#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:33:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178656 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/67/4076751.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_4076751
loop_
_publ_author_name
'Sauthier, Mathieu'
'Leca, François'
'Toupet, Loïc'
'Réau, Régis'
_publ_section_title
;
 Palladium Complexes of a Novel Family of P,N-Chelates, the
 2-(2-Pyridyl)phospholes: Synthesis, Structural Characterization, and
 Catalytic Activity for Olefin/CO Copolymerization
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1591
_journal_paper_doi               10.1021/om011034y
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C46 H20 Cl2 F12 N2 P2 Pd S2 Sb2'
_chemical_formula_weight         1375.50
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.886(2)
_cell_angle_beta                 108.480(3)
_cell_angle_gamma                90.104(3)
_cell_formula_units_Z            2
_cell_length_a                   13.655(10)
_cell_length_b                   14.991(2)
_cell_length_c                   16.835(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3071(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13496
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.435
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          1.925
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                7587
_reflns_number_total             12920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om011034y.cif
_cod_data_source_block           ms
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4076751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sb1 Sb 0.30814(5) 0.05917(5) 0.22323(4) 0.0754(2) Uani 1 1 d .
F1 F 0.3158(10) 0.1879(6) 0.2461(7) 0.185(4) Uani 1 1 d .
F2 F 0.1996(7) 0.0657(9) 0.2645(8) 0.187(5) Uani 1 1 d .
F3 F 0.3974(7) 0.0765(7) 0.3367(5) 0.153(3) Uani 1 1 d .
F4 F 0.3037(10) -0.0659(7) 0.1980(9) 0.219(6) Uani 1 1 d .
F5 F 0.2235(9) 0.0411(8) 0.1110(6) 0.192(5) Uani 1 1 d .
F6 F 0.4199(7) 0.0525(8) 0.1839(6) 0.168(4) Uani 1 1 d .
Sb2 Sb 0.76862(9) 0.49610(7) 0.21183(7) 0.1241(4) Uani 1 1 d .
F7 F 0.6922(11) 0.5306(9) 0.2854(9) 0.227(6) Uani 1 1 d .
F8 F 0.7838(16) 0.6162(10) 0.2108(12) 0.286(8) Uani 1 1 d .
F9 F 0.7427(18) 0.3832(7) 0.2157(14) 0.346(13) Uani 1 1 d .
F10 F 0.822(2) 0.4583(13) 0.1264(14) 0.430(18) Uani 1 1 d .
F11 F 0.8770(12) 0.527(2) 0.3070(14) 0.386(14) Uani 1 1 d .
F12 F 0.6479(19) 0.469(2) 0.1245(12) 0.432(17) Uani 1 1 d .
Pd1 Pd 0.60652(4) 0.24131(4) 0.27843(3) 0.04622(19) Uani 1 1 d .
S1 S 0.6391(2) 0.0839(2) 0.5641(2) 0.0948(9) Uani 1 1 d .
P1 P 0.62891(14) 0.29386(13) 0.42492(12) 0.0462(4) Uani 1 1 d .
N1 N 0.5112(5) 0.3556(4) 0.2786(4) 0.0544(15) Uani 1 1 d .
C1 C 0.6019(6) 0.2297(5) 0.4911(5) 0.0518(17) Uani 1 1 d .
C2 C 0.5109(6) 0.2518(6) 0.5036(5) 0.0576(18) Uani 1 1 d .
C3 C 0.4598(7) 0.2116(7) 0.5540(6) 0.074(2) Uani 1 1 d .
H3A H 0.5119 0.2137 0.6096 0.089 Uiso 1 1 calc R
H3B H 0.4339 0.1455 0.5193 0.089 Uiso 1 1 calc R
C4 C 0.3697(9) 0.2640(10) 0.5748(8) 0.107(4) Uani 1 1 d .
H4A H 0.3964 0.3258 0.6203 0.128 Uiso 1 1 calc R
H4B H 0.3321 0.2281 0.5968 0.128 Uiso 1 1 calc R
C5 C 0.2948(8) 0.2758(9) 0.4865(8) 0.093(3) Uani 1 1 d .
H5A H 0.2749 0.2146 0.4391 0.112 Uiso 1 1 calc R
H5B H 0.2322 0.3003 0.4960 0.112 Uiso 1 1 calc R
C6 C 0.3495(7) 0.3435(7) 0.4599(6) 0.074(2) Uani 1 1 d .
H6A H 0.3556 0.4075 0.5012 0.089 Uiso 1 1 calc R
H6B H 0.3077 0.3425 0.4009 0.089 Uiso 1 1 calc R
C7 C 0.4587(6) 0.3184(5) 0.4592(5) 0.0543(17) Uani 1 1 d .
