#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:34:10 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104286.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_7104286
loop_
_publ_author_name
'Suzuki, Kosuke'
'Tominaga, Masahide'
'Kawano, Masaki'
'Fujita, Makoto'
_publ_section_title
;
 Self-assembly of an M6L12 coordination cube.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1638
_journal_page_last               1640
_journal_paper_doi               10.1039/b822311d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C334 H260 F6 N24 O90 Pd6 S14'
_chemical_formula_weight         7250.90
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.496(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.7133(7)
_cell_length_b                   26.7005(6)
_cell_length_c                   48.5078(13)
_cell_measurement_reflns_used    289381
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     32368.9(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            289381
_diffrn_reflns_theta_full        20.35
_diffrn_reflns_theta_max         20.35
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7412
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1984
_refine_ls_number_reflns         34532
_refine_ls_number_restraints     449
_refine_ls_restrained_S_all      1.679
_refine_ls_R_factor_all          0.3111
_refine_ls_R_factor_gt           0.2062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_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          0.4792
_refine_ls_wR_factor_ref         0.5346
_reflns_number_gt                14348
_reflns_number_total             34532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822311d.txt
_cod_data_source_block           p21c_2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104286
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
Pd1 Pd 0.34943(5) 0.86396(5) 0.57943(3) 0.1311(6) Uani 1 1 d . A 1
Pd2 Pd 0.36091(5) 0.20123(5) 0.49915(3) 0.1373(6) Uani 1 1 d . A 1
Pd3 Pd 0.23709(6) 0.50356(6) 0.80939(3) 0.1529(7) Uani 1 1 d . A 1
N11A N 0.4058(9) 0.2584(7) 0.5012(3) 0.137(5) Uani 1 1 d . A 1
C12A C 0.4527(11) 0.2512(7) 0.5040(4) 0.126(5) Uani 1 1 d . A 1
H12A H 0.4636 0.2179 0.5030 0.151 Uiso 1 1 calc R A 1
C13A C 0.4872(8) 0.2902(11) 0.5083(4) 0.139(6) Uani 1 1 d . A 1
H13A H 0.5210 0.2845 0.5097 0.167 Uiso 1 1 calc R A 1
C14A C 0.4698(13) 0.3396(9) 0.5104(4) 0.141(8) Uani 1 1 d . A 1
C15A C 0.4202(12) 0.3448(13) 0.5072(4) 0.153(9) Uani 1 1 d . A 1
H15A H 0.4070 0.3773 0.5074 0.183 Uiso 1 1 calc R A 1
C16A C 0.3901(9) 0.3052(11) 0.5038(5) 0.143(7) Uani 1 1 d . A 1
H16A H 0.3568 0.3096 0.5033 0.172 Uiso 1 1 calc R A 1
C17A C 0.5076(12) 0.3779(10) 0.5173(5) 0.159(8) Uani 1 1 d . A 1
C18A C 0.5449(13) 0.4155(13) 0.5251(5) 0.182(11) Uani 1 1 d . A 1
C19A C 0.5819(10) 0.4559(9) 0.5337(6) 0.180(10) Uani 1 1 d D A 1
C20A C 0.6319(13) 0.4423(8) 0.5391(8) 0.254(15) Uani 1 1 d D A 1
H20A H 0.6402 0.4087 0.5369 0.305 Uiso 1 1 calc R A 1
