# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 1439131'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H44 Br F10 P2 Pd S2'
_chemical_formula_sum            'C24 H44 Br F10 P2 Pd S2'
_chemical_formula_weight         834.96

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.6334(7)
_cell_length_b                   12.3442(8)
_cell_length_c                   12.6391(8)
_cell_angle_alpha                102.884(3)
_cell_angle_beta                 91.323(2)
_cell_angle_gamma                90.704(2)
_cell_volume                     1616.56(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9352
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79663
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         28.42
_reflns_number_total             8102
_reflns_number_gt                7638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0281P)²+2.7406P] 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_extinction_coef       ?
_refine_ls_number_reflns         8102
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.442910(13) 0.276789(12) 0.701485(11) 0.01123(4) Uani 1 1 d . . .
Br1 Br 0.59299(2) 0.363436(19) 0.593005(19) 0.02295(6) Uani 1 1 d . . .
S2 S 0.13094(6) 0.22123(5) 1.05596(4) 0.02385(12) Uani 1 1 d . . .
S1 S 0.18310(5) -0.12616(4) 0.70349(4) 0.01629(10) Uani 1 1 d . . .
P1 P 0.27187(5) 0.35072(4) 0.62084(4) 0.01380(10) Uani 1 1 d . . .
P2 P 0.62405(5) 0.22331(4) 0.78702(4) 0.01551(10) Uani 1 1 d . . .
F1 F 0.15157(13) -0.25019(10) 0.64261(12) 0.0253(3) Uani 1 1 d . . .
F2 F 0.32643(12) -0.15026(11) 0.67792(12) 0.0241(3) Uani 1 1 d . . .
F3 F 0.03692(12) -0.11126(11) 0.72451(11) 0.0224(3) Uani 1 1 d . . .
F4 F 0.16363(13) -0.09241(11) 0.59008(10) 0.0237(3) Uani 1 1 d . . .
F5 F 0.19970(13) -0.16977(11) 0.81203(11) 0.0226(3) Uani 1 1 d . . .
F6 F 0.09707(14) 0.33476(11) 1.02334(12) 0.0287(3) Uani 1 1 d . . .
F7 F -0.00598(14) 0.17268(13) 1.01668(12) 0.0315(3) Uani 1 1 d . . .
F8 F 0.15974(16) 0.11141(13) 1.09747(12) 0.0351(4) Uani 1 1 d . . .
F9 F 0.26292(15) 0.27256(13) 1.10432(11) 0.0321(3) Uani 1 1 d . . .
F10 F 0.07436(16) 0.27092(14) 1.17051(12) 0.0381(4) Uani 1 1 d . . .
C20 C 0.29808(18) 0.08006(16) 0.72581(16) 0.0135(4) Uani 1 1 d . . .
H20 H 0.3338 0.0486 0.6579 0.016 Uiso 1 1 calc R . .
C21 C 0.21775(18) 0.01582(16) 0.77318(16) 0.0141(4) Uani 1 1 d . . .
C24 C 0.27375(19) 0.23232(17) 0.87749(17) 0.0159(4) Uani 1 1 d . . .
H24 H 0.2911 0.3070 0.9146 0.019 Uiso 1 1 calc R . .
C23 C 0.1950(2) 0.16527(18) 0.92406(16) 0.0172(4) Uani 1 1 d . . .
C22 C 0.16471(19) 0.05644(17) 0.87291(17) 0.0175(4) Uani 1 1 d . . .
H22 H 0.1102 0.0119 0.9047 0.021 Uiso 1 1 calc R . .
C19 C 0.32688(18) 0.19068(16) 0.77726(16) 0.0136(4) Uani 1 1 d . . .
C1 C 0.2981(2) 0.36125(18) 0.47917(17) 0.0197(4) Uani 1 1 d . . .
H1 H 0.3697 0.4156 0.4839 0.024 Uiso 1 1 calc R . .
C2 C 0.3435(3) 0.2532(2) 0.40604(19) 0.0274(5) Uani 1 1 d . . .
H2A H 0.2725 0.2007 0.3863 0.041 Uiso 1 1 calc R . .
H2B H 0.4084 0.2206 0.4450 0.041 Uiso 1 1 calc R . .
H2C H 0.3787 0.2693 0.3401 0.041 Uiso 1 1 calc R . .
C4 C 0.2486(2) 0.49585(17) 0.69476(18) 0.0199(4) Uani 1 1 d . . .
H4 H 0.1759 0.5257 0.6592 0.024 Uiso 1 1 calc R . .
C7 C 0.1164(2) 0.28264(18) 0.62801(19) 0.0204(4) Uani 1 1 d . . .
H7 H 0.1141 0.2651 0.7015 0.025 Uiso 1 1 calc R . .
C5 C 0.3632(2) 0.57163(18) 0.69224(19) 0.0242(5) Uani 1 1 d . . .
H5A H 0.3466 0.6465 0.7346 0.036 Uiso 1 1 calc R . .
H5B H 0.3794 0.5748 0.6170 0.036 Uiso 1 1 calc R . .
H5C H 0.4368 0.5420 0.7235 0.036 Uiso 1 1 calc R . .
C8 C 0.1072(2) 0.17086(19) 0.5459(2) 0.0240(5) Uani 1 1 d . . .
H8A H 0.0379 0.1262 0.5649 0.036 Uiso 1 1 calc R . .
H8B H 0.1863 0.1312 0.5474 0.036 Uiso 1 1 calc R . .
H8C H 0.0915 0.1836 0.4730 0.036 Uiso 1 1 calc R . .
C10 C 0.7169(2) 0.13555(19) 0.67847(19) 0.0218(4) Uani 1 1 d . . .
H10 H 0.7557 0.1875 0.6376 0.026 Uiso 1 1 calc R . .
C11 C 0.6283(2) 0.0576(2) 0.59702(19) 0.0260(5) Uani 1 1 d . . .
H11A H 0.6774 0.0141 0.5383 0.039 Uiso 1 1 calc R . .
H11B H 0.5669 0.1018 0.5667 0.039 Uiso 1 1 calc R . .
H11C H 0.5840 0.0073 0.6341 0.039 Uiso 1 1 calc R . .
C17 C 0.6413(3) 0.4477(2) 0.8946(2) 0.0338(6) Uani 1 1 d . . .
H17A H 0.6061 0.4282 0.9590 0.051 Uiso 1 1 calc R . .
H17B H 0.5727 0.4604 0.8459 0.051 Uiso 1 1 calc R . .
H17C H 0.6932 0.5155 0.9167 0.051 Uiso 1 1 calc R . .
C3 C 0.1896(3) 0.4098(2) 0.4239(2) 0.0293(5) Uani 1 1 d . . .
H3A H 0.2181 0.4260 0.3558 0.044 Uiso 1 1 calc R . .
H3B H 0.1618 0.4784 0.4720 0.044 Uiso 1 1 calc R . .
H3C H 0.1194 0.3559 0.4084 0.044 Uiso 1 1 calc R . .
C6 C 0.2152(3) 0.4996(2) 0.8125(2) 0.0298(5) Uani 1 1 d . . .
H6A H 0.2887 0.4792 0.8515 0.045 Uiso 1 1 calc R . .
H6B H 0.1457 0.4470 0.8140 0.045 Uiso 1 1 calc R . .
H6C H 0.1897 0.5748 0.8474 0.045 Uiso 1 1 calc R . .
C9 C -0.0003(2) 0.3517(2) 0.6184(3) 0.0334(6) Uani 1 1 d . . .
H9A H -0.0037 0.3697 0.5467 0.050 Uiso 1 1 calc R . .
H9B H 0.0041 0.4206 0.6748 0.050 Uiso 1 1 calc R . .
H9C H -0.0760 0.3089 0.6276 0.050 Uiso 1 1 calc R . .
C12 C 0.8255(2) 0.0708(2) 0.7146(2) 0.0314(5) Uani 1 1 d . . .
H12A H 0.7917 0.0132 0.7490 0.047 Uiso 1 1 calc R . .
H12B H 0.8805 0.1217 0.7668 0.047 Uiso 1 1 calc R . .
H12C H 0.8738 0.0359 0.6513 0.047 Uiso 1 1 calc R . .
C13 C 0.6281(2) 0.1498(2) 0.89928(18) 0.0240(5) Uani 1 1 d . . .
H13 H 0.7190 0.1382 0.9150 0.029 Uiso 1 1 calc R . .
C14 C 0.5758(3) 0.2186(3) 1.0045(2) 0.0351(6) Uani 1 1 d . . .
H14A H 0.4899 0.2410 0.9907 0.053 Uiso 1 1 calc R . .
H14B H 0.6291 0.2849 1.0306 0.053 Uiso 1 1 calc R . .
H14C H 0.5748 0.1739 1.0596 0.053 Uiso 1 1 calc R . .
C16 C 0.7230(2) 0.3518(2) 0.8350(3) 0.0358(6) Uani 1 1 d . . .
C15 C 0.5659(2) 0.0341(2) 0.8705(2) 0.0296(5) Uani 1 1 d . . .
H15A H 0.5881 -0.0066 0.9264 0.044 Uiso 1 1 calc R . .
H15B H 0.5953 -0.0066 0.8001 0.044 Uiso 1 1 calc R . .
H15C H 0.4743 0.0414 0.8667 0.044 Uiso 1 1 calc R . .
C18 C 0.8434(3) 0.3405(3) 0.8962(3) 0.0411(7) Uani 1 1 d . . .
H18A H 0.8888 0.4121 0.9135 0.062 Uiso 1 1 calc R . .
H18B H 0.8957 0.2844 0.8513 0.062 Uiso 1 1 calc R . .
H18C H 0.8240 0.3177 0.9636 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C19 2.011(2) . ?
Pd1 P1 2.3557(5) . ?
Pd1 P2 2.3597(5) . ?
Pd1 Br1 2.5067(3) . ?
S2 F10 1.5773(15) . ?
S2 F9 1.5845(16) . ?
S2 F8 1.5896(17) . ?
S2 F6 1.5896(16) . ?
S2 F7 1.5930(16) . ?
S2 C23 1.809(2) . ?
S1 F1 1.5808(13) . ?
S1 F2 1.5833(14) . ?
S1 F5 1.5885(14) . ?
S1 F3 1.5890(13) . ?
S1 F4 1.5893(14) . ?
S1 C21 1.807(2) . ?
P1 C4 1.849(2) . ?
P1 C1 1.851(2) . ?
P1 C7 1.858(2) . ?
P2 C13 1.847(2) . ?
P2 C10 1.859(2) . ?
P2 C16 1.868(3) . ?
C20 C21 1.391(3) . ?
C20 C19 1.402(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C24 C19 1.392(3) . ?
C24 C23 1.398(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C1 C3 1.532(3) . ?
C1 C2 1.534(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C6 1.528(3) . ?
C4 C5 1.532(3) . ?
C4 H4 1.0000 . ?
C7 C8 1.531(3) . ?
C7 C9 1.532(3) . ?
C7 H7 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C12 1.531(3) . ?
C10 C11 1.538(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 C16 1.544(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(3) . ?
C13 C15 1.531(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C18 1.504(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C19 Pd1 P1 91.66(5) . . ?
