#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4074061
loop_
_publ_author_name
'Huynh, Han Vinh'
'Jothibasu, Ramasamy'
'Koh, Lip Lin'
_publ_section_title
;
 Dipalladium Bis(μ-isopropylthiolato) Complexes with a [Pd2S2] Core
 Supported by N-Heterocyclic Carbenes
;
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6852
_journal_paper_doi               10.1021/om700867e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C94 H92 B2 F8 N10 Pd2 S2'
_chemical_formula_weight         1812.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6078(6)
_cell_length_b                   15.3151(6)
_cell_length_c                   18.8680(7)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.53
_cell_volume                     4654.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24752
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.643
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+39.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                6470
_reflns_number_total             7290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700867e-file003.cif
_cod_data_source_block           7061
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074061
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'
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 0.92044(6) 0.07735(6) -0.00930(5) 0.0371(3) Uani 1 1 d . . .
S1 S 1.0583(2) 0.0585(2) 0.05765(17) 0.0449(8) Uani 1 1 d . . .
N1 N 0.9638(6) 0.2646(7) 0.0252(5) 0.038(2) Uani 1 1 d . . .
N2 N 0.8644(6) 0.2284(7) 0.0750(5) 0.038(2) Uani 1 1 d . B .
N3 N 0.7745(6) 0.1473(6) -0.1241(5) 0.034(2) Uani 1 1 d . . .
N4 N 0.7408(6) 0.0268(7) -0.0757(5) 0.044(3) Uani 1 1 d . . .
C1 C 0.9150(7) 0.1983(7) 0.0346(6) 0.030(2) Uani 1 1 d . . .
C2 C 0.9431(7) 0.3402(8) 0.0578(6) 0.039(3) Uani 1 1 d . . .
C3 C 0.9748(9) 0.4242(10) 0.0624(7) 0.052(3) Uani 1 1 d . . .
H3 H 1.0195 0.4393 0.0424 0.062 Uiso 1 1 calc R . .
C4 C 0.9371(9) 0.4848(10) 0.0982(8) 0.056(4) Uani 1 1 d . . .
H4 H 0.9557 0.5429 0.1015 0.068 Uiso 1 1 calc R . .
C5 C 0.8725(9) 0.4615(10) 0.1292(7) 0.056(4) Uani 1 1 d . . .
H5 H 0.8484 0.5047 0.1529 0.067 Uiso 1 1 calc R . .
C6 C 0.8426(8) 0.3774(9) 0.1267(7) 0.046(3) Uani 1 1 d . . .
H6 H 0.7994 0.3621 0.1485 0.055 Uiso 1 1 calc R . .
C7 C 0.8793(7) 0.3166(9) 0.0904(6) 0.038(3) Uani 1 1 d . . .
C8 C 1.0231(7) 0.2651(9) -0.0214(6) 0.042(3) Uani 1 1 d . . .
H8A H 1.0074 0.3119 -0.0575 0.050 Uiso 1 1 calc R . .
H8B H 1.0178 0.2097 -0.0482 0.050 Uiso 1 1 calc R . .
C9 C 1.1113(7) 0.2770(8) 0.0170(6) 0.039(3) Uani 1 1 d . . .
C10 C 1.1686(9) 0.2954(10) -0.0232(8) 0.058(4) Uani 1 1 d . . .
H10 H 1.1499 0.3052 -0.0738 0.070 Uiso 1 1 calc R . .
C11 C 1.2526(9) 0.2997(11) 0.0087(9) 0.067(4) Uani 1 1 d . . .
H11 H 1.2902 0.3104 -0.0203 0.080 Uiso 1 1 calc R . .
C12 C 1.2815(8) 0.2883(10) 0.0825(9) 0.058(4) Uani 1 1 d . . .
H12 H 1.3386 0.2927 0.1042 0.069 Uiso 1 1 calc R . .
C13 C 1.2271(9) 0.2707(10) 0.1244(8) 0.057(4) Uani 1 1 d . . .
H13 H 1.2469 0.2609 0.1749 0.068 Uiso 1 1 calc R . .
C14 C 1.1421(8) 0.2672(10) 0.0924(7) 0.052(3) Uani 1 1 d . . .
H14 H 1.1048 0.2580 0.1220 0.062 Uiso 1 1 calc R . .
C15 C 0.8076(7) 0.1761(8) 0.1024(5) 0.058(4) Uani 1 1 d D . .
