#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104350.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_7104350
loop_
_publ_author_name
'Weilandt, Torsten'
'Kiehne, Ulf'
'Schnakenburg, Gregor'
'Lützen, Arne'
_publ_section_title
;
 Diastereoselective self-assembly of dinuclear heterochiral
 metallosupramolecular rhombs in a self-discriminating process.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2320
_journal_page_last               2322
_journal_paper_doi               10.1039/b819335e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'C92 H84 N8 P4 Pd2, 2(C H2 Cl2), 4(C F3 O3 S), H2 O '
_chemical_formula_sum            'C98 H90 Cl4 F12 N8 O13 P4 Pd2 S4'
_chemical_formula_weight         2422.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7860(4)
_cell_length_b                   37.4440(10)
_cell_length_c                   16.4080(4)
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     10162.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130590
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.93467
_exptl_absorpt_correction_T_min  0.79806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'pale yellow transparent'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.340
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         29046
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0625
_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)+(0.1212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                18542
_reflns_number_total             29046
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b819335e.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 21/c'
_cod_database_code               7104350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2743(2) 0.05946(11) 0.0399(2) 0.0282(8) Uani 1 1 d . . .
C2 C 0.3029(2) 0.02388(10) 0.0500(2) 0.0284(8) Uani 1 1 d . . .
C3 C 0.3852(2) 0.01643(11) 0.0666(3) 0.0294(9) Uani 1 1 d . . .
H3A H 0.4225 0.0354 0.0742 0.035 Uiso 1 1 calc R . .
C4 C 0.4108(2) -0.01833(11) 0.0716(2) 0.0314(9) Uani 1 1 d . . .
C5 C 0.3530(2) -0.04629(10) 0.0582(2) 0.0278(9) Uani 1 1 d . . .
C6 C 0.2721(2) -0.03864(10) 0.0434(2) 0.0265(8) Uani 1 1 d . . .
C7 C 0.2470(2) -0.00364(10) 0.0398(2) 0.0277(8) Uani 1 1 d . . .
H7A H 0.1923 0.0017 0.0305 0.033 Uiso 1 1 calc R . .
C8 C 0.4991(2) -0.02634(12) 0.0927(3) 0.0386(10) Uani 1 1 d . . .
H8A H 0.5163 -0.0455 0.1364 0.058 Uiso 1 1 calc R . .
H8B H 0.5312 -0.0048 0.1162 0.058 Uiso 1 1 calc R . .
H8C H 0.5071 -0.0339 0.0393 0.058 Uiso 1 1 calc R . .
C9 C 0.2099(3) -0.06794(11) 0.0263(3) 0.0324(9) Uani 1 1 d . . .
H9A H 0.1933 -0.0702 0.0774 0.039 Uiso 1 1 calc R . .
H9B H 0.1615 -0.0616 -0.0253 0.039 Uiso 1 1 calc R . .
C10 C 0.3228(3) -0.10725(11) 0.0779(3) 0.0389(11) Uani 1 1 d . . .
H10A H 0.3200 -0.1033 0.1365 0.047 Uiso 1 1 calc R . .
H10B H 0.3415 -0.1320 0.0759 0.047 Uiso 1 1 calc R . .
C11 C 0.3958(3) -0.09492(11) -0.0128(3) 0.0331(9) Uani 1 1 d . . .
H11A H 0.4305 -0.1164 0.0029 0.040 Uiso 1 1 calc R . .
H11B H 0.4253 -0.0761 -0.0315 0.040 Uiso 1 1 calc R . .
C12 C 0.3179(3) -0.10370(10) -0.0879(3) 0.0282(9) Uani 1 1 d . . .
C13 C 0.2440(3) -0.10512(10) -0.0759(3) 0.0301(9) Uani 1 1 d . . .
C14 C 0.1713(3) -0.11010(11) -0.1476(3) 0.0353(10) Uani 1 1 d . . .
C15 C 0.1732(3) -0.11501(12) -0.2289(3) 0.0356(10) Uani 1 1 d . . .
H15A H 0.1243 -0.1184 -0.2777 0.043 Uiso 1 1 calc R . .
C16 C 0.2474(3) -0.11515(11) -0.2409(3) 0.0298(9) Uani 1 1 d . . .
C17 C 0.3191(3) -0.10917(10) -0.1713(3) 0.0287(9) Uani 1 1 d . . .
H17A H 0.3689 -0.1088 -0.1803 0.034 Uiso 1 1 calc R . .
C18 C 0.0912(3) -0.11091(15) -0.1353(4) 0.0565(15) Uani 1 1 d . . .
H18A H 0.0726 -0.0864 -0.1331 0.085 Uiso 1 1 calc R . .
H18B H 0.0977 -0.1232 -0.0803 0.085 Uiso 1 1 calc R . .
H18C H 0.0512 -0.1237 -0.1844 0.085 Uiso 1 1 calc R . .
C19 C 0.2496(2) -0.12184(11) -0.3262(3) 0.0281(8) Uani 1 1 d . . .
C20 C 0.2292(2) -0.05182(11) -0.5485(2) 0.0253(8) Uani 1 1 d . . .
C21 C 0.2216(2) -0.01368(10) -0.5559(2) 0.0245(8) Uani 1 1 d . . .
C22 C 0.1486(2) 0.00402(11) -0.5951(2) 0.0286(8) Uani 1 1 d . . .
H22A H 0.1004 -0.0095 -0.6202 0.034 Uiso 1 1 calc R . .
C23 C 0.1447(2) 0.04063(11) -0.5986(2) 0.0281(9) Uani 1 1 d . . .
C24 C 0.2171(2) 0.06039(10) -0.5589(2) 0.0246(8) Uani 1 1 d . . .
C25 C 0.2911(2) 0.04281(10) -0.5202(2) 0.0246(8) Uani 1 1 d . . .
C26 C 0.2925(2) 0.00566(10) -0.5193(2) 0.0257(8) Uani 1 1 d . . .