C21A C 0.6702(9) 0.4808(12) 0.5481(7) 0.223(11) Uani 1 1 d D A 1
H21A H 0.7043 0.4743 0.5502 0.268 Uiso 1 1 calc R A 1
C22A C 0.6577(8) 0.5271(9) 0.5537(6) 0.182(9) Uani 1 1 d D A 1
C23A C 0.6052(9) 0.5362(8) 0.5501(4) 0.134(6) Uani 1 1 d D A 1
C24A C 0.5689(7) 0.5014(9) 0.5408(4) 0.127(5) Uani 1 1 d D A 1
H24A H 0.5350 0.5073 0.5392 0.153 Uiso 1 1 calc R A 1
O25A O 0.6902(5) 0.5681(6) 0.5636(3) 0.170(5) Uani 1 1 d . A 1
C26A C 0.5920(8) 0.6692(8) 0.5742(4) 0.119(5) Uani 1 1 d D A 1
C27A C 0.6457(9) 0.6838(6) 0.5806(4) 0.136(5) Uani 1 1 d D A 1
H27A H 0.6571 0.7172 0.5870 0.164 Uiso 1 1 calc R A 1
C28A C 0.6812(7) 0.6508(9) 0.5778(5) 0.146(6) Uani 1 1 d D A 1
H28A H 0.7159 0.6610 0.5822 0.175 Uiso 1 1 calc R A 1
C29A C 0.6632(9) 0.6038(9) 0.5685(5) 0.158(7) Uani 1 1 d D A 1
C30A C 0.6101(8) 0.5874(8) 0.5602(4) 0.134(6) Uani 1 1 d D A 1
C31A C 0.5751(7) 0.6199(8) 0.5640(3) 0.121(5) Uani 1 1 d D A 1
H31A H 0.5408 0.6088 0.5599 0.145 Uiso 1 1 calc R A 1
C32A C 0.5584(8) 0.7034(7) 0.5771(4) 0.115(5) Uani 1 1 d . A 1
C33A C 0.5273(9) 0.7297(8) 0.5777(4) 0.122(6) Uani 1 1 d . A 1
C34A C 0.4874(8) 0.7623(9) 0.5804(3) 0.112(5) Uani 1 1 d . A 1
C35A C 0.4930(7) 0.8136(8) 0.5826(3) 0.108(4) Uani 1 1 d . A 1
H35A H 0.5235 0.8290 0.5834 0.130 Uiso 1 1 calc R A 1
C36A C 0.4533(8) 0.8428(6) 0.5835(3) 0.109(4) Uani 1 1 d . A 1
H36A H 0.4571 0.8782 0.5854 0.131 Uiso 1 1 calc R A 1
N37A N 0.4098(6) 0.8210(7) 0.5819(3) 0.126(4) Uani 1 1 d . A 1
C38A C 0.4066(7) 0.7708(10) 0.5800(3) 0.123(5) Uani 1 1 d . A 1
H38A H 0.3768 0.7553 0.5801 0.148 Uiso 1 1 calc R A 1
C39A C 0.4432(10) 0.7402(7) 0.5780(4) 0.129(5) Uani 1 1 d . A 1
H39A H 0.4378 0.7051 0.5751 0.154 Uiso 1 1 calc R A 1
N11B N 0.3930(6) 0.2041(6) 0.5459(4) 0.145(5) Uani 1 1 d U A 1
C12B C 0.4332(8) 0.1738(8) 0.5637(4) 0.155(6) Uani 1 1 d U A 1
H12B H 0.4471 0.1529 0.5537 0.185 Uiso 1 1 calc R A 1
C13B C 0.4565(8) 0.1712(8) 0.5973(4) 0.169(7) Uani 1 1 d U A 1
H13B H 0.4845 0.1483 0.6093 0.203 Uiso 1 1 calc R A 1
C14B C 0.4368(9) 0.2035(8) 0.6121(5) 0.155(6) Uani 1 1 d U A 1
C15B C 0.3957(10) 0.2367(9) 0.5936(6) 0.187(8) Uani 1 1 d U A 1
H15B H 0.3814 0.2595 0.6026 0.225 Uiso 1 1 calc R A 1
C16B C 0.3772(8) 0.2345(8) 0.5620(6) 0.165(6) Uani 1 1 d U A 1
H16B H 0.3495 0.2574 0.5495 0.198 Uiso 1 1 calc R A 1
C17B C 0.4592(11) 0.2038(8) 0.6434(6) 0.186(8) Uani 1 1 d U A 1
C18B C 0.4831(11) 0.2039(8) 0.6721(6) 0.192(9) Uani 1 1 d U A 1
C19B C 0.5106(13) 0.2027(10) 0.7066(6) 0.215(10) Uani 1 1 d U A 1
C20B C 0.5586(15) 0.1746(11) 0.7236(6) 0.277(16) Uani 1 1 d U A 1
H20B H 0.5766 0.1611 0.7133 0.333 Uiso 1 1 calc R A 1
C21B C 0.5786(14) 0.1674(13) 0.7562(7) 0.298(18) Uani 1 1 d U A 1
H21B H 0.6036 0.1413 0.7669 0.357 Uiso 1 1 calc R A 1
C22B C 0.5623(11) 0.1973(11) 0.7725(7) 0.211(9) Uani 1 1 d U A 1
C23B C 0.5148(11) 0.2279(9) 0.7558(5) 0.193(8) Uani 1 1 d U A 1
C24B C 0.4898(10) 0.2339(8) 0.7233(5) 0.187(7) Uani 1 1 d U A 1
H24B H 0.4611 0.2567 0.7124 0.224 Uiso 1 1 calc R A 1