H15A H 0.8154 0.1149 0.0903 0.069 Uiso 1 1 calc R A 1
H15B H 0.7510 0.1927 0.0769 0.069 Uiso 1 1 calc R A 1
C16 C 0.8157(5) 0.1828(6) 0.1850(4) 0.056(5) Uani 0.50 1 d PGD B 1
C17 C 0.8977(6) 0.1878(14) 0.2252(6) 0.065(10) Uani 0.50 1 d PGD B 1
H17 H 0.9411 0.1854 0.2012 0.078 Uiso 0.50 1 calc PR B 1
C18 C 0.9155(8) 0.1962(18) 0.3007(6) 0.097(13) Uani 0.50 1 d PGD B 1
H18 H 0.9709 0.1996 0.3279 0.116 Uiso 0.50 1 calc PR B 1
C19 C 0.8512(11) 0.1997(15) 0.3361(4) 0.114(18) Uani 0.50 1 d PGD B 1
H19 H 0.8633 0.2054 0.3872 0.137 Uiso 0.50 1 calc PR B 1
C20 C 0.7693(10) 0.1947(11) 0.2959(6) 0.098(18) Uani 0.50 1 d PGD B 1
H20 H 0.7258 0.1971 0.3198 0.118 Uiso 0.50 1 calc PR B 1
C21 C 0.7515(6) 0.1863(8) 0.2203(6) 0.065(5) Uani 0.50 1 d PGD B 1
H21 H 0.6960 0.1829 0.1931 0.078 Uiso 0.50 1 calc PR B 1
C16A C 0.7990(6) 0.1694(5) 0.1732(4) 0.056(5) Uani 0.50 1 d PGD B 2
C17A C 0.8697(8) 0.1274(10) 0.2134(6) 0.105(17) Uani 0.50 1 d PGD B 2
H17A H 0.9119 0.1109 0.1908 0.126 Uiso 0.50 1 calc PR B 2
C18A C 0.8778(12) 0.1096(14) 0.2871(6) 0.14(2) Uani 0.50 1 d PGD B 2
H18A H 0.9256 0.0812 0.3143 0.167 Uiso 0.50 1 calc PR B 2
C19A C 0.8154(12) 0.1340(12) 0.3206(6) 0.103(15) Uani 0.50 1 d PGD B 2
H19A H 0.8209 0.1220 0.3704 0.124 Uiso 0.50 1 calc PR B 2
C20A C 0.7448(9) 0.1760(11) 0.2804(7) 0.080(14) Uani 0.50 1 d PGD B 2
H20A H 0.7026 0.1925 0.3030 0.096 Uiso 0.50 1 calc PR B 2
C21A C 0.7366(6) 0.1938(9) 0.2067(6) 0.065(5) Uani 0.50 1 d PGD B 2
H21A H 0.6889 0.2222 0.1795 0.078 Uiso 0.50 1 calc PR B 2
C22 C 0.8022(7) 0.0895(6) -0.0729(6) 0.030(2) Uani 1 1 d . . .
C23 C 0.6933(7) 0.1267(9) -0.1600(6) 0.041(3) Uani 1 1 d . . .
C24 C 0.6375(8) 0.1688(10) -0.2165(7) 0.054(4) Uani 1 1 d . . .
H24 H 0.6505 0.2217 -0.2363 0.065 Uiso 1 1 calc R . .
C25 C 0.5608(10) 0.1274(15) -0.2419(9) 0.083(6) Uani 1 1 d . . .
H25 H 0.5213 0.1533 -0.2805 0.100 Uiso 1 1 calc R . .
C26 C 0.5413(10) 0.0516(16) -0.2132(9) 0.092(7) Uani 1 1 d . . .
H26 H 0.4887 0.0266 -0.2322 0.110 Uiso 1 1 calc R . .
C27 C 0.5964(10) 0.0098(13) -0.1567(9) 0.072(5) Uani 1 1 d . . .
H27 H 0.5835 -0.0436 -0.1376 0.087 Uiso 1 1 calc R . .
C28 C 0.6711(8) 0.0511(10) -0.1302(7) 0.054(4) Uani 1 1 d . . .
C29 C 0.8241(7) 0.2157(8) -0.1468(6) 0.040(3) Uani 1 1 d . . .