H26A H 0.3425 -0.0065 -0.4933 0.031 Uiso 1 1 calc R . .
C27 C 0.0658(2) 0.05932(12) -0.6474(3) 0.0389(11) Uani 1 1 d . . .
H27A H 0.0406 0.0666 -0.6060 0.058 Uiso 1 1 calc R . .
H27B H 0.0295 0.0430 -0.6911 0.058 Uiso 1 1 calc R . .
H27C H 0.0760 0.0805 -0.6770 0.058 Uiso 1 1 calc R . .
C28 C 0.3687(2) 0.06311(11) -0.4760(3) 0.0291(9) Uani 1 1 d . . .
H28A H 0.4002 0.0514 -0.4197 0.035 Uiso 1 1 calc R . .
H28B H 0.4013 0.0624 -0.5136 0.035 Uiso 1 1 calc R . .
C29 C 0.2945(3) 0.11381(11) -0.5419(3) 0.0334(9) Uani 1 1 d . . .
H29A H 0.2912 0.1401 -0.5381 0.040 Uiso 1 1 calc R . .
H29B H 0.3130 0.1082 -0.5905 0.040 Uiso 1 1 calc R . .
C30 C 0.1830(3) 0.11437(12) -0.4966(3) 0.0359(10) Uani 1 1 d . . .
H30A H 0.1344 0.1010 -0.4984 0.043 Uiso 1 1 calc R . .
H30B H 0.1668 0.1394 -0.5130 0.043 Uiso 1 1 calc R . .
C31 C 0.2459(2) 0.11328(10) -0.4042(2) 0.0276(8) Uani 1 1 d . . .
C32 C 0.3268(2) 0.10448(10) -0.3881(2) 0.0275(8) Uani 1 1 d . . .
C33 C 0.3840(2) 0.10121(10) -0.3020(2) 0.0263(8) Uani 1 1 d . . .
C34 C 0.3587(2) 0.10762(10) -0.2333(2) 0.0272(8) Uani 1 1 d . . .
H34A H 0.3961 0.1055 -0.1748 0.033 Uiso 1 1 calc R . .
C35 C 0.2776(3) 0.11731(11) -0.2493(2) 0.0289(9) Uani 1 1 d . . .
C36 C 0.2212(2) 0.12000(10) -0.3347(2) 0.0276(8) Uani 1 1 d . . .
H36A H 0.1667 0.1263 -0.3450 0.033 Uiso 1 1 calc R . .
C37 C 0.4703(2) 0.09295(11) -0.2839(2) 0.0308(9) Uani 1 1 d . . .
H37A H 0.5036 0.1019 -0.2257 0.046 Uiso 1 1 calc R . .
H37B H 0.4870 0.1044 -0.3282 0.046 Uiso 1 1 calc R . .
H37C H 0.4772 0.0670 -0.2859 0.046 Uiso 1 1 calc R . .
C38 C 0.2544(2) 0.12501(11) -0.1761(3) 0.0272(8) Uani 1 1 d . . .
C39 C 0.0567(2) 0.20556(12) -0.0475(3) 0.0325(9) Uani 1 1 d . . .
H39A H 0.0476 0.2310 -0.0646 0.039 Uiso 1 1 calc R . .
H39B H 0.0113 0.1918 -0.0894 0.039 Uiso 1 1 calc R . .
C40 C 0.0527(2) 0.20158(11) 0.0435(3) 0.0298(9) Uani 1 1 d . . .
H40A H 0.0031 0.2134 0.0439 0.036 Uiso 1 1 calc R . .
H40B H 0.0997 0.2140 0.0867 0.036 Uiso 1 1 calc R . .
C41 C 0.0527(2) 0.16260(10) 0.0715(3) 0.0261(8) Uani 1 1 d . . .
H41A H 0.0110 0.1493 0.0240 0.031 Uiso 1 1 calc R . .
H41B H 0.0380 0.1617 0.1241 0.031 Uiso 1 1 calc R . .
C42 C 0.2274(2) 0.22363(10) -0.0071(2) 0.0243(8) Uani 1 1 d . . .
C43 C 0.3064(3) 0.21573(12) 0.0034(3) 0.0344(10) Uani 1 1 d . . .
H43A H 0.3188 0.1935 -0.0164 0.041 Uiso 1 1 calc R . .
C44 C 0.3687(3) 0.24064(14) 0.0434(3) 0.0451(12) Uani 1 1 d . . .
H44A H 0.4229 0.2353 0.0502 0.054 Uiso 1 1 calc R . .
C45 C 0.3503(3) 0.27271(14) 0.0723(3) 0.0489(14) Uani 1 1 d . . .
H45A H 0.3920 0.2895 0.0996 0.059 Uiso 1 1 calc R . .
C46 C 0.2721(4) 0.28045(13) 0.0617(3) 0.0532(15) Uani 1 1 d . . .
H46A H 0.2600 0.3027 0.0820 0.064 Uiso 1 1 calc R . .
C47 C 0.2098(3) 0.25624(11) 0.0217(3) 0.0349(10) Uani 1 1 d . . .
H47A H 0.1557 0.2621 0.0141 0.042 Uiso 1 1 calc R . .
C48 C 0.1247(2) 0.19519(11) -0.1780(2) 0.0269(8) Uani 1 1 d . . .
C49 C 0.0630(3) 0.17411(11) -0.2341(3) 0.0314(9) Uani 1 1 d . . .
H49A H 0.0333 0.1586 -0.2111 0.038 Uiso 1 1 calc R . .
C50 C 0.0450(3) 0.17580(12) -0.3239(3) 0.0357(10) Uani 1 1 d . . .
H50A H 0.0025 0.1616 -0.3626 0.043 Uiso 1 1 calc R . .
C51 C 0.0893(3) 0.19826(12) -0.3571(3) 0.0407(11) Uani 1 1 d . . .
H51A H 0.0769 0.1996 -0.4185 0.049 Uiso 1 1 calc R . .