O25B O 0.5800(7) 0.1952(6) 0.8043(3) 0.217(6) Uani 1 1 d U A 1
C26B C 0.4774(8) 0.2948(7) 0.8100(4) 0.150(6) Uani 1 1 d DU A 1
C27B C 0.5135(8) 0.2727(8) 0.8378(4) 0.170(7) Uani 1 1 d DU A 1
H27B H 0.5145 0.2812 0.8571 0.204 Uiso 1 1 calc R A 1
C28B C 0.5489(11) 0.2371(9) 0.8373(5) 0.221(11) Uani 1 1 d DU A 1
H28B H 0.5736 0.2195 0.8559 0.265 Uiso 1 1 calc R A 1
C29B C 0.5461(9) 0.2289(8) 0.8081(5) 0.185(8) Uani 1 1 d DU A 1
C30B C 0.5071(8) 0.2516(8) 0.7802(4) 0.156(6) Uani 1 1 d DU A 1
C31B C 0.4714(8) 0.2832(7) 0.7802(4) 0.150(6) Uani 1 1 d DU A 1
H31B H 0.4435 0.2971 0.7612 0.180 Uiso 1 1 calc R A 1
C32B C 0.4401(9) 0.3314(9) 0.8105(4) 0.145(6) Uani 1 1 d U A 1
C33B C 0.4100(8) 0.3564(9) 0.8117(4) 0.145(6) Uani 1 1 d U A 1
C34B C 0.3704(7) 0.3931(7) 0.8108(4) 0.134(5) Uani 1 1 d U A 1
C35B C 0.3671(7) 0.4044(7) 0.8390(4) 0.135(5) Uani 1 1 d U A 1
H35B H 0.3923 0.3905 0.8588 0.162 Uiso 1 1 calc R A 1
C36B C 0.3282(7) 0.4348(7) 0.8368(4) 0.129(5) Uani 1 1 d U A 1
H36B H 0.3268 0.4405 0.8557 0.155 Uiso 1 1 calc R A 1
N37B N 0.2915(5) 0.4576(5) 0.8107(3) 0.131(4) Uani 1 1 d U A 1
C38B C 0.2945(8) 0.4481(7) 0.7840(4) 0.150(6) Uani 1 1 d U A 1
H38B H 0.2686 0.4641 0.7651 0.180 Uiso 1 1 calc R A 1
C39B C 0.3318(8) 0.4171(8) 0.7811(4) 0.163(6) Uani 1 1 d U A 1
H39B H 0.3319 0.4123 0.7618 0.195 Uiso 1 1 calc R A 1
N11C N 0.2910(8) 0.5584(8) 0.8276(7) 0.170(9) Uani 1 1 d . A 1
C12C C 0.3202(10) 0.5707(10) 0.8567(7) 0.162(9) Uani 1 1 d . A 1
H12C H 0.3170 0.5506 0.8719 0.194 Uiso 1 1 calc R A 1
C13C C 0.3561(9) 0.6107(11) 0.8686(6) 0.156(7) Uani 1 1 d . A 1
H13C H 0.3764 0.6168 0.8907 0.187 Uiso 1 1 calc R A 1
C14C C 0.3613(9) 0.6414(13) 0.8469(9) 0.173(10) Uani 1 1 d . A 1
C15C C 0.3328(14) 0.6256(12) 0.8159(9) 0.184(9) Uani 1 1 d . A 1
H15C H 0.3365 0.6426 0.7998 0.221 Uiso 1 1 calc R A 1
C16C C 0.2977(9) 0.5835(13) 0.8079(8) 0.177(11) Uani 1 1 d . A 1
H16C H 0.2781 0.5738 0.7863 0.212 Uiso 1 1 calc R A 1
C17C C 0.3963(11) 0.6876(11) 0.8595(6) 0.163(8) Uani 1 1 d U A 1
C18C C 0.4187(9) 0.7235(12) 0.8651(5) 0.172(8) Uani 1 1 d U A 1
C19C C 0.4458(8) 0.7651(8) 0.8703(5) 0.153(6) Uani 1 1 d U A 1
C20C C 0.4774(9) 0.7898(7) 0.9012(5) 0.165(7) Uani 1 1 d U A 1
H20C H 0.4774 0.7745 0.9189 0.198 Uiso 1 1 calc R A 1
C21C C 0.5061(11) 0.8317(10) 0.9069(5) 0.212(10) Uani 1 1 d U A 1
H21C H 0.5258 0.8455 0.9276 0.254 Uiso 1 1 calc R A 1
C22C C 0.5055(11) 0.8542(9) 0.8806(5) 0.197(9) Uani 1 1 d U A 1
C23C C 0.4769(8) 0.8316(9) 0.8475(5) 0.166(7) Uani 1 1 d U A 1
C24C C 0.4489(8) 0.7885(7) 0.8444(5) 0.153(6) Uani 1 1 d U A 1
H24C H 0.4305 0.7732 0.8242 0.184 Uiso 1 1 calc R A 1
O25C O 0.5338(8) 0.8944(7) 0.8804(3) 0.248(9) Uani 1 1 d U A 1
C26C C 0.4943(11) 0.8981(10) 0.7852(5) 0.205(10) Uani 1 1 d U A 1
C27C C 0.5287(12) 0.9342(11) 0.8060(5) 0.273(16) Uani 1 1 d U A 1
H27C H 0.5462 0.9563 0.7987 0.328 Uiso 1 1 calc R A 1
C28C C 0.5387(13) 0.9397(11) 0.8370(5) 0.275(16) Uani 1 1 d U A 1