H29A H 0.8173 0.2112 -0.1998 0.048 Uiso 1 1 calc R . .
H29B H 0.8827 0.2048 -0.1236 0.048 Uiso 1 1 calc R . .
C30 C 0.8036(8) 0.3069(8) -0.1293(6) 0.043(3) Uani 1 1 d . . .
C31 C 0.8401(9) 0.3757(10) -0.1588(9) 0.060(4) Uani 1 1 d . . .
H31 H 0.8751 0.3636 -0.1899 0.072 Uiso 1 1 calc R . .
C32 C 0.8254(12) 0.4599(12) -0.1430(11) 0.080(5) Uani 1 1 d . . .
H32 H 0.8486 0.5057 -0.1646 0.096 Uiso 1 1 calc R . .
C33 C 0.7763(12) 0.4783(11) -0.0953(12) 0.087(6) Uani 1 1 d . . .
H33 H 0.7676 0.5365 -0.0831 0.104 Uiso 1 1 calc R . .
C34 C 0.7401(12) 0.4103(12) -0.0656(9) 0.078(5) Uani 1 1 d . . .
H34 H 0.7064 0.4223 -0.0334 0.094 Uiso 1 1 calc R . .
C35 C 0.7536(8) 0.3257(9) -0.0831(7) 0.051(3) Uani 1 1 d . . .
H35 H 0.7283 0.2799 -0.0633 0.061 Uiso 1 1 calc R . .
C36 C 0.7439(10) -0.0478(10) -0.0325(10) 0.069(5) Uani 1 1 d . . .
H36A H 0.8005 -0.0710 -0.0236 0.082 Uiso 1 1 calc R . .
H36B H 0.7072 -0.0913 -0.0620 0.082 Uiso 1 1 calc R . .
C37 C 0.7223(10) -0.0436(11) 0.0395(9) 0.064(4) Uani 1 1 d . . .
C38 C 0.7683(16) -0.0864(12) 0.0979(11) 0.103(7) Uani 1 1 d . . .
H38 H 0.8133 -0.1212 0.0929 0.123 Uiso 1 1 calc R . .
C39 C 0.750(3) -0.079(2) 0.1640(19) 0.167(16) Uani 1 1 d . . .
H39 H 0.7838 -0.1065 0.2053 0.201 Uiso 1 1 calc R . .
C40 C 0.684(2) -0.035(2) 0.1702(13) 0.133(12) Uani 1 1 d . . .
H40 H 0.6694 -0.0352 0.2153 0.160 Uiso 1 1 calc R . .
C41 C 0.6362(17) 0.012(2) 0.1145(14) 0.131(10) Uani 1 1 d . . .
H41 H 0.5914 0.0459 0.1210 0.157 Uiso 1 1 calc R . .
C42 C 0.6569(12) 0.0074(15) 0.0464(9) 0.086(6) Uani 1 1 d . . .
H42 H 0.6260 0.0389 0.0061 0.103 Uiso 1 1 calc R . .
C43 C 1.0579(11) 0.0497(11) 0.1541(8) 0.067(5) Uani 1 1 d . . .
H43 H 1.0336 0.1046 0.1672 0.080 Uiso 1 1 calc R . .
C44 C 1.1455(13) 0.0446(16) 0.2018(9) 0.117(9) Uani 1 1 d . . .
H44A H 1.1436 0.0381 0.2525 0.175 Uiso 1 1 calc R . .
H44B H 1.1753 0.0977 0.1962 0.175 Uiso 1 1 calc R . .
H44C H 1.1738 -0.0052 0.1872 0.175 Uiso 1 1 calc R . .
C45 C 1.0052(14) -0.0204(16) 0.1676(10) 0.107(7) Uani 1 1 d . . .
H45A H 1.0245 -0.0754 0.1522 0.160 Uiso 1 1 calc R . .
H45B H 0.9486 -0.0099 0.1402 0.160 Uiso 1 1 calc R . .
H45C H 1.0071 -0.0229 0.2193 0.160 Uiso 1 1 calc R . .
