#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2015-02-06 at 11:49:13
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4
#  Request file    : c:\wingx\files\cifdoc.dat
#  CIF files read  : squeezed struct
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2015-02-06
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#------------------ SUBMISSION DETAILS --------------------------------------#
 
# Name and address of author for correspondence
 
_publ_contact_author_name      'ALLAIN, Magali'
_publ_contact_author_address
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
 
;
_publ_contact_author_email       magali.allain@univ-angers.fr
_publ_contact_author_fax         '33(0)241735405'
_publ_contact_author_phone       '33(0)241735368'
 
_publ_requested_journal          'Journal'
_publ_requested_coeditor_name    ?
_publ_contact_letter            # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
_publ_requested_category        ?
 
#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#
 
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_coden_ASTM              ?
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
 
#------------------ TITLE AND AUTHOR LIST------------------------------------#
 
_publ_section_title
;
 ?
;
 
_publ_section_title_footnote
;
?
;
 
loop_
_publ_author_name
_publ_author_address
'ALLAIN, Magali'
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
;
 
#------------------ TEXT ----------------------------------------------------#
 
_publ_section_synopsis
;
# Insert blank lines between paragraphs
?
;
_publ_section_abstract
;
# Insert blank lines between paragraphs
 ?
;
 
_publ_section_comment
;
# Insert blank lines between paragraphs
 ?
;
 
_publ_section_exptl_prep
;
 ?
;
 
_publ_section_exptl_refinement
;
 ?
;
 
# Insert blank lines between references
 
_publ_section_references
;
 Allen, F.H., Kennard, O. & Taylor, R. (1983).
   Acc. Chem. Res.  16, 146-153.
 
 Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
   (1993) J. Appl. Cryst. 26, 343-350.
 
 Altomare, A. Burla, M. C., Camalli, M., Cascarano, G. L.,
 Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G.
 & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119.
 
 Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
 Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
 Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
 Beurskens, P.T., Beurskens, G., de Gelder, R.,
   Garciía-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M.
   (1999) The DIRDIF-99 program system,
   Technical Report of the Crystallography Laboratory,
   University of Nijmegen, The Netherlands.
 
 Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
 Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft,
   The Netherlands.
 
 Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.
 
 Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.
 
 Flack, H.D. (1983). Acta Cryst. A39, 876-881.
 
 Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4
 Diffractometer Data. University of Marburg, Germany.
 
 Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
 Laboratory, Tennessee, USA.
 
 Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580
 
 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
 North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
 A24, 351-359
 
 Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G.,
 & Taylor, R. (1992). International Tables for Crystallography,
 Volume C.
 
 Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
   refinement. University of Göttingen, Germany.
 
 Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
   refinement. University of Göttingen, Germany.
 
 Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
 edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
 Oxford University Press.
 
 Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
   University of Göttingen, Germany.
 
 Spek, A.L. (1990). Acta Cryst. A46, C34
 
 Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
 34, 824-828
 
 Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
 35, 281.
 
 Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
 Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements
;
 ?
;
_publ_section_table_legends
;
Table 1. Fractional atomic coordinates and equivalent
         isotropic displacement parameters (Å²)
 
Table 2. Selected geometric parameters (Å ,° )
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_squeezed
 
_audit_creation_date                    2015-02-06T11:49:13-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#------------------ CHEMICAL INFORMATION ------------------------------------#
 
_chemical_formula_moiety                'C132 H120 N24 Pd6 S12, 4(CF3SO3)'
_chemical_formula_sum                   'C136 H120 F12 N24 O12 Pd6 S16'
_chemical_formula_weight                3661.91
 
#------------------ UNIT CELL INFORMATION -----------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/n 1'
_symmetry_space_group_name_Hall         '-P 2yn'
loop_
    _space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                          23.4015(2)
_cell_length_b                          34.9475(2)
_cell_length_c                          39.9599(4)
_cell_angle_alpha                       90
_cell_angle_beta                        91.391(1)
_cell_angle_gamma                       90
_cell_volume                            32670.5(5)
_cell_formula_units_Z                   4
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           151068
_cell_measurement_theta_min             1.46
_cell_measurement_theta_max             25.091
 
#------------------ CRYSTAL INFORMATION -------------------------------------#
 
_exptl_crystal_description              plate
_exptl_crystal_colour                   red
_exptl_crystal_size_max                 0.19
_exptl_crystal_size_mid                 0.11
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           0.744
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    7360
_exptl_absorpt_coefficient_mu           0.354
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.91212
_exptl_absorpt_correction_T_max         1
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
#------------------ DATA COLLECTION INFORMATION -----------------------------#
 
_diffrn_ambient_temperature             120(2)
_diffrn_radiation_wavelength            0.67
_diffrn_radiation_type                  synchrotron
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_monochromator         synchrotron
_diffrn_measurement_device_type         'Xcalibur, Atlas'
_diffrn_measurement_method              'π scans'
_diffrn_detector_area_resol_mean        10.293
_diffrn_reflns_number                   701627
_diffrn_reflns_av_R_equivalents         0.1101
_diffrn_reflns_limit_h_min              -29
_diffrn_reflns_limit_h_max              29
_diffrn_reflns_limit_k_min              -44
_diffrn_reflns_limit_k_max              44
_diffrn_reflns_limit_l_min              -45
_diffrn_reflns_limit_l_max              39
_diffrn_reflns_theta_min                1.46
_diffrn_reflns_theta_max                25.09
_diffrn_reflns_theta_full               25
_diffrn_measured_fraction_theta_max
                                        0.904
_diffrn_measured_fraction_theta_full
                                        0.909
_reflns_number_total                    62714
_reflns_number_gt                       49042
_reflns_threshold_expression            >2sigma(I)
 
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
 
_computing_data_collection
                               'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_cell_refinement
                               'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_reduction
                               'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#------------------ REFINEMENT INFORMATION ----------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 Even if the crystal was enough big for data collection, it was also very
 sensitive to decomposition and we get poor diffraction data with low 
 intensity at theta around 25°, what involve low completeness.
 Nevertheless, we succeeded in solving the main structure and could only 
 determine 4 triflate anions. To improve the refinement, we use PLATON/SQUEEZE
 command, see platon_squeeze_details below.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  fullcycle
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
             'w=1/[σ²(Fo²)+(0.1919P)²+14.1335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                62714
_refine_ls_number_parameters            1855
_refine_ls_number_restraints            1
_refine_ls_R_factor_all                 0.1043
_refine_ls_R_factor_gt                  0.0917
_refine_ls_wR_factor_gt                 0.2636
_refine_ls_wR_factor_ref                0.2787
_refine_ls_goodness_of_fit_ref          1.057
_refine_ls_restrained_S_all             1.058
_refine_ls_shift/su_max                 0
_refine_diff_density_max                2.823
_refine_diff_density_min                -1.057
 
