso 1 1 calc R U . . .
H38C H 0.8429 0.2522 0.5514 0.069 Uiso 1 1 calc R U . . .
N1 N 0.5728(2) 0.73020(15) 0.73739(17) 0.0357(8) Uani 1 1 d . U . . .
N2 N 0.70050(18) 0.82484(13) 0.66804(15) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.8356(2) 0.75437(14) 0.56893(17) 0.0309(8) Uani 1 1 d . U . . .
N4 N 0.79614(19) 0.61992(13) 0.59851(15) 0.0311(8) Uani 1 1 d . . . . .
S1 S 0.63219(6) 0.61197(4) 0.68690(5) 0.0304(3) Uani 1 1 d . . . . .
H1' H 0.615(3) 0.7138(17) 0.7170(19) 0.042(9) Uiso 1 1 d . U . . .
H3' H 0.798(3) 0.7579(18) 0.604(2) 0.053(9) Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.383(4) . ?
C1 C24 1.389(5) . ?
C1 C2 1.458(4) . ?
C2 C3 1.333(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.450(5) . ?
C3 H3 0.9300 . ?
C4 N4 1.340(4) . ?
C4 C5 1.418(5) . ?
C5 N3 1.370(4) . ?
C5 C6 1.407(5) . ?
C6 C7 1.356(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.372(4) . ?
C8 C9 1.413(5) . ?
C9 C10 1.362(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.370(4) . ?
C11 C12 1.433(5) . ?
C12 C13 1.343(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.429(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.372(4) . ?
C14 C15 1.396(5) . ?
C15 N1 1.363(5) . ?
C15 C16 1.412(5) . ?
C16 C17 1.347(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 N1 1.388(4) . ?
C19 C20 1.409(5) . ?
C19 C25 1.510(4) . ?
C20 C21 1.399(5) . ?
C20 S1 1.742(3) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.417(5) . ?
C23 S1 1.740(4) . ?
C24 C32 1.497(5) . ?
C25 C30 1.377(5) . ?
C25 C26 1.402(4) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(5) . ?
C28 C31 1.512(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.393(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(4) . ?
C35 C38 1.503(5) . ?
C36 C37 1.377(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 H1' 0.77(4) . ?
N3 H3' 0.88(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
N4 C1 C24 124.0(3) . . ?
N4 C1 C2 109.1(3) . . ?
C24 C1 C2 126.5(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N4 C4 C5 126.6(3) . . ?
N4 C4 C3 111.0(3) . . ?
C5 C4 C3 122.3(3) . . ?
N3 C5 C6 107.6(3) . . ?
N3 C5 C4 128.5(3) . . ?
C6 C5 C4 124.0(4) . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
N3 C8 C7 107.7(3) . . ?
N3 C8 C9 130.5(4) . . ?
C7 C8 C9 121.9(4) . . ?
C10 C9 C8 134.3(4) . . ?
C10 C9 H9 112.8 . . ?
C8 C9 H9 112.8 . . ?
C9 C10 C11 135.7(4) . . ?
C9 C10 H10 112.2 . . ?
C11 C10 H10 112.2 . . ?
N2 C11 C10 128.6(4) . . ?
N2 C11 C12 110.5(3) . . ?
C10 C11 C12 120.8(4) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N2 C14 C15 126.7(3) . . ?
N2 C14 C13 110.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
N1 C15 C14 125.5(3) . . ?
N1 C15 C16 106.9(3) . . ?
C14 C15 C16 127.4(3) . . ?
C17 C16 C15 108.8(3) . . ?
C17 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
C16 C17 C18 108.6(3) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C19 C18 N1 127.0(3) . . ?
C19 C18 C17 127.4(3) . . ?
N1 C18 C17 105.5(3) . . ?
C18 C19 C20 125.3(3) . . ?
C18 C19 C25 116.2(3) . . ?
C20 C19 C25 118.4(3) . . ?
C21 C20 C19 128.0(3) . . ?
C21 C20 S1 109.7(3) . . ?
