#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515538.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_1515538
loop_
_publ_author_name
'Blanco, Victor'
'García, Marcos D.'
'Peinador, Carlos'
'Quintela, José M.'
_publ_section_title
;
 Self-assembly of new fluorescent Pd(ii) and Pt(ii)
 2,7-diazapyrenium-based metallocycles and study of their inclusion
 complexes and [3]catenanes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              2407
_journal_paper_doi               10.1039/c1sc00508a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C74 H76 F15 N8 O22 P Pd S3'
_chemical_formula_weight         1947.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.003(5)
_cell_angle_beta                 102.035(5)
_cell_angle_gamma                107.893(5)
_cell_formula_units_Z            2
_cell_length_a                   12.518(5)
_cell_length_b                   18.378(5)
_cell_length_c                   20.119(5)
_cell_measurement_reflns_used    14442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.452
_cell_measurement_theta_min      4.333
_cell_volume                     4221(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96651
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         21129
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          2.446
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3326
_refine_ls_wR_factor_ref         0.3874
_reflns_number_gt                11518
_reflns_number_total             21129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00508a.txt
_cod_data_source_block           0830348_b1_0s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6878(6) 0.7537(4) 0.7825(3) 0.0359(15) Uani 1 1 d .
H1 H 0.6328 0.7762 0.7930 0.043 Uiso 1 1 calc R
C2 C 0.6613(5) 0.6723(3) 0.7767(3) 0.0292(13) Uani 1 1 d .
C3 C 0.7447(6) 0.6407(4) 0.7619(3) 0.0299(13) Uani 1 1 d .
C4 C 0.8515(5) 0.6907(4) 0.7530(3) 0.0309(14) Uani 1 1 d .
C5 C 0.8684(6) 0.7703(4) 0.7600(3) 0.0350(15) Uani 1 1 d .
H5 H 0.9390 0.8048 0.7549 0.042 Uiso 1 1 calc R
C6 C 0.9332(6) 0.6574(4) 0.7368(4) 0.0380(15) Uani 1 1 d .
H6 H 1.0034 0.6904 0.7301 0.046 Uiso 1 1 calc R
C7 C 0.9148(6) 0.5802(4) 0.7307(4) 0.0370(15) Uani 1 1 d .
H7 H 0.9719 0.5598 0.7204 0.044 Uiso 1 1 calc R
C8 C 0.8064(6) 0.5285(4) 0.7398(3) 0.0333(14) Uani 1 1 d .
C9 C 0.7232(6) 0.5603(4) 0.7542(3) 0.0286(13) Uani 1 1 d .
C10 C 0.5542(6) 0.6216(4) 0.7848(3) 0.0311(13) Uani 1 1 d .
H10 H 0.4973 0.6427 0.7944 0.037 Uiso 1 1 calc R
C11 C 0.5333(6) 0.5445(4) 0.7789(3) 0.0311(14) Uani 1 1 d .
H11 H 0.4622 0.5117 0.7850 0.037 Uiso 1 1 calc R
C12 C 0.6170(6) 0.5115(4) 0.7637(3) 0.0300(13) Uani 1 1 d .
C13 C 0.5995(6) 0.4322(4) 0.7578(3) 0.0311(14) Uani 1 1 d .
H13 H 0.5295 0.3981 0.7639 0.037 Uiso 1 1 calc R
C14 C 0.7833(6) 0.4504(4) 0.7347(3) 0.0332(14) Uani 1 1 d .
H14 H 0.8390 0.4283 0.7249 0.040 Uiso 1 1 calc R
C15 C 0.6582(6) 0.3196(4) 0.7367(3) 0.0360(15) Uani 1 1 d .
H15A H 0.6145 0.2996 0.7703 0.043 Uiso 1 1 calc R
H15B H 0.7326 0.3095 0.7472 0.043 Uiso 1 1 calc R
C16 C 0.4745(6) 0.2465(4) 0.6534(4) 0.0367(15) Uani 1 1 d .
H16 H 0.4385 0.2482 0.6904 0.044 Uiso 1 1 calc R
C17 C 0.4077(6) 0.2107(4) 0.5868(4) 0.0361(15) Uani 1 1 d .
C18 C 0.4655(6) 0.2061(3) 0.5333(4) 0.0343(15) Uani 1 1 d .
C19 C 0.5877(6) 0.2369(4) 0.5500(4) 0.0358(15) Uani 1 1 d .
C20 C 0.6475(6) 0.2728(4) 0.6173(3) 0.0356(15) Uani 1 1 d .
H20 H 0.7301 0.2933 0.6296 0.043 Uiso 1 1 calc R
C21 C 0.6453(7) 0.2306(4) 0.4957(4) 0.0422(17) Uani 1 1 d .
H21 H 0.7278 0.2495 0.5066 0.051 Uiso 1 1 calc R
C22 C 0.5830(7) 0.1982(4) 0.4295(4) 0.0441(17) Uani 1 1 d .
H22 H 0.6221 0.1938 0.3943 0.053 Uiso 1 1 calc R
C23 C 0.4577(6) 0.1702(3) 0.4118(4) 0.0357(15) Uani 1 1 d .
C24 C 0.3990(6) 0.1718(4) 0.4640(3) 0.0335(14) Uani 1 1 d .
C25 C 0.2820(6) 0.1783(4) 0.5686(4) 0.0393(16) Uani 1 1 d .
H25 H 0.2425 0.1787 0.6041 0.047 Uiso 1 1 calc R
C26 C 0.2202(6) 0.1477(4) 0.5025(4) 0.0381(15) Uani 1 1 d .
H26 H 0.1376 0.1287 0.4916 0.046 Uiso 1 1 calc R
C27 C 0.2784(6) 0.1434(4) 0.4477(4) 0.0369(15) Uani 1 1 d .
C28 C 0.7823(7) 0.8835(4) 0.6221(4) 0.0399(16) Uani 1 1 d .
H28 H 0.8649 0.9020 0.6346 0.048 Uiso 1 1 calc R
C29 C 0.6089(7) 0.8587(4) 0.6562(4) 0.0422(17) Uani 1 1 d .