C8 C 0.5091(6) 0.3478(5) 0.4157(5) 0.0527(17) Uani 1 1 d .
C9 C 0.4761(6) 0.3915(5) 0.3474(5) 0.0533(17) Uani 1 1 d .
C10 C 0.4142(7) 0.4651(6) 0.3503(6) 0.071(2) Uani 1 1 d .
H10 H 0.3893 0.4892 0.3976 0.086 Uiso 1 1 calc R
C11 C 0.3905(8) 0.5014(7) 0.2831(7) 0.085(3) Uani 1 1 d .
H11 H 0.3480 0.5499 0.2832 0.102 Uiso 1 1 calc R
C12 C 0.4301(9) 0.4658(7) 0.2150(7) 0.083(3) Uani 1 1 d .
H12 H 0.4168 0.4917 0.1699 0.100 Uiso 1 1 calc R
C13 C 0.4887(7) 0.3926(6) 0.2139(6) 0.067(2) Uani 1 1 d .
H13 H 0.5137 0.3678 0.1668 0.080 Uiso 1 1 calc R
C14 C 0.6708(6) 0.1637(5) 0.5211(5) 0.0546(17) Uani 1 1 d .
C15 C 0.7704(7) 0.1548(6) 0.5167(6) 0.071(2) Uani 1 1 d .
H15 H 0.8027 0.1918 0.4951 0.085 Uiso 1 1 calc R
C16 C 0.8171(8) 0.0846(8) 0.5482(8) 0.090(3) Uani 1 1 d .
H16 H 0.8834 0.0692 0.5495 0.108 Uiso 1 1 calc R
C17 C 0.7554(9) 0.0420(8) 0.5762(8) 0.097(3) Uani 1 1 d .
H17 H 0.7746 -0.0060 0.5999 0.117 Uiso 1 1 calc R
C18 C 0.7381(6) 0.3833(5) 0.4928(5) 0.0566(18) Uani 1 1 d .
C19 C 0.7771(6) 0.4351(5) 0.4524(6) 0.064(2) Uani 1 1 d .
H19 H 0.7473 0.4231 0.3915 0.077 Uiso 1 1 calc R
C20 C 0.8595(7) 0.5039(7) 0.5022(8) 0.086(3) Uani 1 1 d .
H20 H 0.8848 0.5388 0.4748 0.104 Uiso 1 1 calc R
C21 C 0.9052(9) 0.5221(8) 0.5913(9) 0.102(4) Uani 1 1 d .
H21 H 0.9618 0.5684 0.6241 0.123 Uiso 1 1 calc R
C22 C 0.8673(8) 0.4719(8) 0.6320(7) 0.094(3) Uani 1 1 d .
H22 H 0.8978 0.4851 0.6930 0.112 Uiso 1 1 calc R
C23 C 0.7825(7) 0.4003(6) 0.5829(6) 0.072(2) Uani 1 1 d .
H23 H 0.7573 0.3656 0.6106 0.086 Uiso 1 1 calc R
S31 S 1.0037(3) 0.0940(3) 0.4206(3) 0.0982(11) Uani 0.80 1 d P
P31 P 0.73394(15) 0.14635(13) 0.27007(12) 0.0491(4) Uani 1 1 d .
N31 N 0.5570(5) 0.1805(4) 0.1376(4) 0.0529(14) Uani 1 1 d .
C31 C 0.8736(6) 0.1787(5) 0.3155(5) 0.0585(19) Uani 1 1 d .
C32 C 0.9070(6) 0.1856(6) 0.2498(6) 0.064(2) Uani 1 1 d .
C33 C 1.0188(7) 0.2084(8) 0.2632(7) 0.083(3) Uani 1 1 d .
H33A H 1.0542 0.1528 0.2656 0.099 Uiso 1 1 calc R
H33B H 1.0501 0.2586 0.3202 0.099 Uiso 1 1 calc R
C34 C 1.0353(11) 0.2388(16) 0.1916(12) 0.164(8) Uani 1 1 d .
H34A H 1.0506 0.3074 0.2153 0.197 Uiso 1 1 calc R
H34B H 1.0975 0.2135 0.1818 0.197 Uiso 1 1 calc R
C35 C 0.9600(13) 0.2160(19) 0.1104(12) 0.193(10) Uani 1 1 d .
H35A H 0.9812 0.1622 0.0716 0.232 Uiso 1 1 calc R
H35B H 0.9660 0.2685 0.0899 0.232 Uiso 1 1 calc R
C36 C 0.8507(8) 0.1932(8) 0.0897(6) 0.085(3) Uani 1 1 d .
H36A H 0.8251 0.1389 0.0351 0.102 Uiso 1 1 calc R
H36B H 0.8150 0.2463 0.0791 0.102 Uiso 1 1 calc R
C37 C 0.8243(7) 0.1707(6) 0.1633(5) 0.063(2) Uani 1 1 d .
