# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_vc594
_database_code_depnum_ccdc_archive 'CCDC 1515147'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_date             2015-07-15T15:30:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C42 H40 N2 S4'
_chemical_formula_sum            'C42 H40 N2 S4'
_chemical_formula_weight         701

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   37.5699(7)
_cell_length_b                   37.5699(7)
_cell_length_c                   5.3064(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7490.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293.0(1)
_cell_measurement_reflns_used    4346
_cell_measurement_theta_min      3.699
_cell_measurement_theta_max      74.652

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3043
_exptl_crystal_size_mid          0.0726
_exptl_crystal_size_min          0.0565
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.199
_diffrn_reflns_number            15624
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         75.35
_diffrn_reflns_theta_full        73
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.985
_reflns_number_total             7536
_reflns_number_gt                5562
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. The 13 retsraints correspond
 to 1 DFIX command between C8 and C9, and 2 ISOR commands on C8 and C9.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1344P)²+2.7634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7536
_refine_ls_number_parameters     435
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_gt          0.205
_refine_ls_wR_factor_ref         0.2286
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.471

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.28812(9) 0.51706(9) 0.4024(6) 0.0479(7) Uani 1 d . . .
C2 C 0.24926(9) 0.48741(10) 0.7538(7) 0.0524(8) Uani 1 d . . .
C3 C 0.22929(9) 0.51338(10) 0.6633(7) 0.0521(8) Uani 1 d . . .
C4 C 0.27119(14) 0.42880(14) 1.0357(10) 0.0831(13) Uani 1 d . . .
H4A H 0.2758 0.4157 0.8816 0.1 Uiso 1 calc R . .
H4B H 0.2924 0.4421 1.0796 0.1 Uiso 1 calc R . .
C5 C 0.26176(19) 0.40327(18) 1.2457(14) 0.114(2) Uani 1 d . . .
H5A H 0.2829 0.3896 1.287 0.136 Uiso 1 calc R . .
H5B H 0.2556 0.4171 1.3935 0.136 Uiso 1 calc R . .
C6 C 0.2332(3) 0.3788(2) 1.197(2) 0.157(4) Uani 1 d . . .
H6A H 0.2389 0.3654 1.0458 0.188 Uiso 1 calc R . .
H6B H 0.2118 0.3924 1.162 0.188 Uiso 1 calc R . .
C7 C 0.2251(4) 0.3527(4) 1.406(4) 0.282(9) Uani 1 d . . .
H7A H 0.2474 0.3419 1.4569 0.338 Uiso 1 calc R . .
H7B H 0.2163 0.3662 1.5486 0.338 Uiso 1 calc R . .
C8 C 0.2003(6) 0.3246(5) 1.358(4) 0.382(15) Uani 1 d DU . .
H8A H 0.2083 0.3108 1.2143 0.459 Uiso 1 calc R . .
H8B H 0.1772 0.3347 1.3164 0.459 Uiso 1 calc R . .
C9 C 0.1965(7) 0.2998(5) 1.592(4) 0.418(16) Uani 1 d DU . .
H9A H 0.2014 0.2757 1.5434 0.627 Uiso 1 calc R . .
H9B H 0.1727 0.3014 1.6565 0.627 Uiso 1 calc R . .
H9C H 0.213 0.3071 1.7197 0.627 Uiso 1 calc R . .
C10 C 0.15985(12) 0.51105(15) 0.5013(9) 0.0790(13) Uani 1 d . . .
H10A H 0.136 0.5203 0.5237 0.095 Uiso 1 calc R . .
H10B H 0.1696 0.522 0.3511 0.095 Uiso 1 calc R . .
C11 C 0.15737(13) 0.47229(17) 0.4581(10) 0.0883(15) Uani 1 d . . .
H11A H 0.1464 0.4682 0.2951 0.106 Uiso 1 calc R . .
H11B H 0.1812 0.4625 0.4521 0.106 Uiso 1 calc R . .
C12 C 0.13687(17) 0.45304(17) 0.6510(12) 0.1021(18) Uani 1 d . . .
H12A H 0.1129 0.4626 0.6546 0.123 Uiso 1 calc R . .
H12B H 0.1476 0.4576 0.8143 0.123 Uiso 1 calc R . .
C13 C 0.1346(2) 0.4123(2) 0.6112(18) 0.131(3) Uani 1 d . . .
H13A H 0.1242 0.4075 0.4473 0.158 Uiso 1 calc R . .
H13B H 0.1585 0.4024 0.6119 0.158 Uiso 1 calc R . .
C14 C 0.1133(3) 0.3944(2) 0.806(2) 0.173(4) Uani 1 d . . .
H14A H 0.0895 0.4045 0.8044 0.207 Uiso 1 calc R . .
H14B H 0.1237 0.3995 0.969 0.207 Uiso 1 calc R . .
C15 C 0.1101(3) 0.3540(3) 0.778(3) 0.230(7) Uani 1 d . . .
H15A H 0.1254 0.346 0.645 0.345 Uiso 1 calc R . .
H15B H 0.0859 0.3479 0.7392 0.345 Uiso 1 calc R . .
H15C H 0.1169 0.3428 0.9333 0.345 Uiso 1 calc R . .
C16 C 0.31413(8) 0.52537(9) 0.2332(6) 0.0461(7) Uani 1 d . . .
C17 C 0.34876(8) 0.50742(9) 0.1996(6) 0.0477(7) Uani 1 d . . .
C18 C 0.36552(10) 0.47976(10) 0.3276(8) 0.0602(9) Uani 1 d . . .
H18 H 0.3545 0.4689 0.4642 0.072 Uiso 1 calc R . .
C19 C 0.39867(10) 0.46861(11) 0.2497(8) 0.0632(10) Uani 1 d . . .
H19 H 0.41 0.4505 0.338 0.076 Uiso 1 calc R . .
C20 C 0.41574(9) 0.48380(10) 0.0417(8) 0.0561(8) Uani 1 d . . .
C21 C 0.39962(9) 0.51149(10) -0.0856(7) 0.0545(8) Uani 1 d . . .
H21 H 0.4108 0.5219 -0.2236 0.065 Uiso 1 calc R . .
C22 C 0.36671(9) 0.52356(9) -0.0058(6) 0.0484(7) Uani 1 d . . .
C23 C 0.34475(9) 0.55272(9) -0.0979(6) 0.0478(7) Uani 1 d . . .
C24 C 0.35128(10) 0.57685(10) -0.2895(7) 0.0549(8) Uani 1 d . . .
H24 H 0.3722 0.5757 -0.3823 0.066 Uiso 1 calc R . .
C25 C 0.32581(10) 0.60293(10) -0.3410(7) 0.0564(8) Uani 1 d . . .
C26 C 0.29453(10) 0.60393(10) -0.2014(8) 0.0591(9) Uani 1 d . . .
H26 H 0.2776 0.6213 -0.237 0.071 Uiso 1 calc R . .