C19 Pd1 P2 92.88(5) . . ?
P1 Pd1 P2 173.517(19) . . ?
C19 Pd1 Br1 173.51(6) . . ?
P1 Pd1 Br1 90.203(16) . . ?
P2 Pd1 Br1 85.788(16) . . ?
F10 S2 F9 87.78(9) . . ?
F10 S2 F8 87.84(9) . . ?
F9 S2 F8 89.96(9) . . ?
F10 S2 F6 87.65(9) . . ?
F9 S2 F6 90.11(9) . . ?
F8 S2 F6 175.49(8) . . ?
F10 S2 F7 87.74(9) . . ?
F9 S2 F7 175.49(8) . . ?
F8 S2 F7 89.43(9) . . ?
F6 S2 F7 90.15(9) . . ?
F10 S2 C23 179.44(11) . . ?
F9 S2 C23 92.39(9) . . ?
F8 S2 C23 92.69(9) . . ?
F6 S2 C23 91.81(9) . . ?
F7 S2 C23 92.10(9) . . ?
F1 S1 F2 88.08(7) . . ?
F1 S1 F5 87.71(7) . . ?
F2 S1 F5 89.96(8) . . ?
F1 S1 F3 87.64(7) . . ?
F2 S1 F3 175.72(8) . . ?
F5 S1 F3 89.91(7) . . ?
F1 S1 F4 87.72(7) . . ?
F2 S1 F4 90.02(8) . . ?
F5 S1 F4 175.43(7) . . ?
F3 S1 F4 89.77(8) . . ?
F1 S1 C21 179.52(9) . . ?
F2 S1 C21 92.40(8) . . ?
F5 S1 C21 92.34(8) . . ?
F3 S1 C21 91.88(8) . . ?
F4 S1 C21 92.22(8) . . ?
C4 P1 C1 104.26(10) . . ?
C4 P1 C7 103.51(10) . . ?
C1 P1 C7 109.26(10) . . ?
C4 P1 Pd1 109.12(7) . . ?
C1 P1 Pd1 113.81(7) . . ?
C7 P1 Pd1 115.76(7) . . ?
C13 P2 C10 104.76(10) . . ?
C13 P2 C16 105.74(13) . . ?
C10 P2 C16 104.44(12) . . ?
C13 P2 Pd1 126.66(8) . . ?
C10 P2 Pd1 106.73(7) . . ?
C16 P2 Pd1 106.61(9) . . ?
C21 C20 C19 120.72(18) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 122.23(18) . . ?
C22 C21 S1 118.70(15) . . ?
C20 C21 S1 119.07(15) . . ?
C19 C24 C23 120.61(19) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C22 C23 C24 122.23(19) . . ?
C22 C23 S2 118.44(16) . . ?
C24 C23 S2 119.33(16) . . ?
C21 C22 C23 116.75(18) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
C24 C19 C20 117.44(18) . . ?
C24 C19 Pd1 124.93(15) . . ?
C20 C19 Pd1 117.63(15) . . ?
C3 C1 C2 110.77(19) . . ?
C3 C1 P1 115.55(17) . . ?
C2 C1 P1 113.67(15) . . ?
C3 C1 H1 105.3 . . ?
C2 C1 H1 105.3 . . ?
P1 C1 H1 105.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C4 C5 109.61(19) . . ?
C6 C4 P1 110.29(15) . . ?
C5 C4 P1 113.10(15) . . ?
C6 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
P1 C4 H4 107.9 . . ?
C8 C7 C9 110.42(19) . . ?
C8 C7 P1 110.43(16) . . ?
C9 C7 P1 116.88(17) . . ?
C8 C7 H7 106.1 . . ?
C9 C7 H7 106.1 . . ?
P1 C7 H7 106.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C10 C11 110.75(19) . . ?
C12 C10 P2 117.10(17) . . ?
C11 C10 P2 109.91(15) . . ?
C12 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
P2 C10 H10 106.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.6(2) . . ?
C14 C13 P2 112.95(18) . . ?
C15 C13 P2 113.90(16) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 H13 106.3 . . ?
P2 C13 H13 106.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C16 C17 112.9(2) . . ?
C18 C16 P2 117.1(2) . . ?
C17 C16 P2 110.10(18) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 Pd1 P1 C4 102.73(10) . . . . ?
P2 Pd1 P1 C4 -31.8(2) . . . . ?
Br1 Pd1 P1 C4 -83.50(8) . . . . ?
C19 Pd1 P1 C1 -141.31(9) . . . . ?
P2 Pd1 P1 C1 84.20(19) . . . . ?
Br1 Pd1 P1 C1 32.47(8) . . . . ?
C19 Pd1 P1 C7 -13.49(10) . . . . ?
P2 Pd1 P1 C7 -147.98(18) . . . . ?
Br1 Pd1 P1 C7 160.29(8) . . . . ?
C19 Pd1 P2 C13 -9.20(12) . . . . ?
P1 Pd1 P2 C13 125.24(19) . . . . ?
Br1 Pd1 P2 C13 177.17(10) . . . . ?
C19 Pd1 P2 C10 114.52(9) . . . . ?
P1 Pd1 P2 C10 -111.04(18) . . . . ?
Br1 Pd1 P2 C10 -59.11(8) . . . . ?
C19 Pd1 P2 C16 -134.29(12) . . . . ?
P1 Pd1 P2 C16 0.1(2) . . . . ?
Br1 Pd1 P2 C16 52.08(11) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 C20 C21 S1 179.79(15) . . . . ?
F1 S1 C21 C22 53(11) . . . . ?
F2 S1 C21 C22 -133.10(17) . . . . ?
F5 S1 C21 C22 -43.04(17) . . . . ?
F3 S1 C21 C22 46.95(17) . . . . ?
F4 S1 C21 C22 136.79(17) . . . . ?
F1 S1 C21 C20 -128(11) . . . . ?
F2 S1 C21 C20 45.95(16) . . . . ?
F5 S1 C21 C20 136.01(16) . . . . ?
F3 S1 C21 C20 -134.00(16) . . . . ?
F4 S1 C21 C20 -44.16(16) . . . . ?
C19 C24 C23 C22 -1.1(3) . . . . ?
C19 C24 C23 S2 178.45(15) . . . . ?
F10 S2 C23 C22 -119(11) . . . . ?
F9 S2 C23 C22 133.59(18) . . . . ?
F8 S2 C23 C22 43.52(18) . . . . ?
F6 S2 C23 C22 -136.22(18) . . . . ?
F7 S2 C23 C22 -46.00(18) . . . . ?
F10 S2 C23 C24 62(11) . . . . ?
F9 S2 C23 C24 -45.96(18) . . . . ?
F8 S2 C23 C24 -136.03(18) . . . . ?
F6 S2 C23 C24 44.22(18) . . . . ?
F7 S2 C23 C24 134.44(18) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
S1 C21 C22 C23 179.24(15) . . . . ?
C24 C23 C22 C21 0.9(3) . . . . ?
S2 C23 C22 C21 -178.63(15) . . . . ?
C23 C24 C19 C20 0.1(3) . . . . ?
C23 C24 C19 Pd1 -179.32(15) . . . . ?
C21 C20 C19 C24 1.0(3) . . . . ?
C21 C20 C19 Pd1 -179.54(14) . . . . ?
P1 Pd1 C19 C24 -86.23(17) . . . . ?
P2 Pd1 C19 C24 89.14(17) . . . . ?
Br1 Pd1 C19 C24 167.2(4) . . . . ?
P1 Pd1 C19 C20 94.35(14) . . . . ?
P2 Pd1 C19 C20 -90.28(14) . . . . ?
Br1 Pd1 C19 C20 -12.3(6) . . . . ?
C4 P1 C1 C3 -60.78(18) . . . . ?
C7 P1 C1 C3 49.35(19) . . . . ?
Pd1 P1 C1 C3 -179.56(14) . . . . ?
C4 P1 C1 C2 169.51(17) . . . . ?
C7 P1 C1 C2 -80.36(19) . . . . ?
Pd1 P1 C1 C2 50.73(18) . . . . ?
C1 P1 C4 C6 175.51(17) . . . . ?
C7 P1 C4 C6 61.24(18) . . . . ?
Pd1 P1 C4 C6 -62.55(17) . . . . ?
C1 P1 C4 C5 -61.34(18) . . . . ?
C7 P1 C4 C5 -175.61(16) . . . . ?
Pd1 P1 C4 C5 60.60(17) . . . . ?
C4 P1 C7 C8 164.90(15) . . . . ?
C1 P1 C7 C8 54.28(17) . . . . ?
Pd1 P1 C7 C8 -75.77(16) . . . . ?
C4 P1 C7 C9 37.6(2) . . . . ?
C1 P1 C7 C9 -73.0(2) . . . . ?
Pd1 P1 C7 C9 156.90(17) . . . . ?
C13 P2 C10 C12 -31.6(2) . . . . ?
C16 P2 C10 C12 79.3(2) . . . . ?
Pd1 P2 C10 C12 -167.98(16) . . . . ?
C13 P2 C10 C11 95.87(17) . . . . ?
C16 P2 C10 C11 -153.18(17) . . . . ?
Pd1 P2 C10 C11 -40.50(16) . . . . ?
C10 P2 C13 C14 170.16(18) . . . . ?
C16 P2 C13 C14 60.1(2) . . . . ?
Pd1 P2 C13 C14 -65.3(2) . . . . ?
C10 P2 C13 C15 -62.63(19) . . . . ?
C16 P2 C13 C15 -172.64(18) . . . . ?
Pd1 P2 C13 C15 61.9(2) . . . . ?
C13 P2 C16 C18 41.1(3) . . . . ?
C10 P2 C16 C18 -69.1(3) . . . . ?
Pd1 P2 C16 C18 178.1(2) . . . . ?
C13 P2 C16 C17 -89.6(2) . . . . ?
C10 P2 C16 C17 160.1(2) . . . . ?
Pd1 P2 C16 C17 47.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_Complex_5
_database_code_depnum_ccdc_archive 'CCDC 1439132'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H46 F5 I P2 Pd S'
_chemical_formula_sum            'C24 H46 F5 I P2 Pd S'
_chemical_formula_weight         756.91

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.4952(5)
_cell_length_b                   12.5053(4)
_cell_length_c                   18.0453(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.2440(10)
_cell_angle_gamma                90
_cell_volume                     3027.58(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      31.44

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.850
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'BRUKER APEX2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27669
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         31.803
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8842
_reflns_number_gt                7332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_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)+(0.0357P)²+2.6231P] 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         8842
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
I1 I 0.08052(2) 0.23415(2) 0.46996(2) 0.01810(5) Uani 1 1 d . . . . .
Pd1 Pd 0.02111(2) 0.26374(2) 0.31036(2) 0.01022(5) Uani 1 1 d . . . . .
P1 P 0.09992(4) 0.43402(4) 0.32995(3) 0.01116(11) Uani 1 1 d . . . . .
P2 P -0.06089(4) 0.09672(4) 0.28544(3) 0.01260(11) Uani 1 1 d . . . . .
S1 S 0.09516(4) 0.27394(4) 0.02037(4) 0.01653(11) Uani 1 1 d . . . . .