H28C H 0.5573 0.9678 0.8497 0.330 Uiso 1 1 calc R A 1
C29C C 0.5200(11) 0.9020(10) 0.8478(5) 0.220(11) Uani 1 1 d U A 1
C30C C 0.4864(9) 0.8642(7) 0.8283(5) 0.163(7) Uani 1 1 d U A 1
C31C C 0.4740(9) 0.8615(8) 0.7985(4) 0.169(7) Uani 1 1 d U A 1
H31C H 0.4514 0.8353 0.7856 0.203 Uiso 1 1 calc R A 1
C32C C 0.4779(9) 0.8993(8) 0.7542(5) 0.178(8) Uani 1 1 d U A 1
C33C C 0.4618(10) 0.8936(8) 0.7284(6) 0.177(8) Uani 1 1 d U A 1
C34C C 0.4356(13) 0.8892(10) 0.6934(7) 0.182(9) Uani 1 1 d . A 1
C35C C 0.4509(8) 0.9159(8) 0.6730(8) 0.165(7) Uani 1 1 d . A 1
H35C H 0.4795 0.9393 0.6825 0.198 Uiso 1 1 calc R A 1
C36C C 0.4266(10) 0.9095(8) 0.6409(7) 0.145(6) Uani 1 1 d . A 1
H36C H 0.4369 0.9297 0.6287 0.174 Uiso 1 1 calc R A 1
N37C N 0.3883(8) 0.8748(8) 0.6267(4) 0.147(5) Uani 1 1 d . A 1
C38C C 0.3726(9) 0.8463(8) 0.6455(8) 0.172(7) Uani 1 1 d . A 1
H38C H 0.3458 0.8213 0.6358 0.207 Uiso 1 1 calc R A 1
C39C C 0.3959(14) 0.8546(12) 0.6779(7) 0.204(11) Uani 1 1 d . A 1
H39C H 0.3838 0.8356 0.6898 0.245 Uiso 1 1 calc R A 1
N11D N 0.3283(6) 0.1979(6) 0.4508(4) 0.138(4) Uani 1 1 d U A 1
C12D C 0.3535(7) 0.1754(6) 0.4391(4) 0.126(5) Uani 1 1 d U A 1
H12D H 0.3871 0.1610 0.4535 0.152 Uiso 1 1 calc R A 1
C13D C 0.3360(6) 0.1703(6) 0.4071(4) 0.133(5) Uani 1 1 d U A 1
H13D H 0.3561 0.1538 0.3990 0.160 Uiso 1 1 calc R A 1
C14D C 0.2824(8) 0.1934(6) 0.3864(5) 0.137(5) Uani 1 1 d U A 1
C15D C 0.2582(7) 0.2173(7) 0.3995(5) 0.138(5) Uani 1 1 d U A 1
H15D H 0.2248 0.2334 0.3868 0.166 Uiso 1 1 calc R A 1
C16D C 0.2835(7) 0.2185(7) 0.4335(5) 0.142(5) Uani 1 1 d U A 1
H16D H 0.2662 0.2354 0.4432 0.171 Uiso 1 1 calc R A 1
C17D C 0.2624(7) 0.1917(6) 0.3532(5) 0.142(6) Uani 1 1 d U A 1
C18D C 0.2414(8) 0.1940(7) 0.3250(5) 0.158(7) Uani 1 1 d U A 1
C19D C 0.2190(9) 0.2019(7) 0.2915(5) 0.173(8) Uani 1 1 d U A 1
C20D C 0.2371(9) 0.1793(8) 0.2737(5) 0.194(9) Uani 1 1 d U A 1
H20D H 0.2699 0.1615 0.2847 0.233 Uiso 1 1 calc R A 1
C21D C 0.2120(11) 0.1798(12) 0.2408(6) 0.266(15) Uani 1 1 d U A 1
H21D H 0.2228 0.1592 0.2290 0.319 Uiso 1 1 calc R A 1
C22D C 0.1686(11) 0.2144(12) 0.2265(6) 0.244(14) Uani 1 1 d U A 1
C23D C 0.1447(8) 0.2317(9) 0.2423(5) 0.179(7) Uani 1 1 d U A 1
C24D C 0.1684(7) 0.2277(7) 0.2764(4) 0.165(6) Uani 1 1 d U A 1
H24D H 0.1521 0.2409 0.2878 0.198 Uiso 1 1 calc R A 1
O25D O 0.1345(7) 0.2169(8) 0.1954(4) 0.271(10) Uani 1 1 d U A 1
C26D C 0.0182(9) 0.3103(9) 0.1936(5) 0.206(10) Uani 1 1 d DU . 1
C27D C 0.0202(10) 0.3041(12) 0.1641(5) 0.271(16) Uani 1 1 d DU A 1
H27D H -0.0041 0.3224 0.1458 0.325 Uiso 1 1 calc R A 1
C28D C 0.0572(10) 0.2716(12) 0.1623(5) 0.266(15) Uani 1 1 d DU A 1
H28D H 0.0563 0.2645 0.1428 0.320 Uiso 1 1 calc R A 1
C29D C 0.0944(10) 0.2512(12) 0.1902(5) 0.249(14) Uani 1 1 d DU A 1
C30D C 0.0984(8) 0.2611(9) 0.2202(4) 0.192(8) Uani 1 1 d DU A 1
C31D C 0.0587(7) 0.2884(7) 0.2224(4) 0.180(7) Uani 1 1 d DU A 1
H31D H 0.0587 0.2921 0.2418 0.216 Uiso 1 1 calc R A 1
N11E N 0.3147(8) 0.1429(9) 0.4975(3) 0.140(5) Uani 1 1 d . A 1