H29 H 0.5718 0.8611 0.6927 0.051 Uiso 1 1 calc R
C30 C 0.9688(10) 1.0356(5) 0.8862(5) 0.074(3) Uani 1 1 d .
H30A H 1.0391 1.0428 0.8689 0.089 Uiso 1 1 calc R
H30B H 0.9936 1.0589 0.9363 0.089 Uiso 1 1 calc R
C31 C 0.8927(11) 1.0742(5) 0.8477(5) 0.083(4) Uani 1 1 d .
H31A H 0.8273 1.0726 0.8685 0.100 Uiso 1 1 calc R
H31B H 0.9380 1.1294 0.8495 0.100 Uiso 1 1 calc R
C32 C 0.5498(6) 0.6350(3) 0.6040(3) 0.0320(14) Uani 1 1 d .
H32 H 0.5143 0.6722 0.6145 0.038 Uiso 1 1 calc R
C33 C 0.6561(6) 0.6584(4) 0.5890(3) 0.0344(15) Uani 1 1 d .
H33 H 0.6921 0.7118 0.5881 0.041 Uiso 1 1 calc R
C34 C 0.7130(6) 0.6053(4) 0.5750(3) 0.0341(14) Uani 1 1 d .
H34 H 0.7874 0.6228 0.5661 0.041 Uiso 1 1 calc R
C35 C 0.6594(6) 0.5281(4) 0.5744(3) 0.0300(13) Uani 1 1 d .
C36 C 0.5490(6) 0.5001(3) 0.5878(3) 0.0288(13) Uani 1 1 d .
C36A C 0.4915(6) 0.4201(4) 0.5870(3) 0.0304(14) Uani 1 1 d .
H36A H 0.5263 0.3826 0.5759 0.036 Uiso 1 1 calc R
C37 C 0.3852(6) 0.3969(4) 0.6024(3) 0.0346(15) Uani 1 1 d .
H37 H 0.3463 0.3433 0.6009 0.042 Uiso 1 1 calc R
C38 C 0.3341(6) 0.4523(4) 0.6202(3) 0.0342(14) Uani 1 1 d .
H38 H 0.2625 0.4361 0.6327 0.041 Uiso 1 1 calc R
C39 C 0.3868(6) 0.5292(4) 0.6196(3) 0.0299(13) Uani 1 1 d .
C40 C 0.4942(5) 0.5561(3) 0.6038(3) 0.0279(13) Uani 1 1 d .
C41 C 0.8158(6) 0.4981(4) 0.5443(4) 0.0385(16) Uani 1 1 d .
H41A H 0.8749 0.5383 0.5828 0.046 Uiso 1 1 calc R
H41B H 0.8057 0.5217 0.5027 0.046 Uiso 1 1 calc R
C42 C 0.8544(7) 0.4300(5) 0.5297(4) 0.050(2) Uani 1 1 d .
H42A H 0.7885 0.3850 0.4998 0.060 Uiso 1 1 calc R
H42B H 0.9167 0.4434 0.5053 0.060 Uiso 1 1 calc R
C43 C 0.9679(8) 0.3663(6) 0.5908(5) 0.062(2) Uani 1 1 d .
H43A H 1.0374 0.3971 0.5775 0.075 Uiso 1 1 calc R
H43B H 0.9253 0.3194 0.5537 0.075 Uiso 1 1 calc R
C44 C 1.0051(7) 0.3421(5) 0.6552(5) 0.055(2) Uani 1 1 d .
H44A H 1.0540 0.3099 0.6485 0.065 Uiso 1 1 calc R
H44B H 1.0528 0.3888 0.6916 0.065 Uiso 1 1 calc R
C45 C 0.9354(9) 0.2487(6) 0.7213(6) 0.072(3) Uani 1 1 d .
H45A H 0.9947 0.2293 0.7075 0.086 Uiso 1 1 calc R
H45B H 0.8642 0.2030 0.7146 0.086 Uiso 1 1 calc R
C46 C 0.9779(9) 0.2854(7) 0.7949(6) 0.077(3) Uani 1 1 d .
H46A H 1.0420 0.3355 0.8016 0.093 Uiso 1 1 calc R
H46B H 1.0085 0.2509 0.8216 0.093 Uiso 1 1 calc R
C47 C 0.9096(9) 0.3160(6) 0.8914(5) 0.071(3) Uani 1 1 d .
H47A H 0.9866 0.3576 0.9103 0.086 Uiso 1 1 calc R
H47B H 0.9126 0.2690 0.9100 0.086 Uiso 1 1 calc R
C48 C 0.8170(9) 0.3427(6) 0.9128(5) 0.067(3) Uani 1 1 d .
H48A H 0.7386 0.3066 0.8868 0.080 Uiso 1 1 calc R
H48B H 0.8244 0.3451 0.9631 0.080 Uiso 1 1 calc R
C49 C 0.7673(9) 0.4579(6) 0.9161(4) 0.060(2) Uani 1 1 d .
C50 C 0.6591(9) 0.4252(6) 0.9242(4) 0.060(2) Uani 1 1 d .
H50 H 0.6266 0.3703 0.9200 0.072 Uiso 1 1 calc R
C51 C 0.5934(9) 0.4752(6) 0.9392(4) 0.062(2) Uani 1 1 d .
H51 H 0.5177 0.4527 0.9451 0.074 Uiso 1 1 calc R
C52 C 0.6387(8) 0.5533(5) 0.9450(4) 0.053(2) Uani 1 1 d .
H52 H 0.5951 0.5854 0.9551 0.063 Uiso 1 1 calc R
C53 C 0.7529(7) 0.5875(5) 0.9357(4) 0.0468(19) Uani 1 1 d .
C55 C 0.8056(8) 0.6692(6) 0.9423(4) 0.056(2) Uani 1 1 d .
C56 C 0.9129(8) 0.7011(6) 0.9374(4) 0.058(2) Uani 1 1 d .