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0155 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.125 0.907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1134 0.1101 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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_calc_flag
    _atom_site_disorder_group
    _atom_site_disorder_assembly
C1 C 0.62883(15) 0.74576(11) 0.35610(10) 0.0495(8) Uani 1 d . .
C2 C 0.68090(15) 0.76252(11) 0.30079(11) 0.0529(9) Uani 1 d . .
C3 C 0.67902(16) 0.72413(12) 0.30081(11) 0.0542(9) Uani 1 d . .
C4 C 0.59077(15) 0.74790(10) 0.38120(10) 0.0478(8) Uani 1 d . .
C5 C 0.56164(15) 0.71351(11) 0.39408(9) 0.0473(8) Uani 1 d . .
C6 C 0.58845(17) 0.67789(12) 0.39898(10) 0.0535(9) Uani 1 d . .
H6 H 0.6274 0.6756 0.3952 0.064 Uiso 1 calc . .
C7 C 0.5578(2) 0.64584(12) 0.40944(11) 0.0593(10) Uani 1 d . .
H7 H 0.5759 0.6223 0.412 0.071 Uiso 1 calc . .
C8 C 0.50094(18) 0.64969(13) 0.41577(10) 0.0568(9) Uani 1 d . .
H8 H 0.4803 0.6283 0.4223 0.068 Uiso 1 calc . .
C9 C 0.47366(19) 0.68424(14) 0.41271(11) 0.0615(10) Uani 1 d . .
H9 H 0.4356 0.6864 0.4185 0.074 Uiso 1 calc . .
C10 C 0.50290(16) 0.71626(11) 0.40086(10) 0.0498(8) Uani 1 d . .
C11 C 0.47486(15) 0.75411(11) 0.39449(10) 0.0503(8) Uani 1 d . .
C12 C 0.51196(16) 0.78744(12) 0.40250(10) 0.0531(9) Uani 1 d . .
C13 C 0.49137(19) 0.82161(14) 0.41622(11) 0.0635(10) Uani 1 d . .
H13 H 0.453 0.8236 0.4216 0.076 Uiso 1 calc . .
C14 C 0.5274(2) 0.85238(14) 0.42188(13) 0.0725(12) Uani 1 d . .
H14 H 0.513 0.875 0.4306 0.087 Uiso 1 calc . .
C15 C 0.5841(2) 0.84972(14) 0.41463(12) 0.0668(11) Uani 1 d . .
H15 H 0.6084 0.8703 0.4189 0.08 Uiso 1 calc . .
C16 C 0.60550(18) 0.81646(13) 0.40103(11) 0.0599(10) Uani 1 d . .
H16 H 0.644 0.8152 0.3959 0.072 Uiso 1 calc . .
C17 C 0.57044(15) 0.78463(10) 0.39477(9) 0.0456(7) Uani 1 d . .
C18 C 0.42335(15) 0.75762(12) 0.38062(11) 0.0560(9) Uani 1 d . .
C19 C 0.33910(17) 0.78380(14) 0.34199(12) 0.0621(10) Uani 1 d . .
C20 C 0.33383(18) 0.74545(14) 0.34157(13) 0.0641(11) Uani 1 d . .
C21 C 0.70389(17) 0.78766(11) 0.27437(11) 0.0533(9) Uani 1 d . .
C22 C 0.6740(2) 0.82136(13) 0.26530(13) 0.0669(11) Uani 1 d . .
H22 H 0.6387 0.8268 0.2743 0.08 Uiso 1 calc . .
C23 C 0.6982(2) 0.84576(13) 0.24302(13) 0.0656(11) Uani 1 d . .
H23 H 0.6785 0.8678 0.2368 0.079 Uiso 1 calc . .
C24 C 0.75484(17) 0.77947(12) 0.25903(11) 0.0578(9) Uani 1 d . .
H24 H 0.7735 0.7564 0.2632 0.069 Uiso 1 calc . .
C25 C 0.77730(17) 0.80565(13) 0.23776(12) 0.0610(10) Uani 1 d . .
H25 H 0.8125 0.8005 0.2285 0.073 Uiso 1 calc . .
C26 C 0.69870(17) 0.69820(11) 0.27497(11) 0.0538(9) Uani 1 d . .
C27 C 0.68031(19) 0.70050(13) 0.24197(12) 0.0622(10) Uani 1 d . .
H27 H 0.6546 0.7195 0.2354 0.075 Uiso 1 calc . .
C28 C 0.6997(2) 0.67488(13) 0.21862(12) 0.0643(11) Uani 1 d . .
H28 H 0.6864 0.6768 0.1966 0.077 Uiso 1 calc . .
C29 C 0.7377(2) 0.66848(13) 0.28356(12) 0.0618(10) Uani 1 d . .
H29 H 0.7508 0.6654 0.3056 0.074 Uiso 1 calc . .
C30 C 0.75600(19) 0.64434(12) 0.25897(11) 0.0592(9) Uani 1 d . .
H30 H 0.7822 0.6253 0.2647 0.071 Uiso 1 calc . .
C31 C 0.30343(18) 0.81196(14) 0.32452(13) 0.0654(11) Uani 1 d . .
C32 C 0.24442(18) 0.80603(13) 0.31931(12) 0.0631(10) Uani 1 d . .
H32 H 0.2276 0.7832 0.3259 0.076 Uiso 1 calc . .
C33 C 0.2114(2) 0.83461(14) 0.30416(13) 0.0692(11) Uani 1 d . .
H33 H 0.1724 0.8305 0.3011 0.083 Uiso 1 calc . .
C34 C 0.3255(2) 0.84592(17) 0.31385(17) 0.0852(16) Uani 1 d . .
H34 H 0.3644 0.8508 0.3165 0.102 Uiso 1 calc . .
C35 C 0.2900(2) 0.87299(15) 0.29917(17) 0.0827(15) Uani 1 d . .
H35 H 0.3061 0.8961 0.2926 0.099 Uiso 1 calc . .
C36 C 0.29585(19) 0.72123(14) 0.31921(13) 0.0666(11) Uani 1 d . .
C37 C 0.2945(2) 0.72699(15) 0.28488(15) 0.0778(13) Uani 1 d . .
H37 H 0.315 0.7468 0.2753 0.093 Uiso 1 calc . .
C38 C 0.2614(3) 0.70202(15) 0.26521(16) 0.0838(15) Uani 1 d . .
H38 H 0.2606 0.7059 0.2422 0.101 Uiso 1 calc . .
C39 C 0.2620(3) 0.69219(18) 0.33251(16) 0.0914(18) Uani 1 d . .
H39 H 0.2613 0.6882 0.3555 0.11 Uiso 1 calc . .
C40 C 0.2302(3) 0.6699(2) 0.31137(19) 0.106(2) Uani 1 d . .
H40 H 0.2067 0.6514 0.3205 0.127 Uiso 1 calc . .
C41 C 0.02081(16) 0.79111(11) 0.10470(10) 0.0516(8) Uani 1 d . .
C42 C 0.00470(16) 0.79580(12) 0.07197(10) 0.0517(8) Uani 1 d . .
C43 C 0.07074(18) 0.80237(12) 0.16267(11) 0.0574(9) Uani 1 d . .
C44 C 0.0757(2) 0.76423(13) 0.15716(11) 0.0606(10) Uani 1 d . .
C45 C -0.00099(14) 0.76303(11) 0.04877(11) 0.0505(9) Uani 1 d . .
C46 C -0.02606(16) 0.72818(12) 0.05847(12) 0.0571(9) Uani 1 d . .
H46 H -0.0398 0.7251 0.0799 0.069 Uiso 1 calc . .
C47 C -0.02982(17) 0.69802(12) 0.03489(13) 0.0631(11) Uani 1 d . .
H47 H -0.0453 0.6747 0.0413 0.076 Uiso 1 calc . .
C48 C -0.01152(17) 0.70233(13) 0.00345(13) 0.0626(11) Uani 1 d . .
H48 H -0.0146 0.682 -0.0115 0.075 Uiso 1 calc . .
C49 C 0.01214(17) 0.73707(13) -0.00711(12) 0.0580(9) Uani 1 d . .
H49 H 0.0236 0.7401 -0.0291 0.07 Uiso 1 calc . .
C50 C 0.01836(15) 0.76745(12) 0.01613(10) 0.0528(9) Uani 1 d . .
C51 C 0.04684(15) 0.80402(11) 0.00775(10) 0.0488(8) Uani 1 d . .
C52 C 0.02111(15) 0.83838(11) 0.02336(10) 0.0494(8) Uani 1 d . .
C53 C 0.01831(19) 0.87377(13) 0.00780(11) 0.0606(10) Uani 1 d . .
H53 H 0.0331 0.8767 -0.0134 0.073 Uiso 1 calc . .
C54 C -0.0061(2) 0.90460(14) 0.02350(13) 0.0673(11) Uani 1 d . .
H54 H -0.0076 0.9282 0.0127 0.081 Uiso 1 calc . .
C55 C -0.0288(2) 0.90097(13) 0.05548(13) 0.0671(11) Uani 1 d . .
H55 H -0.0451 0.9219 0.066 0.081 Uiso 1 calc . .
C56 C -0.02637(17) 0.86562(12) 0.07124(11) 0.0577(9) Uani 1 d . .
H56 H -0.0422 0.863 0.0922 0.069 Uiso 1 calc . .
C57 C -0.00072(15) 0.83380(11) 0.05646(10) 0.0500(8) Uani 1 d . .
C58 C 0.09538(16) 0.80516(11) -0.00901(10) 0.0510(8) Uani 1 d . .
C59 C 0.20036(16) 0.82224(12) -0.02736(10) 0.0539(9) Uani 1 d . .
C60 C 0.19467(16) 0.78445(13) -0.03282(11) 0.0570(9) Uani 1 d . .
C61 C 0.09717(19) 0.82521(13) 0.19031(11) 0.0599(10) Uani 1 d . .
C62 C 0.1561(2) 0.82378(15) 0.19781(13) 0.0708(12) Uani 1 d . .
H62 H 0.1794 0.8068 0.1865 0.085 Uiso 1 calc . .
C63 C 0.1789(2) 0.84729(15) 0.22155(14) 0.0742(13) Uani 1 d . .
H63 H 0.2182 0.8464 0.2255 0.089 Uiso 1 calc . .
C64 C 0.0650(2) 0.85004(14) 0.20949(12) 0.0649(11) Uani 1 d . .
H64 H 0.0257 0.8513 0.2058 0.078 Uiso 1 calc . .
C65 C 0.0902(2) 0.87267(14) 0.23366(12) 0.0681(11) Uani 1 d . .
H65 H 0.0675 0.8889 0.2461 0.082 Uiso 1 calc . .
C66 C 0.1052(2) 0.73601(13) 0.17906(12) 0.0666(11) Uani 1 d . .
C67 C 0.0999(3) 0.73525(15) 0.21327(14) 0.0774(14) Uani 1 d . .
H67 H 0.0781 0.7538 0.2238 0.093 Uiso 1 calc . .