F1 F 0.16862(12) 0.25209(12) -0.02479(10) 0.0262(3) Uani 1 1 d . . . . .
F2 F 0.00710(12) 0.24168(12) -0.06094(9) 0.0244(3) Uani 1 1 d . . . . .
F3 F 0.10854(11) 0.15160(11) 0.04651(10) 0.0253(3) Uani 1 1 d . . . . .
F4 F 0.19089(10) 0.30306(14) 0.09709(9) 0.0275(3) Uani 1 1 d . . . . .
F5 F 0.08857(12) 0.39415(12) -0.00994(10) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.23766(15) 0.42513(17) 0.36583(14) 0.0148(4) Uani 1 1 d . . . . .
H1 H 0.2631 0.4981 0.3612 0.018 Uiso 1 1 calc R U . . .
C2 C 0.26557(17) 0.3510(2) 0.30979(16) 0.0219(5) Uani 1 1 d . . . . .
H2A H 0.3381 0.3511 0.3253 0.033 Uiso 1 1 calc R U . . .
H2B H 0.2335 0.3764 0.2545 0.033 Uiso 1 1 calc R U . . .
H2C H 0.2429 0.2782 0.3138 0.033 Uiso 1 1 calc R U . . .
C3 C 0.28960(17) 0.3896(2) 0.45245(15) 0.0225(5) Uani 1 1 d . . . . .
H3A H 0.2693 0.3164 0.4584 0.034 Uiso 1 1 calc R U . . .
H3B H 0.2710 0.4376 0.4875 0.034 Uiso 1 1 calc R U . . .
H3C H 0.3620 0.3920 0.4672 0.034 Uiso 1 1 calc R U . . .
C4 C 0.07544(16) 0.51159(17) 0.40757(14) 0.0146(4) Uani 1 1 d . . . . .
H4 H 0.1076 0.4699 0.4581 0.017 Uiso 1 1 calc R U . . .
C5 C -0.03603(17) 0.5151(2) 0.39363(15) 0.0192(5) Uani 1 1 d . . . . .
H5A H -0.0443 0.5473 0.4402 0.029 Uiso 1 1 calc R U . . .
H5B H -0.0630 0.4423 0.3859 0.029 Uiso 1 1 calc R U . . .
H5C H -0.0718 0.5580 0.3459 0.029 Uiso 1 1 calc R U . . .
C6 C 0.12349(18) 0.62223(19) 0.42551(15) 0.0211(5) Uani 1 1 d . . . . .
H6A H 0.0921 0.6691 0.3792 0.032 Uiso 1 1 calc R U . . .
H6B H 0.1949 0.6161 0.4364 0.032 Uiso 1 1 calc R U . . .
H6C H 0.1144 0.6525 0.4724 0.032 Uiso 1 1 calc R U . . .
C7 C 0.06980(16) 0.52032(18) 0.23871(14) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.0606 0.4702 0.1932 0.018 Uiso 1 1 calc R U . . .
C8 C -0.03002(17) 0.57874(19) 0.21764(14) 0.0188(5) Uani 1 1 d . . . . .
H8A H -0.0222 0.6372 0.2557 0.028 Uiso 1 1 calc R U . . .
H8B H -0.0805 0.5284 0.2204 0.028 Uiso 1 1 calc R U . . .
H8C H -0.0512 0.6079 0.1633 0.028 Uiso 1 1 calc R U . . .
C9 C 0.14898(18) 0.6011(2) 0.23799(16) 0.0225(5) Uani 1 1 d . . . . .
H9A H 0.1236 0.6424 0.1881 0.034 Uiso 1 1 calc R U . . .
H9B H 0.2096 0.5630 0.2416 0.034 Uiso 1 1 calc R U . . .
H9C H 0.1643 0.6497 0.2837 0.034 Uiso 1 1 calc R U . . .
C10 C -0.18139(16) 0.10144(18) 0.30003(15) 0.0178(4) Uani 1 1 d . . . . .
H10 H -0.2192 0.0352 0.2755 0.021 Uiso 1 1 calc R U . . .
C11 C -0.24205(18) 0.1966(2) 0.25339(19) 0.0258(6) Uani 1 1 d . . . . .
H11A H -0.3071 0.1977 0.2584 0.039 Uiso 1 1 calc R U . . .
H11B H -0.2517 0.1900 0.1968 0.039 Uiso 1 1 calc R U . . .
H11C H -0.2062 0.2631 0.2751 0.039 Uiso 1 1 calc R U . . .
C12 C -0.17237(19) 0.1046(2) 0.38713(18) 0.0281(6) Uani 1 1 d . . . . .
H12A H -0.1354 0.1688 0.4132 0.042 Uiso 1 1 calc R U . . .
H12B H -0.1368 0.0408 0.4152 0.042 Uiso 1 1 calc R U . . .
H12C H -0.2391 0.1063 0.3889 0.042 Uiso 1 1 calc R U . . .
C13 C -0.09880(16) 0.04742(18) 0.18043(14) 0.0166(4) Uani 1 1 d . . . . .
H13 H -0.1216 0.1119 0.1455 0.020 Uiso 1 1 calc R U . . .
C14 C -0.18568(19) -0.0325(2) 0.15097(16) 0.0236(5) Uani 1 1 d . . . . .
H14A H -0.1962 -0.0554 0.0964 0.035 Uiso 1 1 calc R U . . .
H14B H -0.2464 0.0018 0.1512 0.035 Uiso 1 1 calc R U . . .
H14C H -0.1699 -0.0948 0.1865 0.035 Uiso 1 1 calc R U . . .
C15 C -0.00936(19) 0.00357(19) 0.16481(16) 0.0216(5) Uani 1 1 d . . . . .
H15A H 0.0088 -0.0668 0.1901 0.032 Uiso 1 1 calc R U . . .
H15B H 0.0472 0.0526 0.1873 0.032 Uiso 1 1 calc R U . . .
H15C H -0.0267 -0.0033 0.1070 0.032 Uiso 1 1 calc R U . . .
C16 C 0.01035(18) -0.00968(18) 0.35475(15) 0.0194(5) Uani 1 1 d . . . . .
H16 H 0.0127 0.0126 0.4087 0.023 Uiso 1 1 calc R U . . .
C17 C -0.0387(2) -0.12059(19) 0.34009(17) 0.0273(6) Uani 1 1 d . . . . .
H17A H -0.0353 -0.1514 0.2913 0.041 Uiso 1 1 calc R U . . .
H17B H -0.1086 -0.1139 0.3340 0.041 Uiso 1 1 calc R U . . .
H17C H -0.0035 -0.1673 0.3857 0.041 Uiso 1 1 calc R U . . .
C18 C 0.12013(19) -0.0168(2) 0.36348(18) 0.0283(6) Uani 1 1 d . . . . .
H18A H 0.1581 -0.0581 0.4116 0.042 Uiso 1 1 calc R U . . .
H18B H 0.1481 0.0553 0.3682 0.042 Uiso 1 1 calc R U . . .
H18C H 0.1240 -0.0523 0.3163 0.042 Uiso 1 1 calc R U . . .
C19 C -0.02394(16) 0.29028(17) 0.19177(13) 0.0133(4) Uani 1 1 d . . . . .
C20 C 0.03835(16) 0.26820(16) 0.15032(14) 0.0131(4) Uani 1 1 d . . . . .
H20 H 0.0996 0.2317 0.1767 0.016 Uiso 1 1 calc R U . . .
C21 C 0.01105(16) 0.29936(17) 0.07070(13) 0.0135(4) Uani 1 1 d . . . . .
C22 C -0.07793(16) 0.35238(19) 0.02932(14) 0.0176(5) Uani 1 1 d . . . . .
H22 H -0.0945 0.3751 -0.0244 0.021 Uiso 1 1 calc R U . . .
C23 C -0.14164(16) 0.37109(18) 0.06886(14) 0.0172(4) Uani 1 1 d . . . . .
H23 H -0.2038 0.4054 0.0415 0.021 Uiso 1 1 calc R U . . .
C24 C -0.11550(16) 0.34010(17) 0.14834(14) 0.0157(4) Uani 1 1 d . . . . .
H24 H -0.1609 0.3530 0.1740 0.019 Uiso 1 1 calc R 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
I1 Pd1 2.7009(2) . ?
Pd1 C19 2.014(2) . ?
Pd1 P2 2.3607(6) . ?
Pd1 P1 2.3788(6) . ?
P1 C4 1.845(2) . ?
P1 C1 1.854(2) . ?
P1 C7 1.877(2) . ?
P2 C16 1.850(2) . ?
P2 C10 1.863(2) . ?
P2 C13 1.867(2) . ?
S1 F4 1.5876(15) . ?
S1 F2 1.5896(16) . ?
S1 F1 1.5906(17) . ?
S1 F5 1.5901(15) . ?
S1 F3 1.5911(15) . ?
S1 C21 1.803(2) . ?
C1 C3 1.522(3) . ?
C1 C2 1.535(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.528(3) . ?
C4 C5 1.539(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.535(3) . ?
C7 C9 1.533(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.528(4) . ?
C10 C11 1.529(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(3) . ?
C13 C14 1.536(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.535(3) . ?
C16 C18 1.541(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.401(3) . ?
C19 C24 1.406(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
C19 Pd1 P2 90.34(6) . . ?
C19 Pd1 P1 87.40(6) . . ?
P2 Pd1 P1 177.66(2) . . ?
C19 Pd1 I1 178.35(6) . . ?
P2 Pd1 I1 90.931(15) . . ?
P1 Pd1 I1 91.312(15) . . ?
C4 P1 C1 104.92(10) . . ?
C4 P1 C7 108.42(10) . . ?
C1 P1 C7 101.71(10) . . ?
C4 P1 Pd1 111.33(7) . . ?
C1 P1 Pd1 113.03(7) . . ?
C7 P1 Pd1 116.44(7) . . ?
C16 P2 C10 103.91(11) . . ?
C16 P2 C13 108.85(11) . . ?
C10 P2 C13 102.85(11) . . ?
C16 P2 Pd1 113.30(8) . . ?
C10 P2 Pd1 112.11(7) . . ?
C13 P2 Pd1 114.78(7) . . ?
F4 S1 F2 173.99(9) . . ?
F4 S1 F1 87.28(9) . . ?
F2 S1 F1 86.72(9) . . ?
F4 S1 F5 90.11(9) . . ?
F2 S1 F5 89.98(9) . . ?
F1 S1 F5 87.18(8) . . ?
F4 S1 F3 89.65(9) . . ?
F2 S1 F3 89.70(8) . . ?
F1 S1 F3 87.51(8) . . ?
F5 S1 F3 174.70(9) . . ?
F4 S1 C21 93.14(9) . . ?
F2 S1 C21 92.87(9) . . ?
F1 S1 C21 179.44(10) . . ?
F5 S1 C21 92.44(9) . . ?
F3 S1 C21 92.86(9) . . ?
C3 C1 C2 110.43(19) . . ?
C3 C1 P1 115.14(16) . . ?
C2 C1 P1 108.89(15) . . ?
C3 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
P1 C1 H1 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 112.02(19) . . ?
C6 C4 P1 115.71(17) . . ?