C12E C 0.3305(9) 0.0993(11) 0.5004(5) 0.153(7) Uani 1 1 d . A 1
H12E H 0.3657 0.0934 0.5040 0.184 Uiso 1 1 calc R A 1
C13E C 0.2995(10) 0.0585(10) 0.4987(5) 0.175(8) Uani 1 1 d . A 1
H13E H 0.3127 0.0253 0.5007 0.210 Uiso 1 1 calc R A 1
C14E C 0.2474(10) 0.0682(11) 0.4938(4) 0.148(7) Uani 1 1 d . A 1
C15E C 0.2319(10) 0.1150(14) 0.4898(6) 0.217(12) Uani 1 1 d . A 1
H15E H 0.1970 0.1235 0.4858 0.260 Uiso 1 1 calc R A 1
C16E C 0.2665(14) 0.1516(8) 0.4914(6) 0.185(9) Uani 1 1 d . A 1
H16E H 0.2543 0.1853 0.4879 0.221 Uiso 1 1 calc R A 1
C17E C 0.2120(9) 0.0278(11) 0.4909(5) 0.175(8) Uani 1 1 d . A 1
C18E C 0.1818(9) -0.0047(9) 0.4877(6) 0.177(9) Uani 1 1 d . A 1
C19E C 0.1458(9) -0.0457(9) 0.4869(5) 0.187(7) Uani 1 1 d DU A 1
C20E C 0.1670(9) -0.0934(10) 0.4927(6) 0.218(9) Uani 1 1 d DU A 1
H20E H 0.2026 -0.0989 0.4970 0.262 Uiso 1 1 calc R A 1
C21E C 0.1350(9) -0.1343(9) 0.4923(6) 0.213(9) Uani 1 1 d DU A 1
H21E H 0.1466 -0.1680 0.4940 0.255 Uiso 1 1 calc R A 1
C22E C 0.0864(10) -0.1219(9) 0.4891(7) 0.218(9) Uani 1 1 d DU A 1
C23E C 0.0660(9) -0.0707(10) 0.4811(7) 0.235(9) Uani 1 1 d DU A 1
C24E C 0.0958(8) -0.0335(8) 0.4821(6) 0.193(8) Uani 1 1 d DU A 1
H24E H 0.0838 0.0002 0.4796 0.232 Uiso 1 1 calc R A 1
O25E O 0.0509(7) -0.1563(6) 0.4869(5) 0.254(7) Uani 1 1 d U A 1
C26E C -0.0830(10) -0.0611(10) 0.4574(9) 0.299(13) Uani 1 1 d DU . 1
C27E C -0.0875(10) -0.1142(11) 0.4639(9) 0.304(13) Uani 1 1 d DU A 1
H27E H -0.1202 -0.1255 0.4621 0.365 Uiso 1 1 calc R A 1
C28E C -0.0460(11) -0.1487(9) 0.4725(9) 0.291(12) Uani 1 1 d DU A 1
H28E H -0.0497 -0.1833 0.4756 0.349 Uiso 1 1 calc R A 1
C29E C -0.0001(11) -0.1283(10) 0.4761(9) 0.287(11) Uani 1 1 d DU A 1
C30E C 0.0098(9) -0.0760(10) 0.4753(8) 0.251(9) Uani 1 1 d DU A 1
C31E C -0.0335(10) -0.0428(8) 0.4609(8) 0.259(10) Uani 1 1 d DU A 1
H31E H -0.0303 -0.0104 0.4541 0.311 Uiso 1 1 calc R A 1
N11F N 0.3128(7) 0.8546(6) 0.5361(5) 0.154(7) Uani 1 1 d . A 1
C12F C 0.3231(7) 0.8757(8) 0.5154(5) 0.143(7) Uani 1 1 d . A 1
H12F H 0.3495 0.9012 0.5243 0.171 Uiso 1 1 calc R A 1
C13F C 0.3043(8) 0.8692(8) 0.4841(7) 0.176(10) Uani 1 1 d . A 1
H13F H 0.3174 0.8885 0.4729 0.211 Uiso 1 1 calc R A 1
C14F C 0.2647(9) 0.8327(10) 0.4688(5) 0.145(7) Uani 1 1 d . A 1
C15F C 0.2498(7) 0.8079(6) 0.4873(6) 0.127(5) Uani 1 1 d . A 1
H15F H 0.2228 0.7830 0.4779 0.152 Uiso 1 1 calc R A 1
C16F C 0.2723(8) 0.8169(8) 0.5196(6) 0.139(6) Uani 1 1 d . A 1
H16F H 0.2604 0.7974 0.5314 0.167 Uiso 1 1 calc R A 1
C17F C 0.2382(8) 0.8217(7) 0.4346(7) 0.138(6) Uani 1 1 d . A 1
C18F C 0.2212(8) 0.8134(7) 0.4068(6) 0.145(7) Uani 1 1 d . A 1
C19F C 0.2072(8) 0.8058(7) 0.3756(5) 0.141(6) Uani 1 1 d U A 1
C20F C 0.2391(7) 0.8271(9) 0.3642(5) 0.168(7) Uani 1 1 d U A 1
H20F H 0.2699 0.8451 0.3789 0.201 Uiso 1 1 calc R A 1
C21F C 0.2293(8) 0.8241(7) 0.3334(5) 0.154(6) Uani 1 1 d U A 1
H21F H 0.2523 0.8375 0.3263 0.185 Uiso 1 1 calc R A 1
C22F C 0.1825(8) 0.7995(9) 0.3143(5) 0.174(7) Uani 1 1 d U A 1