H56 H 0.9469 0.7562 0.9441 0.069 Uiso 1 1 calc R
C57 C 0.9772(8) 0.6524(6) 0.9220(4) 0.061(2) Uani 1 1 d .
H57 H 1.0538 0.6758 0.9177 0.074 Uiso 1 1 calc R
C58 C 0.9326(8) 0.5732(6) 0.9132(4) 0.057(2) Uani 1 1 d .
H58 H 0.9759 0.5415 0.9015 0.069 Uiso 1 1 calc R
C59 C 0.8181(7) 0.5395(5) 0.9221(4) 0.051(2) Uani 1 1 d .
C60 C 0.7857(9) 0.7939(6) 0.9757(6) 0.075(3) Uani 1 1 d .
H60A H 0.8397 0.8058 1.0223 0.090 Uiso 1 1 calc R
H60B H 0.8311 0.8161 0.9436 0.090 Uiso 1 1 calc R
C61 C 0.6992(10) 0.8278(6) 0.9782(5) 0.073(3) Uani 1 1 d .
H61A H 0.7307 0.8746 1.0160 0.087 Uiso 1 1 calc R
H61B H 0.6321 0.7901 0.9886 0.087 Uiso 1 1 calc R
C62 C 0.5734(9) 0.8851(5) 0.9120(5) 0.068(3) Uani 1 1 d .
H62A H 0.6018 0.9315 0.9500 0.082 Uiso 1 1 calc R
H62B H 0.5024 0.8477 0.9188 0.082 Uiso 1 1 calc R
C63 C 0.5467(9) 0.9082(5) 0.8445(5) 0.066(3) Uani 1 1 d .
H63A H 0.4986 0.9418 0.8470 0.079 Uiso 1 1 calc R
H63B H 0.6204 0.9397 0.8357 0.079 Uiso 1 1 calc R
C64 C 0.3644(9) 0.8186(6) 0.7696(6) 0.074(3) Uani 1 1 d .
H64A H 0.3347 0.8102 0.7186 0.089 Uiso 1 1 calc R
H64B H 0.3397 0.8601 0.7909 0.089 Uiso 1 1 calc R
C65 C 0.3113(8) 0.7433(5) 0.7939(6) 0.071(3) Uani 1 1 d .
H65A H 0.3500 0.7493 0.8434 0.086 Uiso 1 1 calc R
H65B H 0.2279 0.7345 0.7899 0.086 Uiso 1 1 calc R
C66 C 0.2319(7) 0.6410(4) 0.6943(5) 0.052(2) Uani 1 1 d .
H66A H 0.2369 0.6757 0.6602 0.062 Uiso 1 1 calc R
H66B H 0.1553 0.6305 0.7047 0.062 Uiso 1 1 calc R
C67 C 0.2436(6) 0.5674(4) 0.6652(4) 0.0426(17) Uani 1 1 d .
H67A H 0.2553 0.5372 0.7019 0.051 Uiso 1 1 calc R
H67B H 0.1724 0.5354 0.6286 0.051 Uiso 1 1 calc R
C70 C 0.303(2) 0.9264(9) 0.9457(10) 0.33(3) Uani 1 1 d D
C71 C 0.2863(14) 0.2709(18) 0.8663(10) 0.187(5) Uani 1 1 d DU
C72 C 0.493(3) 0.0371(16) 0.6138(11) 0.229(7) Uani 1 1 d DU
C78 C 0.2918(15) 0.5389(12) 0.8897(7) 0.149(7) Uani 1 1 d .
H78A H 0.3419 0.5139 0.8720 0.223 Uiso 1 1 calc R
H78B H 0.2764 0.5205 0.9316 0.223 Uiso 1 1 calc R
H78C H 0.3307 0.5956 0.9008 0.223 Uiso 1 1 calc R
C79 C 0.1865(10) 0.5197(6) 0.8391(5) 0.065(3) Uani 1 1 d .
C80 C 0.4148(13) 0.7981(11) 1.0400(10) 0.112(5) Uani 1 1 d .
C81 C 0.465(2) 0.8555(11) 1.1027(13) 0.218(14) Uani 1 1 d .
H81A H 0.4316 0.8352 1.1396 0.326 Uiso 1 1 calc R
H81B H 0.4471 0.9029 1.0956 0.326 Uiso 1 1 calc R
H81C H 0.5490 0.8678 1.1160 0.326 Uiso 1 1 calc R
N1 N 0.7857(5) 0.7996(3) 0.7738(3) 0.0321(12) Uani 1 1 d .
N2 N 0.6812(5) 0.4034(3) 0.7434(3) 0.0314(12) Uani 1 1 d .
N3 N 0.5899(5) 0.2790(3) 0.6655(3) 0.0353(13) Uani 1 1 d .
N4 N 0.7265(5) 0.8836(3) 0.6710(3) 0.0344(13) Uani 1 1 d .
N5 N 0.9010(6) 0.9522(4) 0.8747(3) 0.0530(17) Uani 1 1 d .
H5A H 0.8494 0.9444 0.9019 0.064 Uiso 1 1 calc R
H5B H 0.9498 0.9246 0.8865 0.064 Uiso 1 1 calc R
N6 N 0.8478(7) 1.0298(4) 0.7738(4) 0.061(2) Uani 1 1 d .
H6A H 0.9023 1.0470 0.7496 0.073 Uiso 1 1 calc R
H6B H 0.7811 1.0381 0.7527 0.073 Uiso 1 1 calc R
N7 N 0.1017(9) 0.5019(6) 0.7985(6) 0.092(3) Uani 1 1 d .
N8 N 0.3822(13) 0.7406(7) 0.9920(8) 0.122(5) Uani 1 1 d .
O1 O 0.7090(4) 0.4718(3) 0.5623(2) 0.0354(10) Uani 1 1 d .
O2 O 0.8976(6) 0.4103(4) 0.5958(3) 0.0635(17) Uani 1 1 d .
O3 O 0.9099(5) 0.2990(4) 0.6768(4) 0.0658(18) Uani 1 1 d .