C27 C 0.28796(10) 0.57968(10) -0.0106(7) 0.0555(8) Uani 1 d . . .
H27 H 0.2669 0.5808 0.0807 0.067 Uiso 1 calc R . .
C28 C 0.31290(9) 0.55383(9) 0.0435(6) 0.0468(7) Uani 1 d . . .
C29 C 0.45017(10) 0.47058(10) -0.0315(8) 0.0607(9) Uani 1 d . . .
C30 C 0.47854(10) 0.45825(10) -0.0833(8) 0.0615(9) Uani 1 d . . .
C31 C 0.51249(9) 0.44190(9) -0.1263(7) 0.0534(8) Uani 1 d . . .
C32 C 0.53334(10) 0.44973(11) -0.3359(8) 0.0603(9) Uani 1 d . . .
H32 H 0.5249 0.4666 -0.4498 0.072 Uiso 1 calc R . .
C33 C 0.52560(11) 0.41662(11) 0.0422(8) 0.0630(9) Uani 1 d . . .
H33 H 0.5124 0.4101 0.1832 0.076 Uiso 1 calc R . .
C34 C 0.55822(11) 0.40144(11) -0.0028(9) 0.0651(10) Uani 1 d . . .
H34 H 0.5679 0.3851 0.1098 0.078 Uiso 1 calc R . .
C35 C 0.57624(10) 0.41084(11) -0.2163(8) 0.0623(9) Uani 1 d . . .
H35 H 0.5981 0.4 -0.2471 0.075 Uiso 1 calc R . .
C36 C 0.33178(11) 0.62928(10) -0.5373(8) 0.0607(9) Uani 1 d . . .
C37 C 0.33667(11) 0.65070(10) -0.6953(8) 0.0630(9) Uani 1 d . . .
C38 C 0.34202(11) 0.67582(9) -0.8930(8) 0.0599(9) Uani 1 d . . .
C39 C 0.37492(14) 0.68196(14) -0.9953(11) 0.0873(14) Uani 1 d . . .
H39 H 0.3941 0.6694 -0.9297 0.105 Uiso 1 calc R . .
C40 C 0.31374(15) 0.69460(14) -0.9971(12) 0.0882(15) Uani 1 d . . .
H40 H 0.2909 0.6909 -0.9349 0.106 Uiso 1 calc R . .
C41 C 0.3187(2) 0.71794(14) -1.1855(13) 0.108(2) Uani 1 d . . .
H41 H 0.2996 0.7304 -1.2544 0.13 Uiso 1 calc R . .
C42 C 0.3516(3) 0.72266(16) -1.2706(12) 0.126(3) Uani 1 d . . .
H42 H 0.3551 0.7392 -1.3986 0.152 Uiso 1 calc R . .
N1 N 0.56455(9) 0.43450(9) -0.3825(6) 0.0642(8) Uani 1 d . . .
N2 N 0.3812(2) 0.70462(16) -1.1817(14) 0.134(2) Uani 1 d . . .
S1 S 0.29220(2) 0.48305(2) 0.62691(17) 0.0533(2) Uani 1 d . . .
S2 S 0.24762(2) 0.53936(2) 0.42258(18) 0.0545(2) Uani 1 d . . .
S3 S 0.23492(3) 0.45834(3) 0.9907(2) 0.0785(4) Uani 1 d . . .
S4 S 0.18663(3) 0.52472(3) 0.7699(2) 0.0639(3) Uani 1 d . . .



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 C16 1.363(5) . ?
C1 S2 1.740(3) . ?
C1 S1 1.753(4) . ?
C2 C3 1.321(5) . ?
C2 S3 1.750(4) . ?
C2 S1 1.756(3) . ?
C3 S2 1.749(4) . ?
C3 S4 1.752(3) . ?
C4 C5 1.512(7) . ?
C4 S3 1.774(5) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.438(10) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 C7 1.509(14) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.43(2) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.560(14) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.477(8) . ?
C10 S4 1.819(5) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.471(8) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.549(9) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.470(12) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.528(12) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C28 1.469(5) . ?
C16 C17 1.476(4) . ?
C17 C18 1.392(5) . ?
C17 C22 1.418(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.93 . ?
C19 C20 1.398(6) . ?
C19 H19 0.93 . ?
C20 C21 1.381(5) . ?
C20 C29 1.439(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.93 . ?
C22 C23 1.456(5) . ?
C23 C24 1.384(5) . ?
C23 C28 1.413(5) . ?
C24 C25 1.397(5) . ?
C24 H24 0.93 . ?
C25 C26 1.390(6) . ?
C25 C36 1.454(5) . ?
C26 C27 1.385(5) . ?
C26 H26 0.93 . ?
C27 C28 1.380(5) . ?
C27 H27 0.93 . ?
C29 C30 1.194(5) . ?
C30 C31 1.434(5) . ?
C31 C32 1.392(5) . ?
C31 C33 1.394(6) . ?
C32 N1 1.328(5) . ?
C32 H32 0.93 . ?
C33 C34 1.373(6) . ?
C33 H33 0.93 . ?
C34 C35 1.366(6) . ?
C34 H34 0.93 . ?
C35 N1 1.327(5) . ?
C35 H35 0.93 . ?
C36 C37 1.176(6) . ?
C37 C38 1.426(5) . ?
C38 C39 1.370(6) . ?
C38 C40 1.390(6) . ?
C39 N2 1.326(8) . ?
C39 H39 0.93 . ?
C40 C41 1.343(8) . ?
C40 H40 0.93 . ?
C41 C42 1.330(11) . ?
C41 H41 0.93 . ?
C42 N2 1.383(11) . ?
C42 H42 0.93 . ?

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
C16 C1 S2 123.8(3) . . ?
C16 C1 S1 123.5(3) . . ?
S2 C1 S1 112.67(19) . . ?
C3 C2 S3 123.2(3) . . ?
C3 C2 S1 116.8(3) . . ?
S3 C2 S1 120.0(2) . . ?
C2 C3 S2 117.0(3) . . ?
C2 C3 S4 125.6(3) . . ?
S2 C3 S4 117.4(2) . . ?
C5 C4 S3 108.4(4) . . ?
C5 C4 H4A 110 . . ?
S3 C4 H4A 110 . . ?
C5 C4 H4B 110 . . ?
S3 C4 H4B 110 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 C4 116.6(7) . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 115.6(10) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C6 118.6(17) . . ?
C8 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 C9 111.0(19) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S4 115.8(4) . . ?
C11 C10 H10A 108.3 . . ?
S4 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
S4 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 114.2(4) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 114.8(6) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 112.7(7) . . ?
C14 C13 H13A 109 . . ?
C12 C13 H13A 109 . . ?
C14 C13 H13B 109 . . ?
C12 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 115.5(11) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 C28 126.5(3) . . ?
C1 C16 C17 127.4(3) . . ?
