#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012230.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_7012230
loop_
_publ_author_name
'Dervisi, Athanasia'
'Jenkins, Robert L.'
'Malik, K. M. Abdul'
'Hursthouse, Michael B.'
'Coles, Simon'
_publ_section_title
;
 Synthesis of Ni(ii), Pd(ii) and Pt(ii) complexes containing chiral
 phosphino-thiol and -thioether ligands
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1133
_journal_paper_doi               10.1039/b209142a
_journal_year                    2003
_chemical_formula_sum            'C32 H36 P2 Pd S2'
_chemical_formula_weight         653.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                109.06(3)
_cell_angle_beta                 90.56(3)
_cell_angle_gamma                101.02(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0549(18)
_cell_length_b                   10.873(2)
_cell_length_c                   15.972(3)
_cell_measurement_reflns_used    15195
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1454.5(6)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_sigmaI/netI    0.1331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21282
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.779
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       0.0018(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                9765
_reflns_number_total             12285
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b209142a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1454.4(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7012230
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0555(10) 0.7382(9) 0.1003(5) 0.0191(18) Uani 1 1 d . . .
C2 C -0.0067(10) 0.6133(10) 0.1059(6) 0.025(2) Uani 1 1 d . . .
H2 H 0.0553 0.5506 0.1022 0.030 Uiso 1 1 calc R . .
C3 C -0.1600(12) 0.5814(12) 0.1170(7) 0.038(3) Uani 1 1 d . . .
H3 H -0.2035 0.4962 0.1198 0.045 Uiso 1 1 calc R . .
C4 C -0.2473(11) 0.6723(14) 0.1239(6) 0.045(3) Uani 1 1 d . . .
H4 H -0.3509 0.6505 0.1336 0.054 Uiso 1 1 calc R . .
C5 C -0.1886(11) 0.7987(11) 0.1170(6) 0.036(2) Uani 1 1 d . . .
H5 H -0.2512 0.8605 0.1198 0.043 Uiso 1 1 calc R . .
C6 C -0.0354(10) 0.8281(10) 0.1060(5) 0.028(2) Uani 1 1 d . . .
H6 H 0.0078 0.9127 0.1022 0.034 Uiso 1 1 calc R . .
C7 C 0.2766(10) 0.6281(8) -0.0059(5) 0.0173(16) Uani 1 1 d . . .
C8 C 0.1972(9) 0.5997(8) -0.0885(5) 0.0235(17) Uani 1 1 d . . .
H8 H 0.1339 0.6569 -0.0950 0.028 Uiso 1 1 calc R . .
C9 C 0.2096(11) 0.4916(9) -0.1595(5) 0.032(2) Uani 1 1 d . . .
H9 H 0.1559 0.4754 -0.2147 0.039 Uiso 1 1 calc R . .
C10 C 0.3001(13) 0.4043(10) -0.1523(7) 0.035(3) Uani 1 1 d . . .
H10 H 0.3072 0.3282 -0.2015 0.042 Uiso 1 1 calc R . .
C11 C 0.3796(12) 0.4317(10) -0.0710(6) 0.030(2) Uani 1 1 d . . .
H11 H 0.4433 0.3743 -0.0653 0.036 Uiso 1 1 calc R . .
C12 C 0.3678(12) 0.5414(12) 0.0021(8) 0.023(2) Uani 1 1 d . . .
H12 H 0.4215 0.5574 0.0573 0.028 Uiso 1 1 calc R . .
C13 C 0.2907(10) 0.9062(8) 0.0386(5) 0.0260(18) Uani 1 1 d . . .
H13A H 0.3642 0.8866 -0.0069 0.031 Uiso 1 1 calc R . .
H13B H 0.1954 0.9082 0.0086 0.031 Uiso 1 1 calc R . .
C14 C 0.3507(10) 1.0411(8) 0.1068(5) 0.0249(17) Uani 1 1 d . . .
H14 H 0.2676 1.0703 0.1442 0.030 Uiso 1 1 calc R . .
C15 C 0.4074(12) 1.1427(9) 0.0601(6) 0.029(2) Uani 1 1 d . . .
H15A H 0.4931 1.1161 0.0255 0.035 Uiso 1 1 calc R . .
H15B H 0.3256 1.1404 0.0176 0.035 Uiso 1 1 calc R . .
C16 C 0.4582(13) 1.2852(9) 0.1239(6) 0.047(3) Uani 1 1 d . . .
H16A H 0.3756 1.3111 0.1603 0.071 Uiso 1 1 calc R . .