C38 C 0.7302(6) 0.1445(5) 0.1621(5) 0.0527(17) Uani 1 1 d .
C39 C 0.6253(6) 0.1436(5) 0.0993(5) 0.0569(18) Uani 1 1 d .
C40 C 0.5974(8) 0.1032(6) 0.0065(5) 0.073(2) Uani 1 1 d .
H40 H 0.6455 0.0763 -0.0200 0.088 Uiso 1 1 calc R
C41 C 0.4965(8) 0.1046(8) -0.0441(6) 0.087(3) Uani 1 1 d .
H41 H 0.4766 0.0802 -0.1059 0.104 Uiso 1 1 calc R
C42 C 0.4248(7) 0.1415(7) -0.0046(5) 0.075(2) Uani 1 1 d .
H42 H 0.3563 0.1421 -0.0385 0.090 Uiso 1 1 calc R
C43 C 0.4582(6) 0.1778(6) 0.0876(6) 0.066(2) Uani 1 1 d .
H43 H 0.4103 0.2012 0.1158 0.080 Uiso 1 1 calc R
C44 C 0.9433(6) 0.1861(6) 0.4054(5) 0.062(2) Uani 1 1 d .
C45 C 0.9799(4) 0.2776(3) 0.4897(3) 0.0498(11) Uani 1.50 1 d P
H45 H 0.9618 0.3389 0.4978 0.060 Uiso 1.50 1 calc PR
C46 C 1.0552(8) 0.2365(9) 0.5561(7) 0.091(3) Uani 1 1 d .
H46 H 1.0899 0.2732 0.6153 0.109 Uiso 1 1 calc R
C47 C 1.0667(8) 0.1461(9) 0.5229(8) 0.094(3) Uani 1 1 d .
H47 H 1.1094 0.1148 0.5577 0.113 Uiso 1 1 calc R
C48 C 0.7088(6) 0.0278(5) 0.2692(5) 0.0514(17) Uani 1 1 d .
C49 C 0.7683(7) -0.0426(6) 0.2382(6) 0.071(2) Uani 1 1 d .
H49 H 0.8221 -0.0280 0.2202 0.085 Uiso 1 1 calc R
C50 C 0.7460(9) -0.1352(7) 0.2348(7) 0.088(3) Uani 1 1 d .
H50 H 0.7843 -0.1828 0.2136 0.106 Uiso 1 1 calc R
C51 C 0.6672(10) -0.1554(7) 0.2626(7) 0.093(3) Uani 1 1 d .
H51 H 0.6527 -0.2168 0.2608 0.111 Uiso 1 1 calc R
C52 C 0.6089(10) -0.0851(7) 0.2936(6) 0.090(3) Uani 1 1 d .
H52 H 0.5545 -0.0996 0.3110 0.108 Uiso 1 1 calc R
C53 C 0.6325(7) 0.0069(6) 0.2984(5) 0.067(2) Uani 1 1 d .
H53 H 0.5958 0.0548 0.3218 0.081 Uiso 1 1 calc R
C60 C 0.9906 0.7801 0.1879 0.346 Uiso 0.90 1 d P
C61 C -0.0049 -0.1431 0.1515 0.206 Uiso 0.90 1 d P
C62 C 0.9473 -0.1052 0.0948 0.187 Uiso 0.90 1 d P
C63 C 0.1270 0.1711 -0.0238 0.200 Uiso 0.90 1 d P
C64 C 0.8411 -0.2615 0.0159 0.225 Uiso 0.90 1 d P
C65 C 0.8992 0.7268 0.0958 0.197 Uiso 0.90 1 d P
C66 C 0.4095(15) 0.6964(13) 0.1814(13) 0.135(5) Uiso 1 1 d .
Cl1 Cl 0.4407(10) 0.3625(10) -0.0194(8) 0.271(5) Uiso 0.70 1 d P
C68 C 0.161(2) 0.5981(19) 0.1677(18) 0.197(8) Uiso 1 1 d .
C69 C 0.231(2) 0.6938(19) 0.2228(16) 0.205(9) Uiso 1 1 d .
C70 C 0.265(2) -0.298(2) 0.1165(18) 0.235(11) Uiso 1 1 d .
C71 C 0.426(4) 0.670(4) 0.109(4) 0.31(2) Uiso 0.70 1 d P
C72 C 0.360(3) 0.703(2) 0.200(2) 0.157(12) Uiso 0.70 1 d P
C73 C 0.184(3) 0.585(3) 0.087(2) 0.291(15) Uiso 1 1 d .