C28 C16 C17 106.1(3) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 C16 132.9(3) . . ?
C22 C17 C16 108.5(3) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C29 121.5(4) . . ?
C19 C20 C29 119.0(4) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C17 121.4(3) . . ?
C21 C22 C23 130.6(3) . . ?
C17 C22 C23 108.1(3) . . ?
C24 C23 C28 121.4(3) . . ?
C24 C23 C22 129.7(3) . . ?
C28 C23 C22 108.9(3) . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 C36 119.6(4) . . ?
C24 C25 C36 120.8(3) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 119.0(3) . . ?
C27 C28 C16 132.5(3) . . ?
C23 C28 C16 108.4(3) . . ?
C30 C29 C20 176.6(5) . . ?
C29 C30 C31 175.3(5) . . ?
C32 C31 C33 117.2(3) . . ?
C32 C31 C30 122.5(4) . . ?
C33 C31 C30 120.3(4) . . ?
N1 C32 C31 123.7(4) . . ?
N1 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C34 C33 C31 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C31 C33 H33 120.4 . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N1 C35 C34 124.1(4) . . ?
N1 C35 H35 118 . . ?
C34 C35 H35 118 . . ?
C37 C36 C25 179.7(5) . . ?
C36 C37 C38 178.0(5) . . ?
C39 C38 C40 116.5(4) . . ?
C39 C38 C37 122.0(4) . . ?
C40 C38 C37 121.4(4) . . ?
N2 C39 C38 124.3(6) . . ?
N2 C39 H39 117.9 . . ?
C38 C39 H39 117.9 . . ?
C41 C40 C38 121.5(6) . . ?
C41 C40 H40 119.3 . . ?
C38 C40 H40 119.3 . . ?
C42 C41 C40 117.9(6) . . ?
C42 C41 H41 121 . . ?
C40 C41 H41 121 . . ?
C41 C42 N2 124.5(5) . . ?
C41 C42 H42 117.8 . . ?
N2 C42 H42 117.8 . . ?
C35 N1 C32 117.2(3) . . ?
C39 N2 C42 115.3(6) . . ?
C1 S1 C2 96.44(17) . . ?
C1 S2 C3 96.92(16) . . ?
C2 S3 C4 104.5(2) . . ?
C3 S4 C10 100.62(19) . . ?

####################################################################### 
# 
# 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_skc_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 1515148'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_date             2016-09-08T10:57:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C84 H80 N4 Pd S8, 2(B F4), 8(C2 H6 S O)'
_chemical_formula_sum            'C100 H128 B2 F8 N4 O8 Pd S16'
_chemical_formula_weight         2307.04

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4676(7)
_cell_length_b                   17.8158(6)
_cell_length_c                   20.0640(10)
_cell_angle_alpha                74.016(4)
_cell_angle_beta                 67.644(4)
_cell_angle_gamma                89.049(3)
_cell_volume                     5524.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.0(10)
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      3.243
_cell_measurement_theta_max      21.432

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96692
_exptl_absorpt_correction_T_max  1
_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.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.67221
_diffrn_radiation_type           synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 10.293
_diffrn_reflns_number            68110
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         32.304
_diffrn_reflns_theta_full        23.786
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 0.961
_reflns_number_total             68110
_reflns_number_gt                12796
_reflns_threshold_expression     'I > 2σ(I)'

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         68110
_refine_ls_number_parameters     969
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2912
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2725
_refine_ls_goodness_of_fit_ref   0.708
_refine_ls_restrained_S_all      0.712
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.052

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0053 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0156 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1141 0.1108 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.1159 0.9125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.6243(4) 0.9971(4) 0.3985(4) 0.064(2) Uani 1 d . .
H1 H 0.6354 1.0058 0.4377 0.077 Uiso 1 calc . .
C2 C 0.5521(4) 1.0225(5) 0.3890(4) 0.075(2) Uani 1 d . .
H2 H 0.5144 1.0461 0.4223 0.09 Uiso 1 calc . .
C3 C 0.5382(4) 1.0117(4) 0.3288(4) 0.0644(19) Uani 1 d . .
H3 H 0.4915 1.0296 0.3203 0.077 Uiso 1 calc . .
C4 C 0.5934(4) 0.9743(4) 0.2810(3) 0.0492(16) Uani 1 d . .
C5 C 0.6638(4) 0.9503(4) 0.2958(3) 0.0513(16) Uani 1 d . .
H5 H 0.7024 0.9259 0.2641 0.062 Uiso 1 calc . .
C6 C 0.5812(4) 0.9590(4) 0.2192(4) 0.0558(17) Uani 1 d . .
C7 C 0.5680(4) 0.9479(4) 0.1684(4) 0.0526(16) Uani 1 d . .
C8 C 0.5508(4) 0.9288(4) 0.1100(4) 0.0487(16) Uani 1 d . .
C9 C 0.4751(4) 0.8867(4) 0.1288(4) 0.0526(16) Uani 1 d . .
H9 H 0.4366 0.872 0.1784 0.063 Uiso 1 calc . .
C10 C 0.4572(4) 0.8667(4) 0.0736(4) 0.0520(16) Uani 1 d . .
H10 H 0.4075 0.8371 0.0869 0.062 Uiso 1 calc . .
C11 C 0.5133(3) 0.8908(3) -0.0017(3) 0.0435(15) Uani 1 d . .
C12 C 0.5889(3) 0.9349(3) -0.0205(3) 0.0399(14) Uani 1 d . .
C13 C 0.6078(4) 0.9539(3) 0.0343(3) 0.0467(15) Uani 1 d . .
H13 H 0.6577 0.983 0.0212 0.056 Uiso 1 calc . .
C14 C 0.6352(3) 0.9523(3) -0.1009(3) 0.0434(15) Uani 1 d . .
C15 C 0.5894(3) 0.9206(3) -0.1328(3) 0.0430(14) Uani 1 d . .
C16 C 0.5107(3) 0.8797(3) -0.0704(3) 0.0437(15) Uani 1 d . .
C17 C 0.6195(3) 0.9319(3) -0.2091(3) 0.0464(15) Uani 1 d . .
H17 H 0.5887 0.9114 -0.2301 0.056 Uiso 1 calc . .
C18 C 0.6974(4) 0.9747(4) -0.2553(4) 0.0524(16) Uani 1 d . .
H18 H 0.7183 0.9826 -0.3071 0.063 Uiso 1 calc . .
C19 C 0.7432(4) 1.0054(4) -0.2233(4) 0.0507(16) Uani 1 d . .
C20 C 0.7126(3) 0.9946(3) -0.1464(4) 0.0464(15) Uani 1 d . .
H20 H 0.7432 1.0153 -0.1254 0.056 Uiso 1 calc . .
C21 C 0.8251(4) 1.0458(4) -0.2713(4) 0.0538(17) Uani 1 d . .