C23F C 0.1482(7) 0.7766(7) 0.3239(4) 0.143(5) Uani 1 1 d U A 1
C24F C 0.1605(7) 0.7785(7) 0.3535(4) 0.152(6) Uani 1 1 d U A 1
H24F H 0.1388 0.7620 0.3604 0.182 Uiso 1 1 calc R A 1
O25F O 0.1664(6) 0.7909(6) 0.2821(3) 0.207(6) Uani 1 1 d U A 1
C26F C 0.0287(9) 0.7116(10) 0.2565(5) 0.203(9) Uani 1 1 d DU . 1
C27F C 0.0394(11) 0.7233(13) 0.2328(5) 0.265(15) Uani 1 1 d DU A 1
H27F H 0.0147 0.7149 0.2114 0.318 Uiso 1 1 calc R A 1
C28F C 0.0874(11) 0.7478(11) 0.2404(5) 0.247(13) Uani 1 1 d DU A 1
H28F H 0.0977 0.7547 0.2250 0.297 Uiso 1 1 calc R A 1
C29F C 0.1189(10) 0.7613(11) 0.2718(5) 0.228(11) Uani 1 1 d DU A 1
C30F C 0.1041(8) 0.7530(8) 0.2948(4) 0.173(7) Uani 1 1 d DU A 1
C31F C 0.0607(7) 0.7262(7) 0.2885(4) 0.164(6) Uani 1 1 d DU A 1
H31F H 0.0519 0.7176 0.3044 0.197 Uiso 1 1 calc R A 1
N11G N 0.1810(6) 0.4471(6) 0.7933(6) 0.159(5) Uani 1 1 d . A 1
C12G C 0.1717(10) 0.4186(12) 0.8137(5) 0.161(8) Uani 1 1 d . A 1
H12G H 0.1927 0.4236 0.8359 0.193 Uiso 1 1 calc R A 1
C13G C 0.1326(9) 0.3833(9) 0.8022(7) 0.161(8) Uani 1 1 d . A 1
H13G H 0.1266 0.3631 0.8162 0.193 Uiso 1 1 calc R A 1
C14G C 0.1020(9) 0.3773(12) 0.7703(8) 0.179(10) Uani 1 1 d . A 1
C15G C 0.1109(12) 0.4063(11) 0.7490(7) 0.177(9) Uani 1 1 d . A 1
H15G H 0.0896 0.4027 0.7267 0.213 Uiso 1 1 calc R A 1
C16G C 0.1498(12) 0.4380(12) 0.7617(6) 0.178(9) Uani 1 1 d . A 1
H16G H 0.1573 0.4568 0.7477 0.214 Uiso 1 1 calc R A 1
C17G C 0.0627(12) 0.3404(12) 0.7626(6) 0.207(12) Uani 1 1 d . A 1
C18G C 0.0254(13) 0.3188(11) 0.7521(6) 0.213(11) Uani 1 1 d . . 1
N11H N 0.1797(6) 0.5476(6) 0.8092(6) 0.163(6) Uani 1 1 d . A 1
C12H C 0.1712(11) 0.5559(10) 0.8334(6) 0.182(10) Uani 1 1 d . A 1
H12H H 0.1961 0.5412 0.8531 0.218 Uiso 1 1 calc R A 1
C13H C 0.1304(10) 0.5834(8) 0.8332(6) 0.163(9) Uani 1 1 d . A 1
H13H H 0.1260 0.5855 0.8514 0.196 Uiso 1 1 calc R A 1
C14H C 0.0972(10) 0.6070(8) 0.8062(10) 0.200(14) Uani 1 1 d . A 1
C15H C 0.1044(13) 0.5995(12) 0.7776(8) 0.207(12) Uani 1 1 d . A 1
H15H H 0.0803 0.6146 0.7579 0.249 Uiso 1 1 calc R A 1
C16H C 0.1447(13) 0.5715(10) 0.7803(7) 0.182(8) Uani 1 1 d . A 1
H16H H 0.1500 0.5676 0.7626 0.219 Uiso 1 1 calc R A 1
C17H C 0.0570(11) 0.6341(10) 0.8091(6) 0.194(11) Uani 1 1 d . A 1
C18H C 0.0237(10) 0.6578(9) 0.8063(5) 0.183(9) Uani 1 1 d . . 1
N11I N 0.2897(6) 0.9089(6) 0.5755(3) 0.146(5) Uani 1 1 d U A 1
C12I C 0.2933(7) 0.9583(7) 0.5718(4) 0.143(5) Uani 1 1 d U A 1
H12I H 0.3233 0.9713 0.5709 0.172 Uiso 1 1 calc R A 1
C13I C 0.2539(7) 0.9902(8) 0.5693(5) 0.166(7) Uani 1 1 d U A 1
H13I H 0.2587 1.0253 0.5691 0.199 Uiso 1 1 calc R A 1
C14I C 0.2091(9) 0.9721(10) 0.5672(6) 0.187(8) Uani 1 1 d U A 1
C15I C 0.2032(9) 0.9188(9) 0.5719(6) 0.204(9) Uani 1 1 d U A 1
H15I H 0.1725 0.9050 0.5717 0.244 Uiso 1 1 calc R A 1
C16I C 0.2489(8) 0.8892(8) 0.5768(5) 0.174(7) Uani 1 1 d U A 1
H16I H 0.2494 0.8545 0.5811 0.208 Uiso 1 1 calc R A 1
C17I C 0.1625(10) 1.0053(11) 0.5579(10) 0.289(18) Uani 1 1 d U A 1
C18I C 0.1251(14) 1.0369(12) 0.5478(10) 0.298(18) Uani 1 1 d U . 1