O4 O 0.8835(5) 0.2991(4) 0.8199(3) 0.0605(16) Uani 1 1 d .
O5 O 0.8356(6) 0.4167(4) 0.8972(3) 0.0666(17) Uani 1 1 d .
O6 O 0.7325(5) 0.7111(3) 0.9524(3) 0.0543(14) Uani 1 1 d .
O7 O 0.6603(6) 0.8500(3) 0.9130(3) 0.0639(16) Uani 1 1 d .
O8 O 0.4866(5) 0.8436(3) 0.7871(3) 0.0598(16) Uani 1 1 d .
O9 O 0.3217(5) 0.6780(3) 0.7559(3) 0.0573(15) Uani 1 1 d .
O10 O 0.3434(4) 0.5870(3) 0.6363(2) 0.0379(11) Uani 1 1 d .
O11 O 0.0532(8) 0.8727(5) 0.9165(6) 0.134(4) Uani 1 1 d .
O12 O 0.1852(8) 0.8476(5) 1.0171(5) 0.113(3) Uani 1 1 d .
O13 O 0.1760(8) 0.9815(4) 1.0025(5) 0.100(3) Uani 1 1 d .
O14 O 0.3015(13) 0.3739(7) 0.8029(6) 0.157(5) Uani 1 1 d U
O15 O 0.4211(7) 0.2924(5) 0.7929(4) 0.100(3) Uani 1 1 d U
O16 O 0.2139(9) 0.2475(6) 0.7322(6) 0.154(5) Uani 1 1 d U
O17 O 0.4967(18) 0.1165(10) 0.7238(10) 0.248(7) Uani 1 1 d U
O18 O 0.6495(10) 0.1379(6) 0.6844(10) 0.209(6) Uani 1 1 d U
O19 O 0.6204(11) 0.0396(7) 0.7400(7) 0.158(5) Uani 1 1 d U
O20 O 0.859(3) 0.0712(7) 0.5776(19) 0.48(3) Uani 1 1 d .
O21 O 0.0829(18) 0.9603(8) 0.7410(6) 0.230(9) Uani 1 1 d .
O22 O 0.414(2) 0.0178(17) 0.741(2) 0.42(2) Uani 1 1 d .
F1 F 0.1051(5) 0.7940(3) 0.6692(3) 0.0712(14) Uani 1 1 d .
F2 F -0.0791(4) 0.7694(3) 0.6099(3) 0.0608(13) Uani 1 1 d .
F3 F 0.0132(4) 0.6838(3) 0.5868(3) 0.0614(13) Uani 1 1 d .
F4 F -0.0291(5) 0.7566(4) 0.5092(3) 0.0763(16) Uani 1 1 d .
F5 F 0.1563(5) 0.7808(3) 0.5678(3) 0.0785(17) Uani 1 1 d .
F6 F 0.0622(5) 0.8657(3) 0.5895(3) 0.0700(15) Uani 1 1 d .
F7 F 0.2483(15) 0.8483(10) 0.8957(10) 0.307(11) Uani 1 1 d .
F8 F 0.3591(14) 0.9313(15) 0.9905(16) 0.43(2) Uani 1 1 d .
F9 F 0.2598(11) 0.9669(7) 0.8924(6) 0.184(5) Uani 1 1 d .
F10 F 0.3750(10) 0.3063(8) 0.9193(5) 0.164(4) Uani 1 1 d U
F11 F 0.2801(12) 0.1830(10) 0.8532(8) 0.266(7) Uani 1 1 d U
F12 F 0.1999(12) 0.2861(15) 0.8834(9) 0.342(10) Uani 1 1 d U
F13 F 0.448(2) 0.0635(8) 0.5947(10) 0.347(9) Uani 1 1 d U
F14 F 0.4249(13) -0.0389(6) 0.6449(9) 0.218(5) Uani 1 1 d U
F15 F 0.544(3) -0.0159(10) 0.5780(11) 0.335(11) Uani 1 1 d U
P1 P 0.03868(19) 0.77571(13) 0.58808(12) 0.0497(5) Uani 1 1 d .
S1 S 0.1667(5) 0.9098(3) 0.9628(4) 0.185(3) Uani 1 1 d D
S2 S 0.3051(2) 0.29671(18) 0.78856(16) 0.0786(8) Uani 1 1 d DU
S3 S 0.5681(3) 0.0801(2) 0.6981(2) 0.1013(12) Uani 1 1 d DU
Pd01 Pd 0.81397(5) 0.91479(3) 0.77349(3) 0.0415(2) 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 122.5(6) . .
C1 C2 C3 117.6(6) . .
C1 C2 C10 123.1(6) . .
C3 C2 C10 119.3(6) . .
C9 C3 C2 120.6(6) . .
C9 C3 C4 119.5(6) . .
C2 C3 C4 119.9(6) . .
C5 C4 C6 123.5(6) . .
C5 C4 C3 117.6(6) . .
C6 C4 C3 118.9(6) . .
N1 C5 C4 121.5(6) . .
C7 C6 C4 122.3(6) . .
C6 C7 C8 119.5(7) . .
C14 C8 C9 118.9(6) . .
C14 C8 C7 122.2(6) . .
C9 C8 C7 118.9(6) . .
C3 C9 C8 120.8(6) . .
C3 C9 C12 118.8(6) . .
C8 C9 C12 120.3(6) . .
C11 C10 C2 120.8(6) . .
C10 C11 C12 120.5(6) . .
C13 C12 C9 117.6(6) . .
C13 C12 C11 122.5(6) . .
C9 C12 C11 120.0(6) . .
N2 C13 C12 120.6(6) . .
N2 C14 C8 120.9(6) . .
N2 C15 N3 109.7(5) . .
N3 C16 C17 119.8(7) . .
C16 C17 C18 118.3(7) . .
C16 C17 C25 123.2(7) . .
C18 C17 C25 118.5(6) . .
C19 C18 C24 121.1(6) . .
C19 C18 C17 119.3(6) . .
C24 C18 C17 119.5(6) . .
C20 C19 C18 118.7(7) . .
