#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103145.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_7103145
loop_
_publ_author_name
'Bedford, Robin B'
'Betham, Michael'
'Butts, Craig P'
'Coles, Simon J'
'Hursthouse, Michael B'
'Noelle Scully, P'
'Tucker, James H R'
'Wilkie, John'
'Willener, Yasmine'
_publ_section_title
;
 Anion complexation via C-H...X interactions using a palladacyclic
 receptor.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2429
_journal_page_last               2431
_journal_paper_doi               10.1039/b801823e
_journal_year                    2008
_chemical_formula_moiety
'C42 H62 Cl2 O3 P Pd, C48 H74 O3 P Pd S3, C2 D3 N'
_chemical_formula_sum            'C92 H136 Cl2 D3 N O6 P2 Pd2 S3'
_chemical_formula_weight         1799.84
_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                108.554(19)
_cell_angle_beta                 107.430(19)
_cell_angle_gamma                98.853(15)
_cell_formula_units_Z            2
_cell_length_a                   15.297(4)
_cell_length_b                   18.455(4)
_cell_length_c                   19.724(7)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4842(2)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36518
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.069
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         21041
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+32.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                13914
_reflns_number_total             21041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801823e.txt
_cod_data_source_block           04src0848
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92 H136 D3 Cl2 N O6 P2 Pd2 S3'
_cod_database_code               7103145
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.4154(13) 0.2318(11) 0.6436(12) 0.135(6) Uani 1 1 d . . .
C02 C 0.4510(17) 0.154(2) 0.586(2) 0.175(16) Uani 0.717(19) 1 d P A 1
N01 N 0.478(3) 0.087(3) 0.550(3) 0.55(6) Uani 0.717(19) 1 d P A 1
C02' C 0.426(3) 0.223(3) 0.717(4) 0.086(18) Uani 0.283(19) 1 d P A 2
N01' N 0.437(4) 0.208(4) 0.768(3) 0.18(3) Uani 0.283(19) 1 d P A 2
C1 C 0.0319(6) 0.7740(4) 0.7824(4) 0.0286(19) Uani 1 1 d . . .
C2 C -0.0493(5) 0.7121(4) 0.7347(4) 0.0248(18) Uani 1 1 d . . .
C3 C -0.0701(6) 0.6499(5) 0.7574(4) 0.031(2) Uani 1 1 d . . .
H3 H -0.1256 0.6069 0.7254 0.037 Uiso 1 1 calc R . .
C4 C -0.0106(6) 0.6493(4) 0.8269(4) 0.031(2) Uani 1 1 d . . .
C5 C 0.0705(5) 0.7129(4) 0.8716(4) 0.0283(19) Uani 1 1 d . . .
H5 H 0.1108 0.7128 0.9187 0.034 Uiso 1 1 calc R . .
C6 C 0.0965(5) 0.7766(4) 0.8519(4) 0.0278(19) Uani 1 1 d . . .
C7 C -0.0380(5) 0.5788(4) 0.8489(4) 0.033(2) Uani 1 1 d . . .
C8 C -0.1427(6) 0.5627(5) 0.8425(5) 0.048(2) Uani 1 1 d . . .
H8A H -0.1581 0.5185 0.8581 0.073 Uiso 1 1 calc R . .
H8B H -0.1846 0.5489 0.7891 0.073 Uiso 1 1 calc R . .
H8C H -0.1520 0.6104 0.8762 0.073 Uiso 1 1 calc R . .
C9 C 0.0243(7) 0.5939(5) 0.9315(5) 0.047(2) Uani 1 1 d . . .
H9A H 0.0029 0.5489 0.9444 0.071 Uiso 1 1 calc R . .
H9B H 0.0192 0.6426 0.9671 0.071 Uiso 1 1 calc R . .
H9C H 0.0908 0.5998 0.9361 0.071 Uiso 1 1 calc R . .
C10 C -0.0265(6) 0.5037(4) 0.7942(5) 0.044(2) Uani 1 1 d . . .
H10A H 0.0412 0.5100 0.8025 0.065 Uiso 1 1 calc R . .
H10B H -0.0621 0.4955 0.7408 0.065 Uiso 1 1 calc R . .
H10C H -0.0511 0.4577 0.8045 0.065 Uiso 1 1 calc R . .
C11 C 0.1883(6) 0.8442(4) 0.9011(4) 0.033(2) Uani 1 1 d . . .
C12 C 0.2508(6) 0.8521(5) 0.8535(5) 0.040(2) Uani 1 1 d . . .
H12A H 0.2663 0.8018 0.8339 0.060 Uiso 1 1 calc R . .
H12B H 0.3098 0.8947 0.8864 0.060 Uiso 1 1 calc R . .
H12C H 0.2159 0.8646 0.8102 0.060 Uiso 1 1 calc R . .
C13 C 0.1647(6) 0.9226(5) 0.9311(5) 0.051(3) Uani 1 1 d . . .
H13A H 0.1196 0.9298 0.8881 0.076 Uiso 1 1 calc R . .
H13B H 0.2232 0.9665 0.9551 0.076 Uiso 1 1 calc R . .
H13C H 0.1361 0.9220 0.9693 0.076 Uiso 1 1 calc R . .
C14 C 0.2488(6) 0.8300(5) 0.9711(4) 0.042(2) Uani 1 1 d . . .