C5 C4 P1 112.50(16) . . ?
C6 C4 H4 105.2 . . ?
C5 C4 H4 105.2 . . ?
P1 C4 H4 105.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 108.83(19) . . ?
C8 C7 P1 112.06(16) . . ?
C9 C7 P1 117.41(16) . . ?
C8 C7 H7 105.9 . . ?
C9 C7 H7 105.9 . . ?
P1 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.7(2) . . ?
C12 C10 P2 115.25(17) . . ?
C11 C10 P2 108.75(17) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
P2 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.12(19) . . ?
C15 C13 P2 111.18(16) . . ?
C14 C13 P2 117.00(17) . . ?
C15 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
P2 C13 H13 105.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.0(2) . . ?
C17 C16 P2 115.45(17) . . ?
C18 C16 P2 113.66(18) . . ?
C17 C16 H16 105.2 . . ?
C18 C16 H16 105.2 . . ?
P2 C16 H16 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 116.9(2) . . ?
C20 C19 Pd1 121.30(16) . . ?
C24 C19 Pd1 121.56(17) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 122.1(2) . . ?
C22 C21 S1 118.71(17) . . ?
C20 C21 S1 119.19(17) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.9(2) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?

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
C4 P1 C1 C3 49.08(19) . . . . ?
C7 P1 C1 C3 161.98(17) . . . . ?
Pd1 P1 C1 C3 -72.40(18) . . . . ?
C4 P1 C1 C2 173.69(17) . . . . ?
C7 P1 C1 C2 -73.41(18) . . . . ?
Pd1 P1 C1 C2 52.20(18) . . . . ?
C1 P1 C4 C6 56.89(19) . . . . ?
C7 P1 C4 C6 -51.18(19) . . . . ?
Pd1 P1 C4 C6 179.48(14) . . . . ?
C1 P1 C4 C5 -172.58(16) . . . . ?
C7 P1 C4 C5 79.35(18) . . . . ?
Pd1 P1 C4 C5 -49.99(17) . . . . ?
C4 P1 C7 C8 -45.62(18) . . . . ?
C1 P1 C7 C8 -155.88(16) . . . . ?
Pd1 P1 C7 C8 80.81(16) . . . . ?
C4 P1 C7 C9 81.41(19) . . . . ?
C1 P1 C7 C9 -28.8(2) . . . . ?
Pd1 P1 C7 C9 -152.16(16) . . . . ?
C16 P2 C10 C12 48.0(2) . . . . ?
C13 P2 C10 C12 161.42(18) . . . . ?
Pd1 P2 C10 C12 -74.75(19) . . . . ?
C16 P2 C10 C11 172.91(18) . . . . ?
C13 P2 C10 C11 -73.64(19) . . . . ?
Pd1 P2 C10 C11 50.20(19) . . . . ?
C16 P2 C13 C15 -51.84(19) . . . . ?
C10 P2 C13 C15 -161.62(16) . . . . ?
Pd1 P2 C13 C15 76.34(17) . . . . ?
C16 P2 C13 C14 75.9(2) . . . . ?
C10 P2 C13 C14 -33.9(2) . . . . ?
Pd1 P2 C13 C14 -155.97(15) . . . . ?
C10 P2 C16 C17 59.3(2) . . . . ?
C13 P2 C16 C17 -49.8(2) . . . . ?
Pd1 P2 C16 C17 -178.82(16) . . . . ?
C10 P2 C16 C18 -170.85(19) . . . . ?
C13 P2 C16 C18 80.1(2) . . . . ?
Pd1 P2 C16 C18 -48.9(2) . . . . ?
C24 C19 C20 C21 2.8(3) . . . . ?
Pd1 C19 C20 C21 -171.92(16) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C19 C20 C21 S1 177.76(16) . . . . ?
F4 S1 C21 C22 138.89(18) . . . . ?
F2 S1 C21 C22 -41.46(18) . . . . ?
F5 S1 C21 C22 48.65(19) . . . . ?
F3 S1 C21 C22 -131.31(18) . . . . ?
F4 S1 C21 C20 -39.26(18) . . . . ?
F2 S1 C21 C20 140.39(17) . . . . ?
F5 S1 C21 C20 -129.51(18) . . . . ?
F3 S1 C21 C20 50.54(18) . . . . ?
C20 C21 C22 C23 -2.0(3) . . . . ?
S1 C21 C22 C23 179.92(17) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C20 C19 C24 C23 -3.0(3) . . . . ?
Pd1 C19 C24 C23 171.65(17) . . . . ?

_refine_diff_density_max         2.110
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cb1_78
_database_code_depnum_ccdc_archive 'CCDC 1439133'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H46 Br F5 P2 Pd S'
_chemical_formula_sum            'C24 H46 Br F5 P2 Pd S'
_chemical_formula_weight         709.92

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3877(5)
_cell_length_b                   12.7766(5)
_cell_length_c                   26.0735(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.762(4)
_cell_angle_gamma                90
_cell_volume                     2961.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27745
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      26.54

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.198
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_process_details   'Spek, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37264
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.1608
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.189
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6017
_reflns_number_gt                5217
_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       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1000P)²] 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         6017
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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
Pd1 Pd 0.36113(3) 0.14557(2) 0.10163(2) 0.01782(13) Uani 1 1 d . . . . .
Br1 Br 0.12432(5) 0.13730(3) 0.02443(2) 0.03336(16) Uani 1 1 d . . . . .
S1 S 1.01034(11) 0.14538(7) 0.29688(4) 0.0257(2) Uani 1 1 d . . . . .
P1 P 0.34634(10) 0.32728(8) 0.09795(4) 0.0195(2) Uani 1 1 d . . . . .
P2 P 0.35624(10) -0.03625(7) 0.11149(4) 0.0172(2) Uani 1 1 d . . . . .
F1 F 0.9467(3) 0.0754(3) 0.33350(12) 0.0483(8) Uani 1 1 d . . . . .
F2 F 0.9738(3) 0.2446(2) 0.32466(12) 0.0511(8) Uani 1 1 d . . . . .
F3 F 1.0610(3) 0.0434(3) 0.27379(14) 0.0639(11) Uani 1 1 d . . . . .
F4 F 1.0895(3) 0.2134(3) 0.26471(13) 0.0662(11) Uani 1 1 d . . . . .
F5 F 1.1663(3) 0.1415(2) 0.34359(11) 0.0377(7) Uani 1 1 d . . . . .
C1 C 0.2090(4) 0.3761(3) 0.12889(17) 0.0256(8) Uani 1 1 d . . . . .
H1 H 0.2129 0.4543 0.1283 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2536(5) 0.3424(4) 0.18772(19) 0.0337(10) Uani 1 1 d . . . . .
H2A H 0.1848 0.3740 0.2047 0.051 Uiso 1 1 calc R U . . .
H2B H 0.3566 0.3654 0.2068 0.051 Uiso 1 1 calc R U . . .
H2C H 0.2480 0.2659 0.1897 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0474(5) 0.3439(4) 0.0999(2) 0.0402(12) Uani 1 1 d . . . . .
H3A H 0.0390 0.2675 0.1008 0.060 Uiso 1 1 calc R U . . .
H3B H 0.0174 0.3678 0.0622 0.060 Uiso 1 1 calc R U . . .
H3C H -0.0185 0.3756 0.1181 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2773(5) 0.3776(3) 0.02844(17) 0.0272(9) Uani 1 1 d . . . . .
H4 H 0.1729 0.3491 0.0134 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3607(6) 0.3316(4) -0.00744(18) 0.0356(10) Uani 1 1 d . . . . .
H5A H 0.3055 0.3474 -0.0454 0.053 Uiso 1 1 calc R U . . .
H5B H 0.3688 0.2556 -0.0024 0.053 Uiso 1 1 calc R U . . .
H5C H 0.4617 0.3622 0.0023 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2584(5) 0.4939(3) 0.02196(19) 0.0360(10) Uani 1 1 d . . . . .
H6A H 0.3576 0.5274 0.0325 0.054 Uiso 1 1 calc R U . . .
H6B H 0.2019 0.5199 0.0451 0.054 Uiso 1 1 calc R U . . .
H6C H 0.2034 0.5106 -0.0159 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5187(4) 0.3990(3) 0.13572(16) 0.0234(8) Uani 1 1 d . . . . .
H7 H 0.5633 0.3597 0.1704 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4995(5) 0.5105(3) 0.15186(18) 0.0317(9) Uani 1 1 d . . . . .
H8A H 0.5978 0.5393 0.1728 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4327 0.5116 0.1740 0.048 Uiso 1 1 calc R U . . .
H8C H 0.4557 0.5529 0.1193 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6357(5) 0.3956(4) 0.1069(2) 0.0345(10) Uani 1 1 d . . . . .
H9A H 0.6077 0.4450 0.0765 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6407 0.3247 0.0932 0.052 Uiso 1 1 calc R U . . .
H9C H 0.7341 0.4149 0.1323 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2694(4) -0.1066(3) 0.04811(15) 0.0218(8) Uani 1 1 d . . . . .
H10 H 0.1626 -0.0819 0.0354 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2583(5) -0.2249(3) 0.05187(17) 0.0296(9) Uani 1 1 d . . . . .
H11A H 0.1905 -0.2522 0.0176 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2188 -0.2427 0.0813 0.044 Uiso 1 1 calc R U . . .
H11C H 0.3583 -0.2559 0.0592 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3305(5) -0.0768(4) 0.00278(15) 0.0296(9) Uani 1 1 d . . . . .
H12A H 0.4285 -0.1104 0.0089 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3421 -0.0007 0.0022 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2604 -0.1003 -0.0320 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2341(4) -0.0716(3) 0.15162(15) 0.0232(8) Uani 1 1 d . . . . .
H13 H 0.2334 -0.1496 0.1543 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2948(5) -0.0286(3) 0.20862(16) 0.0289(9) Uani 1 1 d . . . . .
H14A H 0.2799 0.0473 0.2079 0.043 Uiso 1 1 calc R U . . .
H14B H 0.4025 -0.0443 0.2237 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2415 -0.0611 0.2312 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0730(4) -0.0359(4) 0.12595(18) 0.0305(9) Uani 1 1 d . . . . .
H15A H 0.0143 -0.0542 0.1497 0.046 Uiso 1 1 calc R U . . .
H15B H 0.0296 -0.0705 0.0908 0.046 Uiso 1 1 calc R U . . .
H15C H 0.0708 0.0401 0.1207 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5373(4) -0.0986(3) 0.14798(15) 0.0197(7) Uani 1 1 d . . . . .
H16 H 0.5895 -0.0504 0.1784 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5296(4) -0.2035(3) 0.17336(17) 0.0273(8) Uani 1 1 d . . . . .
H17A H 0.4865 -0.2553 0.1448 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4663 -0.1981 0.1967 0.041 Uiso 1 1 calc R U . . .
H17C H 0.6312 -0.2254 0.1951 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6372(4) -0.1058(4) 0.11251(17) 0.0290(9) Uani 1 1 d . . . . .
H18A H 0.7407 -0.1211 0.1351 0.044 Uiso 1 1 calc R U . . .
H18B H 0.6348 -0.0390 0.0937 0.044 Uiso 1 1 calc R U . . .