C74 C 0.516(4) 0.463(3) -0.034(3) 0.27(2) Uiso 0.70 1 d P
C75 C 0.115(3) 0.506(3) 0.113(2) 0.302(16) Uiso 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'
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F4 Sb1 F5 90.0(5) . .
F4 Sb1 F2 92.5(6) . .
F5 Sb1 F2 92.4(5) . .
F4 Sb1 F1 177.6(6) . .
F5 Sb1 F1 89.1(5) . .
F2 Sb1 F1 89.7(5) . .
F4 Sb1 F6 87.2(6) . .
F5 Sb1 F6 88.9(5) . .
F2 Sb1 F6 178.7(4) . .
F1 Sb1 F6 90.5(5) . .
F4 Sb1 F3 89.5(5) . .
F5 Sb1 F3 178.5(5) . .
F2 Sb1 F3 89.0(5) . .
F1 Sb1 F3 91.3(5) . .
F6 Sb1 F3 89.7(4) . .
F11 Sb2 F10 103.0(14) . .
F11 Sb2 F9 93.2(11) . .
F10 Sb2 F9 96.4(8) . .
F11 Sb2 F12 172.2(11) . .
F10 Sb2 F12 84.8(12) . .
F9 Sb2 F12 85.3(12) . .
F11 Sb2 F7 86.8(10) . .
F10 Sb2 F7 170.2(11) . .
F9 Sb2 F7 82.8(6) . .
F12 Sb2 F7 85.4(10) . .
F11 Sb2 F8 88.8(11) . .
F10 Sb2 F8 88.5(8) . .
F9 Sb2 F8 174.2(8) . .
F12 Sb2 F8 92.0(12) . .
F7 Sb2 F8 91.9(7) . .
N31 Pd1 N1 94.4(2) . .
N31 Pd1 P1 169.03(18) . .
N1 Pd1 P1 82.77(16) . .
N31 Pd1 P31 82.80(17) . .
N1 Pd1 P31 164.66(18) . .
P1 Pd1 P31 102.64(7) . .
C17 S1 C14 92.1(5) . .
C18 P1 C1 109.5(4) . .
C18 P1 C8 109.6(3) . .
C1 P1 C8 92.3(3) . .
C18 P1 Pd1 114.6(3) . .
C1 P1 Pd1 128.8(2) . .
C8 P1 Pd1 96.2(2) . .
C13 N1 C9 119.7(6) . .
C13 N1 Pd1 121.6(5) . .
C9 N1 Pd1 118.6(5) . .
C2 C1 C14 129.1(7) . .
C2 C1 P1 108.7(6) . .
C14 C1 P1 122.2(6) . .
C1 C2 C7 114.3(7) . .
C1 C2 C3 125.3(7) . .
C7 C2 C3 120.3(7) . .
C2 C3 C4 114.1(8) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 C5 108.5(8) . .
C3 C4 H4A 110.0 . .
C5 C4 H4A 110.0 . .
C3 C4 H4B 110.0 . .
C5 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
C6 C5 C4 109.6(9) . .
C6 C5 H5A 109.8 . .
C4 C5 H5A 109.8 . .
C6 C5 H5B 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C5 C6 C7 112.6(8) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C8 C7 C2 115.4(7) . .
C8 C7 C6 123.8(7) . .
C2 C7 C6 120.7(7) . .
C7 C8 C9 132.3(7) . .
C7 C8 P1 109.2(6) . .
C9 C8 P1 116.2(5) . .
N1 C9 C10 120.7(7) . .
N1 C9 C8 114.7(6) . .
C10 C9 C8 124.6(7) . .
C11 C10 C9 119.0(8) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 119.3(8) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 119.7(8) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N1 C13 C12 121.5(8) . .
N1 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14 C1 125.5(7) . .
C15 C14 S1 109.6(6) . .
C1 C14 S1 124.8(6) . .
C16 C15 C14 113.0(8) . .
C16 C15 H15 123.5 . .
C14 C15 H15 123.5 . .
C17 C16 C15 112.1(9) . .
C17 C16 H16 124.0 . .
C15 C16 H16 124.0 . .
C16 C17 S1 113.1(7) . .
C16 C17 H17 123.4 . .
S1 C17 H17 123.4 . .
C19 C18 C23 120.3(8) . .
C19 C18 P1 118.5(6) . .
C23 C18 P1 121.2(7) . .
C20 C19 C18 119.9(9) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 121.2(11) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C22 C21 C20 119.6(10) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 121.0(10) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C18 C23 C22 118.1(10) . .
C18 C23 H23 121.0 . .
C22 C23 H23 120.9 . .
C47 S31 C44 95.6(5) . .
C38 P31 C48 110.8(3) . .
C38 P31 C31 91.7(4) . .
C48 P31 C31 107.5(4) . .