H14A H 0.2139 0.8306 1.0055 0.063 Uiso 1 1 calc R . .
H14B H 0.3091 0.8722 0.9988 0.063 Uiso 1 1 calc R . .
H14C H 0.2619 0.7784 0.9535 0.063 Uiso 1 1 calc R . .
C15 C -0.1410(6) 0.9183(4) 0.7251(4) 0.033(2) Uani 1 1 d . . .
C16 C -0.1577(6) 0.8864(4) 0.7758(4) 0.036(2) Uani 1 1 d . . .
H16 H -0.1133 0.8624 0.7991 0.043 Uiso 1 1 calc R . .
C17 C -0.2385(6) 0.8888(5) 0.7931(5) 0.038(2) Uani 1 1 d . . .
H17 H -0.2493 0.8663 0.8280 0.045 Uiso 1 1 calc R . .
C18 C -0.3041(6) 0.9238(5) 0.7601(5) 0.038(2) Uani 1 1 d . . .
C19 C -0.2818(6) 0.9582(5) 0.7118(5) 0.037(2) Uani 1 1 d . . .
H19 H -0.3249 0.9843 0.6907 0.045 Uiso 1 1 calc R . .
C20 C -0.2029(6) 0.9576(4) 0.6921(4) 0.032(2) Uani 1 1 d . . .
C21 C -0.3938(6) 0.9246(5) 0.7776(5) 0.049(2) Uani 1 1 d . . .
C22 C -0.4510(8) 0.8367(7) 0.7518(7) 0.094(4) Uani 1 1 d . . .
H22A H -0.4651 0.8082 0.6968 0.140 Uiso 1 1 calc R . .
H22B H -0.5108 0.8355 0.7606 0.140 Uiso 1 1 calc R . .
H22C H -0.4132 0.8111 0.7815 0.140 Uiso 1 1 calc R . .
C23 C -0.3693(8) 0.9610(7) 0.8638(6) 0.093(4) Uani 1 1 d . . .
H23A H -0.3390 0.9276 0.8878 0.140 Uiso 1 1 calc R . .
H23B H -0.4276 0.9646 0.8741 0.140 Uiso 1 1 calc R . .
H23C H -0.3253 1.0143 0.8853 0.140 Uiso 1 1 calc R . .
C24 C -0.4579(10) 0.9641(10) 0.7379(9) 0.126(6) Uani 1 1 d . . .
H24A H -0.4260 1.0210 0.7576 0.188 Uiso 1 1 calc R . .
H24B H -0.5171 0.9570 0.7477 0.188 Uiso 1 1 calc R . .
H24C H -0.4725 0.9404 0.6823 0.188 Uiso 1 1 calc R . .
C25 C -0.1842(7) 0.9981(5) 0.6384(5) 0.042(2) Uani 1 1 d . . .
C26 C -0.1845(7) 0.9360(5) 0.5647(5) 0.043(2) Uani 1 1 d . . .
H26A H -0.1329 0.9114 0.5780 0.064 Uiso 1 1 calc R . .
H26B H -0.1750 0.9620 0.5301 0.064 Uiso 1 1 calc R . .
H26C H -0.2458 0.8950 0.5388 0.064 Uiso 1 1 calc R . .
C27 C -0.0878(7) 1.0612(5) 0.6797(5) 0.057(3) Uani 1 1 d . . .
H27A H -0.0371 1.0359 0.6938 0.086 Uiso 1 1 calc R . .
H27B H -0.0879 1.1012 0.7263 0.086 Uiso 1 1 calc R . .
H27C H -0.0766 1.0868 0.6454 0.086 Uiso 1 1 calc R . .
C28 C -0.2611(7) 1.0385(5) 0.6134(5) 0.056(3) Uani 1 1 d . . .
H28A H -0.2451 1.0656 0.5815 0.083 Uiso 1 1 calc R . .
H28B H -0.2647 1.0774 0.6591 0.083 Uiso 1 1 calc R . .
H28C H -0.3228 0.9984 0.5835 0.083 Uiso 1 1 calc R . .
C29 C 0.0962(6) 0.8260(4) 0.6135(4) 0.0285(19) Uani 1 1 d . . .
C30 C 0.0870(6) 0.7445(5) 0.5933(4) 0.035(2) Uani 1 1 d . . .
H30 H 0.0398 0.7120 0.6013 0.041 Uiso 1 1 calc R . .
C31 C 0.1479(6) 0.7128(5) 0.5614(5) 0.038(2) Uani 1 1 d . . .
H31 H 0.1425 0.6576 0.5483 0.046 Uiso 1 1 calc R . .
C32 C 0.2157(6) 0.7572(5) 0.5479(4) 0.032(2) Uani 1 1 d . . .
C33 C 0.2248(6) 0.8392(5) 0.5724(4) 0.032(2) Uani 1 1 d . . .
H33 H 0.2740 0.8717 0.5663 0.039 Uiso 1 1 calc R . .
C34 C 0.1651(6) 0.8758(4) 0.6056(4) 0.0273(19) Uani 1 1 d . . .
C35 C 0.2782(6) 0.7199(5) 0.5067(4) 0.033(2) Uani 1 1 d . . .
C36 C 0.3358(6) 0.6792(5) 0.5532(4) 0.038(2) Uani 1 1 d . . .