H16B H 0.4860 1.3453 0.0898 0.071 Uiso 1 1 calc R . .
H16C H 0.5457 1.2904 0.1624 0.071 Uiso 1 1 calc R . .
C17 C 0.4281(9) 0.6646(8) 0.3501(5) 0.0204(16) Uani 1 1 d . . .
H17 H 0.3746 0.7147 0.4005 0.024 Uiso 1 1 calc R . .
C18 C 0.4295(10) 0.5274(8) 0.3566(5) 0.0220(18) Uani 1 1 d . . .
H18A H 0.4791 0.4773 0.3053 0.026 Uiso 1 1 calc R . .
H18B H 0.4915 0.5394 0.4111 0.026 Uiso 1 1 calc R . .
C19 C 0.2760(10) 0.4446(8) 0.3585(6) 0.0308(19) Uani 1 1 d . . .
H19A H 0.2338 0.4841 0.4150 0.046 Uiso 1 1 calc R . .
H19B H 0.2858 0.3540 0.3525 0.046 Uiso 1 1 calc R . .
H19C H 0.2087 0.4421 0.3092 0.046 Uiso 1 1 calc R . .
C20 C 0.5900(9) 0.7419(7) 0.3558(5) 0.0203(16) Uani 1 1 d . . .
H20A H 0.6487 0.6863 0.3128 0.024 Uiso 1 1 calc R . .
H20B H 0.6385 0.7639 0.4162 0.024 Uiso 1 1 calc R . .
C21 C 0.5421(9) 1.0124(8) 0.4314(5) 0.0158(16) Uani 1 1 d . . .
C22 C 0.4703(14) 1.1117(11) 0.4245(8) 0.024(2) Uani 1 1 d . . .
H22 H 0.4379 1.1095 0.3672 0.029 Uiso 1 1 calc R . .
C23 C 0.4445(12) 1.2128(9) 0.4978(6) 0.031(2) Uani 1 1 d . . .
H23 H 0.3939 1.2785 0.4915 0.037 Uiso 1 1 calc R . .
C24 C 0.4948(12) 1.2165(9) 0.5822(7) 0.031(2) Uani 1 1 d . . .
H24 H 0.4814 1.2870 0.6336 0.037 Uiso 1 1 calc R . .
C25 C 0.5632(10) 1.1185(8) 0.5905(5) 0.0278(18) Uani 1 1 d . . .
H25 H 0.5932 1.1195 0.6479 0.033 Uiso 1 1 calc R . .
C26 C 0.5890(9) 1.0186(8) 0.5164(5) 0.0213(16) Uani 1 1 d . . .
H26 H 0.6394 0.9531 0.5232 0.026 Uiso 1 1 calc R . .
C27 C 0.7888(10) 0.9657(8) 0.3278(5) 0.0149(18) Uani 1 1 d . . .
C28 C 0.9030(10) 0.8985(9) 0.3298(5) 0.024(2) Uani 1 1 d . . .
H28 H 0.8784 0.8129 0.3356 0.029 Uiso 1 1 calc R . .
C29 C 1.0517(10) 0.9521(9) 0.3237(6) 0.0230(19) Uani 1 1 d . . .
H29 H 1.1285 0.9037 0.3243 0.028 Uiso 1 1 calc R . .
C30 C 1.0878(10) 1.0805(10) 0.3165(6) 0.0244(19) Uani 1 1 d . . .
H30 H 1.1897 1.1196 0.3129 0.029 Uiso 1 1 calc R . .
C31 C 0.9756(10) 1.1484(9) 0.3148(6) 0.028(2) Uani 1 1 d . . .
H31 H 1.0005 1.2343 0.3093 0.034 Uiso 1 1 calc R . .
C32 C 0.8250(11) 1.0935(9) 0.3209(6) 0.025(2) Uani 1 1 d . . .
H32 H 0.7482 1.1419 0.3205 0.031 Uiso 1 1 calc R . .
C33 C 0.9582(10) 0.6561(8) 0.4962(5) 0.0202(17) Uani 1 1 d . . .
C34 C 1.0019(9) 0.6522(8) 0.4126(5) 0.0213(17) Uani 1 1 d . . .
H34 H 1.0823 0.7188 0.4072 0.026 Uiso 1 1 calc R . .
C35 C 0.9300(11) 0.5524(9) 0.3367(5) 0.032(2) Uani 1 1 d . . .
H35 H 0.9595 0.5524 0.2798 0.038 Uiso 1 1 calc R . .