H18C H 0.6007 -0.1617 0.0858 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5567(4) 0.1513(3) 0.16163(16) 0.0188(8) Uani 1 1 d . . . . .
C20 C 0.6920(5) 0.1447(3) 0.15070(17) 0.0236(8) Uani 1 1 d . . . . .
H20 H 0.6896 0.1413 0.1140 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8292(5) 0.1429(3) 0.19098(18) 0.0248(9) Uani 1 1 d . . . . .
H21 H 0.9197 0.1372 0.1823 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8334(4) 0.1495(3) 0.24374(17) 0.0225(8) Uani 1 1 d . . . . .
C23 C 0.7032(4) 0.1588(3) 0.25643(16) 0.0213(8) Uani 1 1 d . . . . .
H23 H 0.7065 0.1642 0.2931 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5661(4) 0.1601(3) 0.21484(16) 0.0203(8) Uani 1 1 d . . . . .
H24 H 0.4760 0.1674 0.2237 0.024 Uiso 1 1 calc R 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
Pd1 C19 1.994(3) . ?
Pd1 P1 2.3260(10) . ?
Pd1 P2 2.3393(9) . ?
Pd1 Br1 2.4753(5) . ?
S1 F2 1.552(3) . ?
S1 F4 1.553(3) . ?
S1 F1 1.561(3) . ?
S1 F3 1.572(3) . ?
S1 F5 1.575(3) . ?
S1 C22 1.789(4) . ?
P1 C4 1.834(4) . ?
P1 C1 1.836(4) . ?
P1 C7 1.844(4) . ?
P2 C10 1.827(4) . ?
P2 C13 1.840(4) . ?
P2 C16 1.841(4) . ?
C1 C2 1.517(6) . ?
C1 C3 1.518(6) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.499(6) . ?
C4 C5 1.518(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.513(5) . ?
C7 C9 1.518(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(5) . ?
C10 C12 1.519(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.513(5) . ?
C13 C15 1.514(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.507(5) . ?
C16 C18 1.517(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.366(6) . ?
C19 C20 1.391(6) . ?
C20 C21 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(6) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
C19 Pd1 P1 91.35(10) . . ?
C19 Pd1 P2 89.76(10) . . ?
P1 Pd1 P2 173.09(4) . . ?
C19 Pd1 Br1 177.57(12) . . ?
P1 Pd1 Br1 89.02(3) . . ?
P2 Pd1 Br1 90.16(2) . . ?
F2 S1 F4 90.6(2) . . ?
F2 S1 F1 89.83(19) . . ?
F4 S1 F1 174.23(15) . . ?
F2 S1 F3 174.43(16) . . ?
F4 S1 F3 90.0(2) . . ?
F1 S1 F3 88.9(2) . . ?
F2 S1 F5 87.38(14) . . ?
F4 S1 F5 87.00(15) . . ?
F1 S1 F5 87.27(15) . . ?
F3 S1 F5 87.13(15) . . ?
F2 S1 C22 92.75(16) . . ?
F4 S1 C22 92.97(17) . . ?
F1 S1 C22 92.75(17) . . ?
F3 S1 C22 92.74(17) . . ?
F5 S1 C22 179.9(2) . . ?
C4 P1 C1 103.90(19) . . ?
C4 P1 C7 108.9(2) . . ?
C1 P1 C7 102.48(19) . . ?
C4 P1 Pd1 112.86(14) . . ?
C1 P1 Pd1 111.22(14) . . ?
C7 P1 Pd1 116.30(13) . . ?
C10 P2 C13 102.44(17) . . ?
C10 P2 C16 108.90(17) . . ?
C13 P2 C16 103.92(17) . . ?
C10 P2 Pd1 114.07(13) . . ?
C13 P2 Pd1 110.12(13) . . ?
C16 P2 Pd1 116.06(12) . . ?
C2 C1 C3 109.4(4) . . ?
C2 C1 P1 110.1(3) . . ?
C3 C1 P1 114.8(3) . . ?
C2 C1 H1 107.4 . . ?
C3 C1 H1 107.4 . . ?
P1 C1 H1 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 112.3(4) . . ?
C6 C4 P1 116.8(3) . . ?
C5 C4 P1 112.6(3) . . ?
C6 C4 H4 104.5 . . ?
C5 C4 H4 104.5 . . ?
P1 C4 H4 104.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.5(3) . . ?
C8 C7 P1 117.0(3) . . ?
C9 C7 P1 111.8(3) . . ?
C8 C7 H7 105.9 . . ?
C9 C7 H7 105.9 . . ?
P1 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.5(3) . . ?
C11 C10 P2 116.8(3) . . ?
C12 C10 P2 114.2(3) . . ?
C11 C10 H10 104.6 . . ?
C12 C10 H10 104.6 . . ?
P2 C10 H10 104.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.4(3) . . ?
C14 C13 P2 111.3(3) . . ?
C15 C13 P2 113.1(3) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
P2 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.9(3) . . ?
C17 C16 P2 116.5(3) . . ?
C18 C16 P2 111.1(3) . . ?
C17 C16 H16 106.2 . . ?
C18 C16 H16 106.2 . . ?
P2 C16 H16 106.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 116.6(3) . . ?
C24 C19 Pd1 122.8(3) . . ?
C20 C19 Pd1 120.6(3) . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 S1 119.8(3) . . ?
C23 C22 S1 119.6(3) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 122.1(4) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?

_refine_diff_density_max         1.016
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Complex_9
_database_code_depnum_ccdc_archive 'CCDC 1439134'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 F10 S2'
_chemical_formula_weight         406.30

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.1389(18)
_cell_length_b                   8.7547(12)
_cell_length_c                   13.5608(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.440(5)
_cell_angle_gamma                90.00
_cell_volume                     1417.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      34.98

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'Bruker APEX2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33804
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         35.04
_reflns_number_total             6217
_reflns_number_gt                5049
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.4039P] 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_extinction_coef       ?
_refine_ls_number_reflns         6217
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37522(9) 0.21383(12) 0.62653(8) 0.01452(17) Uani 1 1 d . . .
C2 C 0.26803(9) 0.26736(13) 0.62968(8) 0.01773(19) Uani 1 1 d . . .
H2 H 0.2351 0.2513 0.6873 0.021 Uiso 1 1 calc R . .
C3 C 0.21009(9) 0.34492(13) 0.54678(9) 0.0189(2) Uani 1 1 d . . .
H3 H 0.1366 0.3817 0.5473 0.023 Uiso 1 1 calc R . .
C4 C 0.25921(9) 0.36893(12) 0.46322(8) 0.01659(19) Uani 1 1 d . . .
H4 H 0.2188 0.4221 0.4070 0.020 Uiso 1 1 calc R . .
C5 C 0.36722(8) 0.31591(11) 0.46073(8) 0.01381(17) Uani 1 1 d . . .
C6 C 0.42562(9) 0.23634(12) 0.54365(8) 0.01429(17) Uani 1 1 d . . .
H6 H 0.4988 0.1983 0.5431 0.017 Uiso 1 1 calc R . .
C7 C 0.42034(8) 0.34417(11) 0.37217(8) 0.01349(17) Uani 1 1 d . . .
C8 C 0.35535(9) 0.34446(12) 0.27569(8) 0.01508(18) Uani 1 1 d . . .
H8 H 0.2770 0.3266 0.2664 0.018 Uiso 1 1 calc R . .
C9 C 0.40651(9) 0.37102(12) 0.19380(8) 0.01556(18) Uani 1 1 d . . .
C10 C 0.52106(10) 0.39779(13) 0.20453(9) 0.0187(2) Uani 1 1 d . . .
H10 H 0.5547 0.4164 0.1476 0.022 Uiso 1 1 calc R . .
C11 C 0.58507(9) 0.39660(13) 0.30038(9) 0.0187(2) Uani 1 1 d . . .
H11 H 0.6635 0.4137 0.3092 0.022 Uiso 1 1 calc R . .
C12 C 0.53563(9) 0.37070(12) 0.38362(8) 0.01592(18) Uani 1 1 d . . .
H12 H 0.5804 0.3710 0.4488 0.019 Uiso 1 1 calc R . .
F1 F 0.51606(6) 0.02052(10) 0.82730(6) 0.02761(17) Uani 1 1 d . . .
F2 F 0.56003(6) 0.21222(9) 0.73638(6) 0.02606(16) Uani 1 1 d . . .
F3 F 0.40914(7) 0.22415(9) 0.81012(5) 0.02723(16) Uani 1 1 d . . .
F5 F 0.49742(7) -0.00941(9) 0.66466(6) 0.02499(15) Uani 1 1 d . . .
F4 F 0.34618(6) 0.00314(9) 0.73799(6) 0.02495(15) Uani 1 1 d . . .
F6 F 0.24821(8) 0.36671(11) -0.03945(6) 0.0357(2) Uani 1 1 d . . .
F7 F 0.38571(8) 0.51258(11) 0.03572(6) 0.0345(2) Uani 1 1 d . . .
F8 F 0.23112(7) 0.47857(10) 0.10203(6) 0.02939(17) Uani 1 1 d . . .
F9 F 0.25168(7) 0.22544(9) 0.09471(6) 0.02944(17) Uani 1 1 d . . .
F10 F 0.40710(8) 0.25833(12) 0.02879(6) 0.0354(2) Uani 1 1 d . . .
S1 S 0.45037(2) 0.11148(3) 0.73320(2) 0.01700(6) Uani 1 1 d . . .
S2 S 0.32234(3) 0.36912(3) 0.06975(2) 0.02097(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.3876(14) . ?
C1 C2 1.3909(15) . ?
C1 S1 1.8026(11) . ?
C2 C3 1.3903(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3886(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3971(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.4012(15) . ?
C5 C7 1.4832(14) . ?
C6 H6 0.9500 . ?
C7 C12 1.3992(15) . ?
C7 C8 1.4000(15) . ?
C8 C9 1.3867(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3916(16) . ?
C9 S2 1.8032(11) . ?
C10 C11 1.3882(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3897(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
F1 S1 1.5904(8) . ?
F2 S1 1.5909(8) . ?
F3 S1 1.5814(8) . ?
F5 S1 1.5820(8) . ?
F4 S1 1.5915(8) . ?
F6 S2 1.5874(9) . ?
F7 S2 1.5845(9) . ?
F8 S2 1.5847(8) . ?
F9 S2 1.5930(8) . ?
F10 S2 1.5859(9) . ?

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
C6 C1 C2 121.95(10) . . ?
C6 C1 S1 119.16(8) . . ?
C2 C1 S1 118.89(8) . . ?
C1 C2 C3 118.60(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.31(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.86(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.10(9) . . ?
C4 C5 C7 120.78(9) . . ?
C6 C5 C7 120.12(9) . . ?
C1 C6 C5 119.17(9) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C12 C7 C8 119.10(9) . . ?
C12 C7 C5 120.71(9) . . ?
C8 C7 C5 120.19(9) . . ?
C9 C8 C7 119.37(10) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.91(10) . . ?
C8 C9 S2 119.03(8) . . ?
C10 C9 S2 119.06(8) . . ?