C52 C 0.1514(3) 0.21873(13) -0.3003(3) 0.0388(11) Uani 1 1 d . . .
H52A H 0.1825 0.2336 -0.3227 0.047 Uiso 1 1 calc R . .
C53 C 0.1682(3) 0.21758(12) -0.2110(3) 0.0334(9) Uani 1 1 d . . .
H53A H 0.2098 0.2322 -0.1724 0.040 Uiso 1 1 calc R . .
C54 C 0.2199(2) 0.16457(10) 0.1892(2) 0.0241(8) Uani 1 1 d . . .
C55 C 0.2968(2) 0.17331(11) 0.1910(2) 0.0312(9) Uani 1 1 d . . .
H55A H 0.3135 0.1659 0.1450 0.037 Uiso 1 1 calc R . .
C56 C 0.3489(3) 0.19309(13) 0.2614(3) 0.0407(11) Uani 1 1 d . . .
H56A H 0.4010 0.1994 0.2626 0.049 Uiso 1 1 calc R . .
C57 C 0.3256(3) 0.20338(12) 0.3286(3) 0.0379(11) Uani 1 1 d . . .
H57A H 0.3613 0.2169 0.3761 0.045 Uiso 1 1 calc R . .
C58 C 0.2497(3) 0.19406(11) 0.3270(3) 0.0369(11) Uani 1 1 d . . .
H58A H 0.2339 0.2011 0.3740 0.044 Uiso 1 1 calc R . .
C59 C 0.1968(3) 0.17481(11) 0.2582(2) 0.0301(9) Uani 1 1 d . . .
H59A H 0.1449 0.1685 0.2579 0.036 Uiso 1 1 calc R . .
C60 C 0.1376(2) 0.09568(10) 0.1311(2) 0.0250(8) Uani 1 1 d . . .
C61 C 0.0705(3) 0.07535(10) 0.0818(3) 0.0293(9) Uani 1 1 d . . .
H61A H 0.0292 0.0856 0.0326 0.035 Uiso 1 1 calc R . .
C62 C 0.0648(3) 0.04058(12) 0.1048(3) 0.0370(10) Uani 1 1 d . . .
H62A H 0.0188 0.0268 0.0717 0.044 Uiso 1 1 calc R . .
C63 C 0.1255(3) 0.02521(11) 0.1760(3) 0.0359(10) Uani 1 1 d . . .
H63A H 0.1205 0.0012 0.1919 0.043 Uiso 1 1 calc R . .
C64 C 0.1923(3) 0.04486(11) 0.2233(3) 0.0340(10) Uani 1 1 d . . .
H64A H 0.2346 0.0341 0.2706 0.041 Uiso 1 1 calc R . .
C65 C 0.1989(3) 0.08080(10) 0.2023(2) 0.0285(9) Uani 1 1 d . . .
H65A H 0.2444 0.0947 0.2362 0.034 Uiso 1 1 calc R . .
C66 C 0.4372(2) -0.19787(10) -0.4570(2) 0.0250(8) Uani 1 1 d . . .
H66A H 0.4777 -0.1824 -0.4138 0.030 Uiso 1 1 calc R . .
H66B H 0.4507 -0.2229 -0.4376 0.030 Uiso 1 1 calc R . .
C67 C 0.4470(2) -0.19352(10) -0.5442(3) 0.0268(8) Uani 1 1 d . . .
H67A H 0.4036 -0.2070 -0.5894 0.032 Uiso 1 1 calc R . .
H67B H 0.4995 -0.2039 -0.5400 0.032 Uiso 1 1 calc R . .
C68 C 0.4438(2) -0.15450(10) -0.5726(2) 0.0256(8) Uani 1 1 d . . .
H68A H 0.4617 -0.1529 -0.6230 0.031 Uiso 1 1 calc R . .
H68B H 0.4821 -0.1404 -0.5240 0.031 Uiso 1 1 calc R . .
C69 C 0.3561(2) -0.19564(10) -0.3395(2) 0.0250(8) Uani 1 1 d . . .
C70 C 0.3092(2) -0.21990(11) -0.3156(2) 0.0289(9) Uani 1 1 d . . .
H70A H 0.2660 -0.2319 -0.3593 0.035 Uiso 1 1 calc R . .
C71 C 0.3254(3) -0.22661(12) -0.2275(3) 0.0351(10) Uani 1 1 d . . .
H71A H 0.2927 -0.2429 -0.2110 0.042 Uiso 1 1 calc R . .
C72 C 0.3889(3) -0.20967(12) -0.1642(3) 0.0390(11) Uani 1 1 d . . .
H72A H 0.4009 -0.2148 -0.1041 0.047 Uiso 1 1 calc R . .
C73 C 0.4354(3) -0.18517(12) -0.1878(3) 0.0346(10) Uani 1 1 d . . .
H73A H 0.4786 -0.1733 -0.1439 0.042 Uiso 1 1 calc R . .
C74 C 0.4191(3) -0.17800(11) -0.2750(3) 0.0322(9) Uani 1 1 d . . .
H74A H 0.4508 -0.1610 -0.2911 0.039 Uiso 1 1 calc R . .
C75 C 0.2677(2) -0.22162(10) -0.5146(2) 0.0254(8) Uani 1 1 d . . .
C76 C 0.2944(3) -0.25613(10) -0.5197(2) 0.0264(8) Uani 1 1 d . . .
H76A H 0.3503 -0.2618 -0.4937 0.032 Uiso 1 1 calc R . .
C77 C 0.2387(3) -0.28237(11) -0.5630(3) 0.0335(9) Uani 1 1 d . . .
H77A H 0.2569 -0.3058 -0.5681 0.040 Uiso 1 1 calc R . .
C78 C 0.1562(3) -0.27443(12) -0.5992(3) 0.0366(10) Uani 1 1 d . . .
H78A H 0.1180 -0.2923 -0.6284 0.044 Uiso 1 1 calc R . .
C79 C 0.1317(3) -0.24072(13) -0.5919(3) 0.0438(12) Uani 1 1 d . . .