C20 C19 C21 122.4(7) . .
C18 C19 C21 118.9(6) . .
N3 C20 C19 120.3(7) . .
C22 C21 C19 120.6(7) . .
C21 C22 C23 120.5(7) . .
C29 C23 C24 117.8(7) 2_666 .
C29 C23 C22 122.1(7) 2_666 .
C24 C23 C22 120.2(6) . .
C27 C24 C23 120.6(6) . .
C27 C24 C18 120.8(6) . .
C23 C24 C18 118.5(6) . .
C26 C25 C17 121.2(7) . .
C25 C26 C27 120.5(7) . .
C24 C27 C28 118.1(7) . 2_666
C24 C27 C26 119.3(6) . .
C28 C27 C26 122.4(7) 2_666 .
N4 C28 C27 120.9(7) . 2_666
N4 C29 C23 120.5(7) . 2_666
N5 C30 C31 107.8(8) . .
N6 C31 C30 107.0(8) . .
C33 C32 C40 119.8(6) . .
C32 C33 C34 121.7(6) . .
C35 C34 C33 119.0(6) . .
C34 C35 O1 123.3(6) . .
C34 C35 C36 122.0(6) . .
O1 C35 C36 114.7(5) . .
C35 C36 C36A 122.9(6) . .
C35 C36 C40 117.8(5) . .
C36A C36 C40 119.3(6) . .
C37 C36A C36 120.0(6) . .
C36A C37 C38 120.4(6) . .
C39 C38 C37 120.4(6) . .
C38 C39 O10 124.3(6) . .
C38 C39 C40 121.7(6) . .
O10 C39 C40 113.9(5) . .
C32 C40 C39 122.2(6) . .
C32 C40 C36 119.7(6) . .
C39 C40 C36 118.2(5) . .
O1 C41 C42 108.5(6) . .
O2 C42 C41 108.1(7) . .
O2 C43 C44 112.7(8) . .
O3 C44 C43 111.4(7) . .
O3 C45 C46 114.2(8) . .
C45 C46 O4 109.5(8) . .
O4 C47 C48 108.8(7) . .
O5 C48 C47 105.5(8) . .
C50 C49 O5 124.9(9) . .
C50 C49 C59 121.8(9) . .
O5 C49 C59 113.2(9) . .
C49 C50 C51 119.1(9) . .
C52 C51 C50 120.9(9) . .
C51 C52 C53 119.7(9) . .
C59 C53 C55 118.0(8) . .
C59 C53 C52 119.8(8) . .
C55 C53 C52 122.2(8) . .
C56 C55 O6 124.0(9) . .
C56 C55 C53 122.3(10) . .
O6 C55 C53 113.7(7) . .
C55 C56 C57 119.5(9) . .
C58 C57 C56 122.3(9) . .
C57 C58 C59 117.7(9) . .
C53 C59 C49 118.7(8) . .
C53 C59 C58 120.2(8) . .
C49 C59 C58 121.1(9) . .
C61 C60 O6 109.8(8) . .
C60 C61 O7 111.4(9) . .
O7 C62 C63 108.6(8) . .
O8 C63 C62 114.0(7) . .
O8 C64 C65 112.1(8) . .
O9 C65 C64 113.0(8) . .
O9 C66 C67 109.5(6) . .
O10 C67 C66 107.4(6) . .
F8 C70 F7 119(2) . .
F8 C70 F9 147(3) . .
F7 C70 F9 91.7(17) . .
F8 C70 S1 107(2) . .
F7 C70 S1 86.8(13) . .
F9 C70 S1 84.7(13) . .
F12 C71 F10 105(2) . .
F12 C71 F11 118(2) . .
F10 C71 F11 105.4(14) . .
F12 C71 S2 112.4(12) . .
F10 C71 S2 114.6(13) . .
F11 C71 S2 101.5(16) . .
F13 C72 F14 115(4) . .
F13 C72 F15 129(3) . .
F14 C72 F15 87.1(17) . .
F13 C72 S3 112(2) . .
F14 C72 S3 86.5(13) . .
F15 C72 S3 114.9(17) . .
N7 C79 C78 177.8(13) . .
N8 C80 C81 168(2) . .
C1 N1 C5 120.9(6) . .
C1 N1 Pd01 121.2(5) . .
C5 N1 Pd01 117.7(4) . .
C13 N2 C14 121.8(5) . .
C13 N2 C15 118.6(6) . .
C14 N2 C15 119.7(5) . .
C16 N3 C20 123.4(6) . .
C16 N3 C15 118.4(6) . .
C20 N3 C15 118.1(6) . .
C28 N4 C29 122.1(6) . .
C28 N4 Pd01 121.2(5) . .
C29 N4 Pd01 116.6(5) . .
C30 N5 Pd01 108.5(5) . .
C31 N6 Pd01 108.9(5) . .
C35 O1 C41 115.2(5) . .
C43 O2 C42 112.3(6) . .
C44 O3 C45 114.0(6) . .
C47 O4 C46 112.2(7) . .
C49 O5 C48 118.0(7) . .
C55 O6 C60 117.0(7) . .
C62 O7 C61 114.4(7) . .
C64 O8 C63 116.4(7) . .
C65 O9 C66 115.1(7) . .
C39 O10 C67 117.9(5) . .
C72 F13 S3 45.6(17) . .
F4 P1 F6 89.7(3) . .
F4 P1 F5 90.8(3) . .
F6 P1 F5 91.8(3) . .
F4 P1 F2 90.2(3) . .
F6 P1 F2 89.1(3) . .
F5 P1 F2 178.6(3) . .
F4 P1 F3 90.2(3) . .
F6 P1 F3 179.3(3) . .
F5 P1 F3 88.8(3) . .
F2 P1 F3 90.2(3) . .
F4 P1 F1 178.6(3) . .
F6 P1 F1 90.9(3) . .
F5 P1 F1 90.5(3) . .
F2 P1 F1 88.5(3) . .
F3 P1 F1 89.1(3) . .
O13 S1 O11 111.3(7) . .
