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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zxg-yan
_audit_block_doi                 10.5517/ccdc.csd.cc1zb4r6
_database_code_depnum_ccdc_archive 'CCDC 1827008'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2016-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 N O3 S'
_chemical_formula_sum            'C19 H23 N O3 S'
_chemical_formula_weight         345.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1466(5)
_cell_length_b                   10.0450(6)
_cell_length_c                   11.2749(6)
_cell_angle_alpha                78.594(5)
_cell_angle_beta                 69.193(5)
_cell_angle_gamma                70.534(6)
_cell_volume                     909.28(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2950
_cell_measurement_theta_min      4.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.639
_diffrn_reflns_theta_min         4.212
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00  105.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00   55.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   90.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  116.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  116.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  175.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   70.00  178.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  135.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00  135.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  176.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega  -31.00   53.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega   20.00  104.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1182619000
_diffrn_orient_matrix_UB_12      -0.0202431000
_diffrn_orient_matrix_UB_13      -0.1364575000
_diffrn_orient_matrix_UB_21      0.0393852000
_diffrn_orient_matrix_UB_22      0.1384176000
_diffrn_orient_matrix_UB_23      -0.0026875000
_diffrn_orient_matrix_UB_31      0.1408646000
_diffrn_orient_matrix_UB_32      -0.0843017000
_diffrn_orient_matrix_UB_33      0.0539664000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3220
_reflns_number_total             3541
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+0.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C00J, C00L
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C00N, C00O
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C00J \\sim C00L: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001
C00N \\sim C00O: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001
4.a Secondary CH2 refined with riding coordinates:
 C00O(H00U,H00V)
4.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I)
4.c Idealised Me refined as rotating group:
 C00K(H00A,H00J,H00K), C00L(H00L,H00M,H00N), C00M(H00O,H00P,H00Q), C00N(H00R,
 H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.98059(9) 0.69620(8) 0.45385(7) 0.0514(3) Uani 1 1 d . . . . .
O002 O 0.5763(3) 0.4673(2) 0.6661(2) 0.0549(6) Uani 1 1 d . . . . .
O003 O 1.0516(3) 0.6876(3) 0.1963(2) 0.0673(7) Uani 1 1 d . . . . .
N004 N 0.6994(3) 0.6224(3) 0.6607(2) 0.0473(6) Uani 1 1 d . . . . .
H004 H 0.7399 0.6052 0.5819 0.057 Uiso 1 1 calc R . . . .
O005 O 0.5034(4) 0.5791(4) 0.8434(3) 0.0936(11) Uani 1 1 d . . . . .
C006 C 0.7590(3) 0.7135(3) 0.6973(3) 0.0428(6) Uani 1 1 d . . . . .
C007 C 0.8750(3) 0.8290(3) 0.3590(3) 0.0441(6) Uani 1 1 d . . . . .
C008 C 0.8882(4) 0.7599(3) 0.6064(3) 0.0454(6) Uani 1 1 d . . . . .
C009 C 0.5840(4) 0.5575(4) 0.7358(3) 0.0530(7) Uani 1 1 d . . . . .
C00A C 0.9291(4) 0.8082(4) 0.2299(3) 0.0518(7) Uani 1 1 d . . . . .
C00B C 0.6981(4) 0.7597(4) 0.8181(3) 0.0535(7) Uani 1 1 d . . . . .
H00B H 0.6128 0.7302 0.8795 0.064 Uiso 1 1 calc R . . . .
C00C C 0.7487(4) 0.9468(3) 0.4043(3) 0.0537(7) Uani 1 1 d . . . . .
H00C H 0.7121 0.9602 0.4905 0.064 Uiso 1 1 calc R . . . .
C00D C 0.9522(4) 0.8490(4) 0.6402(4) 0.0579(8) Uani 1 1 d . . . . .
H00D H 1.0379 0.8791 0.5801 0.069 Uiso 1 1 calc R . . . .
C00E C 0.8571(5) 0.9078(5) 0.1476(4) 0.0675(10) Uani 1 1 d . . . . .
H00E H 0.8938 0.8956 0.0612 0.081 Uiso 1 1 calc R . . . .