C22 C 0.8935(4) 1.0780(4) -0.3124(4) 0.0520(16) Uani 1 d . .
C23 C 0.9754(4) 1.1155(4) -0.3642(4) 0.0521(16) Uani 1 d . .
C24 C 1.0458(4) 1.0893(4) -0.3499(4) 0.0502(16) Uani 1 d . .
H24 H 1.0386 1.0488 -0.3066 0.06 Uiso 1 calc . .
C25 C 0.9872(4) 1.1738(4) -0.4293(4) 0.0558(17) Uani 1 d . .
H25 H 0.9417 1.1912 -0.4404 0.067 Uiso 1 calc . .
C26 C 1.0673(4) 1.2068(4) -0.4787(4) 0.0675(19) Uani 1 d . .
H26 H 1.0764 1.2468 -0.5228 0.081 Uiso 1 calc . .
C27 C 1.1334(4) 1.1780(4) -0.4598(4) 0.0569(17) Uani 1 d . .
H27 H 1.1873 1.1992 -0.4924 0.068 Uiso 1 calc . .
C28 C 0.4479(3) 0.8418(4) -0.0773(4) 0.0481(16) Uani 1 d . .
C29 C 0.3100(4) 0.7607(5) -0.0518(5) 0.077(2) Uani 1 d . .
C30 C 0.3514(4) 0.7790(4) -0.1257(5) 0.071(2) Uani 1 d . .
C31 C 0.2135(6) 0.6474(7) 0.0739(6) 0.116(3) Uani 1 d . .
H31A H 0.2321 0.6778 0.0993 0.139 Uiso 1 calc . .
H31B H 0.1568 0.6257 0.1069 0.139 Uiso 1 calc . .
C32 C 0.2620(6) 0.5837(7) 0.0699(7) 0.114(4) Uani 1 d . .
H32A H 0.3197 0.6047 0.0406 0.137 Uiso 1 calc . .
H32B H 0.2463 0.5544 0.042 0.137 Uiso 1 calc . .
C33 C 0.2568(9) 0.5269(8) 0.1431(9) 0.159(5) Uani 1 d . .
H33A H 0.2936 0.4867 0.132 0.191 Uiso 1 calc . .
H33B H 0.2005 0.5014 0.1706 0.191 Uiso 1 calc . .
C34 C 0.2799(9) 0.5650(9) 0.1938(11) 0.216(8) Uani 1 d . .
H34A H 0.2717 0.5257 0.241 0.259 Uiso 1 calc . .
H34B H 0.2436 0.6055 0.2051 0.259 Uiso 1 calc . .
C35 C 0.3738(11) 0.6023(9) 0.1543(10) 0.217(7) Uani 1 d . .
H35A H 0.3829 0.6416 0.107 0.261 Uiso 1 calc . .
H35B H 0.4109 0.562 0.1441 0.261 Uiso 1 calc . .
C36 C 0.3921(14) 0.6427(14) 0.2124(13) 0.304(11) Uani 1 d . .
H36A H 0.3806 0.6037 0.2598 0.457 Uiso 1 calc . .
H36B H 0.3569 0.6841 0.2202 0.457 Uiso 1 calc . .
H36C H 0.4493 0.6638 0.191 0.457 Uiso 1 calc . .
C37 C 0.3955(5) 0.7643(6) -0.2725(5) 0.101(3) Uani 1 d . .
H37A H 0.4379 0.8066 -0.2861 0.121 Uiso 1 calc . .
H37B H 0.4199 0.7149 -0.2658 0.121 Uiso 1 calc . .
C38 C 0.3602(6) 0.7759(7) -0.3340(6) 0.121(4) Uani 1 d . .
H38A H 0.3162 0.7342 -0.3178 0.146 Uiso 1 calc . .
H38B H 0.3355 0.8252 -0.339 0.146 Uiso 1 calc . .
C39 C 0.4234(7) 0.7760(8) -0.4095(7) 0.153(5) Uani 1 d . .
H39A H 0.4398 0.7235 -0.4078 0.184 Uiso 1 calc . .
H39B H 0.4725 0.8104 -0.422 0.184 Uiso 1 calc . .
C40 C 0.3872(7) 0.8047(11) -0.4720(8) 0.203(8) Uani 1 d . .
H40A H 0.3405 0.7669 -0.4585 0.243 Uiso 1 calc . .
H40B H 0.364 0.8535 -0.4663 0.243 Uiso 1 calc . .
C41 C 0.4317(9) 0.8174(10) -0.5462(9) 0.200(7) Uani 1 d . .
H41A H 0.4544 0.7688 -0.5535 0.24 Uiso 1 calc . .
H41B H 0.4784 0.8557 -0.5612 0.24 Uiso 1 calc . .
C42 C 0.3883(8) 0.8452(9) -0.5992(8) 0.178(5) Uani 1 d . .
H42A H 0.3365 0.8135 -0.5805 0.267 Uiso 1 calc . .
H42B H 0.4228 0.8409 -0.6481 0.267 Uiso 1 calc . .
H42C H 0.378 0.899 -0.6029 0.267 Uiso 1 calc . .
C43 C 0.8075(4) 1.0388(4) 0.4406(4) 0.0578(17) Uani 1 d . .
H43 H 0.7934 0.9953 0.4828 0.069 Uiso 1 calc . .
C44 C 0.8230(4) 1.1120(5) 0.4478(4) 0.066(2) Uani 1 d . .
H44 H 0.8187 1.1174 0.4938 0.079 Uiso 1 calc . .
C45 C 0.8451(4) 1.1767(4) 0.3845(4) 0.0620(19) Uani 1 d . .
H45 H 0.8548 1.2265 0.3876 0.074 Uiso 1 calc . .
C46 C 0.8526(4) 1.1659(4) 0.3155(4) 0.0612(19) Uani 1 d . .
C47 C 0.8345(3) 1.0886(4) 0.3151(4) 0.0533(17) Uani 1 d . .
H47 H 0.8386 1.0801 0.2702 0.064 Uiso 1 calc . .
C48 C 0.8721(4) 1.2294(5) 0.2481(5) 0.067(2) Uani 1 d . .
C49 C 0.8820(4) 1.2832(5) 0.1949(5) 0.070(2) Uani 1 d . .
C50 C 0.8884(4) 1.3502(4) 0.1312(5) 0.063(2) Uani 1 d . .
C51 C 0.8378(4) 1.4114(4) 0.1451(5) 0.0617(19) Uani 1 d . .
H51 H 0.8039 1.4096 0.1943 0.074 Uiso 1 calc . .
C52 C 0.8386(4) 1.4739(4) 0.0858(4) 0.0567(17) Uani 1 d . .
H52 H 0.8058 1.5145 0.0952 0.068 Uiso 1 calc . .
C53 C 0.8892(4) 1.4762(4) 0.0112(4) 0.0559(18) Uani 1 d . .