C11 C10 C9 118.41(10) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.73(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.49(10) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
F3 S1 F5 174.86(4) . . ?
F3 S1 F1 87.46(5) . . ?
F5 S1 F1 87.40(4) . . ?
F3 S1 F2 89.98(5) . . ?
F5 S1 F2 89.85(5) . . ?
F1 S1 F2 87.73(4) . . ?
F3 S1 F4 89.77(5) . . ?
F5 S1 F4 89.97(4) . . ?
F1 S1 F4 87.45(4) . . ?
F2 S1 F4 175.18(4) . . ?
F3 S1 C1 92.56(5) . . ?
F5 S1 C1 92.59(4) . . ?
F1 S1 C1 179.67(5) . . ?
F2 S1 C1 92.60(4) . . ?
F4 S1 C1 92.21(4) . . ?
F7 S2 F8 90.09(5) . . ?
F7 S2 F10 90.15(6) . . ?
F8 S2 F10 175.32(5) . . ?
F7 S2 F6 87.82(5) . . ?
F8 S2 F6 87.67(5) . . ?
F10 S2 F6 87.66(5) . . ?
F7 S2 F9 175.04(5) . . ?
F8 S2 F9 89.35(5) . . ?
F10 S2 F9 90.00(5) . . ?
F6 S2 F9 87.23(5) . . ?
F7 S2 C9 92.38(5) . . ?
F8 S2 C9 92.46(5) . . ?
F10 S2 C9 92.20(5) . . ?
F6 S2 C9 179.77(5) . . ?
F9 S2 C9 92.57(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
C6 C1 C2 C3 0.33(17) . . . . ?
S1 C1 C2 C3 -179.38(8) . . . . ?
C1 C2 C3 C4 -0.49(17) . . . . ?
C2 C3 C4 C5 0.03(17) . . . . ?
C3 C4 C5 C6 0.60(16) . . . . ?
C3 C4 C5 C7 -178.86(10) . . . . ?
C2 C1 C6 C5 0.29(16) . . . . ?
S1 C1 C6 C5 180.00(8) . . . . ?
C4 C5 C6 C1 -0.75(15) . . . . ?
C7 C5 C6 C1 178.71(9) . . . . ?
C4 C5 C7 C12 144.99(10) . . . . ?
C6 C5 C7 C12 -34.46(14) . . . . ?
C4 C5 C7 C8 -35.07(14) . . . . ?
C6 C5 C7 C8 145.48(10) . . . . ?
C12 C7 C8 C9 -0.03(15) . . . . ?
C5 C7 C8 C9 -179.97(9) . . . . ?
C7 C8 C9 C10 -0.10(16) . . . . ?
C7 C8 C9 S2 179.34(8) . . . . ?
C8 C9 C10 C11 0.41(17) . . . . ?
S2 C9 C10 C11 -179.03(8) . . . . ?
C9 C10 C11 C12 -0.60(17) . . . . ?
C10 C11 C12 C7 0.48(17) . . . . ?
C8 C7 C12 C11 -0.16(15) . . . . ?
C5 C7 C12 C11 179.78(10) . . . . ?
C6 C1 S1 F3 139.43(9) . . . . ?
C2 C1 S1 F3 -40.85(9) . . . . ?
C6 C1 S1 F5 -40.63(9) . . . . ?
C2 C1 S1 F5 139.09(9) . . . . ?
C6 C1 S1 F1 -128(9) . . . . ?
C2 C1 S1 F1 52(9) . . . . ?
C6 C1 S1 F2 49.34(9) . . . . ?
C2 C1 S1 F2 -130.95(9) . . . . ?
C6 C1 S1 F4 -130.70(9) . . . . ?
C2 C1 S1 F4 49.01(9) . . . . ?
C8 C9 S2 F7 138.82(9) . . . . ?
C10 C9 S2 F7 -41.72(9) . . . . ?
C8 C9 S2 F8 48.63(9) . . . . ?
C10 C9 S2 F8 -131.91(9) . . . . ?
C8 C9 S2 F10 -130.93(9) . . . . ?
C10 C9 S2 F10 48.52(10) . . . . ?
C8 C9 S2 F6 -75(12) . . . . ?
C10 C9 S2 F6 105(12) . . . . ?
C8 C9 S2 F9 -40.83(9) . . . . ?
C10 C9 S2 F9 138.62(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_mo_l15_cb1_177_0m_a_complex11
_database_code_depnum_ccdc_archive 'CCDC 1439135'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H45 F11 P2 Pd S2'
_chemical_formula_sum            'C24 H45 F11 P2 Pd S2'
_chemical_formula_weight         775.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.779(2)
_cell_length_b                   12.164(3)
_cell_length_c                   12.241(3)
_cell_angle_alpha                80.079(8)
_cell_angle_beta                 89.555(7)
_cell_angle_gamma                88.284(8)
_cell_volume                     1580.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8835
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker APEX2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76927
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         30.097
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9266
_reflns_number_gt                8632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0336P)²+2.2285P] 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         9266
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.55757(2) 0.20111(2) 0.21589(2) 0.01374(4) Uani 1 1 d . . . . .
F1 F 0.74957(14) 0.61104(11) 0.22688(13) 0.0363(3) Uani 1 1 d . . . . .
P1 P 0.71969(4) 0.10720(4) 0.14071(4) 0.01503(8) Uani 1 1 d . . . . .
C1 C 0.67194(15) 0.27708(14) 0.30341(14) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.70000(15) 0.22732(14) 0.41323(14) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.6623 0.1594 0.4445 0.019 Uiso 1 1 calc R U . . .
P2 P 0.37392(4) 0.28582(4) 0.26810(4) 0.01831(9) Uani 1 1 d . . . . .
F2 F 0.90743(13) 0.51830(12) 0.15831(10) 0.0322(3) Uani 1 1 d . . . . .
C3 C 0.78191(16) 0.27582(15) 0.47688(14) 0.0158(3) Uani 1 1 d . . . . .
F3 F 1.01291(12) 0.51207(11) 0.31779(11) 0.0312(3) Uani 1 1 d . . . . .
S004 S 0.81758(4) 0.20696(4) 0.61632(3) 0.01748(8) Uani 1 1 d . . . . .
F4 F 0.85526(14) 0.60476(11) 0.38535(12) 0.0350(3) Uani 1 1 d . . . . .
C4 C 0.83834(17) 0.37593(15) 0.43684(15) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.8939 0.4087 0.4809 0.022 Uiso 1 1 calc R U . . .
S5 S 0.87864(5) 0.55697(4) 0.27368(4) 0.02516(10) Uani 1 1 d . . . . .
F5 F 0.94009(15) 0.67147(11) 0.22453(12) 0.0389(3) Uani 1 1 d . . . . .
C5 C 0.80922(17) 0.42553(15) 0.32892(15) 0.0186(3) Uani 1 1 d . . . . .
F6 F 0.83902(12) 0.08941(10) 0.57771(10) 0.0246(2) Uani 1 1 d . . . . .
C6 C 0.72886(16) 0.37813(15) 0.26242(15) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.7126 0.4147 0.1887 0.021 Uiso 1 1 calc R U . . .
F7 F 0.67621(11) 0.17902(12) 0.64238(10) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.67108(18) -0.03577(15) 0.13339(15) 0.0202(3) Uani 1 1 d . . . . .
H7 H 0.5967 -0.0256 0.0840 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6249(2) -0.09949(17) 0.24460(17) 0.0264(4) Uani 1 1 d . . . . .
H8A H 0.5841 -0.1673 0.2325 0.040 Uiso 1 1 calc R U . . .
H8B H 0.5657 -0.0520 0.2777 0.040 Uiso 1 1 calc R U . . .
H8C H 0.6955 -0.1199 0.2947 0.040 Uiso 1 1 calc R U . . .
F8 F 0.79925(11) 0.31953(11) 0.66481(10) 0.0253(2) Uani 1 1 d . . . . .
C9 C 0.7640(2) -0.10638(18) 0.07780(19) 0.0292(4) Uani 1 1 d . . . . .
H9A H 0.7249 -0.1749 0.0657 0.044 Uiso 1 1 calc R U . . .
H9B H 0.8367 -0.1256 0.1257 0.044 Uiso 1 1 calc R U . . .
H9C H 0.7901 -0.0638 0.0064 0.044 Uiso 1 1 calc R U . . .
F9 F 0.96145(10) 0.22958(10) 0.59964(9) 0.0217(2) Uani 1 1 d . . . . .
C10 C 0.87495(16) 0.10633(17) 0.20540(15) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.8842 0.1826 0.2239 0.024 Uiso 1 1 calc R U . . .
F10 F 0.84940(12) 0.14619(11) 0.73849(9) 0.0271(3) Uani 1 1 d . . . . .
C11 C 0.88123(18) 0.02540(18) 0.31600(16) 0.0242(4) Uani 1 1 d . . . . .
H11A H 0.8870 -0.0515 0.3020 0.036 Uiso 1 1 calc R U . . .
H11B H 0.8063 0.0354 0.3595 0.036 Uiso 1 1 calc R U . . .
H11C H 0.9545 0.0405 0.3574 0.036 Uiso 1 1 calc R U . . .
F11 F 0.43731(11) 0.11650(11) 0.13516(10) 0.0251(2) Uani 1 1 d . . . . .
C12 C 0.98716(19) 0.0865(2) 0.13257(18) 0.0305(4) Uani 1 1 d . . . . .
H12A H 0.9829 0.0123 0.1121 0.046 Uiso 1 1 calc R U . . .
H12B H 1.0638 0.0910 0.1738 0.046 Uiso 1 1 calc R U . . .
H12C H 0.9864 0.1434 0.0653 0.046 Uiso 1 1 calc R U . . .
C13 C 0.74385(17) 0.17181(16) -0.00574(15) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.8155 0.1319 -0.0356 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7766(2) 0.29474(17) -0.01277(17) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.8000 0.3259 -0.0891 0.040 Uiso 1 1 calc R U . . .
H14B H 0.8463 0.3001 0.0368 0.040 Uiso 1 1 calc R U . . .
H14C H 0.7046 0.3368 0.0095 0.040 Uiso 1 1 calc R U . . .
C15 C 0.62898(19) 0.16091(18) -0.07642(16) 0.0241(4) Uani 1 1 d . . . . .
H15A H 0.6354 0.2112 -0.1478 0.036 Uiso 1 1 calc R U . . .
H15B H 0.5541 0.1808 -0.0374 0.036 Uiso 1 1 calc R U . . .
H15C H 0.6242 0.0838 -0.0891 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2849(2) 0.3221(2) 0.1351(2) 0.0377(5) Uani 1 1 d . . . . .
H16 H 0.2668 0.2492 0.1122 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3675(2) 0.3838(2) 0.0431(2) 0.0386(6) Uani 1 1 d . . . . .
H17A H 0.4431 0.3387 0.0361 0.058 Uiso 1 1 calc R U . . .
H17B H 0.3897 0.4559 0.0617 0.058 Uiso 1 1 calc R U . . .
H17C H 0.3223 0.3961 -0.0274 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1614(3) 0.3818(3) 0.1393(3) 0.0454(6) Uani 1 1 d . . . . .
H18A H 0.1232 0.3938 0.0656 0.068 Uiso 1 1 calc R U . . .