C68 C 0.1268(3) 0.70696(14) 0.23218(14) 0.0802(14) Uani 1 d . .
H68 H 0.125 0.7082 0.2554 0.096 Uiso 1 calc . .
C69 C 0.1366(3) 0.70694(19) 0.16512(16) 0.0946(19) Uani 1 d . .
H69 H 0.1417 0.7064 0.1421 0.114 Uiso 1 calc . .
C70 C 0.1602(4) 0.67923(19) 0.1847(2) 0.113(2) Uani 1 d . .
H70 H 0.1808 0.6598 0.1746 0.135 Uiso 1 calc . .
C71 C 0.25037(17) 0.84663(12) -0.03401(12) 0.0579(9) Uani 1 d . .
C72 C 0.2646(2) 0.87643(15) -0.01204(14) 0.0711(12) Uani 1 d . .
H72 H 0.2434 0.8804 0.0071 0.085 Uiso 1 calc . .
C73 C 0.31061(19) 0.90018(16) -0.01902(15) 0.0754(13) Uani 1 d . .
H73 H 0.319 0.9207 -0.0049 0.09 Uiso 1 calc . .
C74 C 0.28439(17) 0.84068(13) -0.06071(11) 0.0590(10) Uani 1 d . .
H74 H 0.2761 0.8205 -0.0752 0.071 Uiso 1 calc . .
C75 C 0.33156(19) 0.86419(13) -0.06691(13) 0.0645(11) Uani 1 d . .
H75 H 0.3542 0.8592 -0.0852 0.077 Uiso 1 calc . .
C76 C 0.23978(16) 0.75715(12) -0.04314(12) 0.0581(10) Uani 1 d . .
C77 C 0.23148(19) 0.73517(15) -0.07177(15) 0.0751(13) Uani 1 d . .
H77 H 0.2 0.7397 -0.0859 0.09 Uiso 1 calc . .
C78 C 0.2701(2) 0.70648(16) -0.07937(17) 0.0831(16) Uani 1 d . .
H78 H 0.263 0.6914 -0.0982 0.1 Uiso 1 calc . .
C79 C 0.2886(2) 0.75055(17) -0.02458(16) 0.0804(14) Uani 1 d . .
H79 H 0.296 0.765 -0.0054 0.097 Uiso 1 calc . .
C80 C 0.3273(2) 0.72260(17) -0.03399(16) 0.0812(14) Uani 1 d . .
H80 H 0.3612 0.7195 -0.0216 0.097 Uiso 1 calc . .
C81 C 0.69780(17) 0.77390(13) -0.07307(11) 0.0591(10) Uani 1 d . .
C82 C 0.59325(17) 0.80017(15) -0.07142(12) 0.0655(11) Uani 1 d . .
C83 C 0.58773(17) 0.76239(14) -0.07096(14) 0.0689(12) Uani 1 d . .
C84 C 0.75451(15) 0.76850(12) -0.06681(10) 0.0521(8) Uani 1 d . .
C85 C 0.77872(15) 0.72995(12) -0.06441(10) 0.0496(8) Uani 1 d . .
C86 C 0.76315(17) 0.69979(13) -0.08618(11) 0.0607(10) Uani 1 d . .
H86 H 0.737 0.7044 -0.1036 0.073 Uiso 1 calc . .
C87 C 0.7859(2) 0.66344(13) -0.08222(12) 0.0658(11) Uani 1 d . .
H87 H 0.7748 0.6439 -0.0968 0.079 Uiso 1 calc . .
C88 C 0.82500(17) 0.65625(13) -0.05652(12) 0.0613(10) Uani 1 d . .
H88 H 0.8399 0.6318 -0.0535 0.074 Uiso 1 calc . .
C89 C 0.84196(16) 0.68575(11) -0.03524(11) 0.0531(8) Uani 1 d . .
H89 H 0.8694 0.6808 -0.0186 0.064 Uiso 1 calc . .
C90 C 0.81910(14) 0.72258(11) -0.03810(10) 0.0482(8) Uani 1 d . .
C91 C 0.83312(14) 0.75465(11) -0.01595(10) 0.0470(8) Uani 1 d . .
C92 C 0.83506(14) 0.79283(11) -0.03162(9) 0.0477(8) Uani 1 d . .
C93 C 0.87385(15) 0.82149(11) -0.02151(10) 0.0486(8) Uani 1 d . .
H93 H 0.9019 0.8163 -0.0052 0.058 Uiso 1 calc . .
C94 C 0.87021(16) 0.85777(12) -0.03596(10) 0.0540(9) Uani 1 d . .
H94 H 0.895 0.8771 -0.0287 0.065 Uiso 1 calc . .
C95 C 0.82936(17) 0.86523(12) -0.06136(11) 0.0565(9) Uani 1 d . .
H95 H 0.8274 0.8894 -0.071 0.068 Uiso 1 calc . .
C96 C 0.79240(18) 0.83731(12) -0.07208(11) 0.0575(9) Uani 1 d . .
H96 H 0.766 0.8427 -0.0892 0.069 Uiso 1 calc . .
C97 C 0.79367(14) 0.80068(12) -0.05767(10) 0.0494(8) Uani 1 d . .
C98 C 0.54772(18) 0.82987(14) -0.06781(13) 0.0655(11) Uani 1 d . .
C99 C 0.5082(2) 0.82754(15) -0.04317(14) 0.0710(12) Uani 1 d . .
H99 H 0.508 0.8067 -0.0287 0.085 Uiso 1 calc . .
C100 C 0.46811(18) 0.85687(15) -0.03993(14) 0.0691(11) Uani 1 d . .
H100 H 0.4425 0.8558 -0.0225 0.083 Uiso 1 calc . .
C101 C 0.5442(2) 0.85949(16) -0.09047(14) 0.0756(13) Uani 1 d . .
H101 H 0.5698 0.8607 -0.1079 0.091 Uiso 1 calc . .
C102 C 0.50231(19) 0.88776(15) -0.08726(15) 0.0736(13) Uani 1 d . .
H102 H 0.4999 0.9072 -0.1031 0.088 Uiso 1 calc . .
C103 C 0.53417(18) 0.73946(14) -0.06897(15) 0.0732(13) Uani 1 d . .
C104 C 0.5331(2) 0.70615(16) -0.05024(16) 0.0803(14) Uani 1 d . .
H104 H 0.5648 0.6996 -0.0369 0.096 Uiso 1 calc . .
C105 C 0.4867(2) 0.68300(18) -0.05103(19) 0.0922(18) Uani 1 d . .
H105 H 0.4871 0.6606 -0.0385 0.111 Uiso 1 calc . .
C106 C 0.4858(2) 0.74840(17) -0.08835(17) 0.0825(15) Uani 1 d . .
H106 H 0.4846 0.7705 -0.1014 0.099 Uiso 1 calc . .
C107 C 0.4397(2) 0.72392(16) -0.08788(17) 0.0834(15) Uani 1 d . .
H107 H 0.4074 0.7302 -0.1008 0.1 Uiso 1 calc . .
C108 C 0.83767(14) 0.75041(11) 0.01808(10) 0.0465(8) Uani 1 d . .
C109 C 0.82620(16) 0.76455(12) 0.08183(10) 0.0525(8) Uani 1 d . .
C110 C 0.81559(17) 0.72730(12) 0.07881(10) 0.0529(8) Uani 1 d . .
C111 C 0.81898(17) 0.78953(11) 0.11117(10) 0.0528(8) Uani 1 d . .
C112 C 0.86336(17) 0.81143(11) 0.12426(11) 0.0538(9) Uani 1 d . .
H112 H 0.8998 0.8091 0.1158 0.065 Uiso 1 calc . .
C113 C 0.85341(18) 0.83690(12) 0.15003(11) 0.0574(9) Uani 1 d . .
H113 H 0.8832 0.8523 0.158 0.069 Uiso 1 calc . .
C114 C 0.76567(19) 0.79194(14) 0.12639(12) 0.0641(10) Uani 1 d . .
H114 H 0.7352 0.7768 0.1191 0.077 Uiso 1 calc . .
C115 C 0.7595(2) 0.81743(13) 0.15256(12) 0.0626(10) Uani 1 d . .
H115 H 0.7242 0.8188 0.1627 0.075 Uiso 1 calc . .
C116 C 0.80117(19) 0.70075(12) 0.10637(11) 0.0570(9) Uani 1 d . .
C117 C 0.7623(2) 0.67073(14) 0.10062(13) 0.0710(12) Uani 1 d . .
H117 H 0.7448 0.6674 0.0797 0.085 Uiso 1 calc . .
C118 C 0.7506(3) 0.64648(16) 0.12657(14) 0.0838(16) Uani 1 d . .
H118 H 0.7237 0.6272 0.1231 0.101 Uiso 1 calc . .
C119 C 0.8270(2) 0.70431(12) 0.13780(12) 0.0627(10) Uani 1 d . .
H119 H 0.8532 0.7238 0.1421 0.075 Uiso 1 calc . .
C120 C 0.8135(2) 0.67878(12) 0.16252(12) 0.0663(11) Uani 1 d . .
H120 H 0.8303 0.6818 0.1837 0.08 Uiso 1 calc . .
C121 C 0.8089(4) 0.95525(16) 0.22490(19) 0.109(2) Uani 1 d . .
H12A H 0.792 0.9778 0.2348 0.131 Uiso 1 calc . .
H12B H 0.8487 0.9539 0.2322 0.131 Uiso 1 calc . .
C122 C 0.8048(3) 0.95787(14) 0.18769(17) 0.0925(19) Uani 1 d . .
H12C H 0.7656 0.9632 0.1806 0.111 Uiso 1 calc . .
H12D H 0.8288 0.9785 0.1799 0.111 Uiso 1 calc . .
C123 C 0.7636(3) 0.52739(14) 0.20566(16) 0.0915(18) Uani 1 d . .
H12E H 0.7283 0.5209 0.1938 0.11 Uiso 1 calc . .
H12F H 0.7733 0.5068 0.221 0.11 Uiso 1 calc . .
C124 C 0.8108(4) 0.53275(16) 0.1811(2) 0.111(2) Uani 1 d . .
H12G H 0.8471 0.5367 0.1928 0.134 Uiso 1 calc . .
H12H H 0.8139 0.5104 0.1668 0.134 Uiso 1 calc . .
C125 C 0.1687(5) 0.98961(19) 0.2615(3) 0.148(4) Uani 1 d . .
H12I H 0.1436 1.0113 0.2576 0.178 Uiso 1 calc . .
H12J H 0.2029 0.993 0.2486 0.178 Uiso 1 calc . .
C126 C 0.1843(5) 0.98516(19) 0.3000(3) 0.158(4) Uani 1 d . .
H12K H 0.2047 1.0075 0.3084 0.19 Uiso 1 calc . .
H12L H 0.1501 0.9816 0.3129 0.19 Uiso 1 calc . .
C127 C 0.1565(8) 0.5596(2) 0.2335(5) 0.235(9) Uani 1 d . .
H12M H 0.123 0.5559 0.2469 0.282 Uiso 1 calc . .
H12N H 0.1566 0.5395 0.2167 0.282 Uiso 1 calc . .
C128 C 0.2058(7) 0.5556(2) 0.2543(4) 0.200(7) Uani 1 d . .
H12O H 0.2379 0.5486 0.2406 0.24 Uiso 1 calc . .