C38 P31 Pd1 95.2(2) . .
C48 P31 Pd1 116.9(3) . .
C31 P31 Pd1 128.7(3) . .
C39 N31 C43 119.9(7) . .
C39 N31 Pd1 118.9(5) . .
C43 N31 Pd1 121.2(5) . .
C32 C31 C44 124.2(8) . .
C32 C31 P31 108.5(6) . .
C44 C31 P31 127.0(6) . .
C31 C32 C37 115.3(7) . .
C31 C32 C33 122.9(8) . .
C37 C32 C33 121.8(8) . .
C32 C33 C34 113.6(9) . .
C32 C33 H33A 108.8 . .
C34 C33 H33A 108.9 . .
C32 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 120.5(13) . .
C35 C34 H34A 107.3 . .
C33 C34 H34A 107.3 . .
C35 C34 H34B 107.1 . .
C33 C34 H34B 107.1 . .
H34A C34 H34B 106.8 . .
C34 C35 C36 127.1(13) . .
C34 C35 H35A 105.6 . .
C36 C35 H35A 105.5 . .
C34 C35 H35B 105.5 . .
C36 C35 H35B 105.5 . .
H35A C35 H35B 106.1 . .
C35 C36 C37 113.3(10) . .
C35 C36 H36A 108.9 . .
C37 C36 H36A 108.9 . .
C35 C36 H36B 108.9 . .
C37 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C38 C37 C32 113.3(7) . .
C38 C37 C36 127.0(8) . .
C32 C37 C36 119.6(8) . .
C37 C38 C39 130.8(7) . .
C37 C38 P31 111.0(6) . .
C39 C38 P31 115.3(5) . .
N31 C39 C40 121.5(8) . .
N31 C39 C38 114.7(6) . .
C40 C39 C38 123.7(7) . .
C41 C40 C39 117.9(8) . .
C41 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
C42 C41 C40 120.9(8) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.5 . .
C41 C42 C43 117.5(8) . .
C41 C42 H42 121.3 . .
C43 C42 H42 121.3 . .
N31 C43 C42 122.3(8) . .
N31 C43 H43 118.8 . .
C42 C43 H43 118.9 . .
C31 C44 C45 126.9(7) . .
C31 C44 S31 119.7(6) . .
C45 C44 S31 112.9(5) . .
C46 C45 C44 99.6(6) . .
C46 C45 H45 130.2 . .
C44 C45 H45 130.2 . .
C47 C46 C45 115.4(9) . .
C47 C46 H46 122.3 . .
C45 C46 H46 122.3 . .
C46 C47 S31 116.2(8) . .
C46 C47 H47 121.9 . .
S31 C47 H47 121.9 . .
C53 C48 C49 120.2(8) . .
C53 C48 P31 120.1(6) . .
C49 C48 P31 119.7(6) . .
C50 C49 C48 119.4(9) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C51 C50 C49 119.6(9) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C50 C51 C52 120.7(10) . .
C50 C51 H51 119.6 . .
C52 C51 H51 119.7 . .
C51 C52 C53 119.5(11) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.3 . .
C48 C53 C52 120.6(9) . .
C48 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C61 C60 C65 86.1 1_665 .
C62 C61 C60 146.1 1_455 1_445
C61 C62 C63 110.1 1_655 2_655
C64 C63 C62 127.8 2_655 2_655
C63 C64 C65 105.6 2_655 1_545
C64 C65 C60 141.6 1_565 .
C72 C66 C71 139(5) . .
C72 C66 C70 52(3) . 1_565
C71 C66 C70 88(3) . 1_565
C73 C68 C75 76(2) . .
C73 C68 C69 96(2) . .
C75 C68 C69 169(3) . .
C68 C69 C72 115(2) . .
C72 C70 C66 24.2(14) 1_545 1_545
C72 C70 C73 103(2) 1_545 1_545
C66 C70 C73 110.0(18) 1_545 1_545
C66 C71 C72 16.3(19) . .
C66 C72 C70 104(4) . 1_565
C66 C72 C69 168(4) . .
C70 C72 C69 69.9(19) 1_565 .
C66 C72 C71 25(3) . .
C70 C72 C71 80(2) 1_565 .
C69 C72 C71 145(3) . .
C68 C73 C75 50.8(19) . .
C68 C73 C70 102(3) . 1_565
C75 C73 C70 152(3) . 1_565
C74 C74 Cl1 91(4) 2_665 .
C68 C75 C73 53(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F4 1.780(9) .
Sb1 F5 1.806(8) .
Sb1 F2 1.817(8) .
Sb1 F1 1.837(8) .
Sb1 F6 1.838(8) .
Sb1 F3 1.845(7) .
Sb2 F11 1.728(14) .