N1S N 0.6202(15) 0.244(3) 0.007(2) 0.178(16) Uani 0.67 1 d PDU C 1
C1S C 0.475(2) 0.194(4) 0.023(3) 0.19(2) Uani 0.67 1 d PDU C 1
H1S1 H 0.4940 0.1485 0.0586 0.281 Uiso 0.67 1 calc PR C 1
H1S2 H 0.4323 0.1717 -0.0172 0.281 Uiso 0.67 1 calc PR C 1
H1S3 H 0.4536 0.2427 0.0456 0.281 Uiso 0.67 1 calc PR C 1
C2S C 0.548(2) 0.225(3) -0.006(2) 0.141(14) Uani 0.67 1 d PDU C 1
N2S N 0.570(4) 0.307(4) 0.046(3) 0.111(18) Uiso 0.33 1 d PD D 2
C4S C 0.573(9) 0.376(5) 0.078(5) 0.25(6) Uiso 0.33 1 d PD D 2
C3S C 0.570(7) 0.472(5) 0.094(6) 0.21(5) Uiso 0.33 1 d PD D 2
H3S1 H 0.6170 0.4873 0.1334 0.317 Uiso 0.33 1 calc PR D 2
H3S2 H 0.5188 0.4852 0.1081 0.317 Uiso 0.33 1 calc PR D 2
H3S3 H 0.5717 0.5050 0.0505 0.317 Uiso 0.33 1 calc PR D 2
B1 B 1.0156(13) 0.2740(18) -0.2484(12) 0.077(6) Uani 1 1 d . . .
F1 F 1.0312(12) 0.305(2) -0.1915(9) 0.32(2) Uani 1 1 d . . .
F2 F 1.0682(11) 0.2162(11) -0.2581(16) 0.237(12) Uani 1 1 d . . .
F3 F 0.9368(9) 0.2535(16) -0.2705(10) 0.195(9) Uani 1 1 d . . .
F4 F 1.026(2) 0.3256(19) -0.2959(17) 0.305(17) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Pd1 C22 91.4(4) . .
C1 Pd1 S1 174.0(3) . 3_755
C22 Pd1 S1 93.9(3) . 3_755
C1 Pd1 S1 91.6(3) . .
C22 Pd1 S1 176.4(3) . .
S1 Pd1 S1 83.10(12) 3_755 .
C43 S1 Pd1 111.2(5) . 3_755
C43 S1 Pd1 107.8(6) . .
Pd1 S1 Pd1 96.90(12) 3_755 .
C1 N1 C2 110.4(9) . .
C1 N1 C8 126.7(10) . .
C2 N1 C8 122.3(11) . .
C1 N2 C7 110.3(10) . .
C1 N2 C15 124.8(10) . .
C7 N2 C15 124.7(10) . .
C22 N3 C23 109.4(10) . .
C22 N3 C29 125.4(9) . .
C23 N3 C29 124.7(10) . .
C22 N4 C36 128.3(12) . .
C22 N4 C28 108.2(10) . .
C36 N4 C28 123.5(12) . .
N1 C1 N2 107.3(10) . .
N1 C1 Pd1 123.1(8) . .
N2 C1 Pd1 129.6(8) . .
C3 C2 N1 131.9(12) . .
C3 C2 C7 122.1(12) . .
N1 C2 C7 105.9(11) . .
C4 C3 C2 116.3(13) . .
C3 C4 C5 121.5(14) . .
C6 C5 C4 122.3(13) . .
C5 C6 C7 116.7(13) . .
C6 C7 N2 132.9(12) . .
C6 C7 C2 121.1(12) . .
N2 C7 C2 106.0(10) . .
N1 C8 C9 115.8(9) . .
C10 C9 C14 116.8(11) . .
C10 C9 C8 119.2(11) . .
C14 C9 C8 124.0(11) . .
C11 C10 C9 121.8(13) . .
C12 C11 C10 120.4(14) . .
C13 C12 C11 119.8(13) . .
C12 C13 C14 119.9(13) . .
C13 C14 C9 121.2(12) . .
C16A C15 N2 128.6(7) . .
C16A C15 C16 13.3 . .
N2 C15 C16 115.3(7) . .
C17 C16 C21 120.0 . .
C17 C16 C15 112.9(2) . .
C21 C16 C15 127.1(2) . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C19 C20 C21 120.0 . .
C20 C21 C16 120.0 . .
C15 C16A C17A 106.8(2) . .
C15 C16A C21A 133.2(2) . .
C17A C16A C21A 120.0 . .
C18A C17A C16A 120.0 . .
C17A C18A C19A 120.0 . .
C20A C19A C18A 120.0 . .
C19A C20A C21A 120.0 . .