H18B H 0.1732 0.4541 0.1622 0.068 Uiso 1 1 calc R U . . .
H18C H 0.1072 0.3366 0.1926 0.068 Uiso 1 1 calc R U . . .
C19 C 0.28602(17) 0.17143(16) 0.35075(15) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.2579 0.1238 0.2973 0.024 Uiso 1 1 calc R U . . .
C20 C 0.37331(19) 0.09712(17) 0.43251(16) 0.0237(4) Uani 1 1 d . . . . .
H20A H 0.4402 0.0659 0.3914 0.035 Uiso 1 1 calc R U . . .
H20B H 0.3266 0.0362 0.4751 0.035 Uiso 1 1 calc R U . . .
H20C H 0.4090 0.1418 0.4832 0.035 Uiso 1 1 calc R U . . .
C21 C 0.16860(19) 0.2058(2) 0.40998(19) 0.0297(4) Uani 1 1 d . . . . .
H21A H 0.1141 0.2526 0.3562 0.045 Uiso 1 1 calc R U . . .
H21B H 0.1919 0.2479 0.4678 0.045 Uiso 1 1 calc R U . . .
H21C H 0.1249 0.1389 0.4438 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3600(2) 0.40493(17) 0.3430(2) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.2695 0.4232 0.3501 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4143(2) 0.3789(2) 0.4607(2) 0.0343(5) Uani 1 1 d . . . . .
H23A H 0.5039 0.3639 0.4564 0.051 Uiso 1 1 calc R U . . .
H23B H 0.3746 0.3131 0.5025 0.051 Uiso 1 1 calc R U . . .
H23C H 0.3990 0.4430 0.4982 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4205(2) 0.50898(19) 0.2765(3) 0.0422(6) Uani 1 1 d . . . . .
H24A H 0.5062 0.4901 0.2579 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4201 0.5685 0.3212 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3736 0.5344 0.2081 0.063 Uiso 1 1 calc R 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
Pd1 C1 1.9879(17) . ?
Pd1 F11 2.0412(12) . ?
Pd1 P1 2.3288(6) . ?
Pd1 P2 2.3397(6) . ?
F1 S5 1.5887(15) . ?
P1 C7 1.8483(19) . ?
P1 C13 1.8491(19) . ?
P1 C10 1.8560(19) . ?
C1 C6 1.403(2) . ?
C1 C2 1.407(2) . ?
C2 C3 1.391(2) . ?
C2 H2 0.9500 . ?
P2 C22 1.845(2) . ?
P2 C19 1.8537(19) . ?
P2 C16 1.875(2) . ?
F2 S5 1.5890(15) . ?
C3 C4 1.388(2) . ?
C3 S004 1.8059(18) . ?
F3 S5 1.5962(14) . ?
S004 F10 1.5850(12) . ?
S004 F9 1.5886(12) . ?
S004 F7 1.5891(13) . ?
S004 F8 1.5902(13) . ?
S004 F6 1.5914(13) . ?
F4 S5 1.5906(15) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
S5 F5 1.5815(14) . ?
S5 C5 1.8068(19) . ?
C5 C6 1.396(2) . ?
C6 H6 0.9500 . ?
C7 C9 1.531(3) . ?
C7 C8 1.533(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.535(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.535(3) . ?
C13 C15 1.538(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.503(4) . ?
C16 C17 1.536(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.535(3) . ?
C19 C21 1.537(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.537(4) . ?
C22 C24 1.541(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C1 Pd1 F11 176.35(6) . . ?
C1 Pd1 P1 92.88(5) . . ?
F11 Pd1 P1 88.03(4) . . ?
C1 Pd1 P2 96.65(5) . . ?
F11 Pd1 P2 82.60(4) . . ?
P1 Pd1 P2 170.212(17) . . ?
C7 P1 C13 104.16(9) . . ?
C7 P1 C10 111.52(9) . . ?
C13 P1 C10 104.58(9) . . ?
C7 P1 Pd1 108.65(6) . . ?
C13 P1 Pd1 109.55(6) . . ?
C10 P1 Pd1 117.49(6) . . ?
C6 C1 C2 116.83(16) . . ?
C6 C1 Pd1 124.13(13) . . ?
C2 C1 Pd1 119.03(13) . . ?
C3 C2 C1 121.17(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C22 P2 C19 106.23(10) . . ?
C22 P2 C16 108.42(12) . . ?
C19 P2 C16 104.21(10) . . ?
C22 P2 Pd1 126.92(7) . . ?
C19 P2 Pd1 105.35(6) . . ?
C16 P2 Pd1 103.68(8) . . ?
C4 C3 C2 122.26(16) . . ?
C4 C3 S004 118.30(13) . . ?
C2 C3 S004 119.44(13) . . ?
F10 S004 F9 87.59(7) . . ?
F10 S004 F7 87.94(7) . . ?
F9 S004 F7 175.52(7) . . ?
F10 S004 F8 87.66(7) . . ?
F9 S004 F8 90.03(7) . . ?
F7 S004 F8 90.05(7) . . ?
F10 S004 F6 87.67(7) . . ?
F9 S004 F6 89.58(7) . . ?
F7 S004 F6 89.98(7) . . ?
F8 S004 F6 175.33(7) . . ?
F10 S004 C3 179.73(8) . . ?
F9 S004 C3 92.23(7) . . ?
F7 S004 C3 92.24(7) . . ?
F8 S004 C3 92.53(7) . . ?
F6 S004 C3 92.13(7) . . ?
C3 C4 C5 116.42(16) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
F5 S5 F1 87.90(8) . . ?
F5 S5 F2 87.61(8) . . ?
F1 S5 F2 90.14(8) . . ?
F5 S5 F4 87.78(8) . . ?
F1 S5 F4 89.89(9) . . ?
F2 S5 F4 175.39(7) . . ?
F5 S5 F3 87.62(8) . . ?
F1 S5 F3 175.49(8) . . ?
F2 S5 F3 90.17(8) . . ?
F4 S5 F3 89.43(8) . . ?
F5 S5 C5 179.48(10) . . ?
F1 S5 C5 92.31(8) . . ?
F2 S5 C5 91.91(8) . . ?
F4 S5 C5 92.70(8) . . ?
F3 S5 C5 92.18(8) . . ?
C4 C5 C6 122.69(16) . . ?
C4 C5 S5 118.09(14) . . ?
C6 C5 S5 119.22(14) . . ?
C5 C6 C1 120.63(16) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C9 C7 C8 111.67(17) . . ?
C9 C7 P1 115.32(14) . . ?
C8 C7 P1 113.36(13) . . ?
C9 C7 H7 105.1 . . ?
C8 C7 H7 105.1 . . ?
P1 C7 H7 105.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 110.32(16) . . ?
C11 C10 P1 111.20(13) . . ?
C12 C10 P1 116.54(14) . . ?
C11 C10 H10 106.0 . . ?
C12 C10 H10 106.0 . . ?
P1 C10 H10 106.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.87(17) . . ?
C14 C13 P1 109.83(13) . . ?
C15 C13 P1 111.31(13) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
P1 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.1(2) . . ?
C18 C16 P2 117.3(2) . . ?
C17 C16 P2 110.40(16) . . ?
C18 C16 H16 105.7 . . ?
C17 C16 H16 105.7 . . ?
P2 C16 H16 105.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.93(16) . . ?
C20 C19 P2 109.89(13) . . ?
C21 C19 P2 116.60(15) . . ?
C20 C19 H19 106.2 . . ?
C21 C19 H19 106.2 . . ?
P2 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.1(2) . . ?
C23 C22 P2 113.09(15) . . ?
C24 C22 P2 110.91(17) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
P2 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         2.675
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_l15_cb1_142_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1439136'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H6 F20 S4, 0.5(C12 H24 B2 O4)'
_chemical_formula_sum            'C18 H18 B F20 O2 S4'
_chemical_formula_weight         785.37

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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   9.9552(9)
_cell_length_b                   11.1590(9)
_cell_length_c                   13.6383(11)
_cell_angle_alpha                73.775(3)
_cell_angle_beta                 71.961(3)
_cell_angle_gamma                76.711(3)
_cell_volume                     1366.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      29.15

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62428
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7382
_reflns_number_gt                6460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0336P)²+0.8158P] 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         7382
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
S1 S 0.19076(3) 0.06198(3) 0.63905(2) 0.01395(7) Uani 1 1 d . . . . .
F1 F 0.11709(10) 0.00494(8) 0.75851(6) 0.02205(18) Uani 1 1 d . . . . .
O1 O 0.62926(10) 0.37238(9) 0.07428(7) 0.01566(18) Uani 1 1 d . . . . .
C1 C 0.27514(13) 0.12912(12) 0.50266(10) 0.0130(2) Uani 1 1 d . . . . .
B1 B 0.58188(15) 0.45349(14) -0.00813(11) 0.0132(3) Uani 1 1 d . . . . .
S2 S 0.26495(4) 0.11235(3) 0.21303(3) 0.01647(7) Uani 1 1 d . . . . .
F2 F 0.33894(9) 0.02786(8) 0.66935(7) 0.02101(17) Uani 1 1 d . . . . .
O2 O 0.67897(10) 0.45301(9) -0.10437(7) 0.01487(18) Uani 1 1 d . . . . .
C2 C 0.24158(14) 0.09832(12) 0.42246(10) 0.0142(2) Uani 1 1 d . . . . .
H2 H 0.1772 0.0405 0.4378 0.017 Uiso 1 1 calc R U . . .
S3 S 0.84409(3) 0.38550(3) 0.47810(3) 0.01372(7) Uani 1 1 d . . . . .
F3 F 0.21473(10) -0.07486(7) 0.61696(7) 0.02137(18) Uani 1 1 d . . . . .
C3 C 0.30520(14) 0.15481(12) 0.31861(10) 0.0136(2) Uani 1 1 d . . . . .
S4 S 0.59208(3) 0.71593(3) 0.17791(3) 0.01449(7) Uani 1 1 d . . . . .
F4 F 0.03843(8) 0.09086(8) 0.61693(7) 0.02018(17) Uani 1 1 d . . . . .
C4 C 0.39777(14) 0.24159(12) 0.29433(10) 0.0142(2) Uani 1 1 d . . . . .
H4 H 0.4383 0.2803 0.2228 0.017 Uiso 1 1 calc R U . . .
F5 F 0.16216(9) 0.19473(7) 0.66964(6) 0.01944(17) Uani 1 1 d . . . . .
C5 C 0.43026(13) 0.27091(12) 0.37665(10) 0.0127(2) Uani 1 1 d . . . . .
F6 F 0.22883(10) 0.07497(9) 0.12166(7) 0.0273(2) Uani 1 1 d . . . . .
C6 C 0.36887(14) 0.21336(12) 0.48148(10) 0.0136(2) Uani 1 1 d . . . . .
H6 H 0.3913 0.2319 0.5379 0.016 Uiso 1 1 calc R U . . .
F7 F 0.42876(9) 0.08110(9) 0.15609(7) 0.0266(2) Uani 1 1 d . . . . .
C7 C 0.71466(13) 0.42326(12) 0.40145(10) 0.0130(2) Uani 1 1 d . . . . .