S101 S 0.2348(4) 0.3100(4) 0.4902(3) 0.295(5) Uani 1 1 d U B 1
O102 O 0.2748(5) 0.2741(6) 0.4914(4) 0.201(5) Uani 1 1 d U B 1
C103 C 0.2373(12) 0.3689(12) 0.4714(10) 0.333(19) Uani 1 1 d U B 1
H10A H 0.2731 0.3836 0.4835 0.500 Uiso 1 1 calc R B 1
H10B H 0.2107 0.3923 0.4711 0.500 Uiso 1 1 calc R B 1
H10C H 0.2295 0.3622 0.4497 0.500 Uiso 1 1 calc R B 1
C104 C 0.1753(14) 0.283(2) 0.4723(17) 0.65(6) Uani 1 1 d U B 1
H10D H 0.1766 0.2517 0.4832 0.970 Uiso 1 1 calc R B 1
H10E H 0.1652 0.2756 0.4502 0.970 Uiso 1 1 calc R B 1
H10F H 0.1487 0.3055 0.4727 0.970 Uiso 1 1 calc R B 1
S111 S 0.2625(4) 0.7322(4) 0.5893(2) 0.242(3) Uani 1 1 d . C 1
O112 O 0.2954(5) 0.7719(5) 0.5859(3) 0.177(5) Uani 1 1 d . C 1
C113 C 0.2498(18) 0.6915(15) 0.5610(12) 0.36(2) Uani 1 1 d . C 1
H11A H 0.2297 0.7080 0.5404 0.547 Uiso 1 1 calc R C 1
H11B H 0.2287 0.6638 0.5624 0.547 Uiso 1 1 calc R C 1
H11C H 0.2836 0.6786 0.5635 0.547 Uiso 1 1 calc R C 1
C114 C 0.2970(14) 0.7069(15) 0.6260(9) 0.38(3) Uani 1 1 d . C 1
H11D H 0.3036 0.7326 0.6419 0.570 Uiso 1 1 calc R C 1
H11E H 0.3313 0.6938 0.6293 0.570 Uiso 1 1 calc R C 1
H11F H 0.2762 0.6795 0.6281 0.570 Uiso 1 1 calc R C 1
S531 S 0.4965(4) 0.0961(4) 0.5140(3) 0.313(6) Uani 1 1 d DU D 1
O532 O 0.4565(4) 0.1317(4) 0.5083(3) 0.149(4) Uani 1 1 d U D 1
C534 C 0.5312(7) 0.0979(14) 0.5545(7) 0.43(2) Uani 1 1 d DU D 1
H53A H 0.5104 0.0811 0.5629 0.642 Uiso 1 1 calc R D 1
H53B H 0.5374 0.1329 0.5616 0.642 Uiso 1 1 calc R D 1
H53C H 0.5657 0.0809 0.5622 0.642 Uiso 1 1 calc R D 1
C535 C 0.5378(18) 0.126(2) 0.5013(17) 0.60(5) Uani 1 1 d DU D 1
H53D H 0.5202 0.1252 0.4781 0.898 Uiso 1 1 calc R D 1
H53E H 0.5721 0.1083 0.5101 0.898 Uiso 1 1 calc R D 1
H53F H 0.5440 0.1607 0.5087 0.898 Uiso 1 1 calc R D 1
S201 S 0.1865(5) 0.5556(6) 0.7120(3) 0.388(8) Uani 1 1 d . E 1
O202 O 0.2011(6) 0.5354(6) 0.7432(3) 0.228(7) Uani 1 1 d . E 1
S401 S 0.4426(2) 0.9926(2) 0.56937(13) 0.096(2) Uani 0.626(8) 1 d PDU F 1
O402 O 0.4057(5) 0.9611(5) 0.5710(3) 0.112(5) Uani 0.626(8) 1 d PU F 1
C403 C 0.472(2) 0.981(3) 0.5483(10) 0.45(5) Uiso 0.626(8) 1 d PDU F 1
H40A H 0.4814 0.9453 0.5500 0.675 Uiso 0.626(8) 1 calc PR F 1
H40B H 0.5047 1.0011 0.5563 0.675 Uiso 0.626(8) 1 calc PR F 1
H40C H 0.4478 0.9893 0.5261 0.675 Uiso 0.626(8) 1 calc PR F 1
C404 C 0.4179(16) 1.0483(10) 0.5721(10) 0.232(17) Uiso 0.626(8) 1 d PDU F 1
H40D H 0.4209 1.0514 0.5931 0.348 Uiso 0.626(8) 1 calc PR F 1
H40E H 0.3801 1.0506 0.5558 0.348 Uiso 0.626(8) 1 calc PR F 1
H40F H 0.4381 1.0752 0.5691 0.348 Uiso 0.626(8) 1 calc PR F 1
S411 S 0.2553(6) 0.4665(5) 0.9016(4) 0.148(6) Uani 0.405(14) 1 d PD G 1
O412 O 0.2769(17) 0.4658(18) 0.8823(8) 0.23(5) Uiso 0.405(14) 1 d PD G 1
O413 O 0.2698(14) 0.4257(10) 0.9227(7) 0.176(17) Uiso 0.405(14) 1 d PD G 1
O414 O 0.1976(11) 0.4675(11) 0.8834(6) 0.175(12) Uiso 0.405(14) 1 d PD G 1
C415 C 0.2677(12) 0.5202(14) 0.9208(7) 0.172(19) Uiso 0.405(14) 1 d PDU G 1
F416 F 0.2530(12) 0.5631(9) 0.9066(6) 0.191(12) Uiso 0.405(14) 1 d PDU G 1