C16A C21A C20A 120.0 . .
N3 C22 N4 108.4(10) . .
N3 C22 Pd1 127.6(8) . .
N4 C22 Pd1 123.3(8) . .
C28 C23 C24 120.6(12) . .
C28 C23 N3 108.4(11) . .
C24 C23 N3 131.0(12) . .
C23 C24 C25 115.8(15) . .
C26 C25 C24 122.5(16) . .
C25 C26 C27 121.8(15) . .
C28 C27 C26 116.0(17) . .
C27 C28 C23 123.1(14) . .
C27 C28 N4 131.2(15) . .
C23 C28 N4 105.6(11) . .
N3 C29 C30 115.5(10) . .
C35 C30 C31 118.9(13) . .
C35 C30 C29 122.9(12) . .
C31 C30 C29 118.2(12) . .
C32 C31 C30 120.6(16) . .
C31 C32 C33 120.2(18) . .
C32 C33 C34 119.5(17) . .
C35 C34 C33 120.0(18) . .
C34 C35 C30 120.8(16) . .
N4 C36 C37 121.0(13) . .
C38 C37 C42 120.3(18) . .
C38 C37 C36 120.6(18) . .
C42 C37 C36 119.0(15) . .
C37 C38 C39 120(3) . .
C40 C39 C38 120(3) . .
C39 C40 C41 123(3) . .
C40 C41 C42 117(3) . .
C37 C42 C41 119(2) . .
C45 C43 C44 113.1(17) . .
C45 C43 S1 112.3(12) . .
C44 C43 S1 111.1(13) . .
N1S C2S C1S 148(4) . .
N2S C4S C3S 162(10) . .
F1 B1 F4 112(3) . .
F1 B1 F2 114(2) . .
F4 B1 F2 97(2) . .
F1 B1 F3 112(2) . .
F4 B1 F3 103(2) . .
F2 B1 F3 117(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.040(11) .
Pd1 C22 2.045(11) .
Pd1 S1 2.333(3) 3_755
Pd1 S1 2.348(3) .
S1 C43 1.826(15) .
S1 Pd1 2.333(3) 3_755
N1 C1 1.339(15) .
N1 C2 1.393(15) .
N1 C8 1.472(14) .
N2 C1 1.345(14) .
N2 C7 1.391(16) .
N2 C15 1.427(14) .
N3 C22 1.309(14) .
N3 C23 1.390(14) .
N3 C29 1.461(15) .
N4 C22 1.393(14) .
N4 C36 1.397(17) .
N4 C28 1.398(17) .
C2 C3 1.385(19) .
C2 C7 1.396(17) .
C3 C4 1.382(19) .
C4 C5 1.39(2) .
C5 C6 1.38(2) .
C6 C7 1.383(17) .
C8 C9 1.479(16) .
C9 C10 1.384(18) .
C9 C14 1.397(17) .
C10 C11 1.38(2) .
C11 C12 1.37(2) .
C12 C13 1.36(2) .
C13 C14 1.396(18) .
C15 C16A 1.382(5) .
C15 C16 1.534(4) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C16A C17A 1.3901 .
C16A C21A 1.3901 .
C17A C18A 1.3899 .
C18A C19A 1.3901 .
C19A C20A 1.3900 .
C20A C21A 1.3901 .
C23 C28 1.377(19) .
C23 C24 1.388(17) .
C24 C25 1.40(2) .
C25 C26 1.35(3) .
C26 C27 1.38(2) .
C27 C28 1.37(2) .
C29 C30 1.494(18) .
C30 C35 1.372(19) .
C30 C31 1.398(19) .
C31 C32 1.36(2) .
C32 C33 1.38(3) .
C33 C34 1.39(3) .
C34 C35 1.37(2) .
C36 C37 1.49(2) .
C37 C38 1.35(2) .
C37 C42 1.37(2) .
C38 C39 1.36(4) .
C39 C40 1.32(4) .
C40 C41 1.35(4) .
C41 C42 1.41(3) .
C43 C45 1.45(3) .
C43 C44 1.51(2) .
N1S C2S 1.20(2) .
C1S C2S 1.51(2) .
N2S C4S 1.21(2) .
C4S C3S 1.50(2) .
B1 F1 1.15(3) .
B1 F4 1.24(3) .
B1 F2 1.29(3) .
B1 F3 1.31(3) .