C54 C 0.9408(4) 1.4149(4) -0.0010(4) 0.0524(17) Uani 1 d . .
C55 C 0.9402(4) 1.3530(4) 0.0574(4) 0.0562(17) Uani 1 d . .
H55 H 0.974 1.3131 0.0481 0.067 Uiso 1 calc . .
C56 C 0.9881(4) 1.4330(4) -0.0815(4) 0.0578(18) Uani 1 d . .
C57 C 0.9677(4) 1.5054(4) -0.1198(4) 0.0562(18) Uani 1 d . .
C58 C 0.9028(4) 1.5335(4) -0.0624(4) 0.0499(16) Uani 1 d . .
C59 C 1.0045(4) 1.5347(4) -0.1969(4) 0.0648(19) Uani 1 d . .
H59 H 0.992 1.5827 -0.2215 0.078 Uiso 1 calc . .
C60 C 1.0614(5) 1.4910(5) -0.2379(5) 0.070(2) Uani 1 d . .
H60 H 1.0866 1.5105 -0.2901 0.084 Uiso 1 calc . .
C61 C 1.0809(5) 1.4190(5) -0.2020(5) 0.068(2) Uani 1 d . .
C62 C 1.0453(4) 1.3898(4) -0.1235(5) 0.0638(19) Uani 1 d . .
H62 H 1.0591 1.3424 -0.0991 0.077 Uiso 1 calc . .
C63 C 1.1364(5) 1.3765(5) -0.2469(5) 0.076(2) Uani 1 d . .
C64 C 1.1823(5) 1.3425(5) -0.2884(5) 0.078(2) Uani 1 d . .
C65 C 1.2365(5) 1.3028(5) -0.3388(5) 0.069(2) Uani 1 d . .
C66 C 1.2123(4) 1.2283(4) -0.3345(4) 0.0553(17) Uani 1 d . .
H66 H 1.1607 1.2044 -0.2984 0.066 Uiso 1 calc . .
C67 C 1.3143(5) 1.3371(5) -0.3912(5) 0.084(3) Uani 1 d . .
H67 H 1.3331 1.3868 -0.3939 0.101 Uiso 1 calc . .
C68 C 1.3630(5) 1.2984(5) -0.4387(5) 0.094(3) Uani 1 d . .
H68 H 1.4144 1.3224 -0.4751 0.113 Uiso 1 calc . .
C69 C 1.3360(4) 1.2215(5) -0.4331(4) 0.070(2) Uani 1 d . .
H69 H 1.3696 1.1943 -0.465 0.084 Uiso 1 calc . .
C70 C 0.8591(4) 1.5961(4) -0.0743(4) 0.0619(19) Uani 1 d . .
C71 C 0.7455(4) 1.6961(4) -0.0643(5) 0.072(2) Uani 1 d . .
C72 C 0.7956(5) 1.7161(4) -0.1377(5) 0.073(2) Uani 1 d . .
C73 C 0.5743(5) 1.6808(7) -0.0057(8) 0.133(4) Uani 1 d . .
H73A H 0.5743 1.631 0.0296 0.159 Uiso 1 calc . .
H73B H 0.5233 1.7031 0.0174 0.159 Uiso 1 calc . .
C74 C 0.5750(6) 1.6657(7) -0.0785(9) 0.150(5) Uani 1 d . .
H74A H 0.585 1.7157 -0.1168 0.18 Uiso 1 calc . .
H74B H 0.6208 1.6352 -0.0967 0.18 Uiso 1 calc . .
C75 C 0.4952(6) 1.6229(7) -0.0680(9) 0.152(5) Uani 1 d . .
H75A H 0.4834 1.5751 -0.0268 0.182 Uiso 1 calc . .
H75B H 0.4504 1.6553 -0.0528 0.182 Uiso 1 calc . .
C76 C 0.4937(7) 1.6020(7) -0.1333(8) 0.156(6) Uani 1 d . .
H76A H 0.5369 1.5676 -0.1473 0.187 Uiso 1 calc . .
H76B H 0.5075 1.6494 -0.1753 0.187 Uiso 1 calc . .
C77 C 0.4127(7) 1.5624(9) -0.1222(9) 0.167(6) Uani 1 d . .
H77A H 0.3939 1.5208 -0.0749 0.201 Uiso 1 calc . .
H77B H 0.3719 1.6003 -0.1172 0.201 Uiso 1 calc . .
C78 C 0.4137(8) 1.5314(8) -0.1768(10) 0.195(7) Uani 1 d . .
H78A H 0.4197 1.5729 -0.2212 0.292 Uiso 1 calc . .
H78B H 0.3625 1.4992 -0.1598 0.292 Uiso 1 calc . .
H78C H 0.4595 1.5001 -0.1882 0.292 Uiso 1 calc . .
C79 C 0.8048(14) 1.7673(11) -0.2831(12) 0.304(11) Uani 1 d . .
H79A H 0.7626 1.7745 -0.3041 0.364 Uiso 1 calc . .
H79B H 0.8249 1.7159 -0.2804 0.364 Uiso 1 calc . .
C80 C 0.8834(6) 1.8461(11) -0.3213(11) 0.278(9) Uani 1 d . .
H80A H 0.9195 1.8232 -0.2961 0.334 Uiso 1 calc . .
H80B H 0.8538 1.8814 -0.2933 0.334 Uiso 1 calc . .
C81 C 0.9603(4) 1.9186(4) -0.4040(5) 0.080(2) Uani 1 d . .
H81A H 0.9865 1.9468 -0.382 0.095 Uiso 1 calc . .
H81B H 1.0019 1.8868 -0.4272 0.095 Uiso 1 calc . .
C82 C 0.9563(4) 1.9819(4) -0.4709(4) 0.073(2) Uani 1 d . .
N1 N 0.6771(3) 0.9612(3) 0.3539(3) 0.0496(13) Uani 1 d . .
N2 N 1.1223(3) 1.1214(3) -0.3970(3) 0.0434(12) Uani 1 d . .
N3 N 0.8117(3) 1.0281(3) 0.3772(3) 0.0473(13) Uani 1 d . .
N4 N 1.2601(3) 1.1884(3) -0.3802(3) 0.0481(13) Uani 1 d . .
F1 F 0.5930(2) 0.8487(3) -0.3310(2) 0.0876(13) Uani 1 d . .
F2A F 0.6159(5) 0.8861(6) -0.4540(4) 0.106(4) Uani 0.617(14) d . .
F2B F 0.6666(8) 0.8121(11) -0.4313(9) 0.145(9) Uani 0.383(14) d . .
F3 F 0.6467(4) 0.9623(6) -0.4197(6) 0.244(5) Uani 1 d . .
F4 F 0.7272(3) 0.8800(4) -0.4108(3) 0.174(3) Uani 1 d . .
F5 F 0.8809(8) 1.2771(6) -0.5163(6) 0.220(4) Uani 1 d . .