C19 C20 S1 122.4(3) . . ?
C22 C21 C20 113.6(3) . . ?
C22 C21 H21 123.2 . . ?
C20 C21 H21 123.2 . . ?
C21 C22 C23 114.6(3) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C22 C23 C24 128.0(3) . . ?
C22 C23 S1 109.5(3) . . ?
C24 C23 S1 122.4(3) . . ?
C1 C24 C23 123.7(3) . . ?
C1 C24 C32 118.5(3) . . ?
C23 C24 C32 117.7(3) . . ?
C30 C25 C26 117.9(3) . . ?
C30 C25 C19 123.6(3) . . ?
C26 C25 C19 118.5(3) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 117.2(3) . . ?
C27 C28 C31 120.9(3) . . ?
C29 C28 C31 121.8(4) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C25 C30 C29 121.1(3) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C24 121.9(3) . . ?
C37 C32 C24 120.1(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 117.4(3) . . ?
C34 C35 C38 122.4(3) . . ?
C36 C35 C38 120.2(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 N1 C18 110.2(3) . . ?
C15 N1 H1' 125(3) . . ?
C18 N1 H1' 124(3) . . ?
C11 N2 C14 105.0(3) . . ?
C5 N3 C8 108.7(3) . . ?
C5 N3 H3' 132(3) . . ?
C8 N3 H3' 120(3) . . ?
C4 N4 C1 106.2(3) . . ?
C23 S1 C20 92.58(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 C3 -0.5(4) . . . . ?
C24 C1 C2 C3 173.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 N4 -0.4(4) . . . . ?
C2 C3 C4 C5 -177.4(3) . . . . ?
N4 C4 C5 N3 4.0(6) . . . . ?
C3 C4 C5 N3 -179.5(3) . . . . ?
N4 C4 C5 C6 -176.1(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
N3 C5 C6 C7 0.1(4) . . . . ?
C4 C5 C6 C7 -179.8(3) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 N3 -1.1(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
N3 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
C9 C10 C11 N2 -2.3(7) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
N2 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 N2 0.9(4) . . . . ?
C12 C13 C14 C15 -175.6(3) . . . . ?
N2 C14 C15 N1 1.4(6) . . . . ?
C13 C14 C15 N1 177.3(3) . . . . ?
N2 C14 C15 C16 -173.1(3) . . . . ?
C13 C14 C15 C16 2.8(6) . . . . ?
N1 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 174.6(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C19 176.6(3) . . . . ?
C16 C17 C18 N1 -1.7(4) . . . . ?
N1 C18 C19 C20 5.2(6) . . . . ?
C17 C18 C19 C20 -172.7(3) . . . . ?
N1 C18 C19 C25 -171.3(3) . . . . ?
C17 C18 C19 C25 10.7(5) . . . . ?
C18 C19 C20 C21 170.4(3) . . . . ?
C25 C19 C20 C21 -13.1(5) . . . . ?
C18 C19 C20 S1 -11.2(5) . . . . ?
C25 C19 C20 S1 165.3(3) . . . . ?
C19 C20 C21 C22 178.9(3) . . . . ?
S1 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 180.0(3) . . . . ?
C21 C22 C23 S1 0.8(4) . . . . ?
N4 C1 C24 C23 1.2(5) . . . . ?
C2 C1 C24 C23 -171.4(3) . . . . ?
N4 C1 C24 C32 179.3(3) . . . . ?
C2 C1 C24 C32 6.6(5) . . . . ?
C22 C23 C24 C1 -175.6(3) . . . . ?
S1 C23 C24 C1 3.5(5) . . . . ?
C22 C23 C24 C32 6.4(5) . . . . ?
S1 C23 C24 C32 -174.6(2) . . . . ?
C18 C19 C25 C30 -113.1(4) . . . . ?
C20 C19 C25 C30 70.1(5) . . . . ?
C18 C19 C25 C26 66.9(5) . . . . ?