H79A H 0.0756 -0.2353 -0.6160 0.053 Uiso 1 1 calc R . .
C80 C 0.1866(3) -0.21359(12) -0.5500(3) 0.0391(10) Uani 1 1 d . . .
H80A H 0.1681 -0.1901 -0.5461 0.047 Uiso 1 1 calc R . .
C81 C 0.3538(2) -0.08935(9) -0.6375(2) 0.0214(7) Uani 1 1 d . . .
C82 C 0.2953(3) -0.07508(10) -0.7114(2) 0.0271(8) Uani 1 1 d . . .
H82A H 0.2507 -0.0891 -0.7465 0.033 Uiso 1 1 calc R . .
C83 C 0.3030(3) -0.03976(11) -0.7337(3) 0.0315(9) Uani 1 1 d . . .
H83A H 0.2628 -0.0297 -0.7841 0.038 Uiso 1 1 calc R . .
C84 C 0.3666(3) -0.01944(11) -0.6850(3) 0.0339(10) Uani 1 1 d . . .
H84A H 0.3718 0.0044 -0.7022 0.041 Uiso 1 1 calc R . .
C85 C 0.4242(3) -0.03360(11) -0.6097(3) 0.0331(9) Uani 1 1 d . . .
H85A H 0.4683 -0.0192 -0.5749 0.040 Uiso 1 1 calc R . .
C86 C 0.4180(2) -0.06852(10) -0.5846(3) 0.0279(8) Uani 1 1 d . . .
H86A H 0.4569 -0.0780 -0.5324 0.033 Uiso 1 1 calc R . .
C87 C 0.2811(2) -0.15817(10) -0.7011(2) 0.0243(8) Uani 1 1 d . . .
C88 C 0.3130(3) -0.16910(11) -0.7630(3) 0.0313(9) Uani 1 1 d . . .
H88A H 0.3681 -0.1645 -0.7535 0.038 Uiso 1 1 calc R . .
C89 C 0.2643(3) -0.18663(11) -0.8385(3) 0.0368(10) Uani 1 1 d . . .
H89A H 0.2860 -0.1942 -0.8805 0.044 Uiso 1 1 calc R . .
C90 C 0.1851(3) -0.19287(15) -0.8519(3) 0.0542(14) Uani 1 1 d . . .
H90A H 0.1513 -0.2045 -0.9039 0.065 Uiso 1 1 calc R . .
C91 C 0.1542(3) -0.1824(2) -0.7904(4) 0.081(2) Uani 1 1 d . . .
H91A H 0.0995 -0.1878 -0.7992 0.097 Uiso 1 1 calc R . .
C92 C 0.2007(3) -0.16426(16) -0.7165(3) 0.0525(15) Uani 1 1 d . . .
H92A H 0.1777 -0.1560 -0.6761 0.063 Uiso 1 1 calc R . .
C93 C 0.4468(3) 0.20244(13) -0.1993(3) 0.0460(12) Uani 1 1 d . . .
C94 C 0.0415(3) 0.05551(13) -0.1743(3) 0.0384(10) Uani 1 1 d . . .
C95 C 0.0737(3) -0.20536(15) -0.3540(4) 0.0531(14) Uani 1 1 d . . .
C96 C 0.4673(3) -0.05850(13) -0.3143(3) 0.0395(11) Uani 1 1 d . . .
C97 C 0.2509(7) 0.02129(17) -0.2285(5) 0.186(5) Uani 1 1 d DU A 1
H97A H 0.2971 0.0343 -0.1861 0.224 Uiso 1 1 calc R A 1
H97B H 0.2022 0.0365 -0.2421 0.224 Uiso 1 1 calc R A 1
C98 C 0.0391(4) -0.08116(17) -0.5238(4) 0.051(2) Uani 0.650(3) 1 d PD B 1
H98A H 0.0253 -0.1039 -0.5020 0.061 Uiso 0.650(3) 1 calc PR B 1
H98B H 0.0660 -0.0869 -0.5654 0.061 Uiso 0.650(3) 1 calc PR B 1
C98S C 0.0365(8) -0.0685(4) -0.5601(14) 0.080(7) Uani 0.350(3) 1 d PD B 2
H98C H 0.0399 -0.0750 -0.6171 0.096 Uiso 0.350(3) 1 calc PR B 2
H98D H 0.0839 -0.0534 -0.5281 0.096 Uiso 0.350(3) 1 calc PR B 2
Cl1 Cl 0.2363(3) -0.01745(10) -0.1814(2) 0.237(2) Uani 1 1 d D . .
Cl2 Cl 0.2694(2) 0.01423(9) -0.32354(19) 0.1469(11) Uani 1 1 d D . .
Cl3 Cl 0.10561(12) -0.05663(6) -0.43553(14) 0.0564(7) Uani 0.650(3) 1 d PD B 1
Cl3S Cl 0.0399(2) -0.10711(12) -0.4999(3) 0.0589(13) Uani 0.350(3) 1 d PD B 2
Cl4 Cl -0.0496(3) -0.05681(17) -0.5783(3) 0.0916(16) Uani 0.650(3) 1 d PD B 1
Cl4S Cl -0.0517(7) -0.0438(2) -0.5789(8) 0.094(4) Uani 0.350(3) 1 d PD B 2
F1 F 0.4779(2) 0.23204(8) -0.21981(18) 0.0619(9) Uani 1 1 d . . .
F2 F 0.3689(2) 0.20810(10) -0.2218(2) 0.0789(11) Uani 1 1 d . . .
F3 F 0.4550(2) 0.17633(8) -0.25201(19) 0.0766(12) Uani 1 1 d . . .
F4 F 0.07171(19) 0.04070(9) -0.09554(19) 0.0624(9) Uani 1 1 d . . .
F5 F 0.01508(17) 0.02900(8) -0.23174(19) 0.0521(7) Uani 1 1 d . . .
F6 F 0.10101(18) 0.07076(10) -0.1915(2) 0.0669(10) Uani 1 1 d . . .