H36A H 0.2923 0.6374 0.5573 0.058 Uiso 1 1 calc R . .
H36B H 0.3762 0.7185 0.6048 0.058 Uiso 1 1 calc R . .
H36C H 0.3760 0.6556 0.5271 0.058 Uiso 1 1 calc R . .
C37 C 0.2127(6) 0.6573(5) 0.4265(4) 0.043(2) Uani 1 1 d . . .
H37A H 0.1690 0.6168 0.4321 0.064 Uiso 1 1 calc R . .
H37B H 0.2515 0.6321 0.3999 0.064 Uiso 1 1 calc R . .
H37C H 0.1758 0.6831 0.3964 0.064 Uiso 1 1 calc R . .
C38 C 0.3484(7) 0.7796(5) 0.4970(6) 0.055(3) Uani 1 1 d . . .
H38A H 0.3851 0.7520 0.4698 0.082 Uiso 1 1 calc R . .
H38B H 0.3918 0.8188 0.5478 0.082 Uiso 1 1 calc R . .
H38C H 0.3136 0.8067 0.4672 0.082 Uiso 1 1 calc R . .
C39 C 0.1780(6) 0.9650(4) 0.6302(4) 0.031(2) Uani 1 1 d . . .
C40 C 0.1904(6) 1.0041(5) 0.7154(5) 0.048(2) Uani 1 1 d . . .
H40A H 0.2015 1.0617 0.7303 0.071 Uiso 1 1 calc R . .
H40B H 0.2449 0.9931 0.7478 0.071 Uiso 1 1 calc R . .
H40C H 0.1325 0.9823 0.7223 0.071 Uiso 1 1 calc R . .
C41 C 0.0911(6) 0.9790(5) 0.5777(5) 0.043(2) Uani 1 1 d . . .
H41A H 0.1006 1.0362 0.5904 0.064 Uiso 1 1 calc R . .
H41B H 0.0339 0.9573 0.5853 0.064 Uiso 1 1 calc R . .
H41C H 0.0835 0.9524 0.5238 0.064 Uiso 1 1 calc R . .
C42 C 0.2675(6) 1.0070(5) 0.6219(5) 0.047(2) Uani 1 1 d . . .
H42A H 0.2612 0.9854 0.5679 0.071 Uiso 1 1 calc R . .
H42B H 0.3241 0.9981 0.6539 0.071 Uiso 1 1 calc R . .
H42C H 0.2737 1.0642 0.6386 0.071 Uiso 1 1 calc R . .
C43 C -0.3150(6) 0.5752(4) 0.6337(4) 0.037(2) Uani 1 1 d . . .
H43A H -0.2766 0.5636 0.6772 0.044 Uiso 1 1 calc R . .
H43B H -0.3829 0.5530 0.6235 0.044 Uiso 1 1 calc R . .
C44 C -0.2950(5) 0.5314(4) 0.5633(5) 0.036(2) Uani 1 1 d . . .
H44A H -0.3463 0.5287 0.5171 0.043 Uiso 1 1 calc R . .
H44B H -0.2983 0.4762 0.5595 0.043 Uiso 1 1 calc R . .
C45 C -0.2185(6) 0.5789(4) 0.4662(4) 0.036(2) Uani 1 1 d . . .
H45A H -0.1609 0.6005 0.4580 0.043 Uiso 1 1 calc R . .
H45B H -0.2488 0.5240 0.4270 0.043 Uiso 1 1 calc R . .
C46 C -0.2870(6) 0.6284(4) 0.4524(4) 0.033(2) Uani 1 1 d . . .
H46A H -0.3488 0.6025 0.4522 0.040 Uiso 1 1 calc R . .
H46B H -0.2982 0.6308 0.4012 0.040 Uiso 1 1 calc R . .
C47 C -0.3433(5) 0.7453(4) 0.5522(4) 0.035(2) Uani 1 1 d . . .
H47A H -0.3253 0.8000 0.5912 0.042 Uiso 1 1 calc R . .
H47B H -0.3952 0.7418 0.5059 0.042 Uiso 1 1 calc R . .
C48 C -0.3822(5) 0.6887(5) 0.5835(4) 0.033(2) Uani 1 1 d . . .
H48A H -0.4117 0.6352 0.5417 0.040 Uiso 1 1 calc R . .
H48B H -0.4327 0.7063 0.6006 0.040 Uiso 1 1 calc R . .
C49 C 0.6286(5) 0.4989(4) 0.8695(4) 0.0262(18) Uani 1 1 d . . .
C50 C 0.6108(5) 0.4555(4) 0.7931(4) 0.0273(19) Uani 1 1 d . . .
C51 C 0.6462(6) 0.3899(5) 0.7757(5) 0.037(2) Uani 1 1 d . . .
H51 H 0.6322 0.3581 0.7232 0.044 Uiso 1 1 calc R . .
C52 C 0.7019(6) 0.3693(5) 0.8334(5) 0.037(2) Uani 1 1 d . . .
C53 C 0.7229(6) 0.4190(4) 0.9097(4) 0.035(2) Uani 1 1 d . . .
H53 H 0.7630 0.4069 0.9493 0.042 Uiso 1 1 calc R . .
C54 C 0.6889(5) 0.4849(4) 0.9314(4) 0.0291(19) Uani 1 1 d . . .