C36 C 0.8165(12) 0.4542(10) 0.3439(7) 0.035(3) Uani 1 1 d . . .
H36 H 0.7682 0.3852 0.2921 0.042 Uiso 1 1 calc R . .
C37 C 0.7721(12) 0.4557(10) 0.4275(6) 0.034(2) Uani 1 1 d . . .
H37 H 0.6941 0.3869 0.4324 0.041 Uiso 1 1 calc R . .
C38 C 0.8418(13) 0.5578(12) 0.5043(8) 0.029(3) Uani 1 1 d . . .
H38 H 0.8099 0.5599 0.5612 0.035 Uiso 1 1 calc R . .
C39 C 1.2247(10) 0.7044(9) 0.6036(5) 0.0185(19) Uani 1 1 d . . .
C40 C 1.2026(10) 0.5835(8) 0.6165(6) 0.0231(19) Uani 1 1 d . . .
H40 H 1.1034 0.5398 0.6215 0.028 Uiso 1 1 calc R . .
C41 C 1.3251(11) 0.5240(10) 0.6223(6) 0.031(2) Uani 1 1 d . . .
H41 H 1.3086 0.4394 0.6298 0.037 Uiso 1 1 calc R . .
C42 C 1.4703(11) 0.5890(9) 0.6169(5) 0.025(2) Uani 1 1 d . . .
H42 H 1.5539 0.5496 0.6209 0.031 Uiso 1 1 calc R . .
C43 C 1.4924(11) 0.7143(10) 0.6054(6) 0.024(2) Uani 1 1 d . . .
H43 H 1.5913 0.7609 0.6027 0.029 Uiso 1 1 calc R . .
C44 C 1.3680(11) 0.7692(9) 0.5980(6) 0.028(2) Uani 1 1 d . . .
H44 H 1.3825 0.8527 0.5890 0.033 Uiso 1 1 calc R . .
C45 C 1.1297(9) 0.9293(7) 0.5750(5) 0.0227(17) Uani 1 1 d . . .
H45A H 1.2148 0.9841 0.6188 0.027 Uiso 1 1 calc R . .
H45B H 1.1677 0.9079 0.5151 0.027 Uiso 1 1 calc R . .
C46 C 1.0068(9) 1.0076(7) 0.5798(5) 0.0199(16) Uani 1 1 d . . .
H46 H 0.9304 0.9577 0.5284 0.024 Uiso 1 1 calc R . .
C47 C 1.0704(11) 1.1450(8) 0.5733(6) 0.028(2) Uani 1 1 d . . .
H47A H 1.1436 1.1957 0.6252 0.033 Uiso 1 1 calc R . .
H47B H 1.1266 1.1332 0.5193 0.033 Uiso 1 1 calc R . .
C48 C 0.9551(11) 1.2264(9) 0.5699(6) 0.035(2) Uani 1 1 d . . .
H48A H 0.8791 1.1758 0.5205 0.053 Uiso 1 1 calc R . .
H48B H 1.0049 1.3092 0.5612 0.053 Uiso 1 1 calc R . .
H48C H 0.9061 1.2473 0.6259 0.053 Uiso 1 1 calc R . .
C49 C 0.7565(9) 0.6300(8) 0.8244(5) 0.0209(16) Uani 1 1 d . . .
H49 H 0.6578 0.6010 0.7879 0.025 Uiso 1 1 calc R . .
C50 C 0.7683(11) 0.5308(8) 0.8694(5) 0.0233(19) Uani 1 1 d . . .
H50A H 0.6896 0.5346 0.9122 0.028 Uiso 1 1 calc R . .
H50B H 0.8674 0.5590 0.9041 0.028 Uiso 1 1 calc R . .
C51 C 0.7530(13) 0.3874(9) 0.8105(7) 0.048(3) Uani 1 1 d . . .
H51A H 0.6518 0.3547 0.7796 0.072 Uiso 1 1 calc R . .
H51B H 0.7684 0.3332 0.8470 0.072 Uiso 1 1 calc R . .
H51C H 0.8287 0.3815 0.7667 0.072 Uiso 1 1 calc R . .
C52 C 0.7629(10) 0.7672(8) 0.8913(5) 0.0231(17) Uani 1 1 d . . .
H52A H 0.8494 0.7886 0.9356 0.028 Uiso 1 1 calc R . .
H52B H 0.6696 0.7664 0.9231 0.028 Uiso 1 1 calc R . .