C20 C19 C25 C26 -110.0(4) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
C19 C25 C26 C27 -179.0(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C26 C27 C28 C31 178.6(3) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C31 C28 C29 C30 -178.3(4) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C19 C25 C30 C29 179.3(3) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C1 C24 C32 C33 -119.6(4) . . . . ?
C23 C24 C32 C33 58.6(5) . . . . ?
C1 C24 C32 C37 60.6(5) . . . . ?
C23 C24 C32 C37 -121.3(3) . . . . ?
C37 C32 C33 C34 -0.8(5) . . . . ?
C24 C32 C33 C34 179.3(3) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C33 C34 C35 C38 177.8(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C38 C35 C36 C37 -179.5(3) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C33 C32 C37 C36 -0.9(5) . . . . ?
C24 C32 C37 C36 178.9(3) . . . . ?
C14 C15 N1 C18 -175.8(3) . . . . ?
C16 C15 N1 C18 -0.3(4) . . . . ?
C19 C18 N1 C15 -177.1(3) . . . . ?
C17 C18 N1 C15 1.2(4) . . . . ?
C10 C11 N2 C14 -176.8(3) . . . . ?
C12 C11 N2 C14 0.8(4) . . . . ?
C15 C14 N2 C11 175.3(3) . . . . ?
C13 C14 N2 C11 -1.0(4) . . . . ?
C6 C5 N3 C8 -0.8(4) . . . . ?
C4 C5 N3 C8 179.1(3) . . . . ?
C7 C8 N3 C5 1.2(4) . . . . ?
C9 C8 N3 C5 -179.5(3) . . . . ?
C5 C4 N4 C1 176.9(3) . . . . ?
C3 C4 N4 C1 0.0(4) . . . . ?
C24 C1 N4 C4 -173.4(3) . . . . ?
C2 C1 N4 C4 0.3(3) . . . . ?
C22 C23 S1 C20 -0.5(3) . . . . ?
C24 C23 S1 C20 -179.7(3) . . . . ?
C21 C20 S1 C23 0.1(3) . . . . ?
C19 C20 S1 C23 -178.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3' N2 0.88(4) 2.33(4) 3.095(4) 145(3) .
N1 H1' S1 0.77(4) 2.34(4) 2.910(3) 132(3) .
N3 H3' N2 0.88(4) 2.33(4) 3.095(4) 145(3) .
N1 H1' S1 0.77(4) 2.34(4) 2.910(3) 132(3) .

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_Pd-sapphycene
_database_code_depnum_ccdc_archive 'CCDC 2125057'
loop_
_audit_author_name
_audit_author_address
'Sameeta Sahoo'
;Research Scholar
India
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Cl2 N4 Pd S, C H2 Cl2'
_chemical_formula_sum            'C39 H30 Cl4 N4 Pd S'
_chemical_formula_weight         834.93

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.9019(2)
_cell_length_b                   22.3765(6)
_cell_length_c                   9.7921(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.071(3)
_cell_angle_gamma                90
_cell_volume                     1693.13(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8088
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      27.1070

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10880
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3009
_reflns_number_gt                2524
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0528P)²+0.9258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3009
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Pd01 Pd 0.85507(4) 0.2500 0.27847(5) 0.01802(17) Uani 1 2 d S T P . .
Cl1 Cl 0.65866(9) 0.17728(4) 0.18695(12) 0.0231(3) Uani 1 1 d . . . . .
S1 S 0.60707(15) 0.2500 0.59529(17) 0.0233(4) Uani 1 2 d S T P . .
Cl2 Cl 0.96418(14) 0.31520(5) 0.86262(14) 0.0430(3) Uani 1 1 d . . . . .
N2 N 1.0315(3) 0.31559(13) 0.3397(4) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.7549(3) 0.35624(13) 0.5065(4) 0.0208(8) Uani 1 1 d . . . . .
H1 H 0.7146 0.3247 0.4609 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4379(4) 0.40922(16) 0.7203(4) 0.0190(9) Uani 1 1 d . . . . .