F7 F 0.14349(19) -0.19588(12) -0.2998(3) 0.0925(14) Uani 1 1 d . . .
F8 F 0.0716(2) -0.21939(12) -0.4276(2) 0.0919(13) Uani 1 1 d . . .
F9 F 0.0684(4) -0.23818(12) -0.3123(3) 0.150(2) Uani 1 1 d . . .
F10 F 0.4951(2) -0.03476(9) -0.2503(2) 0.0719(10) Uani 1 1 d . . .
F11 F 0.4502(2) -0.03942(9) -0.3874(2) 0.0698(10) Uani 1 1 d . . .
F12 F 0.4006(2) -0.07148(11) -0.3108(3) 0.0998(15) Uani 1 1 d . . .
N1 N 0.2478(2) 0.08747(8) 0.0286(2) 0.0265(7) Uani 1 1 d . . .
N2 N 0.3799(2) -0.08238(9) 0.0649(2) 0.0302(8) Uani 1 1 d . . .
N3 N 0.2423(2) -0.10258(9) 0.0104(2) 0.0331(8) Uani 1 1 d . . .
N4 N 0.2534(2) -0.12755(9) -0.3923(2) 0.0274(7) Uani 1 1 d . . .
N5 N 0.2432(2) -0.08173(9) -0.5370(2) 0.0263(7) Uani 1 1 d . . .
N6 N 0.2149(2) 0.09856(9) -0.5609(2) 0.0292(7) Uani 1 1 d . . .
N7 N 0.3537(2) 0.10018(9) -0.4596(2) 0.0279(7) Uani 1 1 d . . .
N8 N 0.2368(2) 0.13095(9) -0.1181(2) 0.0268(7) Uani 1 1 d . . .
O1 O 0.5748(2) 0.18025(10) -0.0776(3) 0.0596(10) Uani 1 1 d . . .
O2 O 0.4938(2) 0.22383(8) -0.0434(2) 0.0483(9) Uani 1 1 d . . .
O3 O 0.44747(19) 0.16217(8) -0.0709(2) 0.0431(8) Uani 1 1 d . . .
O4 O -0.0955(2) 0.06651(10) -0.1604(3) 0.0574(10) Uani 1 1 d . . .
O5 O -0.0649(2) 0.09918(10) -0.2720(2) 0.0591(10) Uani 1 1 d . . .
O6 O 0.0032(2) 0.11415(8) -0.1186(2) 0.0420(8) Uani 1 1 d . . .
O7 O -0.0762(2) -0.19509(13) -0.4190(3) 0.0806(14) Uani 1 1 d . . .
O8 O 0.0129(4) -0.14634(15) -0.3999(5) 0.152(3) Uani 1 1 d . . .
O9 O -0.0003(2) -0.17369(12) -0.2708(3) 0.0698(12) Uani 1 1 d . . .
O10 O 0.4959(2) -0.11523(9) -0.3812(2) 0.0505(9) Uani 1 1 d . . .
O11 O 0.6054(2) -0.07341(11) -0.3197(3) 0.0701(12) Uani 1 1 d . . .
O12 O 0.5568(3) -0.10899(12) -0.2251(2) 0.0744(13) Uani 1 1 d . . .
O13 O 0.4408(4) 0.10293(12) 0.0522(4) 0.0905(15) Uani 1 1 d D . .
H99A H 0.409(4) 0.1245(13) 0.052(5) 0.136 Uiso 1 1 d D . .
H99B H 0.471(4) 0.1086(19) 0.013(4) 0.136 Uiso 1 1 d D . .
P1 P 0.14861(6) 0.19150(3) -0.06081(6) 0.0219(2) Uani 1 1 d . . .
P2 P 0.15026(6) 0.14068(3) 0.09620(6) 0.02009(19) Uani 1 1 d . . .
P3 P 0.33972(6) -0.18779(3) -0.45323(6) 0.0211(2) Uani 1 1 d . . .
P4 P 0.34351(6) -0.13483(2) -0.60373(6) 0.01976(19) Uani 1 1 d . . .
Pd1 Pd 0.195537(17) 0.136673(7) -0.014982(17) 0.01935(8) Uani 1 1 d . . .
Pd2 Pd 0.291594(17) -0.132475(7) -0.497254(17) 0.01961(8) Uani 1 1 d . . .
S1 S 0.49559(7) 0.19054(3) -0.08605(7) 0.0337(2) Uani 1 1 d . . .
S2 S -0.03857(7) 0.08753(3) -0.18248(7) 0.0360(2) Uani 1 1 d . . .
S3 S -0.01005(8) -0.18187(6) -0.35629(12) 0.0978(8) Uani 1 1 d . . .
S4 S 0.54045(7) -0.09284(3) -0.30933(7) 0.0373(3) 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 176.6(5) . . ?
C7 C2 C1 118.1(4) . . ?
C7 C2 C3 121.1(4) . . ?
C1 C2 C3 120.7(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C8 119.8(4) . . ?
C5 C4 C8 121.3(4) . . ?
C6 C5 N2 120.2(4) . . ?
C6 C5 C4 120.9(4) . . ?
N2 C5 C4 118.8(4) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 C9 118.7(4) . . ?
C5 C6 C9 121.4(4) . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 111.4(3) . . ?
N3 C9 H9A 109.4 . . ?
C6 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C6 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 N3 110.8(3) . . ?
N2 C10 H10A 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 111.2(3) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C17 C12 C13 119.2(4) . . ?
C17 C12 C11 119.5(4) . . ?
C13 C12 C11 121.3(3) . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 N3 120.0(4) . . ?
C14 C13 N3 119.3(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 C18 119.6(4) . . ?
C13 C14 C18 120.9(4) . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 C19 119.1(4) . . ?
C15 C16 C19 120.0(4) . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17A 120.2 . . ?
C12 C17 H17A 120.2 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C16 178.1(5) . . ?
N5 C20 C21 173.1(4) . . ?