C53 C 0.8680(10) 1.0443(8) 0.9337(5) 0.0208(17) Uani 1 1 d . . .
C54 C 0.9904(16) 1.1371(12) 0.9259(9) 0.036(3) Uani 1 1 d . . .
H54 H 1.0330 1.1253 0.8704 0.043 Uiso 1 1 calc R . .
C55 C 1.0511(13) 1.2477(10) 0.9996(7) 0.040(3) Uani 1 1 d . . .
H55 H 1.1303 1.3141 0.9928 0.047 Uiso 1 1 calc R . .
C56 C 0.9992(12) 1.2620(10) 1.0800(7) 0.032(2) Uani 1 1 d . . .
H56 H 1.0463 1.3350 1.1302 0.039 Uiso 1 1 calc R . .
C57 C 0.8768(11) 1.1703(8) 1.0900(5) 0.032(2) Uani 1 1 d . . .
H57 H 0.8390 1.1808 1.1467 0.038 Uiso 1 1 calc R . .
C58 C 0.8109(11) 1.0639(8) 1.0169(5) 0.029(2) Uani 1 1 d . . .
H58 H 0.7252 1.0029 1.0232 0.035 Uiso 1 1 calc R . .
C59 C 0.5949(10) 0.9259(8) 0.8247(5) 0.0182(18) Uani 1 1 d . . .
C60 C 0.4606(9) 0.8353(8) 0.8256(5) 0.0206(17) Uani 1 1 d . . .
H60 H 0.4663 0.7535 0.8336 0.025 Uiso 1 1 calc R . .
C61 C 0.3223(9) 0.8644(9) 0.8148(5) 0.0256(18) Uani 1 1 d . . .
H61 H 0.2325 0.8019 0.8136 0.031 Uiso 1 1 calc R . .
C62 C 0.3143(11) 0.9854(10) 0.8058(6) 0.029(2) Uani 1 1 d . . .
H62 H 0.2185 1.0069 0.8006 0.034 Uiso 1 1 calc R . .
C63 C 0.4421(12) 1.0740(9) 0.8042(6) 0.032(2) Uani 1 1 d . . .
H63 H 0.4344 1.1556 0.7965 0.038 Uiso 1 1 calc R . .
C64 C 0.5839(10) 1.0461(9) 0.8137(6) 0.0229(19) Uani 1 1 d . . .
H64 H 0.6726 1.1083 0.8126 0.028 Uiso 1 1 calc R . .
P1 P 0.2557(3) 0.7739(2) 0.08671(14) 0.0175(5) Uani 1 1 d . . .
P2 P 0.5901(3) 0.8938(2) 0.33165(14) 0.0161(4) Uani 1 1 d . . .
P3 P 1.0592(3) 0.7765(2) 0.59784(14) 0.0175(5) Uani 1 1 d . . .
P4 P 0.7821(3) 0.8967(2) 0.84048(14) 0.0168(5) Uani 1 1 d . . .
S1 S 0.5056(3) 1.0314(2) 0.17860(15) 0.0227(5) Uani 1 1 d . . .
S2 S 0.3279(3) 0.6458(2) 0.24407(15) 0.0243(5) Uani 1 1 d . . .
S3 S 0.9122(3) 1.0243(2) 0.68288(15) 0.0263(5) Uani 1 1 d . . .
S4 S 0.9107(3) 0.6391(2) 0.74972(15) 0.0235(5) Uani 1 1 d . . .
Pd1 Pd 0.41977(7) 0.83753(6) 0.21102(4) 0.01575(15) Uani 1 1 d . . .
Pd2 Pd 0.91515(8) 0.83286(6) 0.71688(4) 0.01608(15) 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'
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'
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 119.6(9) . . ?
C6 C1 P1 123.0(7) . . ?
C2 C1 P1 117.4(7) . . ?
C3 C2 C1 119.6(9) . . ?
C4 C3 C2 119.9(10) . . ?
C3 C4 C5 122.0(9) . . ?
C6 C5 C4 117.0(9) . . ?
C1 C6 C5 121.9(10) . . ?
C12 C7 C8 118.3(8) . . ?
C12 C7 P1 122.4(7) . . ?
C8 C7 P1 119.3(6) . . ?
C9 C8 C7 121.2(7) . . ?
C8 C9 C10 121.1(8) . . ?
C11 C10 C9 118.2(9) . . ?
C10 C11 C12 121.4(9) . . ?
C11 C12 C7 119.8(9) . . ?