C55 C 0.7398(8) 0.2966(5) 0.8151(5) 0.055(3) Uani 1 1 d . . .
C56 C 0.8501(11) 0.3247(9) 0.8467(12) 0.174(9) Uani 1 1 d D . .
H56A H 0.8741 0.3580 0.9018 0.261 Uiso 1 1 calc R . .
H56B H 0.8706 0.3556 0.8192 0.261 Uiso 1 1 calc R . .
H56C H 0.8755 0.2784 0.8391 0.261 Uiso 1 1 calc R . .
C57 C 0.7204(14) 0.2482(8) 0.8575(12) 0.191(10) Uani 1 1 d D . .
H57A H 0.6516 0.2317 0.8451 0.287 Uiso 1 1 calc R . .
H57B H 0.7531 0.2794 0.9129 0.287 Uiso 1 1 calc R . .
H57C H 0.7434 0.2011 0.8429 0.287 Uiso 1 1 calc R . .
C58 C 0.7100(18) 0.2533(10) 0.7342(8) 0.32(2) Uani 1 1 d D . .
H58A H 0.7464 0.2145 0.7247 0.480 Uiso 1 1 calc R . .
H58B H 0.7212 0.2903 0.7094 0.480 Uiso 1 1 calc R . .
H58C H 0.6419 0.2256 0.7130 0.480 Uiso 1 1 calc R . .
C59 C 0.7138(6) 0.5383(5) 1.0145(4) 0.033(2) Uani 1 1 d . . .
C60 C 0.7639(6) 0.6236(5) 1.0300(4) 0.042(2) Uani 1 1 d . . .
H60A H 0.8221 0.6243 1.0186 0.063 Uiso 1 1 calc R . .
H60B H 0.7805 0.6572 1.0843 0.063 Uiso 1 1 calc R . .
H60C H 0.7213 0.6438 0.9971 0.063 Uiso 1 1 calc R . .
C61 C 0.6254(6) 0.5366(6) 1.0351(5) 0.051(3) Uani 1 1 d . . .
H61A H 0.5797 0.5542 1.0015 0.077 Uiso 1 1 calc R . .
H61B H 0.6434 0.5722 1.0889 0.077 Uiso 1 1 calc R . .
H61C H 0.5960 0.4823 1.0280 0.077 Uiso 1 1 calc R . .
C62 C 0.7842(6) 0.5121(5) 1.0705(4) 0.046(2) Uani 1 1 d . . .
H62A H 0.7534 0.4592 1.0658 0.069 Uiso 1 1 calc R . .
H62B H 0.8026 0.5502 1.1234 0.069 Uiso 1 1 calc R . .
H62C H 0.8411 0.5105 1.0575 0.069 Uiso 1 1 calc R . .
C63 C 0.3410(5) 0.4927(4) 0.7711(4) 0.0243(18) Uani 1 1 d . . .
C64 C 0.3576(6) 0.4207(4) 0.7701(4) 0.0298(19) Uani 1 1 d . . .
H64 H 0.4205 0.4182 0.7936 0.036 Uiso 1 1 calc R . .
C65 C 0.2829(6) 0.3532(5) 0.7351(4) 0.031(2) Uani 1 1 d . . .
H65 H 0.2950 0.3040 0.7339 0.038 Uiso 1 1 calc R . .
C66 C 0.1892(6) 0.3548(4) 0.7012(4) 0.031(2) Uani 1 1 d . . .
C67 C 0.1770(5) 0.4280(4) 0.7014(4) 0.0294(19) Uani 1 1 d . . .
H67 H 0.1144 0.4299 0.6762 0.035 Uiso 1 1 calc R . .
C68 C 0.2499(5) 0.4987(4) 0.7359(4) 0.0246(18) Uani 1 1 d . . .
C69 C 0.1049(6) 0.2808(5) 0.6658(5) 0.042(2) Uani 1 1 d . . .
C70 C 0.1290(9) 0.2131(7) 0.6749(14) 0.221(13) Uani 1 1 d . . .
H70A H 0.0717 0.1679 0.6497 0.331 Uiso 1 1 calc R . .
H70B H 0.1563 0.2234 0.7299 0.331 Uiso 1 1 calc R . .
H70C H 0.1759 0.2007 0.6515 0.331 Uiso 1 1 calc R . .
C71 C 0.0510(12) 0.2681(9) 0.5847(8) 0.177(9) Uani 1 1 d . . .
H71A H 0.0812 0.2394 0.5514 0.266 Uiso 1 1 calc R . .
H71B H 0.0512 0.3197 0.5806 0.266 Uiso 1 1 calc R . .
H71C H -0.0148 0.2369 0.5686 0.266 Uiso 1 1 calc R . .
C72 C 0.0321(9) 0.2981(7) 0.7037(10) 0.125(6) Uani 1 1 d . . .
H72A H -0.0286 0.2570 0.6729 0.188 Uiso 1 1 calc R . .
H72B H 0.0227 0.3502 0.7067 0.188 Uiso 1 1 calc R . .
H72C H 0.0559 0.2983 0.7558 0.188 Uiso 1 1 calc R . .
C73 C 0.2290(5) 0.5791(4) 0.7405(4) 0.0276(19) Uani 1 1 d . . .