H12P H 0.1998 0.535 0.2701 0.24 Uiso 1 calc . .
C129 C 0.4422(4) 1.01017(19) -0.0597(3) 0.150(4) Uani 1 d . .
H12Q H 0.443 1.0152 -0.0358 0.18 Uiso 1 calc . .
H12R H 0.4638 1.03 -0.0707 0.18 Uiso 1 calc . .
C130 C 0.3809(4) 1.00926(19) -0.0732(3) 0.148(4) Uani 1 d . .
H13A H 0.38 1.0053 -0.0973 0.177 Uiso 1 calc . .
H13B H 0.3614 1.0331 -0.0683 0.177 Uiso 1 calc . .
C131 C 0.3843(3) 0.58057(18) -0.1010(3) 0.124(3) Uani 1 d . .
H13C H 0.4047 0.5565 -0.1024 0.148 Uiso 1 calc . .
H13D H 0.3705 0.5878 -0.1232 0.148 Uiso 1 calc . .
C132 C 0.3333(5) 0.5776(2) -0.0759(4) 0.157(4) Uani 1 d . .
H13E H 0.3059 0.5583 -0.0832 0.189 Uiso 1 calc . .
H13F H 0.3473 0.5714 -0.0535 0.189 Uiso 1 calc . .
C133 C 0.9114(3) 0.7319(2) 0.24625(18) 0.0907(16) Uani 1 d . .
C134 C 0.5010(11) 0.52626(18) 0.4404(3) 0.300(13) Uani 1 d . .
C135 C 0.5888(4) 0.5976(2) 0.2892(4) 0.150(4) Uani 1 d . .
C136 C 0.8928(5) 0.6931(2) 0.3463(3) 0.268(10) Uani 1 d . .
F1 F 0.89591(18) 0.75812(15) 0.26781(11) 0.1172(13) Uani 1 d . .
F2 F 0.8697(2) 0.70583(19) 0.24273(14) 0.152(2) Uani 1 d . .
F3 F 0.9573(2) 0.71215(16) 0.25924(13) 0.1398(17) Uani 1 d . .
F4 F 0.4855(10) 0.5124(3) 0.4726(2) 0.411(13) Uani 1 d . .
F5 F 0.5493(5) 0.49707(16) 0.4361(2) 0.214(4) Uani 1 d . .
F6 F 0.5428(5) 0.55840(19) 0.4507(2) 0.230(4) Uani 1 d . .
F7 F 0.5796(5) 0.6003(3) 0.3221(3) 0.263(6) Uani 1 d . .
F8 F 0.5389(2) 0.59487(16) 0.27157(19) 0.157(2) Uani 1 d . .
F9 F 0.6133(3) 0.62756(14) 0.2738(2) 0.185(3) Uani 1 d . .
F10 F 0.8977(3) 0.67711(18) 0.31263(13) 0.1451(18) Uani 1 d . .
F11 F 0.92925(19) 0.72803(16) 0.33786(12) 0.1316(16) Uani 1 d . .
F12 F 0.9222(2) 0.67408(16) 0.36800(15) 0.1445(19) Uani 1 d . .
N1 N 0.75039(16) 0.83888(10) 0.22958(10) 0.0613(8) Uani 1 d . .
N2 N 0.73767(17) 0.64694(9) 0.22685(10) 0.0612(8) Uani 1 d . .
N3 N 0.23395(17) 0.86799(11) 0.29378(12) 0.0708(10) Uani 1 d . .
N4 N 0.23105(19) 0.67345(11) 0.27689(13) 0.0798(12) Uani 1 d . .
N5 N 0.14836(18) 0.87194(11) 0.23986(11) 0.0678(9) Uani 1 d . .
N6 N 0.1548(2) 0.67859(11) 0.21867(12) 0.0781(11) Uani 1 d . .
N7 N 0.34427(14) 0.89380(11) -0.04679(11) 0.0633(9) Uani 1 d . .
N8 N 0.31655(16) 0.69982(11) -0.06090(12) 0.0703(10) Uani 1 d . .
N9 N 0.46564(14) 0.88758(11) -0.06208(11) 0.0628(9) Uani 1 d . .
N10 N 0.43862(15) 0.69227(12) -0.07038(13) 0.0748(11) Uani 1 d . .
N11 N 0.80134(15) 0.83998(9) 0.16394(9) 0.0572(8) Uani 1 d . .
N12 N 0.7767(2) 0.64950(11) 0.15717(10) 0.0690(10) Uani 1 d . .
N13 N 0.7781(2) 0.92016(12) 0.23585(13) 0.0858(14) Uani 1 d . .
H13G H 0.7379 0.9258 0.2385 0.103 Uiso 1 calc . .
H13H H 0.7938 0.9114 0.2572 0.103 Uiso 1 calc . .
N14 N 0.8236(2) 0.92104(11) 0.17350(13) 0.0827(13) Uani 1 d . .
H14A H 0.8649 0.9191 0.1749 0.099 Uiso 1 calc . .
H14B H 0.8114 0.9191 0.1502 0.099 Uiso 1 calc . .
N15 N 0.7567(3) 0.56324(12) 0.22415(12) 0.0843(13) Uani 1 d . .
H15A H 0.7852 0.5648 0.2421 0.101 Uiso 1 calc . .
H15B H 0.7192 0.5639 0.234 0.101 Uiso 1 calc . .
N16 N 0.7950(3) 0.56744(13) 0.16063(14) 0.1024(18) Uani 1 d . .
H16A H 0.7657 0.5609 0.144 0.123 Uiso 1 calc . .
H16B H 0.8282 0.5769 0.1491 0.123 Uiso 1 calc . .
N17 N 0.1402(3) 0.95410(15) 0.2529(2) 0.124(2) Uani 1 d . .
H17A H 0.1373 0.9515 0.2287 0.148 Uiso 1 calc . .
H17B H 0.1018 0.9542 0.2615 0.148 Uiso 1 calc . .
N18 N 0.2216(3) 0.95009(14) 0.30168(19) 0.115(2) Uani 1 d . .
H18A H 0.2254 0.9412 0.3246 0.138 Uiso 1 calc . .
H18B H 0.2595 0.9561 0.2937 0.138 Uiso 1 calc . .
N19 N 0.1521(4) 0.59547(15) 0.2172(2) 0.133(3) Uani 1 d . .
H19A H 0.1122 0.6019 0.2131 0.16 Uiso 1 calc . .
H19B H 0.1708 0.5944 0.1958 0.16 Uiso 1 calc . .
N20 N 0.2196(4) 0.59010(14) 0.2724(2) 0.137(3) Uani 1 d . .
H20A H 0.2607 0.5922 0.2756 0.164 Uiso 1 calc . .
H20B H 0.2025 0.5893 0.2943 0.164 Uiso 1 calc . .
N21 N 0.4677(2) 0.97080(13) -0.06683(17) 0.0937(15) Uani 1 d . .
H21A H 0.5014 0.9666 -0.0527 0.112 Uiso 1 calc . .
H21B H 0.4788 0.9693 -0.09 0.112 Uiso 1 calc . .
N22 N 0.3524(2) 0.97565(13) -0.05544(18) 0.1014(18) Uani 1 d . .
H22A H 0.3164 0.9692 -0.0666 0.122 Uiso 1 calc . .
H22B H 0.345 0.9823 -0.0324 0.122 Uiso 1 calc . .
N23 N 0.4213(3) 0.61098(16) -0.0860(2) 0.116(2) Uani 1 d . .
H23A H 0.4493 0.6192 -0.1021 0.139 Uiso 1 calc . .
H23B H 0.4417 0.6011 -0.0664 0.139 Uiso 1 calc . .
N24 N 0.3067(2) 0.61734(13) -0.07707(18) 0.1018(17) Uani 1 d . .
H24A H 0.2805 0.6204 -0.0588 0.122 Uiso 1 calc . .
H24B H 0.2856 0.6209 -0.098 0.122 Uiso 1 calc . .
O1 O 0.9720(3) 0.78028(14) 0.21559(14) 0.1147(16) Uani 1 d . .
O2 O 0.9504(2) 0.72111(19) 0.18757(14) 0.1237(17) Uani 1 d . .
O3 O 0.8761(2) 0.76565(17) 0.19518(11) 0.1068(14) Uani 1 d . .
O4 O 0.4372(6) 0.4976(3) 0.4131(5) 0.324(10) Uani 1 d . .
O5 O 0.4309(5) 0.5617(2) 0.4313(3) 0.228(6) Uani 1 d . .
O6 O 0.5057(7) 0.5471(3) 0.3913(3) 0.279(8) Uani 1 d . .
O7 O 0.5993(3) 0.52540(17) 0.2958(2) 0.169(3) Uani 1 d . .
O8 O 0.6858(3) 0.5625(2) 0.2954(2) 0.150(2) Uani 1 d . .
O9 O 0.6345(3) 0.5540(2) 0.24349(18) 0.149(2) Uani 1 d . .
O10 O 0.8029(2) 0.67023(15) 0.35772(10) 0.1029(14) Uani 1 d . .
O11 O 0.8089(2) 0.73364(14) 0.32631(15) 0.1137(16) Uani 1 d . .
O12 O 0.8350(3) 0.72692(19) 0.38566(14) 0.129(2) Uani 1 d . .
Pd1 Pd 0.78770(2) 0.87891(2) 0.20039(2) 0.06116(9) Uani 1 d . .
Pd2 Pd 0.76531(2) 0.60831(2) 0.19256(2) 0.07144(11) Uani 1 d . .
Pd3 Pd 0.18492(2) 0.90926(2) 0.27263(2) 0.08213(13) Uani 1 d . .
Pd4 Pd 0.18968(2) 0.63582(2) 0.24663(2) 0.09583(17) Uani 1 d . .
Pd5 Pd 0.40776(2) 0.93060(2) -0.05734(2) 0.07096(11) Uani 1 d . .
Pd6 Pd 0.37106(2) 0.65625(2) -0.07294(2) 0.08394(14) Uani 1 d . .
S1 S 0.65735(4) 0.78636(3) 0.33666(3) 0.0565(2) Uani 1 d . .
S2 S 0.65174(4) 0.70293(3) 0.33737(3) 0.0557(2) Uani 1 d . .
S3 S 0.39233(4) 0.80202(3) 0.36919(3) 0.0651(3) Uani 1 d . .
S4 S 0.37907(4) 0.71860(3) 0.36816(3) 0.0639(3) Uani 1 d . .
S5 S 0.03017(5) 0.82882(3) 0.13360(3) 0.0572(2) Uani 1 d . .
S6 S 0.03912(6) 0.74649(3) 0.12215(3) 0.0649(3) Uani 1 d . .
S7 S 0.13839(4) 0.84660(3) -0.01435(3) 0.0556(2) Uani 1 d . .
S8 S 0.12829(4) 0.76401(3) -0.02605(3) 0.0563(2) Uani 1 d . .
S9 S 0.66279(4) 0.81864(4) -0.07605(3) 0.0679(3) Uani 1 d . .
S10 S 0.64920(5) 0.73520(4) -0.07599(4) 0.0792(4) Uani 1 d . .
S11 S 0.84816(4) 0.78892(3) 0.04598(2) 0.0516(2) Uani 1 d . .
S12 S 0.82401(4) 0.70670(3) 0.03907(2) 0.0531(2) Uani 1 d . .
S13 S 0.92976(7) 0.75329(5) 0.20759(4) 0.0896(4) Uani 1 d . .
S14 S 0.4650(3) 0.53574(10) 0.41657(15) 0.230(2) Uani 1 d . .
S15 S 0.63164(8) 0.55445(5) 0.28002(6) 0.1091(6) Uani 1 d . .
S16 S 0.82814(8) 0.70811(6) 0.35532(6) 0.1083(5) Uani 1 d . .
 