C14 C13 P1 112.8(5) . . ?
C13 C14 C15 109.9(6) . . ?
C13 C14 S1 109.8(5) . . ?
C15 C14 S1 110.0(6) . . ?
C16 C15 C14 113.7(7) . . ?
C20 C17 C18 109.9(6) . . ?
C20 C17 S2 109.8(5) . . ?
C18 C17 S2 109.8(5) . . ?
C19 C18 C17 115.1(7) . . ?
C17 C20 P2 110.1(5) . . ?
C22 C21 C26 117.5(8) . . ?
C22 C21 P2 119.5(7) . . ?
C26 C21 P2 122.5(6) . . ?
C23 C22 C21 122.4(10) . . ?
C22 C23 C24 118.5(9) . . ?
C25 C24 C23 120.1(9) . . ?
C24 C25 C26 120.7(8) . . ?
C25 C26 C21 120.9(7) . . ?
C28 C27 C32 119.2(8) . . ?
C28 C27 P2 122.6(6) . . ?
C32 C27 P2 118.2(7) . . ?
C29 C28 C27 121.9(8) . . ?
C28 C29 C30 118.7(9) . . ?
C31 C30 C29 120.0(8) . . ?
C30 C31 C32 121.0(8) . . ?
C31 C32 C27 119.1(8) . . ?
C34 C33 C38 119.6(9) . . ?
C34 C33 P3 122.5(7) . . ?
C38 C33 P3 117.7(7) . . ?
C33 C34 C35 121.0(8) . . ?
C36 C35 C34 120.0(8) . . ?
C35 C36 C37 119.9(9) . . ?
C36 C37 C38 120.5(10) . . ?
C33 C38 C37 119.1(11) . . ?
C40 C39 C44 120.0(8) . . ?
C40 C39 P3 118.1(7) . . ?
C44 C39 P3 122.0(7) . . ?
C39 C40 C41 120.6(9) . . ?
C42 C41 C40 119.8(9) . . ?
C41 C42 C43 119.3(8) . . ?
C44 C43 C42 119.5(9) . . ?
C39 C44 C43 120.9(9) . . ?
C46 C45 P3 110.9(5) . . ?
C45 C46 C47 111.1(7) . . ?
C45 C46 S3 110.4(5) . . ?
C47 C46 S3 110.3(5) . . ?
C48 C47 C46 115.2(8) . . ?
C50 C49 C52 111.5(6) . . ?
C50 C49 S4 110.7(6) . . ?
C52 C49 S4 109.0(5) . . ?
C49 C50 C51 117.1(7) . . ?
C49 C52 P4 113.1(5) . . ?
C54 C53 C58 118.2(9) . . ?
C54 C53 P4 122.6(8) . . ?
C58 C53 P4 119.2(6) . . ?
C53 C54 C55 119.9(11) . . ?
C56 C55 C54 121.1(10) . . ?
C55 C56 C57 120.2(9) . . ?
C58 C57 C56 119.3(8) . . ?
C57 C58 C53 121.2(9) . . ?
C64 C59 C60 118.7(8) . . ?
C64 C59 P4 117.8(7) . . ?
C60 C59 P4 123.5(6) . . ?
C61 C60 C59 120.7(8) . . ?
C60 C61 C62 119.6(8) . . ?
C63 C62 C61 120.8(8) . . ?
C62 C63 C64 120.7(9) . . ?
C59 C64 C63 119.5(9) . . ?
C1 P1 C13 107.5(4) . . ?
C1 P1 C7 102.0(4) . . ?
C13 P1 C7 102.8(4) . . ?
C1 P1 Pd1 117.9(3) . . ?
C13 P1 Pd1 107.6(3) . . ?
C7 P1 Pd1 117.7(3) . . ?
C21 P2 C20 106.9(4) . . ?
C21 P2 C27 101.5(4) . . ?
C20 P2 C27 105.5(4) . . ?
C21 P2 Pd1 114.4(3) . . ?
C20 P2 Pd1 106.4(3) . . ?
C27 P2 Pd1 121.2(3) . . ?
C45 P3 C33 107.3(4) . . ?
C45 P3 C39 105.7(4) . . ?
C33 P3 C39 100.5(4) . . ?
C45 P3 Pd2 105.9(3) . . ?
C33 P3 Pd2 115.2(3) . . ?
C39 P3 Pd2 121.3(3) . . ?
C59 P4 C52 107.4(4) . . ?
C59 P4 C53 102.3(4) . . ?
C52 P4 C53 101.6(4) . . ?