C74 C 0.1258(5) 0.5677(5) 0.6883(5) 0.037(2) Uani 1 1 d . . .
H74A H 0.0812 0.5373 0.7027 0.056 Uiso 1 1 calc R . .
H74B H 0.1165 0.5387 0.6344 0.056 Uiso 1 1 calc R . .
H74C H 0.1142 0.6198 0.6946 0.056 Uiso 1 1 calc R . .
C75 C 0.2945(6) 0.6285(4) 0.7161(4) 0.034(2) Uani 1 1 d . . .
H75A H 0.2718 0.6744 0.7124 0.051 Uiso 1 1 calc R . .
H75B H 0.2940 0.5956 0.6659 0.051 Uiso 1 1 calc R . .
H75C H 0.3596 0.6470 0.7545 0.051 Uiso 1 1 calc R . .
C76 C 0.2417(6) 0.6264(4) 0.8244(4) 0.036(2) Uani 1 1 d . . .
H76A H 0.2275 0.6773 0.8287 0.054 Uiso 1 1 calc R . .
H76B H 0.3076 0.6362 0.8585 0.054 Uiso 1 1 calc R . .
H76C H 0.1982 0.5958 0.8395 0.054 Uiso 1 1 calc R . .
C77 C 0.6374(5) 0.7178(4) 0.8912(4) 0.031(2) Uani 1 1 d . . .
C78 C 0.7119(6) 0.7103(4) 0.8664(4) 0.0305(19) Uani 1 1 d . . .
H78 H 0.7001 0.6731 0.8163 0.037 Uiso 1 1 calc R . .
C79 C 0.8034(6) 0.7564(5) 0.9134(5) 0.037(2) Uani 1 1 d . . .
H79 H 0.8544 0.7520 0.8956 0.045 Uiso 1 1 calc R . .
C80 C 0.8206(6) 0.8099(4) 0.9883(4) 0.031(2) Uani 1 1 d . . .
C81 C 0.7434(6) 0.8179(4) 1.0093(4) 0.036(2) Uani 1 1 d . . .
H81 H 0.7550 0.8561 1.0588 0.044 Uiso 1 1 calc R . .
C82 C 0.6494(6) 0.7737(4) 0.9629(4) 0.032(2) Uani 1 1 d . . .
C83 C 0.9240(6) 0.8567(5) 1.0424(5) 0.041(2) Uani 1 1 d . . .
C84 C 0.9856(7) 0.8020(6) 1.0490(6) 0.076(4) Uani 1 1 d . . .
H84A H 0.9618 0.7657 1.0705 0.114 Uiso 1 1 calc R . .
H84B H 1.0512 0.8332 1.0830 0.114 Uiso 1 1 calc R . .
H84C H 0.9843 0.7713 0.9978 0.114 Uiso 1 1 calc R . .
C85 C 0.9601(7) 0.9158(6) 1.0105(6) 0.064(3) Uani 1 1 d . . .
H85A H 0.9671 0.8866 0.9622 0.095 Uiso 1 1 calc R . .
H85B H 1.0219 0.9520 1.0480 0.095 Uiso 1 1 calc R . .
H85C H 0.9142 0.9465 1.0008 0.095 Uiso 1 1 calc R . .
C86 C 0.9300(7) 0.9065(6) 1.1226(5) 0.064(3) Uani 1 1 d . . .
H86A H 0.8902 0.9430 1.1188 0.096 Uiso 1 1 calc R . .
H86B H 0.9963 0.9371 1.1547 0.096 Uiso 1 1 calc R . .
H86C H 0.9073 0.8715 1.1457 0.096 Uiso 1 1 calc R . .
C87 C 0.5677(6) 0.7866(5) 0.9909(5) 0.047(2) Uani 1 1 d . . .
C88 C 0.4912(6) 0.8049(5) 0.9316(5) 0.047(2) Uani 1 1 d . . .
H88A H 0.4651 0.7594 0.8820 0.070 Uiso 1 1 calc R . .
H88B H 0.5203 0.8521 0.9250 0.070 Uiso 1 1 calc R . .
H88C H 0.4398 0.8147 0.9502 0.070 Uiso 1 1 calc R . .
C89 C 0.6036(7) 0.8589(6) 1.0686(5) 0.068(3) Uani 1 1 d . . .
H89A H 0.5497 0.8672 1.0844 0.103 Uiso 1 1 calc R . .
H89B H 0.6327 0.9065 1.0627 0.103 Uiso 1 1 calc R . .
H89C H 0.6509 0.8488 1.1080 0.103 Uiso 1 1 calc R . .
C90 C 0.5234(7) 0.7138(5) 1.0024(5) 0.052(3) Uani 1 1 d . . .
H90A H 0.5725 0.7027 1.0397 0.078 Uiso 1 1 calc R . .
H90B H 0.4967 0.6679 0.9531 0.078 Uiso 1 1 calc R . .
H90C H 0.4727 0.7240 1.0217 0.078 Uiso 1 1 calc R . .
O1 O 0.0505(3) 0.8380(3) 0.7594(3) 0.0318(13) Uani 1 1 d . . .
O2 O -0.0599(4) 0.9132(3) 0.7067(3) 0.0299(13) Uani 1 1 d . . .