 
 
#------------------ MOLECULAR GEOMETRY --------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.360(6) . ?
C1 S1 1.757(4) . ?
C1 S2 1.763(4) . ?
C2 C3 1.342(6) . ?
C2 C21 1.484(6) . ?
C2 S1 1.758(4) . ?
C3 C26 1.457(6) . ?
C3 S2 1.771(4) . ?
C4 C17 1.477(5) . ?
C4 C5 1.480(5) . ?
C5 C6 1.406(5) . ?
C5 C10 1.411(5) . ?
C6 C7 1.399(6) . ?
C6 H6 0.93 . ?
C7 C8 1.368(6) . ?
C7 H7 0.93 . ?
C8 C9 1.370(6) . ?
C8 H8 0.93 . ?
C9 C10 1.400(6) . ?
C9 H9 0.93 . ?
C10 C11 1.495(5) . ?
C11 C18 1.320(6) . ?
C11 C12 1.483(6) . ?
C12 C13 1.404(6) . ?
C12 C17 1.414(5) . ?
C13 C14 1.382(7) . ?
C13 H13 0.93 . ?
C14 C15 1.369(7) . ?
C14 H14 0.93 . ?
C15 C16 1.382(7) . ?
C15 H15 0.93 . ?
C16 C17 1.401(6) . ?
C16 H16 0.93 . ?
C18 S3 1.768(4) . ?
C18 S4 1.776(4) . ?
C19 C20 1.346(7) . ?
C19 C31 1.458(6) . ?
C19 S3 1.753(5) . ?
C20 C36 1.505(7) . ?
C20 S4 1.754(4) . ?
C21 C24 1.384(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.365(7) . ?
C22 H22 0.93 . ?
C23 N1 1.368(6) . ?
C23 H23 0.93 . ?
C24 C25 1.363(6) . ?
C24 H24 0.93 . ?
C25 N1 1.357(6) . ?
C25 H25 0.93 . ?
C26 C27 1.380(7) . ?
C26 C29 1.420(6) . ?
C27 C28 1.378(7) . ?
C27 H27 0.93 . ?
C28 N2 1.355(6) . ?
C28 H28 0.93 . ?
C29 C30 1.371(6) . ?
C29 H29 0.93 . ?
C30 N2 1.346(6) . ?
C30 H30 0.93 . ?
C31 C34 1.367(7) . ?
C31 C32 1.407(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.93 . ?
C33 N3 1.349(7) . ?
C33 H33 0.93 . ?
C34 C35 1.381(7) . ?
C34 H34 0.93 . ?
C35 N3 1.336(7) . ?
C35 H35 0.93 . ?
C36 C37 1.386(8) . ?
C36 C39 1.400(7) . ?
C37 C38 1.397(8) . ?
C37 H37 0.93 . ?
C38 N4 1.317(7) . ?
C38 H38 0.93 . ?
C39 C40 1.357(9) . ?
C39 H39 0.93 . ?
C40 N4 1.384(9) . ?
C40 H40 0.93 . ?
C41 C42 1.362(6) . ?
C41 S6 1.757(4) . ?
C41 S5 1.763(4) . ?
C42 C57 1.470(6) . ?
C42 C45 1.478(6) . ?
C43 C44 1.356(6) . ?
C43 C61 1.485(7) . ?
C43 S5 1.747(4) . ?
C44 C66 1.478(6) . ?
C44 S6 1.737(5) . ?
C45 C50 1.400(6) . ?
C45 C46 1.410(6) . ?
C46 C47 1.415(7) . ?
C46 H46 0.93 . ?
C47 C48 1.345(7) . ?
C47 H47 0.93 . ?
C48 C49 1.404(6) . ?
C48 H48 0.93 . ?
C49 C50 1.416(6) . ?
C49 H49 0.93 . ?
C50 C51 1.483(5) . ?
C51 C58 1.333(6) . ?
C51 C52 1.487(6) . ?
C52 C53 1.385(6) . ?
C52 C57 1.438(6) . ?
C53 C54 1.378(7) . ?
C53 H53 0.93 . ?
C54 C55 1.401(7) . ?
C54 H54 0.93 . ?
C55 C56 1.387(6) . ?
C55 H55 0.93 . ?
C56 C57 1.401(6) . ?
C56 H56 0.93 . ?
C58 S8 1.775(4) . ?
C58 S7 1.779(4) . ?
C59 C60 1.345(6) . ?
C59 C71 1.477(6) . ?
C59 S7 1.770(4) . ?
C60 C76 1.488(6) . ?
C60 S8 1.737(4) . ?
C61 C64 1.391(7) . ?
C61 C62 1.406(7) . ?
C62 C63 1.355(8) . ?
C62 H62 0.93 . ?
C63 N5 1.347(7) . ?
C63 H63 0.93 . ?
C64 C65 1.370(7) . ?
C64 H64 0.93 . ?
C65 N5 1.378(6) . ?
C65 H65 0.93 . ?
C66 C67 1.376(8) . ?
C66 C69 1.380(7) . ?
C67 C68 1.387(7) . ?
C67 H67 0.93 . ?
C68 N6 1.312(7) . ?
C68 H68 0.93 . ?
C69 C70 1.353(9) . ?
C69 H69 0.93 . ?
C70 N6 1.367(9) . ?
C70 H70 0.93 . ?
C71 C74 1.363(6) . ?
C71 C72 1.397(7) . ?
C72 C73 1.394(7) . ?
C72 H72 0.93 . ?
C73 N7 1.394(7) . ?
C73 H73 0.93 . ?
C74 C75 1.403(6) . ?
C74 H74 0.93 . ?
C75 N7 1.339(6) . ?
C75 H75 0.93 . ?
C76 C79 1.366(7) . ?
C76 C77 1.388(7) . ?
C77 C78 1.388(7) . ?
C77 H77 0.93 . ?
C78 N8 1.320(7) . ?
C78 H78 0.93 . ?
C79 C80 1.390(8) . ?
C79 H79 0.93 . ?
C80 N8 1.357(7) . ?
C80 H80 0.93 . ?
C81 C84 1.358(5) . ?
C81 S9 1.768(5) . ?
C81 S10 1.769(5) . ?
C82 C83 1.327(7) . ?
C82 C98 1.497(6) . ?
C82 S9 1.764(4) . ?
C83 C103 1.491(6) . ?
C83 S10 1.740(4) . ?
C84 C85 1.464(6) . ?
C84 C97 1.491(5) . ?
C85 C86 1.409(6) . ?
C85 C90 1.420(5) . ?
C86 C87 1.384(7) . ?
C86 H86 0.93 . ?
C87 C88 1.383(7) . ?
C87 H87 0.93 . ?
C88 C89 1.388(6) . ?
C88 H88 0.93 . ?
C89 C90 1.398(6) . ?
C89 H89 0.93 . ?
C90 C91 1.460(5) . ?
C91 C108 1.370(6) . ?
C91 C92 1.475(5) . ?
C92 C93 1.405(5) . ?
C92 C97 1.431(5) . ?
C93 C94 1.395(6) . ?
C93 H93 0.93 . ?
C94 C95 1.402(6) . ?
C94 H94 0.93 . ?
C95 C96 1.366(6) . ?
C95 H95 0.93 . ?
C96 C97 1.404(6) . ?
C96 H96 0.93 . ?
C98 C99 1.370(8) . ?
C98 C101 1.377(8) . ?
C99 C100 1.397(7) . ?
C99 H99 0.93 . ?
C100 N9 1.391(7) . ?
C100 H100 0.93 . ?
C101 C102 1.401(7) . ?
C101 H101 0.93 . ?
C102 N9 1.338(7) . ?
C102 H102 0.93 . ?
C103 C104 1.384(8) . ?
C103 C106 1.392(7) . ?
C104 C105 1.354(8) . ?
C104 H104 0.93 . ?
C105 N10 1.388(7) . ?
C105 H105 0.93 . ?
C106 C107 1.377(7) . ?
C106 H106 0.93 . ?
C107 N10 1.309(7) . ?
C107 H107 0.93 . ?
C108 S11 1.761(4) . ?
C108 S12 1.775(4) . ?
C109 C110 1.330(6) . ?
C109 C111 1.475(6) . ?
C109 S11 1.754(4) . ?
C110 C116 1.485(6) . ?
C110 S12 1.759(4) . ?
C111 C112 1.383(6) . ?
C111 C114 1.404(6) . ?
C112 C113 1.385(6) . ?
C112 H112 0.93 . ?
C113 N11 1.356(5) . ?
C113 H113 0.93 . ?
C114 C115 1.384(7) . ?
C114 H114 0.93 . ?
C115 N11 1.329(6) . ?
C115 H115 0.93 . ?
C116 C119 1.386(6) . ?
C116 C117 1.404(6) . ?
C117 C118 1.372(7) . ?
C117 H117 0.93 . ?
C118 N12 1.358(7) . ?
C118 H118 0.93 . ?
C119 C120 1.373(6) . ?
C119 H119 0.93 . ?
C120 N12 1.352(6) . ?
C120 H120 0.93 . ?
C121 C122 1.491(10) . ?
C121 N13 1.493(7) . ?
C121 H12A 0.97 . ?
C121 H12B 0.97 . ?
C122 N14 1.478(6) . ?
C122 H12C 0.97 . ?
C122 H12D 0.97 . ?
C123 N15 1.466(7) . ?
C123 C124 1.506(10) . ?
C123 H12E 0.97 . ?
C123 H12F 0.97 . ?
C124 N16 1.504(9) . ?
C124 H12G 0.97 . ?
C124 H12H 0.97 . ?
C125 N17 1.447(10) . ?
C125 C126 1.579(15) . ?
C125 H12I 0.97 . ?
C125 H12J 0.97 . ?
C126 N18 1.506(9) . ?
C126 H12K 0.97 . ?
C126 H12L 0.97 . ?
C127 C128 1.411(17) . ?
C127 N19 1.417(12) . ?
C127 H12M 0.97 . ?
C127 H12N 0.97 . ?
C128 N20 1.441(11) . ?
C128 H12O 0.97 . ?
C128 H12P 0.97 . ?
C129 C130 1.523(15) . ?
C129 N21 1.530(9) . ?
C129 H12Q 0.97 . ?
C129 H12R 0.97 . ?
C130 N22 1.533(9) . ?
C130 H13A 0.97 . ?
C130 H13B 0.97 . ?
C131 N23 1.488(9) . ?
C131 C132 1.580(14) . ?
C131 H13C 0.97 . ?
C131 H13D 0.97 . ?
C132 N24 1.522(10) . ?
C132 H13E 0.97 . ?
C132 H13F 0.97 . ?
C133 F1 1.314(8) . ?
C133 F2 1.341(8) . ?
C133 F3 1.368(8) . ?
C133 S13 1.777(7) . ?
C134 S14 1.30(2) . ?
C134 F4 1.429(13) . ?
C134 F5 1.53(2) . ?
C134 F6 1.54(2) . ?
C135 F7 1.338(16) . ?
C135 F9 1.349(12) . ?
C135 F8 1.354(10) . ?
C135 S15 1.853(10) . ?
C136 F12 1.279(7) . ?
C136 F10 1.463(12) . ?
C136 F11 1.532(13) . ?
C136 S16 1.651(13) . ?
N1 Pd1 2.032(3) . ?
N2 Pd2 2.040(4) . ?
N3 Pd3 2.016(4) . ?
N4 Pd4 2.018(5) . ?
N5 Pd3 2.023(4) . ?
N6 Pd4 2.026(4) . ?
N7 Pd5 2.017(3) . ?
N8 Pd6 2.051(4) . ?
N9 Pd5 2.035(4) . ?
N10 Pd6 2.022(4) . ?
N11 Pd1 2.024(4) . ?
N12 Pd2 2.040(4) . ?
N13 Pd1 2.037(4) . ?
N13 H13G 0.97 . ?
N13 H13H 0.97 . ?
N14 Pd1 2.018(4) . ?
N14 H14A 0.97 . ?
N14 H14B 0.97 . ?
N15 Pd2 2.032(4) . ?
N15 H15A 0.97 . ?
N15 H15B 0.97 . ?
N16 Pd2 2.048(5) . ?
N16 H16A 0.97 . ?
N16 H16B 0.97 . ?
N17 Pd3 2.034(5) . ?
N17 H17A 0.97 . ?
N17 H17B 0.97 . ?
N18 Pd3 2.018(5) . ?
N18 H18A 0.97 . ?
N18 H18B 0.97 . ?
N19 Pd4 2.024(6) . ?
N19 H19A 0.97 . ?
N19 H19B 0.97 . ?
N20 Pd4 2.017(5) . ?
N20 H20A 0.97 . ?
N20 H20B 0.97 . ?
N21 Pd5 2.028(4) . ?
N21 H21A 0.97 . ?
N21 H21B 0.97 . ?
N22 Pd5 2.041(5) . ?
N22 H22A 0.97 . ?
N22 H22B 0.97 . ?
N23 Pd6 2.047(5) . ?
N23 H23A 0.97 . ?
N23 H23B 0.97 . ?
N24 Pd6 2.032(5) . ?
N24 H24A 0.97 . ?
N24 H24B 0.97 . ?
O1 S13 1.398(6) . ?
O2 S13 1.469(6) . ?
O3 S13 1.406(5) . ?
O4 S14 1.489(9) . ?
O5 S14 1.353(8) . ?
O6 S14 1.460(9) . ?
O7 S15 1.424(6) . ?
O8 S15 1.425(8) . ?
O9 S15 1.463(7) . ?
O10 S16 1.453(5) . ?
O11 S16 1.522(5) . ?
O12 S16 1.385(5) . ?
 