C16 C 1.1654(4) 0.32258(17) 0.2712(5) 0.0208(9) Uani 1 1 d . . . . .
C12 C 0.9073(4) 0.38366(16) 0.4985(5) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.5256(4) 0.36663(16) 0.6416(5) 0.0206(9) Uani 1 1 d . . . . .
C19 C 0.3154(4) 0.28086(15) 0.6485(4) 0.0217(9) Uani 1 1 d . . . . .
H19 H 0.2219 0.3035 0.6628 0.026 Uiso 1 1 calc R U . . .
C13 C 1.0227(4) 0.36744(17) 0.4127(4) 0.0208(9) Uani 1 1 d . . . . .
C15 C 1.2409(4) 0.38091(17) 0.3021(5) 0.0234(10) Uani 1 1 d . . . . .
H15 H 1.3314 0.3972 0.2671 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6747(4) 0.38662(16) 0.5987(5) 0.0199(9) Uani 1 1 d . . . . .
C7 C 0.3039(4) 0.43305(17) 0.9155(5) 0.0258(10) Uani 1 1 d . . . . .
H7 H 0.2658 0.4203 0.9943 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3442(4) 0.50948(16) 0.7551(4) 0.0200(9) Uani 1 1 d . . . . .
H3 H 0.3344 0.5492 0.7265 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3809(4) 0.39198(17) 0.8396(5) 0.0247(10) Uani 1 1 d . . . . .
H6 H 0.3941 0.3525 0.8693 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1558(4) 0.40718(18) 0.3907(5) 0.0253(10) Uani 1 1 d . . . . .
H14 H 1.1794 0.4447 0.4309 0.030 Uiso 1 1 calc R U . . .
C17 C 1.2355(4) 0.28053(16) 0.1930(5) 0.0246(10) Uani 1 1 d . . . . .
H17 H 1.2931 0.2973 0.1287 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9259(4) 0.43220(16) 0.5915(5) 0.0230(10) Uani 1 1 d . . . . .
H11 H 1.0187 0.4587 0.6089 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7848(4) 0.43411(16) 0.6520(5) 0.0211(9) Uani 1 1 d . . . . .
H10 H 0.7652 0.4621 0.7173 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4681(4) 0.30614(16) 0.6252(5) 0.0222(9) Uani 1 1 d . . . . .
C2 C 0.2838(4) 0.49232(17) 0.8752(5) 0.0248(10) Uani 1 1 d . . . . .
C4 C 0.4159(4) 0.46951(16) 0.6811(5) 0.0218(9) Uani 1 1 d . . . . .
H4 H 0.4520 0.4823 0.6015 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2039(5) 0.53682(18) 0.9572(5) 0.0308(11) Uani 1 1 d . . . . .
H1A H 0.1511 0.5162 1.0235 0.046 Uiso 1 1 calc R U . . .
H1B H 0.1176 0.5595 0.8949 0.046 Uiso 1 1 calc R U . . .
H1C H 0.2918 0.5633 1.0059 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8800(7) 0.2500 0.9251(7) 0.0326(16) Uani 1 2 d S T P . .
H20A H 0.9085 0.2500 1.0264 0.039 Uiso 1 2 calc R U P . .
H20B H 0.7549 0.2500 0.8956 0.039 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N2 2.027(3) 4_565 ?
Pd01 N2 2.027(3) . ?
Pd01 Cl1 2.2974(9) . ?
Pd01 Cl1 2.2974(9) 4_565 ?
S1 C18 1.733(3) 4_565 ?
S1 C18 1.733(3) . ?
Cl2 C20 1.765(3) . ?
N2 C13 1.372(5) . ?
N2 C16 1.375(4) . ?
N1 C12 1.369(4) . ?
N1 C9 1.385(5) . ?
N1 H1 0.8600 . ?
C5 C6 1.392(6) . ?
C5 C4 1.403(5) . ?
C5 C8 1.485(5) . ?
C16 C17 1.398(5) . ?