O3 O 0.0277(4) 0.8584(3) 0.6375(3) 0.0338(14) Uani 1 1 d . . .
O4 O 0.5854(3) 0.5608(3) 0.8863(3) 0.0263(12) Uani 1 1 d . . .
O5 O 0.4168(3) 0.5624(3) 0.8126(3) 0.0271(12) Uani 1 1 d . . .
O6 O 0.5458(3) 0.6674(3) 0.8423(3) 0.0275(12) Uani 1 1 d . . .
P1 P -0.03165(15) 0.83112(12) 0.68303(12) 0.0303(5) Uani 1 1 d . . .
P2 P 0.52166(14) 0.57260(11) 0.81215(11) 0.0255(5) Uani 1 1 d . . .
S1 S -0.29111(14) 0.68206(12) 0.66408(11) 0.0316(5) Uani 1 1 d . . .
S2 S -0.18114(15) 0.57384(11) 0.56074(11) 0.0318(5) Uani 1 1 d . . .
S3 S -0.24141(15) 0.73015(11) 0.52642(11) 0.0327(5) Uani 1 1 d . . .
Cl1 Cl 0.45508(13) 0.55492(11) 0.63322(10) 0.0305(5) Uani 1 1 d . . .
Cl2 Cl 0.54829(13) 0.39403(11) 0.60710(10) 0.0308(5) Uani 1 1 d . . .
Pd1 Pd -0.13922(4) 0.71825(3) 0.63794(3) 0.0276(2) Uani 1 1 d . . .
Pd2 Pd 0.53632(4) 0.49287(3) 0.71293(3) 0.02418(19) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
C02' C01 C02 109(2) . . ?
N01 C02 C01 170(4) . . ?
N01' C02' C01 171(6) . . ?
C2 C1 C6 123.9(7) . . ?
C2 C1 O1 117.4(6) . . ?
C6 C1 O1 118.7(7) . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 Pd1 119.7(5) . . ?
C3 C2 Pd1 122.0(5) . . ?
C2 C3 C4 121.2(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.5(7) . . ?
C5 C4 C7 123.9(6) . . ?
C3 C4 C7 118.6(7) . . ?
C6 C5 C4 124.4(7) . . ?
C6 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C5 C6 C1 114.7(7) . . ?
C5 C6 C11 123.0(6) . . ?
C1 C6 C11 122.3(7) . . ?
C9 C7 C10 108.5(6) . . ?
C9 C7 C4 111.8(7) . . ?
C10 C7 C4 109.7(7) . . ?
C9 C7 C8 107.7(7) . . ?
C10 C7 C8 108.1(7) . . ?
C4 C7 C8 110.9(6) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.2(6) . . ?
C13 C11 C14 107.9(6) . . ?
C6 C11 C14 111.8(7) . . ?
C13 C11 C12 108.8(7) . . ?
C6 C11 C12 110.8(6) . . ?
C14 C11 C12 107.2(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O2 119.5(7) . . ?
C16 C15 C20 121.4(8) . . ?
O2 C15 C20 119.0(7) . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.6(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 116.4(8) . . ?
C17 C18 C21 120.5(8) . . ?
C19 C18 C21 123.0(8) . . ?
C20 C19 C18 125.7(8) . . ?
C20 C19 H19 117.1 . . ?
C18 C19 H19 117.1 . . ?
C19 C20 C15 115.1(8) . . ?
C19 C20 C25 121.7(7) . . ?
C15 C20 C25 123.2(8) . . ?
C24 C21 C18 114.7(9) . . ?
C24 C21 C23 110.4(10) . . ?
C18 C21 C23 110.5(8) . . ?
C24 C21 C22 107.9(10) . . ?
C18 C21 C22 107.9(8) . . ?
C23 C21 C22 105.0(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 108.3(7) . . ?
C28 C25 C26 107.0(7) . . ?
C27 C25 C26 109.5(8) . . ?
C28 C25 C20 112.0(7) . . ?
C27 C25 C20 110.0(7) . . ?
C26 C25 C20 110.1(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 123.0(7) . . ?
C34 C29 O3 117.3(6) . . ?
C30 C29 O3 119.5(7) . . ?
C31 C30 C29 118.4(8) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 122.7(7) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 C33 116.6(7) . . ?
C31 C32 C35 122.2(7) . . ?
C33 C32 C35 121.1(8) . . ?
C32 C33 C34 123.6(8) . . ?
C32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C29 C34 C33 115.6(7) . . ?
C29 C34 C39 123.4(7) . . ?
C33 C34 C39 121.0(7) . . ?
C38 C35 C36 107.4(7) . . ?
C38 C35 C32 113.7(7) . . ?
C36 C35 C32 109.4(6) . . ?
C38 C35 C37 108.7(7) . . ?
C36 C35 C37 109.1(6) . . ?
C32 C35 C37 108.5(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C41 108.6(6) . . ?
C34 C39 C40 111.2(6) . . ?
C41 C39 C40 110.8(7) . . ?
C34 C39 C42 111.8(6) . . ?
C41 C39 C42 107.6(6) . . ?
C40 C39 C42 106.8(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 S1 116.9(6) . . ?
C44 C43 H43A 108.1 . . ?
S1 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
S1 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 S2 116.1(6) . . ?
C43 C44 H44A 108.3 . . ?
S2 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
S2 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 S2 116.0(6) . . ?