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
C4 C1 S1 123.0(3) . . ?
C4 C1 S2 124.8(3) . . ?
S1 C1 S2 112.0(2) . . ?
C3 C2 C21 127.2(4) . . ?
C3 C2 S1 117.5(3) . . ?
C21 C2 S1 115.2(3) . . ?
C2 C3 C26 127.6(4) . . ?
C2 C3 S2 115.5(3) . . ?
C26 C3 S2 116.8(3) . . ?
C1 C4 C17 122.8(3) . . ?
C1 C4 C5 121.8(3) . . ?
C17 C4 C5 115.0(3) . . ?
C6 C5 C10 117.9(3) . . ?
C6 C5 C4 124.0(3) . . ?
C10 C5 C4 118.1(3) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 119.8(4) . . ?
C9 C10 C11 123.3(4) . . ?
C5 C10 C11 116.9(3) . . ?
C18 C11 C12 122.8(4) . . ?
C18 C11 C10 123.1(4) . . ?
C12 C11 C10 114.0(3) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 123.2(4) . . ?
C17 C12 C11 117.6(3) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.1(4) . . ?
C16 C17 C4 124.3(3) . . ?
C12 C17 C4 117.6(3) . . ?
C11 C18 S3 123.7(3) . . ?
C11 C18 S4 124.5(3) . . ?
S3 C18 S4 111.6(2) . . ?
C20 C19 C31 127.9(4) . . ?
C20 C19 S3 115.7(3) . . ?
C31 C19 S3 116.2(4) . . ?
C19 C20 C36 128.3(4) . . ?
C19 C20 S4 118.1(4) . . ?
C36 C20 S4 113.5(3) . . ?
C24 C21 C22 119.0(4) . . ?
C24 C21 C2 121.6(4) . . ?
C22 C21 C2 119.4(4) . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 N1 122.3(4) . . ?
C22 C23 H23 118.8 . . ?
N1 C23 H23 118.8 . . ?
C25 C24 C21 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C21 C24 H24 120.4 . . ?
N1 C25 C24 122.7(4) . . ?
N1 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C27 C26 C29 117.2(4) . . ?
C27 C26 C3 123.0(4) . . ?
C29 C26 C3 119.8(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N2 C28 C27 121.9(4) . . ?
N2 C28 H28 119 . . ?
C27 C28 H28 119 . . ?
C30 C29 C26 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C26 C29 H29 120.4 . . ?
N2 C30 C29 123.0(4) . . ?
N2 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C34 C31 C32 117.3(4) . . ?
C34 C31 C19 121.3(4) . . ?
C32 C31 C19 121.3(4) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N3 C33 C32 122.5(4) . . ?
N3 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C31 C34 C35 119.9(5) . . ?
C31 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
N3 C35 C34 123.9(5) . . ?
N3 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C37 C36 C39 118.8(5) . . ?
C37 C36 C20 120.3(4) . . ?
C39 C36 C20 120.9(5) . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 H37 121.2 . . ?
C38 C37 H37 121.2 . . ?
N4 C38 C37 124.8(6) . . ?
N4 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C40 C39 C36 119.1(6) . . ?
C40 C39 H39 120.5 . . ?
C36 C39 H39 120.5 . . ?
C39 C40 N4 123.2(5) . . ?
C39 C40 H40 118.4 . . ?
N4 C40 H40 118.4 . . ?
C42 C41 S6 123.2(3) . . ?
C42 C41 S5 124.5(3) . . ?
S6 C41 S5 112.2(2) . . ?
C41 C42 C57 122.2(4) . . ?
C41 C42 C45 121.8(4) . . ?
C57 C42 C45 115.5(3) . . ?
C44 C43 C61 127.8(4) . . ?
C44 C43 S5 117.4(3) . . ?
C61 C43 S5 114.8(3) . . ?
C43 C44 C66 126.9(4) . . ?
C43 C44 S6 116.0(3) . . ?
C66 C44 S6 116.9(3) . . ?
C50 C45 C46 119.8(4) . . ?
C50 C45 C42 118.2(3) . . ?
C46 C45 C42 121.9(4) . . ?
C45 C46 C47 118.7(4) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 121.0(4) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 119.1(4) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C45 C50 C49 119.9(4) . . ?
C45 C50 C51 117.6(4) . . ?
C49 C50 C51 122.5(4) . . ?
C58 C51 C50 122.1(4) . . ?
C58 C51 C52 123.0(3) . . ?
C50 C51 C52 114.4(3) . . ?
C53 C52 C57 119.9(4) . . ?
C53 C52 C51 123.2(4) . . ?
C57 C52 C51 116.9(3) . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 118.8(4) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C55 C56 C57 121.9(4) . . ?
C55 C56 H56 119 . . ?
C57 C56 H56 119 . . ?
C56 C57 C52 117.7(4) . . ?
C56 C57 C42 125.0(4) . . ?
C52 C57 C42 117.3(3) . . ?
C51 C58 S8 123.5(3) . . ?
C51 C58 S7 125.2(3) . . ?
S8 C58 S7 111.2(2) . . ?
C60 C59 C71 127.8(4) . . ?
C60 C59 S7 116.2(3) . . ?
C71 C59 S7 115.7(3) . . ?
C59 C60 C76 127.3(3) . . ?
C59 C60 S8 117.6(3) . . ?
C76 C60 S8 115.0(3) . . ?
C64 C61 C62 116.5(4) . . ?
C64 C61 C43 121.6(4) . . ?
C62 C61 C43 121.9(4) . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
N5 C63 C62 124.3(5) . . ?
N5 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C65 C64 C61 121.3(4) . . ?
C65 C64 H64 119.3 . . ?
C61 C64 H64 119.3 . . ?
C64 C65 N5 121.4(4) . . ?
C64 C65 H65 119.3 . . ?
N5 C65 H65 119.3 . . ?
C67 C66 C69 116.7(4) . . ?
C67 C66 C44 123.3(4) . . ?
C69 C66 C44 119.9(5) . . ?
C66 C67 C68 120.3(5) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
N6 C68 C67 122.7(5) . . ?
N6 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C70 C69 C66 120.5(6) . . ?
C70 C69 H69 119.8 . . ?
C66 C69 H69 119.8 . . ?
C69 C70 N6 122.7(5) . . ?
C69 C70 H70 118.7 . . ?
N6 C70 H70 118.7 . . ?
C74 C71 C72 118.1(4) . . ?
C74 C71 C59 122.2(4) . . ?
C72 C71 C59 119.6(4) . . ?
C73 C72 C71 119.4(5) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 N7 121.2(4) . . ?
C72 C73 H73 119.4 . . ?
N7 C73 H73 119.4 . . ?
C71 C74 C75 121.7(4) . . ?
C71 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
N7 C75 C74 120.7(4) . . ?
N7 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C79 C76 C77 116.9(5) . . ?
C79 C76 C60 123.2(4) . . ?
C77 C76 C60 119.8(4) . . ?
C76 C77 C78 120.1(4) . . ?
C76 C77 H77 120 . . ?
C78 C77 H77 120 . . ?
N8 C78 C77 122.5(5) . . ?
N8 C78 H78 118.8 . . ?
C77 C78 H78 118.8 . . ?
C76 C79 C80 120.9(5) . . ?
C76 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
N8 C80 C79 121.1(5) . . ?
N8 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C84 C81 S9 125.8(3) . . ?
C84 C81 S10 122.0(4) . . ?
S9 C81 S10 112.0(2) . . ?
C83 C82 C98 128.2(4) . . ?
C83 C82 S9 117.1(3) . . ?