F6 F 1.0094(11) 1.3236(9) -0.6130(9) 0.336(11) Uani 1 d . .
F7A F 0.9085(15) 1.4097(18) -0.5880(12) 0.230(18) Uani 0.49(3) d . .
F7B F 0.9095(16) 1.3512(9) -0.6317(13) 0.212(13) Uani 0.51(3) d . .
F9 F 0.9531(18) 1.3727(11) -0.5323(11) 0.464(16) Uani 1 d . .
S1 S 0.35560(10) 0.79645(12) -0.00064(11) 0.0695(5) Uani 1 d . .
S2 S 0.44931(10) 0.83413(11) -0.16268(10) 0.0612(5) Uani 1 d . .
S3 S 0.20918(13) 0.71312(18) -0.00601(15) 0.1083(9) Uani 1 d . .
S4 S 0.30983(13) 0.76455(19) -0.18823(14) 0.1142(10) Uani 1 d . .
S5 S 0.77350(12) 1.61827(11) -0.00419(12) 0.0726(6) Uani 1 d . .
S6 S 0.88014(11) 1.66222(11) -0.16353(11) 0.0704(5) Uani 1 d . .
S7 S 0.66094(14) 1.74535(13) -0.02205(14) 0.0937(7) Uani 1 d . .
S8 S 0.78139(13) 1.79404(12) -0.20564(14) 0.0876(7) Uani 1 d . .
Pd1 Pd 0.77833(3) 0.92021(3) 0.37493(3) 0.04848(17) Uani 1 d . .
B1 B 0.6492(6) 0.8734(8) -0.4018(6) 0.094(4) Uani 1 d . .
B2 B 0.932(2) 1.3424(14) -0.5765(18) 0.191(10) Uani 1 d . .



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 1.315(7) . ?
C1 C2 1.395(9) . ?
C1 H1 0.93 . ?
C2 C3 1.383(9) . ?
C2 H2 0.93 . ?
C3 C4 1.385(8) . ?
C3 H3 0.93 . ?
C4 C5 1.406(8) . ?
C4 C6 1.430(9) . ?
C5 N1 1.335(7) . ?
C5 H5 0.93 . ?
C6 C7 1.193(8) . ?
C7 C8 1.437(9) . ?
C8 C9 1.397(8) . ?
C8 C13 1.410(8) . ?
C9 C10 1.391(8) . ?
C9 H9 0.93 . ?
C10 C11 1.400(8) . ?
C10 H10 0.93 . ?
C11 C12 1.413(8) . ?
C11 C16 1.462(8) . ?
C12 C13 1.383(8) . ?
C12 C14 1.448(8) . ?
C13 H13 0.93 . ?
C14 C20 1.394(8) . ?
C14 C15 1.405(8) . ?
C15 C17 1.372(8) . ?
C15 C16 1.487(8) . ?
C16 C28 1.367(7) . ?
C17 C18 1.406(8) . ?
C17 H17 0.93 . ?
C18 C19 1.396(8) . ?
C18 H18 0.93 . ?
C19 C20 1.384(8) . ?
C19 C21 1.448(9) . ?
C20 H20 0.93 . ?
C21 C22 1.203(8) . ?
C22 C23 1.447(9) . ?
C23 C25 1.371(9) . ?
C23 C24 1.409(8) . ?
C24 N2 1.333(7) . ?
C24 H24 0.93 . ?
C25 C26 1.391(9) . ?
C25 H25 0.93 . ?
C26 C27 1.396(9) . ?
C26 H26 0.93 . ?
C27 N2 1.327(8) . ?
C27 H27 0.93 . ?
C28 S2 1.747(6) . ?
C28 S1 1.758(6) . ?
C29 C30 1.324(10) . ?
C29 S3 1.748(7) . ?
C29 S1 1.759(7) . ?
C30 S4 1.745(8) . ?
C30 S2 1.769(7) . ?
C31 C32 1.405(12) . ?
C31 S3 1.733(11) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.508(16) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.537(19) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.587(18) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.65(2) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.543(12) . ?
C37 S4 1.782(9) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 C39 1.497(13) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
C39 C40 1.573(17) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 C41 1.347(16) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C41 C42 1.504(17) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 N3 1.312(8) . ?
C43 C44 1.394(9) . ?
C43 H43 0.93 . ?
C44 C45 1.388(10) . ?
C44 H44 0.93 . ?
C45 C46 1.407(9) . ?
C45 H45 0.93 . ?
C46 C47 1.420(9) . ?
C46 C48 1.430(11) . ?
C47 N3 1.331(8) . ?
C47 H47 0.93 . ?
C48 C49 1.178(10) . ?
C49 C50 1.459(11) . ?
C50 C55 1.397(10) . ?
C50 C51 1.413(9) . ?
C51 C52 1.384(9) . ?
C51 H51 0.93 . ?
C52 C53 1.408(9) . ?
C52 H52 0.93 . ?
C53 C54 1.418(9) . ?
C53 C58 1.481(9) . ?
C54 C55 1.367(9) . ?
C54 C56 1.451(10) . ?
C55 H55 0.93 . ?
C56 C62 1.410(9) . ?
C56 C57 1.425(9) . ?
C57 C59 1.375(10) . ?
C57 C58 1.472(9) . ?
C58 C70 1.358(8) . ?
C59 C60 1.407(9) . ?
C59 H59 0.93 . ?
C60 C61 1.394(10) . ?
C60 H60 0.93 . ?
C61 C62 1.397(10) . ?
C61 C63 1.419(11) . ?
C62 H62 0.93 . ?
C63 C64 1.206(10) . ?
C64 C65 1.436(11) . ?
C65 C66 1.369(9) . ?
C65 C67 1.383(10) . ?
C66 N4 1.342(7) . ?
C66 H66 0.93 . ?
C67 C68 1.352(10) . ?
C67 H67 0.93 . ?
C68 C69 1.418(10) . ?
C68 H68 0.93 . ?
C69 N4 1.357(8) . ?
C69 H69 0.93 . ?
C70 S5 1.749(7) . ?
C70 S6 1.755(8) . ?
C71 C72 1.342(10) . ?
C71 S7 1.756(7) . ?
C71 S5 1.767(8) . ?
C72 S6 1.737(7) . ?
C72 S8 1.746(8) . ?
C73 C74 1.552(15) . ?
C73 S7 1.787(10) . ?
C73 H73A 0.97 . ?
C73 H73B 0.97 . ?
C74 C75 1.514(14) . ?
C74 H74A 0.97 . ?
C74 H74B 0.97 . ?
C75 C76 1.467(16) . ?
C75 H75A 0.97 . ?
C75 H75B 0.97 . ?
C76 C77 1.502(15) . ?
C76 H76A 0.97 . ?
C76 H76B 0.97 . ?
C77 C78 1.352(16) . ?
C77 H77A 0.97 . ?
C77 H77B 0.97 . ?