C59 P4 Pd2 117.8(3) . . ?
C52 P4 Pd2 107.6(3) . . ?
C53 P4 Pd2 118.6(3) . . ?
C14 S1 Pd1 104.7(3) . . ?
C17 S2 Pd1 106.8(3) . . ?
C46 S3 Pd2 107.0(3) . . ?
C49 S4 Pd2 105.8(3) . . ?
P2 Pd1 P1 177.31(11) . . ?
P2 Pd1 S2 85.86(9) . . ?
P1 Pd1 S2 93.36(9) . . ?
P2 Pd1 S1 94.85(9) . . ?
P1 Pd1 S1 85.99(9) . . ?
S2 Pd1 S1 178.45(14) . . ?
P3 Pd2 P4 176.98(11) . . ?
P3 Pd2 S3 85.80(9) . . ?
P4 Pd2 S3 93.62(9) . . ?
P3 Pd2 S4 94.82(9) . . ?
P4 Pd2 S4 85.84(9) . . ?
S3 Pd2 S4 178.35(14) . . ?
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 1.376(12) . ?
C1 C2 1.399(12) . ?
C1 P1 1.810(9) . ?
C2 C3 1.393(14) . ?
C3 C4 1.358(17) . ?
C4 C5 1.415(17) . ?
C5 C6 1.389(14) . ?
C7 C12 1.401(13) . ?
C7 C8 1.409(11) . ?
C7 P1 1.824(8) . ?
C8 C9 1.365(11) . ?
C9 C10 1.397(13) . ?
C10 C11 1.393(13) . ?
C11 C12 1.393(14) . ?
C13 C14 1.507(11) . ?
C13 P1 1.820(8) . ?
C14 C15 1.540(11) . ?
C14 S1 1.843(8) . ?
C15 C16 1.529(12) . ?
C17 C20 1.530(11) . ?
C17 C18 1.531(10) . ?
C17 S2 1.846(8) . ?
C18 C19 1.511(12) . ?
C20 P2 1.815(7) . ?
C21 C22 1.394(14) . ?
C21 C26 1.395(10) . ?
C21 P2 1.810(8) . ?
C22 C23 1.377(15) . ?
C23 C24 1.403(13) . ?
C24 C25 1.371(12) . ?
C25 C26 1.378(11) . ?
C27 C28 1.382(13) . ?
C27 C32 1.406(11) . ?
C27 P2 1.830(9) . ?
C28 C29 1.379(12) . ?
C29 C30 1.414(12) . ?
C30 C31 1.371(13) . ?
C31 C32 1.398(13) . ?
C33 C34 1.386(11) . ?
C33 C38 1.390(15) . ?
C33 P3 1.819(9) . ?
C34 C35 1.388(11) . ?
C35 C36 1.368(14) . ?
C36 C37 1.394(15) . ?
C37 C38 1.401(15) . ?
C39 C40 1.373(12) . ?
C39 C44 1.372(13) . ?
C39 P3 1.835(9) . ?
C40 C41 1.404(13) . ?
C41 C42 1.386(14) . ?
C42 C43 1.411(13) . ?
C43 C44 1.392(12) . ?
C45 C46 1.513(11) . ?
C45 P3 1.815(8) . ?
C46 C47 1.533(10) . ?
C46 S3 1.836(8) . ?
C47 C48 1.503(13) . ?
C49 C50 1.496(10) . ?
C49 C52 1.515(11) . ?
C49 S4 1.854(8) . ?
C50 C51 1.514(12) . ?
C52 P4 1.824(7) . ?
C53 C54 1.386(15) . ?
C53 C58 1.396(11) . ?
C53 P4 1.827(8) . ?
C54 C55 1.395(16) . ?
C55 C56 1.343(14) . ?
C56 C57 1.391(13) . ?
C57 C58 1.377(12) . ?
C59 C64 1.396(12) . ?
C59 C60 1.414(11) . ?
C59 P4 1.813(9) . ?
C60 C61 1.372(12) . ?
C61 C62 1.385(13) . ?
C62 C63 1.364(14) . ?
C63 C64 1.393(13) . ?
P1 Pd1 2.298(3) . ?
P2 Pd1 2.297(2) . ?
P3 Pd2 2.299(3) . ?
P4 Pd2 2.303(2) . ?
S1 Pd1 2.326(2) . ?
S2 Pd1 2.319(2) . ?
S3 Pd2 2.321(2) . ?
S4 Pd2 2.325(2) . ?