C98 C82 S9 114.6(4) . . ?
C82 C83 C103 128.2(4) . . ?
C82 C83 S10 117.4(3) . . ?
C103 C83 S10 114.3(4) . . ?
C81 C84 C85 121.0(4) . . ?
C81 C84 C97 122.2(4) . . ?
C85 C84 C97 116.3(3) . . ?
C86 C85 C90 118.6(4) . . ?
C86 C85 C84 123.7(4) . . ?
C90 C85 C84 117.7(3) . . ?
C87 C86 C85 121.6(4) . . ?
C87 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
C88 C87 C86 119.8(4) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 119.7(4) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C88 C89 C90 122.0(4) . . ?
C88 C89 H89 119 . . ?
C90 C89 H89 119 . . ?
C89 C90 C85 118.3(4) . . ?
C89 C90 C91 125.3(3) . . ?
C85 C90 C91 116.4(3) . . ?
C108 C91 C90 122.0(3) . . ?
C108 C91 C92 121.1(3) . . ?
C90 C91 C92 116.5(3) . . ?
C93 C92 C97 119.6(4) . . ?
C93 C92 C91 123.3(3) . . ?
C97 C92 C91 117.1(3) . . ?
C94 C93 C92 119.8(4) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 120.2(4) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C96 C95 C94 120.6(4) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
C95 C96 C97 121.1(4) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
C96 C97 C92 118.7(3) . . ?
C96 C97 C84 125.5(4) . . ?
C92 C97 C84 115.8(4) . . ?
C99 C98 C101 119.2(4) . . ?
C99 C98 C82 121.5(5) . . ?
C101 C98 C82 119.2(5) . . ?
C98 C99 C100 119.3(5) . . ?
C98 C99 H99 120.4 . . ?
C100 C99 H99 120.4 . . ?
N9 C100 C99 121.7(5) . . ?
N9 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
C98 C101 C102 120.0(5) . . ?
C98 C101 H101 120 . . ?
C102 C101 H101 120 . . ?
N9 C102 C101 122.0(5) . . ?
N9 C102 H102 119 . . ?
C101 C102 H102 119 . . ?
C104 C103 C106 117.7(5) . . ?
C104 C103 C83 120.4(4) . . ?
C106 C103 C83 121.5(5) . . ?
C105 C104 C103 120.9(5) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 N10 120.8(6) . . ?
C104 C105 H105 119.6 . . ?
N10 C105 H105 119.6 . . ?
C107 C106 C103 118.7(6) . . ?
C107 C106 H106 120.7 . . ?
C103 C106 H106 120.7 . . ?
N10 C107 C106 123.9(5) . . ?
N10 C107 H107 118.1 . . ?
C106 C107 H107 118.1 . . ?
C91 C108 S11 123.5(3) . . ?
C91 C108 S12 123.5(3) . . ?
S11 C108 S12 112.5(2) . . ?
C110 C109 C111 128.8(4) . . ?
C110 C109 S11 117.3(3) . . ?
C111 C109 S11 113.8(3) . . ?
C109 C110 C116 126.1(4) . . ?
C109 C110 S12 117.2(3) . . ?
C116 C110 S12 116.5(3) . . ?
C112 C111 C114 118.0(4) . . ?
C112 C111 C109 121.9(4) . . ?
C114 C111 C109 120.0(4) . . ?
C111 C112 C113 119.9(4) . . ?
C111 C112 H112 120 . . ?
C113 C112 H112 120 . . ?
N11 C113 C112 121.7(4) . . ?
N11 C113 H113 119.2 . . ?
C112 C113 H113 119.2 . . ?
C115 C114 C111 118.5(4) . . ?
C115 C114 H114 120.8 . . ?
C111 C114 H114 120.8 . . ?
N11 C115 C114 123.4(4) . . ?
N11 C115 H115 118.3 . . ?
C114 C115 H115 118.3 . . ?
C119 C116 C117 118.8(4) . . ?
C119 C116 C110 120.9(4) . . ?
C117 C116 C110 120.2(4) . . ?
C118 C117 C116 118.6(5) . . ?
C118 C117 H117 120.7 . . ?
C116 C117 H117 120.7 . . ?
N12 C118 C117 122.6(5) . . ?
N12 C118 H118 118.7 . . ?
C117 C118 H118 118.7 . . ?
C120 C119 C116 119.4(4) . . ?
C120 C119 H119 120.3 . . ?
C116 C119 H119 120.3 . . ?
N12 C120 C119 122.3(4) . . ?
N12 C120 H120 118.8 . . ?
C119 C120 H120 118.8 . . ?
C122 C121 N13 108.8(6) . . ?
C122 C121 H12A 109.9 . . ?
N13 C121 H12A 109.9 . . ?
C122 C121 H12B 109.9 . . ?
N13 C121 H12B 109.9 . . ?
H12A C121 H12B 108.3 . . ?
N14 C122 C121 108.4(5) . . ?
N14 C122 H12C 110 . . ?
C121 C122 H12C 110 . . ?
N14 C122 H12D 110 . . ?
C121 C122 H12D 110 . . ?
H12C C122 H12D 108.4 . . ?
N15 C123 C124 108.3(5) . . ?
N15 C123 H12E 110 . . ?
C124 C123 H12E 110 . . ?
N15 C123 H12F 110 . . ?
C124 C123 H12F 110 . . ?
H12E C123 H12F 108.4 . . ?
N16 C124 C123 106.3(6) . . ?
N16 C124 H12G 110.5 . . ?
C123 C124 H12G 110.5 . . ?
N16 C124 H12H 110.5 . . ?
C123 C124 H12H 110.5 . . ?
H12G C124 H12H 108.7 . . ?
N17 C125 C126 104.0(7) . . ?
N17 C125 H12I 111 . . ?
C126 C125 H12I 111 . . ?
N17 C125 H12J 111 . . ?
C126 C125 H12J 111 . . ?
H12I C125 H12J 109 . . ?
N18 C126 C125 104.2(7) . . ?
N18 C126 H12K 110.9 . . ?
C125 C126 H12K 110.9 . . ?
N18 C126 H12L 110.9 . . ?
C125 C126 H12L 110.9 . . ?
H12K C126 H12L 108.9 . . ?
C128 C127 N19 114.1(11) . . ?
C128 C127 H12M 108.7 . . ?
N19 C127 H12M 108.7 . . ?
C128 C127 H12N 108.7 . . ?
N19 C127 H12N 108.7 . . ?
H12M C127 H12N 107.6 . . ?
C127 C128 N20 112.5(8) . . ?
C127 C128 H12O 109.1 . . ?
N20 C128 H12O 109.1 . . ?
C127 C128 H12P 109.1 . . ?
N20 C128 H12P 109.1 . . ?
H12O C128 H12P 107.8 . . ?
C130 C129 N21 106.4(6) . . ?
C130 C129 H12Q 110.4 . . ?
N21 C129 H12Q 110.4 . . ?
C130 C129 H12R 110.4 . . ?
N21 C129 H12R 110.4 . . ?
H12Q C129 H12R 108.6 . . ?
C129 C130 N22 105.5(8) . . ?
C129 C130 H13A 110.6 . . ?
N22 C130 H13A 110.6 . . ?
C129 C130 H13B 110.6 . . ?
N22 C130 H13B 110.6 . . ?
H13A C130 H13B 108.8 . . ?
N23 C131 C132 103.5(7) . . ?
N23 C131 H13C 111.1 . . ?
C132 C131 H13C 111.1 . . ?
N23 C131 H13D 111.1 . . ?
C132 C131 H13D 111.1 . . ?
H13C C131 H13D 109 . . ?
N24 C132 C131 103.6(7) . . ?
N24 C132 H13E 111 . . ?
C131 C132 H13E 111 . . ?
N24 C132 H13F 111 . . ?
C131 C132 H13F 111 . . ?
H13E C132 H13F 109 . . ?
F1 C133 F2 109.3(6) . . ?
F1 C133 F3 109.3(6) . . ?
F2 C133 F3 104.9(6) . . ?
F1 C133 S13 110.7(5) . . ?
F2 C133 S13 112.6(5) . . ?
F3 C133 S13 109.8(5) . . ?
S14 C134 F4 125(2) . . ?
S14 C134 F5 123.5(7) . . ?
F4 C134 F5 94.6(12) . . ?
S14 C134 F6 114.0(7) . . ?
F4 C134 F6 100.4(11) . . ?
F5 C134 F6 92.9(16) . . ?
F7 C135 F9 118.3(10) . . ?
F7 C135 F8 111.0(10) . . ?
F9 C135 F8 100.9(9) . . ?
F7 C135 S15 110.6(7) . . ?
F9 C135 S15 107.6(8) . . ?
F8 C135 S15 107.6(7) . . ?
F12 C136 F10 112.0(8) . . ?
F12 C136 F11 105.7(7) . . ?
F10 C136 F11 92.6(9) . . ?