O13 S1 O12 109.0(7) . .
O11 S1 O12 106.3(6) . .
O13 S1 C70 104.6(7) . .
O11 S1 C70 129.2(11) . .
O12 S1 C70 94.1(7) . .
O16 S2 O14 113.0(8) . .
O16 S2 O15 117.3(7) . .
O14 S2 O15 115.0(7) . .
O16 S2 C71 111.3(10) . .
O14 S2 C71 97.9(12) . .
O15 S2 C71 99.3(7) . .
O18 S3 O19 109.4(8) . .
O18 S3 O17 104.4(9) . .
O19 S3 O17 118.1(9) . .
O18 S3 C72 97.0(15) . .
O19 S3 C72 120.0(11) . .
O17 S3 C72 104.9(14) . .
O18 S3 F13 91.7(10) . .
O19 S3 F13 141.4(7) . .
O17 S3 F13 85.3(11) . .
C72 S3 F13 22.3(9) . .
N5 Pd01 N6 84.1(3) . .
N5 Pd01 N1 95.1(2) . .
N6 Pd01 N1 178.1(3) . .
N5 Pd01 N4 176.7(2) . .
N6 Pd01 N4 92.6(2) . .
N1 Pd01 N4 88.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.317(9) .
C1 C2 1.414(9) .
C2 C3 1.407(9) .
C2 C10 1.432(9) .
C3 C9 1.400(8) .
C3 C4 1.431(9) .
C4 C5 1.397(9) .
C4 C6 1.415(10) .
C5 N1 1.367(9) .
C6 C7 1.350(10) .
C7 C8 1.460(10) .
C8 C14 1.360(9) .
C8 C9 1.404(9) .
C9 C12 1.422(9) .
C10 C11 1.345(9) .
C11 C12 1.428(9) .
C12 C13 1.392(8) .
C13 N2 1.353(8) .
C14 N2 1.364(9) .
C15 N2 1.461(8) .
C15 N3 1.475(9) .
C16 N3 1.339(9) .
C16 C17 1.381(10) .
C17 C18 1.425(10) .
C17 C25 1.448(10) .
C18 C19 1.407(10) .
C18 C24 1.419(9) .
C19 C20 1.373(9) .
C19 C21 1.438(10) .
C20 N3 1.338(9) .
C21 C22 1.353(10) .
C22 C23 1.442(10) .
C23 C29 1.387(10) 2_666
C23 C24 1.404(10) .
C24 C27 1.388(10) .
C25 C26 1.343(10) .
C26 C27 1.451(10) .
C27 C28 1.396(10) 2_666
C28 N4 1.321(9) .
C28 C27 1.396(10) 2_666
C29 N4 1.355(9) .
C29 C23 1.387(10) 2_666
C30 N5 1.469(10) .
C30 C31 1.501(14) .
C31 N6 1.504(11) .
C32 C33 1.377(10) .
C32 C40 1.402(8) .
C33 C34 1.408(9) .
C34 C35 1.367(9) .
C35 O1 1.383(7) .
C35 C36 1.415(9) .
C36 C36A 1.421(8) .
C36 C40 1.440(8) .
C36A C37 1.379(10) .
C37 C38 1.407(9) .
C38 C39 1.368(9) .
C39 O10 1.371(7) .
C39 C40 1.401(9) .
C41 O1 1.415(8) .
C41 C42 1.493(10) .
C42 O2 1.459(9) .
C43 O2 1.376(10) .
C43 C44 1.451(12) .
C44 O3 1.398(10) .
C45 O3 1.423(11) .
C45 C46 1.463(16) .
C46 O4 1.454(12) .
C47 O4 1.380(11) .
C47 C48 1.508(14) .
C48 O5 1.393(11) .
C49 C50 1.355(13) .
C49 O5 1.383(11) .
C49 C59 1.417(12) .
C50 C51 1.453(14) .
C51 C52 1.351(12) .
C52 C53 1.437(12) .
C53 C59 1.413(12) .
C53 C55 1.418(12) .
C55 C56 1.321(12) .
C55 O6 1.394(11) .
C56 C57 1.423(13) .
C57 C58 1.362(13) .
C58 C59 1.435(12) .
C60 C61 1.412(14) .
C60 O6 1.432(11) .
C61 O7 1.453(12) .
C62 O7 1.424(11) .
C62 C63 1.475(14) .
C63 O8 1.438(11) .
C64 O8 1.406(11) .
C64 C65 1.528(14) .
C65 O9 1.399(10) .
C66 O9 1.415(10) .
C66 C67 1.470(10) .
C67 O10 1.452(9) .
C70 F8 1.00(3) .
C70 F7 1.52(2) .
C70 F9 1.48(2) .
C70 S1 1.747(19) .
C71 F12 1.30(2) .
C71 F10 1.30(2) .
C71 F11 1.58(3) .
C71 S2 1.731(14) .
C72 F13 0.91(2) .
C72 F14 1.67(4) .
C72 F15 1.50(3) .
C72 S3 1.713(17) .
C78 C79 1.402(17) .
C79 N7 1.123(12) .
C80 N8 1.24(2) .
C80 C81 1.43(3) .
N1 Pd01 2.037(5) .
N4 Pd01 2.040(6) .
N5 Pd01 2.020(6) .
N6 Pd01 2.024(6) .
O11 S1 1.430(9) .
O12 S1 1.707(11) .
O13 S1 1.414(9) .
O14 S2 1.429(11) .
O15 S2 1.464(8) .
O16 S2 1.407(10) .
O17 S3 1.410(12) .
O18 S3 1.328(10) .
O19 S3 1.386(9) .
F1 P1 1.612(6) .
F2 P1 1.599(5) .
F3 P1 1.615(5) .
F4 P1 1.575(6) .
F5 P1 1.587(6) .
F6 P1 1.584(5) .
F13 S3 2.223(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.7(9) . .
N1 C1 C2 C10 -178.8(6) . .
C1 C2 C3 C9 -178.8(6) . .
C10 C2 C3 C9 0.8(9) . .