C00F C 0.7642(5) 0.8501(4) 0.8479(4) 0.0654(9) Uani 1 1 d . . . . .
H00F H 0.7212 0.8816 0.9289 0.079 Uiso 1 1 calc R . . . .
C00G C 0.7305(6) 1.0257(5) 0.1945(4) 0.0752(11) Uani 1 1 d . . . . .
H00G H 0.6818 1.0922 0.1394 0.090 Uiso 1 1 calc R . . . .
C00H C 0.8914(5) 0.8934(4) 0.7601(4) 0.0664(10) Uani 1 1 d . . . . .
H00H H 0.9361 0.9524 0.7816 0.080 Uiso 1 1 calc R . . . .
C00I C 0.6763(5) 1.0449(4) 0.3222(4) 0.0672(10) Uani 1 1 d . . . . .
H00I H 0.5909 1.1240 0.3532 0.081 Uiso 1 1 calc R . . . .
C00J C 0.4904(6) 0.3587(5) 0.7270(5) 0.0823(10) Uani 1 1 d . U . . .
C00K C 1.1144(6) 0.6576(6) 0.0670(4) 0.0926(15) Uani 1 1 d . . . . .
H00A H 1.1626 0.7298 0.0156 0.139 Uiso 1 1 calc GR . . . .
H00J H 1.0274 0.6556 0.0393 0.139 Uiso 1 1 calc GR . . . .
H00K H 1.1957 0.5671 0.0587 0.139 Uiso 1 1 calc GR . . . .
C00L C 0.5816(6) 0.2502(5) 0.8265(5) 0.0866(10) Uani 1 1 d . U . . .
H00L H 0.6974 0.2221 0.7852 0.130 Uiso 1 1 calc GR . . . .
H00M H 0.5429 0.1677 0.8520 0.130 Uiso 1 1 calc GR . . . .
H00N H 0.5575 0.2975 0.9002 0.130 Uiso 1 1 calc GR . . . .
C00M C 0.5172(7) 0.2835(6) 0.6118(5) 0.1001(18) Uani 1 1 d . . . . .
H00O H 0.4925 0.3529 0.5445 0.150 Uiso 1 1 calc GR . . . .
H00P H 0.4469 0.2233 0.6361 0.150 Uiso 1 1 calc GR . . . .
H00Q H 0.6289 0.2272 0.5830 0.150 Uiso 1 1 calc GR . . . .
C00N C 0.2370(7) 0.5289(6) 0.7159(6) 0.0981(12) Uani 1 1 d . U . . .
H00R H 0.2507 0.4931 0.6386 0.147 Uiso 1 1 calc GR . . . .
H00S H 0.2846 0.6058 0.6957 0.147 Uiso 1 1 calc GR . . . .
H00T H 0.1228 0.5621 0.7615 0.147 Uiso 1 1 calc GR . . . .
C00O C 0.3190(6) 0.4141(6) 0.7961(6) 0.0952(12) Uani 1 1 d . U . . .
H00U H 0.3079 0.4508 0.8732 0.114 Uiso 1 1 calc R . . . .
H00V H 0.2673 0.3385 0.8203 0.114 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C007 1.779(3) . ?
S001 C008 1.768(3) . ?
O002 C009 1.345(4) . ?
O002 C00J 1.474(5) . ?
O003 C00A 1.357(4) . ?
O003 C00K 1.417(5) . ?
N004 H004 0.8600 . ?
N004 C006 1.395(4) . ?
N004 C009 1.364(4) . ?
O005 C009 1.193(4) . ?
C006 C008 1.407(4) . ?
C006 C00B 1.386(4) . ?
C007 C00A 1.396(4) . ?
C007 C00C 1.380(4) . ?
C008 C00D 1.390(4) . ?
C00A C00E 1.387(5) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.390(5) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.380(5) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.370(5) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.386(6) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.368(6) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.377(6) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00L 1.649(7) . ?
C00J C00M 1.534(6) . ?
C00J C00O 1.448(7) . ?
C00K H00A 0.9600 . ?
C00K H00J 0.9600 . ?
C00K H00K 0.9600 . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00L H00N 0.9600 . ?
C00M H00O 0.9600 . ?
C00M H00P 0.9600 . ?
C00M H00Q 0.9600 . ?