C46 C45 H45A 108.3 . . ?
S2 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
S2 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 S3 112.1(5) . . ?
C45 C46 H46A 109.2 . . ?
S3 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
S3 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 S3 116.5(5) . . ?
C48 C47 H47A 108.2 . . ?
S3 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
S3 C47 H47B 108.2 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 S1 112.9(5) . . ?
C47 C48 H48A 109.0 . . ?
S1 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
S1 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 O4 117.9(6) . . ?
C50 C49 C54 123.5(7) . . ?
O4 C49 C54 118.6(6) . . ?
C49 C50 C51 118.1(6) . . ?
C49 C50 Pd2 118.0(5) . . ?
C51 C50 Pd2 123.9(6) . . ?
C50 C51 C52 121.7(8) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 117.2(7) . . ?
C53 C52 C55 120.5(6) . . ?
C51 C52 C55 122.3(7) . . ?
C54 C53 C52 124.3(7) . . ?
C54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C53 C54 C49 114.9(7) . . ?
C53 C54 C59 123.1(6) . . ?
C49 C54 C59 121.9(7) . . ?
C58 C55 C57 114.3(13) . . ?
C58 C55 C52 112.0(7) . . ?
C57 C55 C52 111.7(9) . . ?
C58 C55 C56 106.3(14) . . ?
C57 C55 C56 103.3(11) . . ?
C52 C55 C56 108.7(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 C61 111.2(7) . . ?
C54 C59 C60 110.4(6) . . ?
C61 C59 C60 110.1(7) . . ?
C54 C59 C62 111.5(6) . . ?
C61 C59 C62 107.3(7) . . ?
C60 C59 C62 106.1(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 121.9(7) . . ?
C64 C63 O5 119.1(6) . . ?
C68 C63 O5 118.9(6) . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.8(7) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C67 C66 C65 116.1(7) . . ?
C67 C66 C69 121.7(7) . . ?
C65 C66 C69 122.2(7) . . ?
C66 C67 C68 124.8(7) . . ?
C66 C67 H67 117.6 . . ?
C68 C67 H67 117.6 . . ?
C67 C68 C63 115.6(6) . . ?
C67 C68 C73 121.6(6) . . ?
C63 C68 C73 122.7(7) . . ?
C70 C69 C71 113.9(13) . . ?
C70 C69 C66 114.3(8) . . ?
C71 C69 C66 109.1(8) . . ?
C70 C69 C72 107.6(12) . . ?
C71 C69 C72 102.3(11) . . ?
C66 C69 C72 108.8(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 C73 C76 109.3(6) . . ?
C75 C73 C74 106.6(6) . . ?
C76 C73 C74 108.0(6) . . ?
C75 C73 C68 113.2(6) . . ?
C76 C73 C68 107.8(6) . . ?
C74 C73 C68 111.8(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 122.6(7) . . ?
C78 C77 O6 118.6(7) . . ?
C82 C77 O6 118.9(7) . . ?
C79 C78 C77 120.6(7) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 119.2(8) . . ?
C78 C79 H79 120.4 . . ?
C80 C79 H79 120.4 . . ?
C81 C80 C79 118.0(7) . . ?
C81 C80 C83 123.2(7) . . ?
C79 C80 C83 118.8(8) . . ?
C80 C81 C82 124.5(7) . . ?
C80 C81 H81 117.7 . . ?
C82 C81 H81 117.7 . . ?
C81 C82 C77 114.9(8) . . ?
C81 C82 C87 121.0(7) . . ?
C77 C82 C87 124.1(7) . . ?
C84 C83 C86 108.9(8) . . ?
C84 C83 C85 111.1(8) . . ?
C86 C83 C85 106.0(7) . . ?
C84 C83 C80 111.0(7) . . ?
C86 C83 C80 111.7(7) . . ?
C85 C83 C80 107.9(7) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C90 C87 C82 111.0(7) . . ?
C90 C87 C89 108.0(8) . . ?
C82 C87 C89 111.0(7) . . ?
C90 C87 C88 110.2(7) . . ?
C82 C87 C88 109.4(7) . . ?
C89 C87 C88 107.2(7) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C1 O1 P1 113.9(4) . . ?
C15 O2 P1 121.6(5) . . ?
C29 O3 P1 128.5(5) . . ?
C49 O4 P2 114.1(4) . . ?
C63 O5 P2 125.9(4) . . ?
C77 O6 P2 122.7(4) . . ?
O3 P1 O1 102.3(3) . . ?
O3 P1 O2 92.6(3) . . ?
O1 P1 O2 104.9(3) . . ?
O3 P1 Pd1 125.0(2) . . ?
O1 P1 Pd1 108.9(2) . . ?
O2 P1 Pd1 120.3(2) . . ?
O5 P2 O4 107.1(3) . . ?
O5 P2 O6 93.6(3) . . ?
O4 P2 O6 101.5(3) . . ?
O5 P2 Pd2 116.4(2) . . ?
O4 P2 Pd2 108.30(19) . . ?
O6 P2 Pd2 127.6(2) . . ?
C43 S1 C48 100.4(4) . . ?
C43 S1 Pd1 101.8(3) . . ?
C48 S1 Pd1 102.2(3) . . ?
C45 S2 C44 101.3(4) . . ?