C1 C2 C3 C4 -0.2(9) . .
C10 C2 C3 C4 179.3(5) . .
C9 C3 C4 C5 178.9(6) . .
C2 C3 C4 C5 0.3(9) . .
C9 C3 C4 C6 -0.2(9) . .
C2 C3 C4 C6 -178.8(6) . .
C6 C4 C5 N1 178.2(6) . .
C3 C4 C5 N1 -0.8(9) . .
C5 C4 C6 C7 179.8(6) . .
C3 C4 C6 C7 -1.2(10) . .
C4 C6 C7 C8 1.0(10) . .
C6 C7 C8 C14 -179.5(6) . .
C6 C7 C8 C9 0.6(9) . .
C2 C3 C9 C8 -179.7(6) . .
C4 C3 C9 C8 1.7(9) . .
C2 C3 C9 C12 -1.9(9) . .
C4 C3 C9 C12 179.6(5) . .
C14 C8 C9 C3 178.1(6) . .
C7 C8 C9 C3 -1.9(9) . .
C14 C8 C9 C12 0.4(9) . .
C7 C8 C9 C12 -179.7(6) . .
C1 C2 C10 C11 -179.9(6) . .
C3 C2 C10 C11 0.6(9) . .
C2 C10 C11 C12 -0.8(9) . .
C3 C9 C12 C13 -178.1(5) . .
C8 C9 C12 C13 -0.3(9) . .
C3 C9 C12 C11 1.6(9) . .
C8 C9 C12 C11 179.5(6) . .
C10 C11 C12 C13 179.4(6) . .
C10 C11 C12 C9 -0.3(9) . .
C9 C12 C13 N2 -0.1(9) . .
C11 C12 C13 N2 -179.9(6) . .
C9 C8 C14 N2 0.0(9) . .
C7 C8 C14 N2 -179.9(6) . .
N3 C16 C17 C18 3.1(9) . .
N3 C16 C17 C25 -176.3(6) . .
C16 C17 C18 C19 0.9(9) . .
C25 C17 C18 C19 -179.7(6) . .
C16 C17 C18 C24 -178.0(5) . .
C25 C17 C18 C24 1.4(9) . .
C24 C18 C19 C20 176.9(6) . .
C17 C18 C19 C20 -2.0(9) . .
C24 C18 C19 C21 -2.2(9) . .
C17 C18 C19 C21 178.9(6) . .
C18 C19 C20 N3 -0.8(9) . .
C21 C19 C20 N3 178.2(6) . .
C20 C19 C21 C22 -176.8(7) . .
C18 C19 C21 C22 2.3(10) . .
C19 C21 C22 C23 0.8(11) . .
C21 C22 C23 C29 175.7(7) . 2_666
C21 C22 C23 C24 -4.1(10) . .
C29 C23 C24 C27 1.7(9) 2_666 .
C22 C23 C24 C27 -178.6(6) . .
C29 C23 C24 C18 -175.7(5) 2_666 .
C22 C23 C24 C18 4.0(9) . .
C19 C18 C24 C27 -178.3(6) . .
C17 C18 C24 C27 0.6(9) . .
C19 C18 C24 C23 -0.9(9) . .
C17 C18 C24 C23 177.9(6) . .
C16 C17 C25 C26 176.4(6) . .
C18 C17 C25 C26 -3.0(9) . .
C17 C25 C26 C27 2.6(10) . .
C23 C24 C27 C28 -2.8(9) . 2_666
C18 C24 C27 C28 174.5(6) . 2_666
C23 C24 C27 C26 -178.4(6) . .
C18 C24 C27 C26 -1.1(9) . .
C25 C26 C27 C24 -0.5(9) . .
C25 C26 C27 C28 -175.9(6) . 2_666
N5 C30 C31 N6 -53.4(12) . .
C40 C32 C33 C34 -1.7(9) . .
C32 C33 C34 C35 1.9(10) . .
C33 C34 C35 O1 -178.9(6) . .
C33 C34 C35 C36 -0.4(9) . .
C34 C35 C36 C36A 179.6(6) . .
O1 C35 C36 C36A -1.9(8) . .
C34 C35 C36 C40 -1.1(9) . .
O1 C35 C36 C40 177.4(5) . .
C35 C36 C36A C37 178.4(6) . .
C40 C36 C36A C37 -0.9(9) . .
C36 C36A C37 C38 -1.2(9) . .
C36A C37 C38 C39 2.8(9) . .
C37 C38 C39 O10 -179.9(6) . .
C37 C38 C39 C40 -2.2(9) . .
C33 C32 C40 C39 179.1(6) . .
C33 C32 C40 C36 0.1(9) . .
C38 C39 C40 C32 -179.0(6) . .
O10 C39 C40 C32 -1.1(8) . .
C38 C39 C40 C36 0.0(9) . .
O10 C39 C40 C36 177.9(5) . .
C35 C36 C40 C32 1.3(8) . .
C36A C36 C40 C32 -179.4(5) . .
C35 C36 C40 C39 -177.8(5) . .
C36A C36 C40 C39 1.5(8) . .
O1 C41 C42 O2 -74.6(8) . .
O2 C43 C44 O3 58.0(11) . .
O3 C45 C46 O4 70.6(10) . .
O4 C47 C48 O5 -71.6(10) . .
O5 C49 C50 C51 -175.5(7) . .
C59 C49 C50 C51 0.1(12) . .
C49 C50 C51 C52 0.3(12) . .
C50 C51 C52 C53 0.4(12) . .
C51 C52 C53 C59 -1.4(11) . .
C51 C52 C53 C55 -178.8(7) . .
C59 C53 C55 C56 -1.1(11) . .
C52 C53 C55 C56 176.4(7) . .
C59 C53 C55 O6 177.2(6) . .
C52 C53 C55 O6 -5.3(10) . .
O6 C55 C56 C57 -175.4(7) . .
C53 C55 C56 C57 2.7(12) . .
C55 C56 C57 C58 -1.1(12) . .
C56 C57 C58 C59 -1.9(12) . .