C00N H00R 0.9600 . ?
C00N H00S 0.9600 . ?
C00N H00T 0.9600 . ?
C00N C00O 1.484(7) . ?
C00O H00U 0.9700 . ?
C00O H00V 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
C008 S001 C007 102.89(14) . . ?
C009 O002 C00J 120.9(3) . . ?
C00A O003 C00K 118.9(3) . . ?
C006 N004 H004 116.4 . . ?
C009 N004 H004 116.4 . . ?
C009 N004 C006 127.3(3) . . ?
N004 C006 C008 117.9(3) . . ?
C00B C006 N004 123.4(3) . . ?
C00B C006 C008 118.6(3) . . ?
C00A C007 S001 115.2(2) . . ?
C00C C007 S001 124.9(2) . . ?
C00C C007 C00A 119.9(3) . . ?
C006 C008 S001 121.1(2) . . ?
C00D C008 S001 119.3(2) . . ?
C00D C008 C006 119.5(3) . . ?
O002 C009 N004 107.7(3) . . ?
O005 C009 O002 126.5(3) . . ?
O005 C009 N004 125.8(3) . . ?
O003 C00A C007 115.0(3) . . ?
O003 C00A C00E 125.5(3) . . ?
C00E C00A C007 119.5(3) . . ?
C006 C00B H00B 119.9 . . ?
C006 C00B C00F 120.2(3) . . ?
C00F C00B H00B 119.9 . . ?
C007 C00C H00C 119.8 . . ?
C007 C00C C00I 120.3(3) . . ?
C00I C00C H00C 119.8 . . ?
C008 C00D H00D 119.4 . . ?
C00H C00D C008 121.3(3) . . ?
C00H C00D H00D 119.4 . . ?
C00A C00E H00E 120.1 . . ?
C00G C00E C00A 119.9(4) . . ?
C00G C00E H00E 120.1 . . ?
C00B C00F H00F 119.4 . . ?
C00H C00F C00B 121.1(3) . . ?
C00H C00F H00F 119.4 . . ?
C00E C00G H00G 119.8 . . ?
C00I C00G C00E 120.4(3) . . ?
C00I C00G H00G 119.8 . . ?
C00D C00H H00H 120.4 . . ?
C00F C00H C00D 119.2(3) . . ?
C00F C00H H00H 120.4 . . ?
C00C C00I H00I 120.0 . . ?
C00G C00I C00C 120.0(4) . . ?
C00G C00I H00I 120.0 . . ?
O002 C00J C00L 108.9(3) . . ?
O002 C00J C00M 101.5(3) . . ?
C00M C00J C00L 110.9(4) . . ?
C00O C00J O002 114.7(4) . . ?
C00O C00J C00L 108.4(4) . . ?
C00O C00J C00M 112.4(5) . . ?
O003 C00K H00A 109.5 . . ?
O003 C00K H00J 109.5 . . ?
O003 C00K H00K 109.5 . . ?
H00A C00K H00J 109.5 . . ?
H00A C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
C00J C00L H00L 109.5 . . ?
C00J C00L H00M 109.5 . . ?
C00J C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C00J C00M H00O 109.5 . . ?
C00J C00M H00P 109.5 . . ?
C00J C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
H00R C00N H00S 109.5 . . ?
H00R C00N H00T 109.5 . . ?
H00S C00N H00T 109.5 . . ?
C00O C00N H00R 109.5 . . ?
C00O C00N H00S 109.5 . . ?
C00O C00N H00T 109.5 . . ?
C00J C00O C00N 110.3(5) . . ?
C00J C00O H00U 109.6 . . ?
C00J C00O H00V 109.6 . . ?
C00N C00O H00U 109.6 . . ?
C00N C00O H00V 109.6 . . ?