C78 H78A 0.96 . ?
C78 H78B 0.96 . ?
C78 H78C 0.96 . ?
C79 S8 1.65(2) . ?
C79 C80 1.764(19) . ?
C79 H79A 0.97 . ?
C79 H79B 0.97 . ?
C80 C81 1.85(2) . ?
C80 S8 2.268(17) . ?
C80 H80A 0.97 . ?
C80 H80B 0.97 . ?
C81 C82 1.522(10) . ?
C81 H81A 0.97 . ?
C81 H81B 0.97 . ?
C82 C82 1.540(13) 2_794 ?
N1 Pd1 2.048(5) . ?
N2 Pd1 2.029(5) 2_775 ?
N3 Pd1 2.034(5) . ?
N4 Pd1 2.021(5) 2_775 ?
F1 B1 1.337(10) . ?
F2A B1 1.346(13) . ?
F2A F2B 1.63(2) . ?
F2B B1 1.355(17) . ?
F3 B1 1.529(15) . ?
F4 B1 1.306(11) . ?
F5 B2 1.43(2) . ?
F6 B2 1.36(3) . ?
F7A B2 1.25(3) . ?
F7A F7B 1.53(3) . ?
F7A F9 1.59(3) . ?
F7B B2 1.28(3) . ?
F9 B2 1.31(3) . ?
Pd1 N4 2.021(5) 2_775 ?
Pd1 N2 2.029(5) 2_775 ?

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 C2 122.3(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 H2 121 . . ?
C1 C2 H2 121 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 117.0(6) . . ?
C3 C4 C6 123.2(6) . . ?
C5 C4 C6 119.8(6) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C4 177.1(7) . . ?
C6 C7 C8 176.1(7) . . ?
C9 C8 C13 119.8(6) . . ?
C9 C8 C7 119.0(6) . . ?
C13 C8 C7 121.2(6) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 C16 132.5(6) . . ?
C12 C11 C16 108.8(5) . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 C14 131.1(5) . . ?
C11 C12 C14 107.9(5) . . ?
C12 C13 C8 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C20 C14 C15 120.2(6) . . ?
C20 C14 C12 129.9(6) . . ?
C15 C14 C12 109.8(5) . . ?
C17 C15 C14 120.5(5) . . ?
C17 C15 C16 132.3(5) . . ?
C14 C15 C16 107.2(5) . . ?
C28 C16 C11 127.6(6) . . ?
C28 C16 C15 126.1(5) . . ?
C11 C16 C15 106.3(5) . . ?
C15 C17 C18 119.5(6) . . ?
C15 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 C21 120.2(6) . . ?
C18 C19 C21 119.0(6) . . ?
C19 C20 C14 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C14 C20 H20 120.4 . . ?
C22 C21 C19 178.2(7) . . ?
C21 C22 C23 177.6(7) . . ?
C25 C23 C24 118.6(6) . . ?
C25 C23 C22 121.7(6) . . ?
C24 C23 C22 119.6(6) . . ?
N2 C24 C23 121.3(6) . . ?
N2 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C23 C25 C26 119.9(6) . . ?
C23 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C25 C26 C27 117.7(6) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
N2 C27 C26 122.6(6) . . ?
N2 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C16 C28 S2 124.2(5) . . ?
C16 C28 S1 123.4(5) . . ?
S2 C28 S1 112.4(3) . . ?
C30 C29 S3 122.9(6) . . ?
C30 C29 S1 117.1(6) . . ?
S3 C29 S1 119.6(4) . . ?
C29 C30 S4 124.3(6) . . ?
C29 C30 S2 116.4(5) . . ?
S4 C30 S2 118.7(5) . . ?
C32 C31 S3 121.8(9) . . ?
C32 C31 H31A 106.9 . . ?
S3 C31 H31A 106.9 . . ?
C32 C31 H31B 106.9 . . ?
S3 C31 H31B 106.9 . . ?
H31A C31 H31B 106.7 . . ?
C31 C32 C33 117.5(11) . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
C33 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 114.1(11) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.2(16) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C34 C35 C36 107.5(16) . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S4 106.2(6) . . ?
C38 C37 H37A 110.5 . . ?
S4 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
S4 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 114.1(8) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 110.8(9) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 124.4(13) . . ?
C41 C40 H40A 106.2 . . ?
C39 C40 H40A 106.2 . . ?
C41 C40 H40B 106.2 . . ?
C39 C40 H40B 106.2 . . ?
H40A C40 H40B 106.4 . . ?
C40 C41 C42 118.2(15) . . ?
C40 C41 H41A 107.8 . . ?
C42 C41 H41A 107.8 . . ?
C40 C41 H41B 107.8 . . ?
C42 C41 H41B 107.8 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 123.3(7) . . ?
N3 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 118.4(6) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 119.1(7) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C47 117.5(7) . . ?
C45 C46 C48 122.9(7) . . ?
C47 C46 C48 119.4(7) . . ?
N3 C47 C46 121.9(6) . . ?
N3 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C46 174.9(8) . . ?
C48 C49 C50 176.2(8) . . ?
C55 C50 C51 120.1(7) . . ?
C55 C50 C49 121.5(7) . . ?
C51 C50 C49 118.4(7) . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C52 C53 C54 118.6(6) . . ?
C52 C53 C58 132.5(6) . . ?
C54 C53 C58 108.9(6) . . ?
C55 C54 C53 121.6(7) . . ?
C55 C54 C56 131.0(6) . . ?
C53 C54 C56 107.3(6) . . ?
C54 C55 C50 119.5(6) . . ?
C54 C55 H55 120.3 . . ?
C50 C55 H55 120.3 . . ?
C62 C56 C57 119.6(7) . . ?
C62 C56 C54 130.2(7) . . ?
C57 C56 C54 110.1(6) . . ?
C59 C57 C56 120.9(7) . . ?
C59 C57 C58 131.9(7) . . ?
C56 C57 C58 107.1(6) . . ?
C70 C58 C57 127.3(6) . . ?
C70 C58 C53 126.2(6) . . ?
C57 C58 C53 106.4(5) . . ?
C57 C59 C60 118.8(7) . . ?
C57 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C61 C60 C59 121.4(7) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 120.1(7) . . ?
C60 C61 C63 118.4(8) . . ?
C62 C61 C63 121.5(8) . . ?
C61 C62 C56 119.2(7) . . ?
C61 C62 H62 120.4 . . ?
C56 C62 H62 120.4 . . ?
C64 C63 C61 176.4(9) . . ?
C63 C64 C65 179.1(9) . . ?
C66 C65 C67 118.2(7) . . ?
C66 C65 C64 120.0(7) . . ?
C67 C65 C64 121.8(7) . . ?
N4 C66 C65 122.7(6) . . ?
N4 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C68 C67 C65 120.1(7) . . ?
C68 C67 H67 119.9 . . ?
C65 C67 H67 119.9 . . ?