C55 C53 C59 C49 179.2(6) . .
C52 C53 C59 C49 1.7(10) . .
C55 C53 C59 C58 -2.1(10) . .
C52 C53 C59 C58 -179.6(7) . .
C50 C49 C59 C53 -1.1(11) . .
O5 C49 C59 C53 175.0(6) . .
C50 C49 C59 C58 -179.7(7) . .
O5 C49 C59 C58 -3.7(10) . .
C57 C58 C59 C53 3.5(11) . .
C57 C58 C59 C49 -177.9(7) . .
O6 C60 C61 O7 -90.6(10) . .
O7 C62 C63 O8 69.6(10) . .
O8 C64 C65 O9 -71.1(12) . .
O9 C66 C67 O10 -72.5(8) . .
C2 C1 N1 C5 -1.3(9) . .
C2 C1 N1 Pd01 174.1(4) . .
C4 C5 N1 C1 1.4(9) . .
C4 C5 N1 Pd01 -174.3(5) . .
C12 C13 N2 C14 0.5(9) . .
C12 C13 N2 C15 -179.2(5) . .
C8 C14 N2 C13 -0.4(9) . .
C8 C14 N2 C15 179.2(6) . .
N3 C15 N2 C13 84.6(7) . .
N3 C15 N2 C14 -95.0(7) . .
C17 C16 N3 C20 -6.3(9) . .
C17 C16 N3 C15 177.5(5) . .
C19 C20 N3 C16 5.1(9) . .
C19 C20 N3 C15 -178.7(5) . .
N2 C15 N3 C16 -97.3(7) . .
N2 C15 N3 C20 86.3(7) . .
C27 C28 N4 C29 -0.8(9) 2_666 .
C27 C28 N4 Pd01 175.3(4) 2_666 .
C23 C29 N4 C28 1.9(9) 2_666 .
C23 C29 N4 Pd01 -174.3(5) 2_666 .
C31 C30 N5 Pd01 43.3(10) . .
C30 C31 N6 Pd01 37.8(10) . .
C34 C35 O1 C41 -5.5(8) . .
C36 C35 O1 C41 176.0(5) . .
C42 C41 O1 C35 -177.3(6) . .
C44 C43 O2 C42 -176.2(8) . .
C41 C42 O2 C43 -160.6(7) . .
C43 C44 O3 C45 156.5(9) . .
C46 C45 O3 C44 88.0(10) . .
C48 C47 O4 C46 170.5(8) . .
C45 C46 O4 C47 165.5(8) . .
C50 C49 O5 C48 -26.2(12) . .
C59 C49 O5 C48 158.0(7) . .
C47 C48 O5 C49 -175.6(7) . .
C56 C55 O6 C60 -16.0(11) . .
C53 C55 O6 C60 165.7(7) . .
C61 C60 O6 C55 175.6(8) . .
C63 C62 O7 C61 177.1(7) . .
C60 C61 O7 C62 -179.6(8) . .
C65 C64 O8 C63 -104.0(9) . .
C62 C63 O8 C64 91.9(10) . .
C64 C65 O9 C66 -86.3(10) . .
C67 C66 O9 C65 -171.6(8) . .
C38 C39 O10 C67 8.5(9) . .
C40 C39 O10 C67 -169.3(6) . .
C66 C67 O10 C39 166.2(6) . .
F14 C72 F13 S3 97(4) . .
F15 C72 F13 S3 -155(7) . .
F8 C70 S1 O13 70(2) . .
F7 C70 S1 O13 -170.1(12) . .
F9 C70 S1 O13 -78.1(11) . .
F8 C70 S1 O11 -156(2) . .
F7 C70 S1 O11 -36.0(15) . .
F9 C70 S1 O11 56.0(11) . .
F8 C70 S1 O12 -41(2) . .
F7 C70 S1 O12 79.0(13) . .
F9 C70 S1 O12 171.0(8) . .
F12 C71 S2 O16 -70(3) . .
F10 C71 S2 O16 170.6(17) . .
F11 C71 S2 O16 57.5(12) . .
F12 C71 S2 O14 49(2) . .
F10 C71 S2 O14 -71(2) . .
F11 C71 S2 O14 176.1(11) . .
F12 C71 S2 O15 166(2) . .
F10 C71 S2 O15 46(2) . .
F11 C71 S2 O15 -66.8(11) . .
F13 C72 S3 O18 -77(4) . .
F14 C72 S3 O18 167.0(11) . .
F15 C72 S3 O18 82(2) . .
F13 C72 S3 O19 165(3) . .
F14 C72 S3 O19 49.7(19) . .
F15 C72 S3 O19 -35(3) . .
F13 C72 S3 O17 30(4) . .
F14 C72 S3 O17 -86.0(12) . .
F15 C72 S3 O17 -171(2) . .
F14 C72 S3 F13 -116(5) . .
F15 C72 S3 F13 159(6) . .
C72 F13 S3 O18 104(4) . .
C72 F13 S3 O19 -20(5) . .
C72 F13 S3 O17 -151(4) . .
C30 N5 Pd01 N6 -17.5(7) . .
C30 N5 Pd01 N1 160.7(7) . .
C30 N5 Pd01 N4 -25(5) . .
C31 N6 Pd01 N5 -11.5(7) . .
C31 N6 Pd01 N1 -77(7) . .
C31 N6 Pd01 N4 168.0(7) . .
C1 N1 Pd01 N5 95.6(5) . .
C5 N1 Pd01 N5 -88.8(5) . .
C1 N1 Pd01 N6 161(7) . .
C5 N1 Pd01 N6 -23(8) . .
C1 N1 Pd01 N4 -84.1(5) . .
C5 N1 Pd01 N4 91.5(5) . .
C28 N4 Pd01 N5 91(5) . .
C29 N4 Pd01 N5 -93(5) . .
C28 N4 Pd01 N6 84.0(5) . .
C29 N4 Pd01 N6 -99.7(5) . .
C28 N4 Pd01 N1 -94.2(5) . .
C29 N4 Pd01 N1 82.0(5) . .