C16 C15 1.441(5) . ?
C12 C11 1.405(5) . ?
C12 C13 1.411(5) . ?
C8 C9 1.405(5) . ?
C8 C18 1.426(5) . ?
C19 C19 1.381(7) 4_565 ?
C19 C18 1.394(4) . ?
C19 H19 0.9300 . ?
C13 C14 1.428(5) . ?
C15 C14 1.340(6) . ?
C15 H15 0.9300 . ?
C9 C10 1.403(5) . ?
C7 C2 1.384(5) . ?
C7 C6 1.399(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.348(5) . ?
C3 C2 1.411(6) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C17 C17 1.366(7) 4_565 ?
C17 H17 0.9300 . ?
C11 C10 1.369(5) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C2 C1 1.499(5) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 Cl2 1.765(3) 4_565 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
N2 Pd01 N2 92.80(16) 4_565 . ?
N2 Pd01 Cl1 88.24(8) 4_565 . ?
N2 Pd01 Cl1 174.33(10) . . ?
N2 Pd01 Cl1 174.33(10) 4_565 4_565 ?
N2 Pd01 Cl1 88.24(8) . 4_565 ?
Cl1 Pd01 Cl1 90.19(5) . 4_565 ?
C18 S1 C18 92.9(2) 4_565 . ?
C13 N2 C16 106.6(3) . . ?
C13 N2 Pd01 131.3(2) . . ?
C16 N2 Pd01 119.3(3) . . ?
C12 N1 C9 110.2(3) . . ?
C12 N1 H1 124.9 . . ?
C9 N1 H1 124.9 . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C8 121.3(4) . . ?
N2 C16 C17 128.6(3) . . ?
N2 C16 C15 109.1(3) . . ?
C17 C16 C15 122.0(3) . . ?
N1 C12 C11 106.5(3) . . ?
N1 C12 C13 127.2(4) . . ?
C11 C12 C13 126.3(3) . . ?
C9 C8 C18 122.4(3) . . ?
C9 C8 C5 117.6(3) . . ?
C18 C8 C5 119.7(3) . . ?
C19 C19 C18 113.9(2) 4_565 . ?
C19 C19 H19 123.0 4_565 . ?
C18 C19 H19 123.0 . . ?
N2 C13 C12 129.6(3) . . ?
N2 C13 C14 109.2(3) . . ?
C12 C13 C14 121.2(4) . . ?
C14 C15 C16 107.0(3) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 H15 126.5 . . ?
N1 C9 C10 106.4(3) . . ?
N1 C9 C8 124.4(3) . . ?
C10 C9 C8 128.6(4) . . ?
C2 C7 C6 121.0(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C15 C14 C13 108.0(4) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
C17 C17 C16 132.3(2) 4_565 . ?
C17 C17 H17 113.9 4_565 . ?
C16 C17 H17 113.9 . . ?
C10 C11 C12 108.7(3) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
C19 C18 C8 129.3(3) . . ?
C19 C18 S1 109.5(3) . . ?
C8 C18 S1 120.6(2) . . ?
C7 C2 C3 117.4(4) . . ?
C7 C2 C1 121.3(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C4 C5 122.2(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Cl2 C20 Cl2 111.5(3) 4_565 . ?
Cl2 C20 H20A 109.3 4_565 . ?
Cl2 C20 H20A 109.3 . . ?
Cl2 C20 H20B 109.3 4_565 . ?
Cl2 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?

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
C13 N2 C16 C17 174.0(4) . . . . ?
Pd01 N2 C16 C17 -22.8(5) . . . . ?
C13 N2 C16 C15 -0.5(4) . . . . ?
Pd01 N2 C16 C15 162.8(3) . . . . ?
C9 N1 C12 C11 1.4(4) . . . . ?
C9 N1 C12 C13 -177.6(4) . . . . ?
C6 C5 C8 C9 -135.2(4) . . . . ?
C4 C5 C8 C9 41.8(5) . . . . ?