H00U C00O H00V 108.1 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-06-22
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180307_s4_yxf
_database_code_depnum_ccdc_archive 'CCDC 1828047'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H22 N2 O Pd S'
_chemical_formula_sum            'C22 H22 N2 O Pd S'
_chemical_formula_weight         468.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1pd1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.4594(3)
_cell_length_b                   11.2077(4)
_cell_length_c                   19.4065(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2057.44(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1250
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10241
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419  -38.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419  -99.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1231  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   38.0000  150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0049680000
_diffrn_orient_matrix_UB_12      -0.0594741000
_diffrn_orient_matrix_UB_13      0.0124030000
_diffrn_orient_matrix_UB_21      0.0331344000
_diffrn_orient_matrix_UB_22      -0.0208552000
_diffrn_orient_matrix_UB_23      -0.0305013000
_diffrn_orient_matrix_UB_31      0.0670302000
_diffrn_orient_matrix_UB_32      0.0060346000
_diffrn_orient_matrix_UB_33      0.0158831000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                3256
_reflns_number_total             4056
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.7184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24663(5) 0.68210(4) 0.53534(2) 0.04718(14) Uani 1 1 d . . . . .
S1 S 0.34220(16) 0.81921(15) 0.61661(7) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.2618(9) 0.3579(4) 0.6277(3) 0.112(2) Uani 1 1 d . . . . .
N1 N 0.2188(6) 0.7984(5) 0.4541(2) 0.0611(15) Uani 1 1 d . . . . .
N2 N 0.2719(5) 0.5596(4) 0.6087(2) 0.0431(11) Uani 1 1 d . . . . .
C1 C 0.3691(6) 0.7114(5) 0.6828(3) 0.0463(14) Uani 1 1 d . . . . .
C2 C 0.3312(6) 0.5925(5) 0.6715(3) 0.0422(13) Uani 1 1 d . . . . .
C3 C 0.3569(7) 0.5133(6) 0.7274(3) 0.0550(16) Uani 1 1 d . . . . .
H3 H 0.3321 0.4333 0.7237 0.066 Uiso 1 1 calc R . . . .
C4 C 0.4182(8) 0.5551(9) 0.7868(3) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4355 0.5015 0.8224 0.079 Uiso 1 1 calc R . . . .
C5 C 0.4553(8) 0.6731(8) 0.7959(3) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.4958 0.6991 0.8369 0.084 Uiso 1 1 calc R . . . .
C6 C 0.4306(7) 0.7506(7) 0.7430(3) 0.0608(18) Uani 1 1 d . . . . .
H6 H 0.4554 0.8305 0.7476 0.073 Uiso 1 1 calc R . . . .
C7 C 0.2022(6) 0.9079(5) 0.6503(3) 0.0450(14) Uani 1 1 d . . . . .
C8 C 0.1997(7) 1.0272(6) 0.6346(3) 0.0601(18) Uani 1 1 d . . . . .
H8 H 0.2719 1.0605 0.6083 0.072 Uiso 1 1 calc R . . . .
C9 C 0.0900(9) 1.0979(7) 0.6578(4) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.0878 1.1785 0.6465 0.089 Uiso 1 1 calc R . . . .
C10 C -0.0148(8) 1.0503(8) 0.6969(4) 0.072(2) Uani 1 1 d . . . . .
H10 H -0.0904 1.0975 0.7108 0.087 Uiso 1 1 calc R . . . .
C11 C -0.0093(8) 0.9333(8) 0.7157(4) 0.076(2) Uani 1 1 d . . . . .
H11 H -0.0783 0.9021 0.7447 0.091 Uiso 1 1 calc R . . . .
C12 C 0.0981(7) 0.8606(6) 0.6919(4) 0.0634(18) Uani 1 1 d . . . . .
H12 H 0.1003 0.7803 0.7038 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1436(8) 0.8968(7) 0.4597(4) 0.0664(18) Uani 1 1 d . . . . .
H13 H 0.0944 0.9106 0.5004 0.080 Uiso 1 1 calc R . . . .
C14 C 0.1348(8) 0.9806(8) 0.4074(5) 0.084(2) Uani 1 1 d . . . . .
H14 H 0.0832 1.0505 0.4133 0.101 Uiso 1 1 calc R . . . .
C15 C 0.2026(10) 0.9584(10) 0.3481(5) 0.103(3) Uani 1 1 d . . . . .
H15 H 0.1989 1.0135 0.3123 0.124 Uiso 1 1 calc R . . . .
C16 C 0.2753(12) 0.8571(11) 0.3406(4) 0.122(4) Uani 1 1 d . . . . .