C45 S2 Pd1 97.4(3) . . ?
C44 S2 Pd1 105.6(3) . . ?
C47 S3 C46 102.9(4) . . ?
C47 S3 Pd1 101.6(2) . . ?
C46 S3 Pd1 104.6(2) . . ?
C2 Pd1 P1 80.0(2) . . ?
C2 Pd1 S3 178.0(2) . . ?
P1 Pd1 S3 98.09(8) . . ?
C2 Pd1 S2 94.3(2) . . ?
P1 Pd1 S2 144.69(8) . . ?
S3 Pd1 S2 87.55(7) . . ?
C2 Pd1 S1 95.5(2) . . ?
P1 Pd1 S1 130.64(8) . . ?
S3 Pd1 S1 85.53(7) . . ?
S2 Pd1 S1 84.41(7) . . ?
C50 Pd2 P2 81.1(2) . . ?
C50 Pd2 Cl2 94.9(2) . . ?
P2 Pd2 Cl2 174.20(8) . . ?
C50 Pd2 Cl1 171.8(2) . . ?
P2 Pd2 Cl1 91.64(7) . . ?
Cl2 Pd2 Cl1 92.61(7) . . ?
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
C01 C02' 1.46(6) . ?
C01 C02 1.80(4) . ?
C02 N01 1.41(5) . ?
C02' N01' 1.11(6) . ?
C1 C2 1.383(10) . ?
C1 C6 1.411(9) . ?
C1 O1 1.412(8) . ?
C2 C3 1.386(10) . ?
C2 Pd1 2.039(6) . ?
C3 C4 1.404(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(10) . ?
C4 C7 1.535(10) . ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
C6 C11 1.530(11) . ?
C7 C9 1.530(10) . ?
C7 C10 1.534(10) . ?
C7 C8 1.542(11) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.522(10) . ?
C11 C14 1.539(10) . ?
C11 C12 1.549(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.377(11) . ?
C15 O2 1.401(9) . ?
C15 C20 1.410(10) . ?
C16 C17 1.381(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(11) . ?
C18 C21 1.513(12) . ?
C19 C20 1.374(11) . ?
C19 H19 0.9500 . ?
C20 C25 1.544(11) . ?
C21 C24 1.493(13) . ?
C21 C23 1.515(13) . ?
C21 C22 1.557(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.529(11) . ?
C25 C27 1.531(12) . ?
C25 C26 1.537(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.368(10) . ?
C29 C30 1.399(10) . ?
C29 O3 1.411(9) . ?
C30 C31 1.374(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(10) . ?
C32 C35 1.535(11) . ?
C33 C34 1.409(10) . ?
C33 H33 0.9500 . ?
C34 C39 1.524(10) . ?
C35 C38 1.516(11) . ?
C35 C36 1.529(10) . ?
C35 C37 1.541(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.535(10) . ?
C39 C40 1.542(11) . ?
C39 C42 1.546(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.514(11) . ?
C43 S1 1.811(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 S2 1.818(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(10) . ?
C45 S2 1.816(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 S3 1.840(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.505(10) . ?
C47 S3 1.813(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 S1 1.827(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.380(10) . ?
C49 O4 1.405(8) . ?
C49 C54 1.418(9) . ?
C50 C51 1.388(10) . ?
C50 Pd2 2.031(7) . ?
C51 C52 1.401(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(11) . ?
C52 C55 1.526(11) . ?
C53 C54 1.388(10) . ?
C53 H53 0.9500 . ?
C54 C59 1.513(11) . ?
C55 C58 1.426(15) . ?
C55 C57 1.457(15) . ?
C55 C56 1.549(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.523(11) . ?
C59 C60 1.530(11) . ?
C59 C62 1.548(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.386(9) . ?
C63 C68 1.398(9) . ?
C63 O5 1.403(9) . ?
C64 C65 1.371(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(10) . ?
C66 C69 1.527(11) . ?
C67 C68 1.394(10) . ?
C67 H67 0.9500 . ?
C68 C73 1.546(9) . ?
C69 C70 1.405(14) . ?
C69 C71 1.485(16) . ?
C69 C72 1.536(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.533(11) . ?
C73 C76 1.542(10) . ?
C73 C74 1.544(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.378(11) . ?
C77 C82 1.397(11) . ?
C77 O6 1.407(9) . ?
C78 C79 1.377(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.410(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(11) . ?
C80 C83 1.539(11) . ?
C81 C82 1.396(11) . ?
C81 H81 0.9500 . ?
C82 C87 1.531(12) . ?
C83 C84 1.492(11) . ?
C83 C86 1.521(12) . ?
C83 C85 1.534(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C90 1.523(12) . ?
C87 C89 1.550(11) . ?
C87 C88 1.551(11) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O1 P1 1.599(5) . ?
O2 P1 1.603(5) . ?
O3 P1 1.587(6) . ?
O4 P2 1.598(5) . ?
O5 P2 1.589(5) . ?
O6 P2 1.600(5) . ?
P1 Pd1 2.174(2) . ?
P2 Pd2 2.139(2) . ?
S1 Pd1 2.563(2) . ?
S2 Pd1 2.478(2) . ?
S3 Pd1 2.384(2) . ?
Cl1 Pd2 2.3960(18) . ?
Cl2 Pd2 2.372(2) . ?