Sb2 F10 1.745(14) .
Sb2 F9 1.755(11) .
Sb2 F12 1.77(2) .
Sb2 F7 1.816(11) .
Sb2 F8 1.818(12) .
Pd1 N31 2.119(6) .
Pd1 N1 2.154(6) .
Pd1 P1 2.2494(18) .
Pd1 P31 2.260(2) .
S1 C17 1.685(11) .
S1 C14 1.703(8) .
P1 C18 1.802(8) .
P1 C1 1.804(8) .
P1 C8 1.811(7) .
N1 C13 1.330(9) .
N1 C9 1.344(9) .
C1 C2 1.349(10) .
C1 C14 1.464(10) .
C2 C7 1.487(11) .
C2 C3 1.508(11) .
C3 C4 1.533(13) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.580(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.515(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.541(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.316(10) .
C8 C9 1.453(10) .
C9 C10 1.389(10) .
C10 C11 1.361(12) .
C10 H10 0.9300 .
C11 C12 1.374(13) .
C11 H11 0.9300 .
C12 C13 1.358(12) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.390(11) .
C15 C16 1.394(12) .
C15 H15 0.9300 .
C16 C17 1.336(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.384(11) .
C18 C23 1.379(11) .
C19 C20 1.368(12) .
C19 H19 0.9300 .
C20 C21 1.361(16) .
C20 H20 0.9300 .
C21 C22 1.364(16) .
C21 H21 0.9300 .
C22 C23 1.411(14) .
C22 H22 0.9300 .
C23 H23 0.9300 .
S31 C47 1.583(12) .
S31 C44 1.659(9) .
P31 C38 1.794(7) .
P31 C48 1.804(8) .
P31 C31 1.814(8) .
N31 C39 1.320(10) .
N31 C43 1.338(10) .
C31 C32 1.354(11) .
C31 C44 1.478(11) .
C32 C37 1.481(11) .
C32 C33 1.493(12) .
C33 C34 1.496(15) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.360(19) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.434(18) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.528(11) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.334(11) .
C38 C39 1.483(11) .
C39 C40 1.400(11) .
C40 C41 1.376(13) .
C40 H40 0.9300 .
C41 C42 1.372(13) .
C41 H41 0.9300 .
C42 C43 1.385(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.560(9) .
C45 C46 1.550(12) .
C45 H45 0.9300 .
C46 C47 1.319(15) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C53 1.361(11) .
C48 C49 1.400(10) .
C49 C50 1.399(13) .
C49 H49 0.9300 .
C50 C51 1.370(16) .
C50 H50 0.9300 .
C51 C52 1.388(15) .
C51 H51 0.9300 .
C52 C53 1.386(13) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C60 C61 1.4768 1_665
C60 C65 1.6023 .
C61 C62 1.2718 1_455
C61 C60 1.4768 1_445
C62 C61 1.2718 1_655
C62 C63 1.3772 2_655
C63 C64 1.3751 2_655
C63 C62 1.3772 2_655
C64 C63 1.3751 2_655
C64 C65 1.3941 1_545
C65 C64 1.3941 1_565
C66 C72 0.82(3) .
C66 C71 1.24(5) .
C66 C70 1.95(3) 1_565
Cl1 C74 1.94(5) .
C68 C73 1.44(4) .
C68 C75 1.39(4) .
C68 C69 1.55(3) .
C69 C72 1.93(4) .
C70 C72 1.57(3) 1_545
C70 C66 1.95(3) 1_545
C70 C73 1.91(4) 1_545
C71 C72 1.94(6) .
C72 C70 1.57(3) 1_565
C73 C75 1.75(5) .
C73 C70 1.91(4) 1_565
C74 C74 1.49(8) 2_665
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_4
N31 Pd1 P1 C18 -166.0(9) . .
N1 Pd1 P1 C18 -90.2(3) . .
P31 Pd1 P1 C18 75.3(3) . .
N31 Pd1 P1 C1 47.0(9) . .
N1 Pd1 P1 C1 122.8(4) . .
P31 Pd1 P1 C1 -71.8(3) . .
N31 Pd1 P1 C8 -51.0(9) . .
N1 Pd1 P1 C8 24.8(3) . .
P31 Pd1 P1 C8 -169.8(3) . .
N31 Pd1 N1 C13 -31.5(7) . .
P1 Pd1 N1 C13 159.1(6) . .
P31 Pd1 N1 C13 47.4(10) . .
N31 Pd1 N1 C9 150.2(6) . .
P1 Pd1 N1 C9 -19.1(5) . .
P31 Pd1 N1 C9 -130.9(6) . .
C18 P1 C1 C2 110.7(6) . .
C8 P1 C1 C2 -1.0(6) . .
Pd1 P1 C1 C2 -100.9(6) . .