C26 C21 C22 119.9(4) . . ?
C26 C21 C20 116.2(3) . . ?
C22 C21 C20 123.9(4) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 C27 120.6(4) . . ?
C24 C23 C27 120.8(4) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 N6 119.6(4) . . ?
C23 C24 N6 119.9(3) . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 C28 119.3(3) . . ?
C24 C25 C28 121.6(3) . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C25 111.8(3) . . ?
N7 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
N7 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N6 C29 N7 112.0(3) . . ?
N6 C29 H29A 109.2 . . ?
N7 C29 H29A 109.2 . . ?
N6 C29 H29B 109.2 . . ?
N7 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N6 C30 C31 111.3(3) . . ?
N6 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N6 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 C30 118.5(4) . . ?
C32 C31 C30 121.5(3) . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 N7 120.1(3) . . ?
C33 C32 N7 118.4(4) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 C37 119.8(3) . . ?
C32 C33 C37 122.1(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 C38 120.2(4) . . ?
C34 C35 C38 118.9(3) . . ?
C31 C36 C35 118.9(4) . . ?
C31 C36 H36A 120.5 . . ?
C35 C36 H36A 120.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C35 179.3(5) . . ?
C40 C39 P1 117.3(3) . . ?
C40 C39 H39A 108.0 . . ?
P1 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
P1 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 C41 113.1(3) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 P2 113.0(3) . . ?
C40 C41 H41A 109.0 . . ?
P2 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
P2 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C47 119.5(4) . . ?
C43 C42 P1 119.2(3) . . ?
C47 C42 P1 121.3(3) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.1(5) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C42 C47 C46 119.6(5) . . ?
C42 C47 H47A 120.2 . . ?
C46 C47 H47A 120.2 . . ?
C53 C48 C49 120.4(4) . . ?
C53 C48 P1 121.0(3) . . ?
C49 C48 P1 118.6(3) . . ?
C48 C49 C50 119.7(4) . . ?
C48 C49 H49A 120.2 . . ?
C50 C49 H49A 120.2 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C48 C53 C52 120.0(4) . . ?
C48 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C59 C54 C55 119.8(4) . . ?
C59 C54 P2 120.5(3) . . ?
C55 C54 P2 119.7(3) . . ?
C54 C55 C56 119.3(4) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
C58 C59 C54 119.6(4) . . ?
C58 C59 H59A 120.2 . . ?
C54 C59 H59A 120.2 . . ?
C65 C60 C61 120.6(4) . . ?
C65 C60 P2 119.2(3) . . ?
C61 C60 P2 120.0(3) . . ?
C62 C61 C60 119.5(4) . . ?
C62 C61 H61A 120.2 . . ?
C60 C61 H61A 120.2 . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C63 C64 C65 120.5(4) . . ?
C63 C64 H64A 119.7 . . ?
C65 C64 H64A 119.7 . . ?
C60 C65 C64 118.8(4) . . ?
C60 C65 H65A 120.6 . . ?
C64 C65 H65A 120.6 . . ?
C67 C66 P3 117.3(3) . . ?
C67 C66 H66A 108.0 . . ?
P3 C66 H66A 108.0 . . ?
C67 C66 H66B 108.0 . . ?
P3 C66 H66B 108.0 . . ?
H66A C66 H66B 107.2 . . ?
C66 C67 C68 112.8(3) . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 P4 113.3(3) . . ?
C67 C68 H68A 108.9 . . ?
P4 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
P4 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C70 C69 C74 119.7(4) . . ?
C70 C69 P3 121.1(3) . . ?
C74 C69 P3 119.2(3) . . ?
C69 C70 C71 119.9(4) . . ?
C69 C70 H70A 120.1 . . ?
C71 C70 H70A 120.1 . . ?
C72 C71 C70 120.1(4) . . ?
C72 C71 H71A 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C71 C72 C73 120.2(4) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C69 120.0(4) . . ?
C73 C74 H74A 120.0 . . ?
C69 C74 H74A 120.0 . . ?
C80 C75 C76 120.4(4) . . ?
C80 C75 P3 119.8(3) . . ?
C76 C75 P3 119.6(3) . . ?
C75 C76 C77 119.5(4) . . ?
C75 C76 H76A 120.2 . . ?
C77 C76 H76A 120.2 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C79 C78 C77 118.8(4) . . ?
C79 C78 H78A 120.6 . . ?
C77 C78 H78A 120.6 . . ?
C78 C79 C80 122.0(4) . . ?
C78 C79 H79A 119.0 . . ?
C80 C79 H79A 119.0 . . ?
C75 C80 C79 118.8(4) . . ?
C75 C80 H80A 120.6 . . ?
C79 C80 H80A 120.6 . . ?
C82 C81 C86 120.7(3) . . ?
C82 C81 P4 120.1(3) . . ?
C86 C81 P4 119.1(3) . . ?
C81 C82 C83 118.9(4) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
C84 C83 C82 121.3(4) . . ?
C84 C83 H83A 119.3 . . ?
C82 C83 H83A 119.3 . . ?
C83 C84 C85 119.6(4) . . ?
C83 C84 H84A 120.2 . . ?
C85 C84 H84A 120.2 . . ?
C86 C85 C84 120.8(4) . . ?
C86 C85 H85A 119.6 . . ?
C84 C85 H85A 119.6 . . ?
C85 C86 C81 118.7(4) . . ?
C85 C86 H86A 120.7 . . ?
C81 C86 H86A 120.7 . . ?
C92 C87 C88 119.4(4) . . ?
C92 C87 P4 120.2(3) . . ?
C88 C87 P4 120.3(3) . . ?
C89 C88 C87 120.1(4) . . ?
C89 C88 H88A 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C90 C89 C88 119.6(4) . . ?
C90 C89 H89A 120.2 . . ?
C88 C89 H89A 120.2 . . ?
C89 C90 C91 120.1(4) . . ?
C89 C90 H90A 119.9 . . ?