C6 C5 C8 C18 38.3(6) . . . . ?
C4 C5 C8 C18 -144.7(4) . . . . ?
C16 N2 C13 C12 179.2(4) . . . . ?
Pd01 N2 C13 C12 18.7(6) . . . . ?
C16 N2 C13 C14 -0.9(4) . . . . ?
Pd01 N2 C13 C14 -161.4(3) . . . . ?
N1 C12 C13 N2 -14.5(7) . . . . ?
C11 C12 C13 N2 166.6(4) . . . . ?
N1 C12 C13 C14 165.6(4) . . . . ?
C11 C12 C13 C14 -13.3(6) . . . . ?
N2 C16 C15 C14 1.7(5) . . . . ?
C17 C16 C15 C14 -173.2(4) . . . . ?
C12 N1 C9 C10 -1.3(4) . . . . ?
C12 N1 C9 C8 -173.0(4) . . . . ?
C18 C8 C9 N1 17.5(6) . . . . ?
C5 C8 C9 N1 -169.2(4) . . . . ?
C18 C8 C9 C10 -152.4(4) . . . . ?
C5 C8 C9 C10 20.9(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C8 C5 C6 C7 177.7(3) . . . . ?
C2 C7 C6 C5 -0.7(6) . . . . ?
C16 C15 C14 C13 -2.2(5) . . . . ?
N2 C13 C14 C15 2.0(5) . . . . ?
C12 C13 C14 C15 -178.1(4) . . . . ?
N2 C16 C17 C17 -22.7(6) . . . 4_565 ?
C15 C16 C17 C17 151.1(3) . . . 4_565 ?
N1 C12 C11 C10 -1.0(4) . . . . ?
C13 C12 C11 C10 178.1(4) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
N1 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C11 171.9(4) . . . . ?
C19 C19 C18 C8 -168.1(4) 4_565 . . . ?
C19 C19 C18 S1 2.8(3) 4_565 . . . ?
C9 C8 C18 C19 -172.6(4) . . . . ?
C5 C8 C18 C19 14.3(7) . . . . ?
C9 C8 C18 S1 17.4(6) . . . . ?
C5 C8 C18 S1 -155.7(3) . . . . ?
C18 S1 C18 C19 -3.7(4) 4_565 . . . ?
C18 S1 C18 C8 168.1(2) 4_565 . . . ?
C6 C7 C2 C3 -0.2(6) . . . . ?
C6 C7 C2 C1 -179.1(4) . . . . ?
C4 C3 C2 C7 1.2(5) . . . . ?
C4 C3 C2 C1 -179.9(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C6 C5 C4 C3 0.4(5) . . . . ?
C8 C5 C4 C3 -176.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20B S1 0.97 2.93 3.489(7) 117.8 .
C17 H17 Cl1 0.93 2.88 3.487(3) 123.9 4_665
N1 H1 S1 0.86 2.39 2.863(3) 115.0 .
N1 H1 Cl1 0.86 2.63 3.152(4) 120.6 4_565
C20 H20B S1 0.97 2.93 3.489(7) 117.8 .
C17 H17 Cl1 0.93 2.88 3.487(3) 123.9 4_665
N1 H1 S1 0.86 2.39 2.863(3) 115.0 .
N1 H1 Cl1 0.86 2.63 3.152(4) 120.6 4_565
C20 H20B S1 0.97 2.93 3.489(7) 117.8 .
C17 H17 Cl1 0.93 2.88 3.487(3) 123.9 4_665
N1 H1 S1 0.86 2.39 2.863(3) 115.0 .
N1 H1 Cl1 0.86 2.63 3.152(4) 120.6 4_565
N1 H1 Cl1 0.86 2.63 3.152(4) 120.6 4_565
N1 H1 S1 0.86 2.39 2.863(3) 115.0 .
C17 H17 Cl1 0.93 2.88 3.487(3) 123.9 4_665
C20 H20B S1 0.97 2.93 3.489(7) 117.8 .

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.123