F8 F 0.26154(11) 0.25209(8) 0.14456(7) 0.02629(19) Uani 1 1 d . . . . .
C8 C 0.62638(13) 0.33640(12) 0.41676(10) 0.0136(2) Uani 1 1 d . . . . .
H8 H 0.6329 0.2590 0.4679 0.016 Uiso 1 1 calc R U . . .
F9 F 0.09816(9) 0.14129(9) 0.26485(7) 0.02521(19) Uani 1 1 d . . . . .
C9 C 0.52770(13) 0.36323(12) 0.35656(10) 0.0130(2) Uani 1 1 d . . . . .
F10 F 0.26566(10) -0.03098(8) 0.27532(7) 0.02482(19) Uani 1 1 d . . . . .
C10 C 0.51882(13) 0.47791(12) 0.28155(10) 0.0132(2) Uani 1 1 d . . . . .
H10 H 0.4534 0.4968 0.2393 0.016 Uiso 1 1 calc R U . . .
F11 F 0.95689(9) 0.35330(8) 0.54486(7) 0.02074(17) Uani 1 1 d . . . . .
C11 C 0.60733(13) 0.56365(11) 0.26992(10) 0.0127(2) Uani 1 1 d . . . . .
F12 F 0.89693(9) 0.24917(8) 0.45363(7) 0.02260(18) Uani 1 1 d . . . . .
C12 C 0.70671(14) 0.53818(12) 0.32874(10) 0.0142(2) Uani 1 1 d . . . . .
H12 H 0.7670 0.5975 0.3194 0.017 Uiso 1 1 calc R U . . .
F13 F 0.73227(9) 0.32922(9) 0.58276(6) 0.02304(18) Uani 1 1 d . . . . .
C13 C 0.76666(14) 0.29877(12) 0.03045(11) 0.0150(2) Uani 1 1 d . . . . .
F14 F 0.79820(9) 0.51976(8) 0.50732(7) 0.02269(18) Uani 1 1 d . . . . .
C14 C 0.81485(13) 0.37950(13) -0.08506(10) 0.0149(2) Uani 1 1 d . . . . .
F15 F 0.96418(9) 0.43935(9) 0.37807(7) 0.02301(18) Uani 1 1 d . . . . .
C15 C 0.86434(16) 0.28663(14) 0.10043(12) 0.0223(3) Uani 1 1 d . . . . .
H15A H 0.9591 0.2423 0.0706 0.033 Uiso 1 1 calc R U . . .
H15B H 0.8239 0.2387 0.1718 0.033 Uiso 1 1 calc R U . . .
H15C H 0.8729 0.3710 0.1039 0.033 Uiso 1 1 calc R U . . .
F16 F 0.57920(9) 0.84849(8) 0.09833(7) 0.02227(18) Uani 1 1 d . . . . .
C16 C 0.73589(16) 0.16933(13) 0.03527(13) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.6704 0.1790 -0.0082 0.034 Uiso 1 1 calc R U . . .
H16B H 0.6920 0.1297 0.1087 0.034 Uiso 1 1 calc R U . . .
H16C H 0.8255 0.1160 0.0084 0.034 Uiso 1 1 calc R U . . .
F17 F 0.42443(9) 0.72609(8) 0.20374(7) 0.02016(17) Uani 1 1 d . . . . .
C17 C 0.90755(14) 0.47573(13) -0.09489(11) 0.0187(3) Uani 1 1 d . . . . .
H17A H 0.9213 0.5317 -0.1657 0.028 Uiso 1 1 calc R U . . .
H17B H 1.0007 0.4315 -0.0839 0.028 Uiso 1 1 calc R U . . .
H17C H 0.8603 0.5259 -0.0415 0.028 Uiso 1 1 calc R U . . .
F18 F 0.61190(10) 0.65212(8) 0.08326(6) 0.02278(18) Uani 1 1 d . . . . .
C18 C 0.88523(15) 0.30333(14) -0.16921(12) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.9075 0.3609 -0.2390 0.033 Uiso 1 1 calc R U . . .
H18B H 0.8199 0.2489 -0.1680 0.033 Uiso 1 1 calc R U . . .
H18C H 0.9737 0.2510 -0.1550 0.033 Uiso 1 1 calc R U . . .
F19 F 0.75964(9) 0.71601(8) 0.14618(8) 0.0260(2) Uani 1 1 d . . . . .
F20 F 0.57170(10) 0.78837(8) 0.26801(7) 0.02390(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 F1 1.5787(8) . ?
S1 F4 1.5807(9) . ?
S1 F2 1.5885(9) . ?
S1 F3 1.5889(8) . ?
S1 F5 1.5898(8) . ?
S1 C1 1.8083(13) . ?
O1 B1 1.3669(17) . ?
O1 C13 1.4678(15) . ?
C1 C2 1.3839(18) . ?
C1 C6 1.3865(18) . ?
B1 O2 1.3685(17) . ?
B1 B1 1.706(3) 2_665 ?
S2 F8 1.5769(9) . ?
S2 F7 1.5778(9) . ?
S2 F6 1.5789(9) . ?
S2 F9 1.5859(9) . ?
S2 F10 1.5871(9) . ?
S2 C3 1.8123(13) . ?
O2 C14 1.4703(15) . ?
C2 C3 1.3905(18) . ?
C2 H2 0.9500 . ?
S3 F11 1.5762(8) . ?
S3 F13 1.5834(9) . ?
S3 F12 1.5841(9) . ?
S3 F15 1.5854(9) . ?
S3 F14 1.5870(9) . ?
S3 C7 1.8080(13) . ?
C3 C4 1.3924(18) . ?
S4 F16 1.5762(8) . ?
S4 F17 1.5792(9) . ?
S4 F18 1.5824(9) . ?
S4 F19 1.5884(9) . ?
S4 F20 1.5905(9) . ?
S4 C11 1.8146(13) . ?
C4 C5 1.3968(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3986(18) . ?
C5 C9 1.4881(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3858(18) . ?
C7 C12 1.3876(18) . ?
C8 C9 1.3985(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4015(18) . ?
C10 C11 1.3904(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3921(18) . ?
C12 H12 0.9500 . ?
C13 C15 1.5221(19) . ?
C13 C16 1.5239(19) . ?
C13 C14 1.5688(18) . ?
C14 C18 1.5179(18) . ?
C14 C17 1.5236(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
F1 S1 F4 88.00(5) . . ?
F1 S1 F2 88.04(5) . . ?
F4 S1 F2 176.02(5) . . ?
F1 S1 F3 88.26(5) . . ?
F4 S1 F3 89.83(5) . . ?
F2 S1 F3 89.57(5) . . ?
F1 S1 F5 87.73(5) . . ?
F4 S1 F5 90.25(5) . . ?
F2 S1 F5 90.08(5) . . ?
F3 S1 F5 175.99(5) . . ?
F1 S1 C1 179.29(5) . . ?
F4 S1 C1 92.12(5) . . ?
F2 S1 C1 91.84(5) . . ?
F3 S1 C1 92.44(5) . . ?
F5 S1 C1 91.57(5) . . ?
B1 O1 C13 108.15(10) . . ?
C2 C1 C6 121.78(12) . . ?
C2 C1 S1 119.44(10) . . ?
C6 C1 S1 118.75(10) . . ?
O1 B1 O2 113.34(11) . . ?
O1 B1 B1 123.07(14) . 2_665 ?
O2 B1 B1 123.59(14) . 2_665 ?
F8 S2 F7 89.94(5) . . ?
F8 S2 F6 88.09(5) . . ?
F7 S2 F6 88.43(5) . . ?
F8 S2 F9 90.03(5) . . ?
F7 S2 F9 176.56(5) . . ?
F6 S2 F9 88.14(5) . . ?
F8 S2 F10 175.85(5) . . ?
F7 S2 F10 89.98(5) . . ?
F6 S2 F10 87.76(5) . . ?
F9 S2 F10 89.80(5) . . ?
F8 S2 C3 92.14(5) . . ?
F7 S2 C3 91.94(5) . . ?
F6 S2 C3 179.56(6) . . ?
F9 S2 C3 91.49(5) . . ?
F10 S2 C3 92.01(5) . . ?
B1 O2 C14 107.70(10) . . ?
C1 C2 C3 117.81(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
F11 S3 F13 88.06(5) . . ?
F11 S3 F12 88.25(5) . . ?
F13 S3 F12 89.86(5) . . ?
F11 S3 F15 87.86(5) . . ?
F13 S3 F15 175.91(5) . . ?
F12 S3 F15 89.94(5) . . ?
F11 S3 F14 88.01(5) . . ?
F13 S3 F14 89.83(5) . . ?
F12 S3 F14 176.26(5) . . ?
F15 S3 F14 90.10(5) . . ?
F11 S3 C7 179.72(5) . . ?
F13 S3 C7 92.04(5) . . ?
F12 S3 C7 92.02(5) . . ?
F15 S3 C7 92.04(5) . . ?
F14 S3 C7 91.72(5) . . ?
C2 C3 C4 122.04(12) . . ?
C2 C3 S2 118.10(10) . . ?
C4 C3 S2 119.86(10) . . ?
F16 S4 F17 88.00(5) . . ?
F16 S4 F18 88.21(5) . . ?
F17 S4 F18 90.20(5) . . ?
F16 S4 F19 87.67(5) . . ?
F17 S4 F19 175.67(5) . . ?
F18 S4 F19 89.85(5) . . ?
F16 S4 F20 88.23(5) . . ?
F17 S4 F20 89.79(5) . . ?
F18 S4 F20 176.44(5) . . ?
F19 S4 F20 89.89(5) . . ?
F16 S4 C11 179.70(6) . . ?
F17 S4 C11 92.15(5) . . ?
F18 S4 C11 92.05(5) . . ?
F19 S4 C11 92.17(5) . . ?
F20 S4 C11 91.51(5) . . ?
C3 C4 C5 119.07(12) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 119.55(12) . . ?
C4 C5 C9 121.97(11) . . ?
C6 C5 C9 118.47(11) . . ?
C1 C6 C5 119.73(12) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 121.82(12) . . ?
C8 C7 S3 119.04(10) . . ?
C12 C7 S3 119.14(10) . . ?
C7 C8 C9 119.69(12) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.64(11) . . ?
C8 C9 C5 118.97(11) . . ?
C10 C9 C5 121.35(11) . . ?
C11 C10 C9 118.96(12) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122.15(12) . . ?
C10 C11 S4 119.86(10) . . ?
C12 C11 S4 117.98(10) . . ?
C7 C12 C11 117.73(12) . . ?
C7 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
O1 C13 C15 107.52(11) . . ?
O1 C13 C16 106.70(11) . . ?
C15 C13 C16 110.47(11) . . ?
O1 C13 C14 102.68(10) . . ?
C15 C13 C14 114.90(11) . . ?
C16 C13 C14 113.75(11) . . ?
O2 C14 C18 108.91(11) . . ?
O2 C14 C17 106.09(10) . . ?
C18 C14 C17 109.95(11) . . ?
O2 C14 C13 102.74(10) . . ?
C18 C14 C13 114.91(11) . . ?
C17 C14 C13 113.53(11) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4