C18 P1 C1 C14 -70.9(7) . .
C8 P1 C1 C14 177.4(6) . .
Pd1 P1 C1 C14 77.5(7) . .
C14 C1 C2 C7 -176.8(7) . .
P1 C1 C2 C7 1.4(8) . .
C14 C1 C2 C3 0.5(14) . .
P1 C1 C2 C3 178.8(7) . .
C1 C2 C3 C4 167.7(9) . .
C7 C2 C3 C4 -15.1(12) . .
C2 C3 C4 C5 48.9(13) . .
C3 C4 C5 C6 -67.7(12) . .
C4 C5 C6 C7 49.6(11) . .
C1 C2 C7 C8 -1.3(10) . .
C3 C2 C7 C8 -178.8(8) . .
C1 C2 C7 C6 174.4(7) . .
C3 C2 C7 C6 -3.0(12) . .
C5 C6 C7 C8 160.1(9) . .
C5 C6 C7 C2 -15.3(12) . .
C2 C7 C8 C9 162.2(7) . .
C6 C7 C8 C9 -13.4(14) . .
C2 C7 C8 P1 0.4(9) . .
C6 C7 C8 P1 -175.2(6) . .
C18 P1 C8 C7 -111.3(6) . .
C1 P1 C8 C7 0.3(6) . .
Pd1 P1 C8 C7 129.7(5) . .
C18 P1 C8 C9 83.6(6) . .
C1 P1 C8 C9 -164.7(6) . .
Pd1 P1 C8 C9 -35.3(6) . .
C13 N1 C9 C10 1.8(12) . .
Pd1 N1 C9 C10 -179.8(6) . .
C13 N1 C9 C8 -177.7(7) . .
Pd1 N1 C9 C8 0.6(9) . .
C7 C8 C9 N1 -135.2(9) . .
P1 C8 C9 N1 25.6(9) . .
C7 C8 C9 C10 45.3(13) . .
P1 C8 C9 C10 -153.9(7) . .
N1 C9 C10 C11 -0.9(13) . .
C8 C9 C10 C11 178.6(9) . .
C9 C10 C11 C12 -1.3(16) . .
C10 C11 C12 C13 2.6(17) . .
C9 N1 C13 C12 -0.5(13) . .
Pd1 N1 C13 C12 -178.8(7) . .
C11 C12 C13 N1 -1.7(16) . .
C2 C1 C14 C15 -170.2(8) . .
P1 C1 C14 C15 11.8(11) . .
C2 C1 C14 S1 11.6(12) . .
P1 C1 C14 S1 -166.4(4) . .
C17 S1 C14 C15 0.5(8) . .
C17 S1 C14 C1 178.9(8) . .
C1 C14 C15 C16 -178.5(8) . .
S1 C14 C15 C16 -0.1(10) . .
C14 C15 C16 C17 -0.5(14) . .
C15 C16 C17 S1 0.9(14) . .
C14 S1 C17 C16 -0.8(10) . .
C1 P1 C18 C19 174.5(6) . .
C8 P1 C18 C19 -85.7(6) . .
Pd1 P1 C18 C19 21.2(7) . .
C1 P1 C18 C23 -5.4(7) . .
C8 P1 C18 C23 94.4(7) . .
Pd1 P1 C18 C23 -158.7(6) . .
C23 C18 C19 C20 -0.5(12) . .
P1 C18 C19 C20 179.6(6) . .
C18 C19 C20 C21 0.7(14) . .
C19 C20 C21 C22 -1.0(16) . .
C20 C21 C22 C23 1.1(17) . .
C19 C18 C23 C22 0.5(12) . .
P1 C18 C23 C22 -179.5(7) . .
C21 C22 C23 C18 -0.8(15) . .
N31 Pd1 P31 C38 27.2(3) . .
N1 Pd1 P31 C38 -53.2(7) . .
P1 Pd1 P31 C38 -162.5(3) . .
N31 Pd1 P31 C48 -89.3(3) . .
N1 Pd1 P31 C48 -169.8(6) . .
P1 Pd1 P31 C48 81.0(3) . .
N31 Pd1 P31 C31 123.6(4) . .
N1 Pd1 P31 C31 43.2(7) . .
P1 Pd1 P31 C31 -66.1(4) . .
N1 Pd1 N31 C39 142.5(6) . .
P1 Pd1 N31 C39 -142.8(7) . .
P31 Pd1 N31 C39 -22.3(5) . .
N1 Pd1 N31 C43 -38.4(6) . .
P1 Pd1 N31 C43 36.3(13) . .
P31 Pd1 N31 C43 156.8(6) . .
C38 P31 C31 C32 -0.1(6) . .
C48 P31 C31 C32 112.4(6) . .