H16 H 0.3216 0.8400 0.2995 0.147 Uiso 1 1 calc R . . . .
C17 C 0.2804(10) 0.7781(8) 0.3953(3) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.3302 0.7071 0.3898 0.115 Uiso 1 1 calc R . . . .
C18 C 0.2394(8) 0.4460(5) 0.5924(3) 0.0591(15) Uani 1 1 d . . . . .
C19 C 0.1698(8) 0.4328(6) 0.5211(3) 0.0636(18) Uani 1 1 d . . . . .
C20 C 0.1913(12) 0.5409(7) 0.4786(4) 0.104(3) Uani 1 1 d . . . . .
H20A H 0.1046 0.5589 0.4540 0.125 Uiso 1 1 calc R . . . .
H20B H 0.2645 0.5254 0.4447 0.125 Uiso 1 1 calc R . . . .
C21 C 0.0118(10) 0.4264(14) 0.5367(7) 0.174(7) Uani 1 1 d . . . . .
H21A H -0.0258 0.5057 0.5401 0.261 Uiso 1 1 calc GR . . . .
H21B H -0.0026 0.3851 0.5794 0.261 Uiso 1 1 calc GR . . . .
H21C H -0.0355 0.3842 0.5003 0.261 Uiso 1 1 calc GR . . . .
C22 C 0.213(2) 0.3193(11) 0.4898(6) 0.229(10) Uani 1 1 d . . . . .
H22A H 0.1733 0.3134 0.4443 0.343 Uiso 1 1 calc GR . . . .
H22B H 0.1787 0.2543 0.5175 0.343 Uiso 1 1 calc GR . . . .
H22C H 0.3138 0.3158 0.4871 0.343 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.3804(16) . ?
Pd1 N1 2.062(5) . ?
Pd1 N2 1.992(4) . ?
Pd1 C20 1.998(8) . ?
S1 C1 1.782(6) . ?
S1 C7 1.780(6) . ?
O1 C18 1.221(7) . ?
N1 C13 1.318(8) . ?
N1 C17 1.302(8) . ?
N2 C2 1.392(7) . ?
N2 C18 1.347(7) . ?
C1 C2 1.397(8) . ?
C1 C6 1.377(8) . ?
C2 C3 1.422(7) . ?
C3 C4 1.372(9) . ?
C4 C5 1.380(12) . ?
C5 C6 1.366(9) . ?
C7 C8 1.372(8) . ?
C7 C12 1.379(8) . ?
C8 C9 1.381(9) . ?
C9 C10 1.358(11) . ?
C10 C11 1.362(12) . ?
C11 C12 1.382(10) . ?
C13 C14 1.385(9) . ?
C14 C15 1.341(11) . ?
C15 C16 1.336(13) . ?
C16 C17 1.383(10) . ?
C18 C19 1.540(8) . ?
C19 C20 1.480(10) . ?
C19 C21 1.526(12) . ?
C19 C22 1.466(11) . ?

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 98.46(16) . . ?
N2 Pd1 S1 85.75(13) . . ?
N2 Pd1 N1 175.62(19) . . ?
N2 Pd1 C20 83.1(3) . . ?
C20 Pd1 S1 167.5(2) . . ?
C20 Pd1 N1 92.6(3) . . ?
C1 S1 Pd1 95.4(2) . . ?
C7 S1 Pd1 108.76(18) . . ?
C7 S1 C1 102.7(3) . . ?
C13 N1 Pd1 122.3(4) . . ?
C17 N1 Pd1 120.2(5) . . ?
C17 N1 C13 117.4(6) . . ?
C2 N2 Pd1 119.4(4) . . ?
C18 N2 Pd1 117.1(3) . . ?
C18 N2 C2 123.3(4) . . ?
C2 C1 S1 119.8(4) . . ?
C6 C1 S1 117.1(5) . . ?
C6 C1 C2 123.1(5) . . ?
N2 C2 C1 119.6(5) . . ?
N2 C2 C3 124.8(5) . . ?
C1 C2 C3 115.6(5) . . ?
C4 C3 C2 120.0(6) . . ?
C3 C4 C5 122.8(6) . . ?
C6 C5 C4 118.0(6) . . ?