C91 C90 H90A 119.9 . . ?
C92 C91 C90 121.1(5) . . ?
C92 C91 H91A 119.4 . . ?
C90 C91 H91A 119.4 . . ?
C91 C92 C87 119.6(4) . . ?
C91 C92 H92A 120.2 . . ?
C87 C92 H92A 120.2 . . ?
F2 C93 F1 106.6(4) . . ?
F2 C93 F3 106.8(4) . . ?
F1 C93 F3 106.7(4) . . ?
F2 C93 S1 112.9(4) . . ?
F1 C93 S1 112.4(3) . . ?
F3 C93 S1 111.1(4) . . ?
F6 C94 F4 108.6(4) . . ?
F6 C94 F5 105.8(4) . . ?
F4 C94 F5 106.8(4) . . ?
F6 C94 S2 111.4(3) . . ?
F4 C94 S2 111.9(3) . . ?
F5 C94 S2 112.0(3) . . ?
F7 C95 F8 116.4(5) . . ?
F7 C95 F9 97.1(5) . . ?
F8 C95 F9 96.4(5) . . ?
F7 C95 S3 118.9(4) . . ?
F8 C95 S3 117.1(4) . . ?
F9 C95 S3 104.0(4) . . ?
F12 C96 F10 107.2(4) . . ?
F12 C96 F11 109.2(4) . . ?
F10 C96 F11 104.4(4) . . ?
F12 C96 S4 112.6(4) . . ?
F10 C96 S4 112.9(3) . . ?
F11 C96 S4 110.2(3) . . ?
Cl1 C97 Cl2 112.9(4) . . ?
Cl1 C97 H97A 109.0 . . ?
Cl2 C97 H97A 109.0 . . ?
Cl1 C97 H97B 109.0 . . ?
Cl2 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
Cl3 C98 Cl4 110.8(4) . . ?
Cl3 C98 H98A 109.5 . . ?
Cl4 C98 H98A 109.5 . . ?
Cl3 C98 H98B 109.5 . . ?
Cl4 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
Cl3S C98S Cl4S 112.4(4) . . ?
Cl3S C98S H98C 109.1 . . ?
Cl4S C98S H98C 109.1 . . ?
Cl3S C98S H98D 109.1 . . ?
Cl4S C98S H98D 109.1 . . ?
H98C C98S H98D 107.9 . . ?
C1 N1 Pd1 169.9(3) . . ?
C5 N2 C10 112.8(3) . . ?
C5 N2 C11 113.5(3) . . ?
C10 N2 C11 106.8(3) . . ?
C13 N3 C10 111.7(3) . . ?
C13 N3 C9 112.6(3) . . ?
C10 N3 C9 107.8(3) . . ?
C19 N4 Pd2 164.5(3) . . ?
C20 N5 Pd2 168.1(3) . . ?
C24 N6 C29 111.9(3) . . ?
C24 N6 C30 113.2(3) . . ?
C29 N6 C30 106.7(3) . . ?
C32 N7 C28 113.5(3) . . ?
C32 N7 C29 111.9(3) . . ?
C28 N7 C29 106.3(3) . . ?
C38 N8 Pd1 173.2(3) . . ?
H99A O13 H99B 105(3) . . ?
C39 P1 C42 108.7(2) . . ?
C39 P1 C48 103.62(18) . . ?
C42 P1 C48 107.66(18) . . ?
C39 P1 Pd1 117.98(14) . . ?
C42 P1 Pd1 108.62(13) . . ?
C48 P1 Pd1 109.81(13) . . ?
C54 P2 C60 108.51(17) . . ?
C54 P2 C41 105.34(18) . . ?
C60 P2 C41 105.63(18) . . ?
C54 P2 Pd1 112.24(13) . . ?
C60 P2 Pd1 108.39(12) . . ?
C41 P2 Pd1 116.33(13) . . ?
C66 P3 C69 102.18(17) . . ?
C66 P3 C75 109.05(18) . . ?
C69 P3 C75 105.78(17) . . ?
C66 P3 Pd2 116.02(13) . . ?
C69 P3 Pd2 112.25(13) . . ?
C75 P3 Pd2 110.78(13) . . ?
C87 P4 C81 106.40(17) . . ?
C87 P4 C68 105.86(18) . . ?
C81 P4 C68 105.41(18) . . ?
C87 P4 Pd2 114.27(13) . . ?
C81 P4 Pd2 108.32(12) . . ?
C68 P4 Pd2 115.86(13) . . ?
N1 Pd1 N8 86.65(12) . . ?
N1 Pd1 P1 175.52(10) . . ?
N8 Pd1 P1 91.19(9) . . ?
N1 Pd1 P2 91.62(9) . . ?
N8 Pd1 P2 177.91(9) . . ?
P1 Pd1 P2 90.62(3) . . ?
N4 Pd2 N5 87.47(13) . . ?
N4 Pd2 P3 90.99(10) . . ?
N5 Pd2 P3 177.89(9) . . ?
N4 Pd2 P4 174.59(10) . . ?
N5 Pd2 P4 91.84(9) . . ?
P3 Pd2 P4 89.82(3) . . ?
O1 S1 O2 112.8(2) . . ?
O1 S1 O3 114.5(2) . . ?
O2 S1 O3 115.8(2) . . ?
O1 S1 C93 104.7(3) . . ?
O2 S1 C93 101.6(2) . . ?
O3 S1 C93 105.6(2) . . ?
O4 S2 O5 115.6(2) . . ?
O4 S2 O6 114.9(2) . . ?
O5 S2 O6 114.9(2) . . ?
O4 S2 C94 103.0(2) . . ?
O5 S2 C94 103.1(2) . . ?
O6 S2 C94 102.7(2) . . ?
O7 S3 O9 127.4(3) . . ?
O7 S3 O8 104.8(3) . . ?
O9 S3 O8 107.8(4) . . ?
O7 S3 C95 109.7(3) . . ?
O9 S3 C95 107.8(3) . . ?