Pd1 P31 C31 C32 -98.1(6) . .
C38 P31 C31 C44 -173.6(7) . .
C48 P31 C31 C44 -61.1(7) . .
Pd1 P31 C31 C44 88.3(7) . .
C44 C31 C32 C37 176.7(7) . .
P31 C31 C32 C37 2.9(9) . .
C44 C31 C32 C33 -4.4(13) . .
P31 C31 C32 C33 -178.1(7) . .
C31 C32 C33 C34 -163.9(12) . .
C37 C32 C33 C34 14.9(16) . .
C32 C33 C34 C35 -21(3) . .
C33 C34 C35 C36 23(4) . .
C34 C35 C36 C37 -15(3) . .
C31 C32 C37 C38 -5.5(11) . .
C33 C32 C37 C38 175.6(8) . .
C31 C32 C37 C36 169.7(8) . .
C33 C32 C37 C36 -9.2(12) . .
C35 C36 C37 C38 -177.9(14) . .
C35 C36 C37 C32 7.6(17) . .
C32 C37 C38 C39 164.2(7) . .
C36 C37 C38 C39 -10.5(14) . .
C32 C37 C38 P31 5.1(9) . .
C36 C37 C38 P31 -169.7(7) . .
C48 P31 C38 C37 -112.5(6) . .
C31 P31 C38 C37 -3.0(6) . .
Pd1 P31 C38 C37 126.1(5) . .
C48 P31 C38 C39 84.9(6) . .
C31 P31 C38 C39 -165.6(6) . .
Pd1 P31 C38 C39 -36.5(6) . .
C43 N31 C39 C40 1.5(12) . .
Pd1 N31 C39 C40 -179.4(6) . .
C43 N31 C39 C38 -175.7(7) . .
Pd1 N31 C39 C38 3.5(9) . .
C37 C38 C39 N31 -133.2(9) . .
P31 C38 C39 N31 25.3(9) . .
C37 C38 C39 C40 49.8(13) . .
P31 C38 C39 C40 -151.8(7) . .
N31 C39 C40 C41 1.2(13) . .
C38 C39 C40 C41 178.1(9) . .
C39 C40 C41 C42 -2.2(15) . .
C40 C41 C42 C43 0.6(16) . .
C39 N31 C43 C42 -3.2(13) . .
Pd1 N31 C43 C42 177.7(7) . .
C41 C42 C43 N31 2.2(14) . .
C32 C31 C44 C45 93.1(10) . .
P31 C31 C44 C45 -94.3(9) . .
C32 C31 C44 S31 -78.3(10) . .
P31 C31 C44 S31 94.3(8) . .
C47 S31 C44 C31 177.1(8) . .
C47 S31 C44 C45 4.6(7) . .
C31 C44 C45 C46 -176.2(8) . .
S31 C44 C45 C46 -4.2(7) . .
C44 C45 C46 C47 2.1(11) . .
C45 C46 C47 S31 1.0(14) . .
C44 S31 C47 C46 -3.3(11) . .
C38 P31 C48 C53 -126.4(6) . .
C31 P31 C48 C53 134.8(6) . .
Pd1 P31 C48 C53 -18.8(7) . .
C38 P31 C48 C49 53.6(7) . .
C31 P31 C48 C49 -45.2(7) . .
Pd1 P31 C48 C49 161.2(6) . .
C53 C48 C49 C50 2.3(13) . .
P31 C48 C49 C50 -177.7(7) . .
C48 C49 C50 C51 -0.8(15) . .
C49 C50 C51 C52 0.5(16) . .
C50 C51 C52 C53 -1.6(16) . .
C49 C48 C53 C52 -3.4(12) . .
P31 C48 C53 C52 176.6(7) . .
C51 C52 C53 C48 3.1(14) . .
C61 C60 C65 C64 -2.2 1_665 1_565
C73 C68 C69 C72 -37(3) . .
C75 C68 C69 C72 9(16) . .
C70 C66 C71 C72 -13(6) 1_565 .
C71 C66 C72 C70 -17(8) . 1_565
C71 C66 C72 C69 42(23) . .
C70 C66 C72 C69 59(18) 1_565 .
C70 C66 C72 C71 17(8) 1_565 .
C68 C69 C72 C66 7(20) . .
C68 C69 C72 C70 69(2) . 1_565
C68 C69 C72 C71 37(5) . .
C66 C71 C72 C70 163(8) . 1_565
C66 C71 C72 C69 -166(8) . .
C69 C68 C73 C75 172(3) . .
C75 C68 C73 C70 -178(3) . 1_565
C69 C68 C73 C70 -6(2) . 1_565
C69 C68 C75 C73 -48(15) . .
C70 C73 C75 C68 5(6) 1_565 .