C5 C6 C1 120.5(7) . . ?
C8 C7 S1 118.4(5) . . ?
C8 C7 C12 119.5(6) . . ?
C12 C7 S1 122.1(5) . . ?
C7 C8 C9 119.9(7) . . ?
C10 C9 C8 120.4(7) . . ?
C9 C10 C11 120.0(7) . . ?
C10 C11 C12 120.4(8) . . ?
C7 C12 C11 119.6(7) . . ?
N1 C13 C14 122.6(7) . . ?
C15 C14 C13 118.4(8) . . ?
C16 C15 C14 119.8(8) . . ?
C15 C16 C17 118.6(8) . . ?
N1 C17 C16 123.0(8) . . ?
O1 C18 N2 126.4(6) . . ?
O1 C18 C19 120.0(6) . . ?
N2 C18 C19 113.6(5) . . ?
C20 C19 C18 111.3(6) . . ?
C20 C19 C21 106.5(8) . . ?
C21 C19 C18 104.2(7) . . ?
C22 C19 C18 109.8(6) . . ?
C22 C19 C20 116.2(9) . . ?
C22 C19 C21 108.2(11) . . ?
C19 C20 Pd1 112.2(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
Pd1 S1 C1 C2 -0.6(5) . . . . ?
Pd1 S1 C1 C6 177.9(4) . . . . ?
Pd1 S1 C7 C8 -112.8(4) . . . . ?
Pd1 S1 C7 C12 67.8(5) . . . . ?
Pd1 N1 C13 C14 174.0(5) . . . . ?
Pd1 N1 C17 C16 -174.7(8) . . . . ?
Pd1 N2 C2 C1 1.5(7) . . . . ?
Pd1 N2 C2 C3 -178.9(4) . . . . ?
Pd1 N2 C18 O1 171.8(8) . . . . ?
Pd1 N2 C18 C19 -7.2(8) . . . . ?
S1 C1 C2 N2 -0.4(7) . . . . ?
S1 C1 C2 C3 179.9(4) . . . . ?
S1 C1 C6 C5 -179.6(5) . . . . ?
S1 C7 C8 C9 177.7(5) . . . . ?
S1 C7 C12 C11 -178.9(5) . . . . ?
O1 C18 C19 C20 -162.7(9) . . . . ?
O1 C18 C19 C21 83.0(10) . . . . ?
O1 C18 C19 C22 -32.6(14) . . . . ?
N1 C13 C14 C15 1.9(12) . . . . ?
N2 C2 C3 C4 178.9(6) . . . . ?
N2 C18 C19 C20 16.4(9) . . . . ?
N2 C18 C19 C21 -97.9(9) . . . . ?
N2 C18 C19 C22 146.4(11) . . . . ?
C1 S1 C7 C8 147.0(5) . . . . ?
C1 S1 C7 C12 -32.4(6) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C2 N2 C18 O1 -3.2(12) . . . . ?
C2 N2 C18 C19 177.8(5) . . . . ?
C2 C1 C6 C5 -1.2(10) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C6 C1 C2 N2 -178.8(5) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
C7 S1 C1 C2 110.0(5) . . . . ?
C7 S1 C1 C6 -71.5(5) . . . . ?
C7 C8 C9 C10 0.8(10) . . . . ?
C8 C7 C12 C11 1.7(10) . . . . ?
C8 C9 C10 C11 2.6(11) . . . . ?
C9 C10 C11 C12 -3.8(12) . . . . ?
C10 C11 C12 C7 1.7(12) . . . . ?
C12 C7 C8 C9 -2.9(9) . . . . ?
C13 N1 C17 C16 3.0(13) . . . . ?
C13 C14 C15 C16 0.4(14) . . . . ?
C14 C15 C16 C17 -1.0(15) . . . . ?
C15 C16 C17 N1 -0.7(16) . . . . ?
C17 N1 C13 C14 -3.6(10) . . . . ?
C18 N2 C2 C1 176.4(6) . . . . ?
C18 N2 C2 C3 -4.0(9) . . . . ?
C18 C19 C20 Pd1 -17.9(9) . . . . ?
C21 C19 C20 Pd1 95.0(9) . . . . ?
C22 C19 C20 Pd1 -144.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