O8 S3 C95 94.2(4) . . ?
O10 S4 O11 115.4(2) . . ?
O10 S4 O12 113.8(2) . . ?
O11 S4 O12 116.2(3) . . ?
O10 S4 C96 102.1(2) . . ?
O11 S4 C96 103.4(2) . . ?
O12 S4 C96 103.4(2) . . ?
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 N1 1.136(5) . ?
C1 C2 1.414(5) . ?
C2 C7 1.398(6) . ?
C2 C3 1.415(5) . ?
C3 C4 1.371(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.427(6) . ?
C4 C8 1.509(6) . ?
C5 C6 1.397(6) . ?
C5 N2 1.424(5) . ?
C6 C7 1.379(5) . ?
C6 C9 1.509(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.481(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.450(6) . ?
C10 N3 1.464(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.482(5) . ?
C11 C12 1.514(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.391(5) . ?
C12 C13 1.400(6) . ?
C13 C14 1.405(6) . ?
C13 N3 1.431(5) . ?
C14 C15 1.359(6) . ?
C14 C18 1.512(6) . ?
C15 C16 1.403(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(6) . ?
C16 C19 1.437(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.132(5) . ?
C20 N5 1.148(5) . ?
C20 C21 1.435(5) . ?
C21 C26 1.384(5) . ?
C21 C22 1.387(5) . ?
C22 C23 1.373(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.420(5) . ?
C23 C27 1.508(5) . ?
C24 C25 1.398(5) . ?
C24 N6 1.430(5) . ?
C25 C26 1.391(5) . ?
C25 C28 1.507(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N7 1.457(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N6 1.450(5) . ?
C29 N7 1.464(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N6 1.492(5) . ?
C30 C31 1.517(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.388(5) . ?
C31 C32 1.403(6) . ?
C32 C33 1.411(5) . ?
C32 N7 1.430(5) . ?
C33 C34 1.379(5) . ?
C33 C37 1.484(5) . ?
C34 C35 1.416(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.395(5) . ?
C35 C38 1.437(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.127(5) . ?
C39 C40 1.528(5) . ?
C39 P1 1.805(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.530(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 P2 1.825(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.384(6) . ?
C42 C47 1.385(5) . ?
C42 P1 1.811(4) . ?
C43 C44 1.411(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.374(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.368(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.395(7) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C53 1.380(6) . ?
C48 C49 1.389(6) . ?
C48 P1 1.815(4) . ?
C49 C50 1.390(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.392(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.386(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.384(5) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C59 1.392(5) . ?
C54 C55 1.396(6) . ?
C54 P2 1.809(4) . ?
C55 C56 1.398(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.368(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.386(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.378(6) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C65 1.387(5) . ?
C60 C61 1.397(5) . ?
C60 P2 1.820(4) . ?
C61 C62 1.370(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.392(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.371(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.405(5) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.511(5) . ?
C66 P3 1.799(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.529(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 P4 1.821(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.385(5) . ?
C69 C74 1.393(5) . ?
C69 P3 1.803(4) . ?
C70 C71 1.388(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.376(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.381(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.377(5) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.376(6) . ?
C75 C76 1.390(5) . ?
C75 P3 1.820(4) . ?
C76 C77 1.391(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.398(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.354(6) . ?
C78 H78A 0.9500 . ?
C79 C80 1.401(6) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.383(5) . ?
C81 C86 1.391(5) . ?
C81 P4 1.821(4) . ?
C82 C83 1.392(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.354(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.388(6) . ?
C84 H84A 0.9500 . ?
C85 C86 1.387(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C92 1.376(6) . ?
C87 C88 1.395(5) . ?
C87 P4 1.801(4) . ?
C88 C89 1.387(6) . ?
C88 H88A 0.9500 . ?
C89 C90 1.363(7) . ?
C89 H89A 0.9500 . ?
C90 C91 1.372(7) . ?
C90 H90A 0.9500 . ?
C91 C92 1.370(6) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 F2 1.314(6) . ?
C93 F1 1.336(5) . ?
C93 F3 1.349(6) . ?
C93 S1 1.793(5) . ?
C94 F6 1.322(5) . ?
C94 F4 1.325(5) . ?
C94 F5 1.330(5) . ?
C94 S2 1.828(5) . ?
C95 F7 1.283(6) . ?
C95 F8 1.304(6) . ?
C95 F9 1.426(7) . ?
C95 S3 1.719(5) . ?
C96 F12 1.304(5) . ?
C96 F10 1.325(5) . ?
C96 F11 1.331(5) . ?
C96 S4 1.809(5) . ?
C97 Cl1 1.708(5) . ?
C97 Cl2 1.728(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 Cl3 1.755(5) . ?
C98 Cl4 1.756(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98S Cl3S 1.741(5) . ?
C98S Cl4S 1.747(5) . ?
C98S H98C 0.9900 . ?
C98S H98D 0.9900 . ?
N1 Pd1 2.069(3) . ?
N4 Pd2 2.078(3) . ?
N5 Pd2 2.089(3) . ?
N8 Pd1 2.089(3) . ?
O1 S1 1.417(4) . ?
O2 S1 1.435(3) . ?
O3 S1 1.442(3) . ?
O4 S2 1.429(3) . ?
O5 S2 1.436(4) . ?
O6 S2 1.439(3) . ?
O7 S3 1.341(4) . ?
O8 S3 1.631(5) . ?
O9 S3 1.383(4) . ?
O10 S4 1.426(3) . ?
O11 S4 1.427(4) . ?
O12 S4 1.437(4) . ?
O13 H99A 0.982(19) . ?
O13 H99B 1.00(2) . ?
P1 Pd1 2.2395(10) . ?
P2 Pd1 2.2537(10) . ?
P3 Pd2 2.2560(10) . ?
P4 Pd2 2.2580(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H99A O12 0.982(19) 2.74(7) 2.832(7) 85(4) 3_655
O13 H99B O3 1.00(2) 2.38(6) 3.031(6) 122(5) .