C67 C68 C69 120.3(8) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
N4 C69 C68 118.6(6) . . ?
N4 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C58 C70 S5 124.6(6) . . ?
C58 C70 S6 123.3(5) . . ?
S5 C70 S6 112.0(4) . . ?
C72 C71 S7 126.0(6) . . ?
C72 C71 S5 116.3(5) . . ?
S7 C71 S5 117.4(5) . . ?
C71 C72 S6 116.7(6) . . ?
C71 C72 S8 123.5(6) . . ?
S6 C72 S8 119.8(5) . . ?
C74 C73 S7 113.3(8) . . ?
C74 C73 H73A 108.9 . . ?
S7 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
S7 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C75 C74 C73 113.9(11) . . ?
C75 C74 H74A 108.8 . . ?
C73 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C73 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C76 C75 C74 116.8(11) . . ?
C76 C75 H75A 108.1 . . ?
C74 C75 H75A 108.1 . . ?
C76 C75 H75B 108.1 . . ?
C74 C75 H75B 108.1 . . ?
H75A C75 H75B 107.3 . . ?
C75 C76 C77 115.5(10) . . ?
C75 C76 H76A 108.4 . . ?
C77 C76 H76A 108.4 . . ?
C75 C76 H76B 108.4 . . ?
C77 C76 H76B 108.4 . . ?
H76A C76 H76B 107.5 . . ?
C78 C77 C76 116.4(11) . . ?
C78 C77 H77A 108.2 . . ?
C76 C77 H77A 108.2 . . ?
C78 C77 H77B 108.2 . . ?
C76 C77 H77B 108.2 . . ?
H77A C77 H77B 107.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
S8 C79 C80 83.2(12) . . ?
S8 C79 H79A 114.8 . . ?
C80 C79 H79A 114.8 . . ?
S8 C79 H79B 114.8 . . ?
C80 C79 H79B 114.8 . . ?
H79A C79 H79B 111.9 . . ?
C79 C80 C81 149.9(14) . . ?
C79 C80 S8 46.3(8) . . ?
C81 C80 S8 160.3(8) . . ?
C79 C80 H80A 99.2 . . ?
C81 C80 H80A 99.2 . . ?
S8 C80 H80A 83.4 . . ?
C79 C80 H80B 99.2 . . ?
C81 C80 H80B 99.2 . . ?
S8 C80 H80B 61.4 . . ?
H80A C80 H80B 104 . . ?
C82 C81 C80 134.8(8) . . ?
C82 C81 H81A 103.5 . . ?
C80 C81 H81A 103.5 . . ?
C82 C81 H81B 103.5 . . ?
C80 C81 H81B 103.5 . . ?
H81A C81 H81B 105.3 . . ?
C81 C82 C82 111.7(7) . 2_794 ?
C1 N1 C5 119.9(5) . . ?
C1 N1 Pd1 120.0(4) . . ?
C5 N1 Pd1 120.1(4) . . ?
C27 N2 C24 119.8(5) . . ?
C27 N2 Pd1 120.4(4) . 2_775 ?
C24 N2 Pd1 119.7(4) . 2_775 ?
C43 N3 C47 119.8(6) . . ?
C43 N3 Pd1 120.0(5) . . ?
C47 N3 Pd1 120.1(4) . . ?
C66 N4 C69 120.1(6) . . ?
C66 N4 Pd1 121.9(4) . 2_775 ?
C69 N4 Pd1 117.9(4) . 2_775 ?
B1 F2A F2B 53.1(8) . . ?
B1 F2B F2A 52.6(8) . . ?
B2 F7A F7B 53.8(18) . . ?
B2 F7A F9 53.4(14) . . ?
F7B F7A F9 106.8(17) . . ?
B2 F7B F7A 51.9(14) . . ?
B2 F9 F7A 49.9(17) . . ?
C28 S1 C29 96.9(3) . . ?
C28 S2 C30 97.1(3) . . ?
C31 S3 C29 102.3(4) . . ?
C30 S4 C37 106.9(4) . . ?
C70 S5 C71 97.0(4) . . ?
C72 S6 C70 97.7(4) . . ?
C71 S7 C73 101.9(4) . . ?
C79 S8 C72 107.9(7) . . ?
C79 S8 C80 50.6(7) . . ?
C72 S8 C80 122.2(6) . . ?
N4 Pd1 N2 90.43(19) 2_775 2_775 ?
N4 Pd1 N3 176.1(2) 2_775 . ?
N2 Pd1 N3 89.89(19) 2_775 . ?
N4 Pd1 N1 89.2(2) 2_775 . ?
N2 Pd1 N1 179.3(2) 2_775 . ?
N3 Pd1 N1 90.5(2) . . ?
F4 B1 F1 116.8(10) . . ?
F4 B1 F2A 129.5(9) . . ?
F1 B1 F2A 113.7(8) . . ?
F4 B1 F2B 87.5(9) . . ?
F1 B1 F2B 109.8(12) . . ?
F2A B1 F2B 74.4(12) . . ?
F4 B1 F3 91.3(9) . . ?
F1 B1 F3 101.6(9) . . ?
F2A B1 F3 79.8(9) . . ?
F2B B1 F3 145.2(13) . . ?
F7A B2 F7B 74(2) . . ?
F7A B2 F9 76.7(19) . . ?
F7B B2 F9 150(3) . . ?
F7A B2 F6 126(3) . . ?
F7B B2 F6 95(3) . . ?
F9 B2 F6 95(3) . . ?
F7A B2 F5 122(3) . . ?
F7B B2 F5 108(2) . . ?
F9 B2 F5 94(2) . . ?
F6 B2 F5 112(2) . . ?

# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 -0.009 0.009 2082 702 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains atoms not found by Fourier difference map and 
disordered dimethylsulfoxide molecules which were not modelled but the 
corresponding density was taken into account using SQUEEZE/PLATON procedure. 
The unit cell contains one void of 702 electrons/2082 A3, from which 38
electrons can be attributed to missing atoms on the alkyl chain (2 C + 7 H 
atoms not found). The others 664 electrons can be attributed to 
approxymately 16 dimethylsulfoxide molecules in the unit cell. The new 
composition was included in the calculation of the empirical formula, 
formula weight, density, linear absorption coefficient and F(000).
;

# start Validation Reply Form
_vrf_CHEMW03_skc_twin1_hklf5_sq  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 16 disordered dimethylsulfoxide molecules
and atoms not found which were not modelled but the corresponding scattering
contribution were taken into account using SQUEEZE/PLATON procedure.
The solvent composition (8 dimethylsulfoxide molecules per formula unit) was
included in the calculation of the empirical formula,molecular weight,density,
linear absorption coefficient and F(000).
;
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         19 %     
RESPONSE: The crystal was very small and twinned. Even with a high exposure 
time and many crystals tested, the intensity collected and the data collection remain with poor quality.
;
# end Validation Reply Form