F12 C136 S16 119.8(11) . . ?
F10 C136 S16 114.4(5) . . ?
F11 C136 S16 108.2(5) . . ?
C25 N1 C23 118.0(3) . . ?
C25 N1 Pd1 121.6(3) . . ?
C23 N1 Pd1 120.3(3) . . ?
C30 N2 C28 118.1(4) . . ?
C30 N2 Pd2 119.8(3) . . ?
C28 N2 Pd2 122.0(3) . . ?
C35 N3 C33 116.9(4) . . ?
C35 N3 Pd3 121.4(3) . . ?
C33 N3 Pd3 121.7(3) . . ?
C38 N4 C40 116.2(5) . . ?
C38 N4 Pd4 122.4(4) . . ?
C40 N4 Pd4 121.4(4) . . ?
C63 N5 C65 116.7(4) . . ?
C63 N5 Pd3 122.8(3) . . ?
C65 N5 Pd3 120.3(3) . . ?
C68 N6 C70 117.1(4) . . ?
C68 N6 Pd4 121.9(4) . . ?
C70 N6 Pd4 121.0(4) . . ?
C75 N7 C73 118.7(4) . . ?
C75 N7 Pd5 121.4(3) . . ?
C73 N7 Pd5 119.8(3) . . ?
C78 N8 C80 118.3(4) . . ?
C78 N8 Pd6 120.5(3) . . ?
C80 N8 Pd6 121.1(3) . . ?
C102 N9 C100 117.7(4) . . ?
C102 N9 Pd5 120.5(3) . . ?
C100 N9 Pd5 121.9(3) . . ?
C107 N10 C105 118.0(5) . . ?
C107 N10 Pd6 121.6(3) . . ?
C105 N10 Pd6 120.4(4) . . ?
C115 N11 C113 118.4(4) . . ?
C115 N11 Pd1 121.1(3) . . ?
C113 N11 Pd1 120.5(3) . . ?
C120 N12 C118 118.2(4) . . ?
C120 N12 Pd2 121.2(3) . . ?
C118 N12 Pd2 120.4(3) . . ?
C121 N13 Pd1 108.4(3) . . ?
C121 N13 H13G 110 . . ?
Pd1 N13 H13G 110 . . ?
C121 N13 H13H 110 . . ?
Pd1 N13 H13H 110 . . ?
H13G N13 H13H 108.4 . . ?
C122 N14 Pd1 107.5(3) . . ?
C122 N14 H14A 110.2 . . ?
Pd1 N14 H14A 110.2 . . ?
C122 N14 H14B 110.2 . . ?
Pd1 N14 H14B 110.2 . . ?
H14A N14 H14B 108.5 . . ?
C123 N15 Pd2 109.6(3) . . ?
C123 N15 H15A 109.8 . . ?
Pd2 N15 H15A 109.8 . . ?
C123 N15 H15B 109.8 . . ?
Pd2 N15 H15B 109.8 . . ?
H15A N15 H15B 108.2 . . ?
C124 N16 Pd2 107.8(4) . . ?
C124 N16 H16A 110.1 . . ?
Pd2 N16 H16A 110.1 . . ?
C124 N16 H16B 110.1 . . ?
Pd2 N16 H16B 110.1 . . ?
H16A N16 H16B 108.5 . . ?
C125 N17 Pd3 109.7(5) . . ?
C125 N17 H17A 109.7 . . ?
Pd3 N17 H17A 109.7 . . ?
C125 N17 H17B 109.7 . . ?
Pd3 N17 H17B 109.7 . . ?
H17A N17 H17B 108.2 . . ?
C126 N18 Pd3 108.1(5) . . ?
C126 N18 H18A 110.1 . . ?
Pd3 N18 H18A 110.1 . . ?
C126 N18 H18B 110.1 . . ?
Pd3 N18 H18B 110.1 . . ?
H18A N18 H18B 108.4 . . ?
C127 N19 Pd4 108.9(7) . . ?
C127 N19 H19A 109.9 . . ?
Pd4 N19 H19A 109.9 . . ?
C127 N19 H19B 109.9 . . ?
Pd4 N19 H19B 109.9 . . ?
H19A N19 H19B 108.3 . . ?
C128 N20 Pd4 109.6(6) . . ?
C128 N20 H20A 109.8 . . ?
Pd4 N20 H20A 109.8 . . ?
C128 N20 H20B 109.8 . . ?
Pd4 N20 H20B 109.8 . . ?
H20A N20 H20B 108.2 . . ?
C129 N21 Pd5 108.2(4) . . ?
C129 N21 H21A 110 . . ?
Pd5 N21 H21A 110 . . ?
C129 N21 H21B 110 . . ?
Pd5 N21 H21B 110 . . ?
H21A N21 H21B 108.4 . . ?
C130 N22 Pd5 106.9(4) . . ?
C130 N22 H22A 110.3 . . ?
Pd5 N22 H22A 110.3 . . ?
C130 N22 H22B 110.3 . . ?
Pd5 N22 H22B 110.3 . . ?
H22A N22 H22B 108.6 . . ?
C131 N23 Pd6 108.7(4) . . ?
C131 N23 H23A 109.9 . . ?
Pd6 N23 H23A 109.9 . . ?
C131 N23 H23B 109.9 . . ?
Pd6 N23 H23B 109.9 . . ?
H23A N23 H23B 108.3 . . ?
C132 N24 Pd6 107.9(5) . . ?
C132 N24 H24A 110.1 . . ?
Pd6 N24 H24A 110.1 . . ?
C132 N24 H24B 110.1 . . ?
Pd6 N24 H24B 110.1 . . ?
H24A N24 H24B 108.4 . . ?
N14 Pd1 N11 91.85(16) . . ?
N14 Pd1 N1 176.54(16) . . ?
N11 Pd1 N1 91.59(14) . . ?
N14 Pd1 N13 84.72(18) . . ?
N11 Pd1 N13 176.29(16) . . ?
N1 Pd1 N13 91.84(16) . . ?
N15 Pd2 N12 173.97(18) . . ?
N15 Pd2 N2 93.30(16) . . ?
N12 Pd2 N2 92.73(15) . . ?
N15 Pd2 N16 83.5(2) . . ?
N12 Pd2 N16 90.48(18) . . ?
N2 Pd2 N16 176.3(2) . . ?
N3 Pd3 N18 91.99(19) . . ?
N3 Pd3 N5 92.15(15) . . ?
N18 Pd3 N5 174.5(2) . . ?
N3 Pd3 N17 175.3(2) . . ?
N18 Pd3 N17 83.5(2) . . ?
N5 Pd3 N17 92.3(2) . . ?
N20 Pd4 N4 93.1(2) . . ?
N20 Pd4 N19 83.4(3) . . ?
N4 Pd4 N19 176.2(2) . . ?
N20 Pd4 N6 175.0(2) . . ?
N4 Pd4 N6 91.76(16) . . ?
N19 Pd4 N6 91.7(2) . . ?
N7 Pd5 N21 175.73(18) . . ?
N7 Pd5 N9 92.51(14) . . ?
N21 Pd5 N9 91.66(17) . . ?
N7 Pd5 N22 90.74(17) . . ?
N21 Pd5 N22 85.1(2) . . ?
N9 Pd5 N22 175.8(2) . . ?
N10 Pd6 N24 176.0(2) . . ?
N10 Pd6 N23 92.3(2) . . ?
N24 Pd6 N23 83.8(2) . . ?
N10 Pd6 N8 90.91(16) . . ?
N24 Pd6 N8 92.99(18) . . ?
N23 Pd6 N8 176.6(2) . . ?
C1 S1 C2 96.18(19) . . ?
C1 S2 C3 96.57(19) . . ?
C19 S3 C18 97.0(2) . . ?
C20 S4 C18 95.7(2) . . ?
C43 S5 C41 95.6(2) . . ?
C44 S6 C41 96.5(2) . . ?
C59 S7 C58 96.53(19) . . ?
C60 S8 C58 97.2(2) . . ?
C82 S9 C81 95.5(2) . . ?
C83 S10 C81 96.1(2) . . ?
C109 S11 C108 96.13(19) . . ?
C110 S12 C108 95.73(19) . . ?
O1 S13 O3 119.6(4) . . ?
O1 S13 O2 113.6(3) . . ?
O3 S13 O2 110.2(3) . . ?
O1 S13 C133 105.6(3) . . ?
O3 S13 C133 101.7(3) . . ?
O2 S13 C133 104.0(4) . . ?
C134 S14 O5 103.4(9) . . ?
C134 S14 O6 98.9(13) . . ?
O5 S14 O6 121.3(7) . . ?
C134 S14 O4 96.4(10) . . ?
O5 S14 O4 112.4(7) . . ?
O6 S14 O4 118.1(8) . . ?
O7 S15 O8 115.3(5) . . ?
O7 S15 O9 118.2(5) . . ?
O8 S15 O9 111.8(4) . . ?
O7 S15 C135 101.3(4) . . ?
O8 S15 C135 103.4(4) . . ?
O9 S15 C135 104.2(6) . . ?
O12 S16 O10 114.4(3) . . ?
O12 S16 O11 114.5(4) . . ?
O10 S16 O11 118.1(3) . . ?
O12 S16 C136 104.8(4) . . ?
O10 S16 C136 95.7(4) . . ?
O11 S16 C136 106.1(5) . . ?
 
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.209 -0.011  0.012     20881      8104 ' '
_platon_squeeze_details
;
The unit cell contains anions and solvent molecules which were not
 modelled but the corresponding scattering contribution were taken into account
 using SQUEEZE/PLATON procedure. The unit cell contains 1 void of 20881 A3
 containing about 8104 electrons from which 2336 electrons can be attributed to
 the 32 missing CF3SO3 anions in the unit cell. The others 5768 electrons can be
  attributed to solvent molecules. As the solvent composition is not well known,
 it has not been included in the calculation of the empirical formula, formula
 weight, density, linear absorption coefficient and F(000).
;