F417 F 0.2522(8) 0.5225(8) 0.9415(5) 0.139(9) Uiso 0.405(14) 1 d PDU G 1
F418 F 0.3189(13) 0.5254(16) 0.9376(10) 0.36(4) Uiso 0.405(14) 1 d PDU G 1
S420 S 0.2996(5) 0.4695(4) 0.9140(2) 0.144(4) Uani 0.595(14) 1 d PD G 2
O421 O 0.2760(10) 0.4755(11) 0.8817(4) 0.135(16) Uiso 0.595(14) 1 d PD G 2
O422 O 0.2939(12) 0.4283(7) 0.9291(6) 0.173(10) Uiso 0.595(14) 1 d PD G 2
O423 O 0.3553(12) 0.4724(13) 0.9208(7) 0.281(16) Uiso 0.595(14) 1 d PD G 2
C425 C 0.2974(13) 0.5227(14) 0.9308(7) 0.24(2) Uiso 0.595(14) 1 d PD G 2
F426 F 0.3062(10) 0.5628(8) 0.9192(5) 0.214(9) Uiso 0.595(14) 1 d PD G 2
F427 F 0.256(2) 0.5293(18) 0.9337(14) 0.56(5) Uiso 0.595(14) 1 d PD G 2
F428 F 0.3349(11) 0.5234(9) 0.9600(7) 0.251(11) Uiso 0.595(14) 1 d PD G 2
S601 S 0.5539(5) 0.9348(7) 0.5703(3) 0.152(6) Uani 0.374(8) 1 d PD F 1
O602 O 0.5745(7) 0.8984(7) 0.5860(4) 0.065(7) Uiso 0.374(8) 1 d P F 1
C603 C 0.5812(17) 0.9960(14) 0.5955(9) 0.131(14) Uiso 0.374(8) 1 d P F 1
H60A H 0.5708 0.9966 0.6120 0.197 Uiso 0.374(8) 1 calc PR F 1
H60B H 0.5661 1.0253 0.5817 0.197 Uiso 0.374(8) 1 calc PR F 1
H60C H 0.6203 0.9968 0.6054 0.197 Uiso 0.374(8) 1 calc PR F 1
C604 C 0.5810(18) 0.9484(18) 0.5433(10) 0.152(16) Uiso 0.374(8) 1 d P F 1
H60D H 0.5715 0.9211 0.5280 0.228 Uiso 0.374(8) 1 calc PR F 1
H60E H 0.6200 0.9515 0.5557 0.228 Uiso 0.374(8) 1 calc PR F 1
H60F H 0.5657 0.9798 0.5320 0.228 Uiso 0.374(8) 1 calc PR F 1
S701 S 0.6166(9) 0.2148(8) 0.5569(5) 0.439(9) Uiso 1 1 d . . 1
O702 O 0.4398(12) 0.7026(10) 0.9473(6) 0.341(12) Uiso 1 1 d . . 1
C703 C 0.6281(15) 0.1420(13) 0.5609(8) 0.309(16) Uiso 1 1 d . H 1
H93D H 0.6032 0.1258 0.5408 0.463 Uiso 1 1 calc R H 1
H93E H 0.6220 0.1293 0.5778 0.463 Uiso 1 1 calc R H 1
H93F H 0.6650 0.1346 0.5661 0.463 Uiso 1 1 calc R H 1
C704 C 0.5857(16) 0.2146(15) 0.5149(10) 0.350(19) Uiso 1 1 d . I 1
H93A H 0.5806 0.1800 0.5073 0.525 Uiso 1 1 calc R I 1
H93B H 0.6086 0.2323 0.5084 0.525 Uiso 1 1 calc R I 1
H93C H 0.5509 0.2314 0.5059 0.525 Uiso 1 1 calc R I 1
O901 O 0.6253(14) 0.2933(14) 0.5701(8) 0.423(16) Uiso 1 1 d . J 2
O902 O 0.4277(12) 0.5051(11) 0.5386(7) 0.354(12) Uiso 1 1 d . K 2
O903 O 0.0567(13) 0.3343(13) 0.2916(8) 0.414(16) Uiso 1 1 d . L 2
O904 O 0.6321(18) 0.7301(17) 0.6599(10) 0.50(2) Uiso 1 1 d . M 2
O905 O 0.1475(19) 0.1392(19) 0.3999(11) 0.53(2) Uiso 1 1 d . N 2
O906 O 0.596(3) -0.016(3) 0.747(2) 0.80(5) Uiso 1 1 d . O 2
O907 O 0.0416(15) 0.5131(14) 0.6873(9) 0.434(17) Uiso 1 1 d . P 2
O908 O 0.1163(17) 0.2483(16) 0.3413(10) 0.48(2) Uiso 1 1 d . Q 2
O909 O 0.1771(14) 0.3098(13) 0.3895(8) 0.424(16) Uiso 1 1 d . R 2
O910 O 0.079(3) 0.604(3) 0.8914(16) 0.68(4) Uiso 1 1 d . S 2
O911 O 0.590(2) 0.455(2) 0.6257(12) 0.59(3) Uiso 1 1 d . T 2
O912 O 0.3626(14) 0.4634(13) 0.5356(8) 0.413(15) Uiso 1 1 d . U 2
O913 O 0.1291(15) 0.0696(15) 0.3828(9) 0.439(17) Uiso 1 1 d . V 2
O915 O 0.218(3) 0.618(3) 0.4201(17) 0.72(4) Uiso 1 1 d . W 2
O916 O 0.251(2) 0.824(2) 0.6413(13) 0.58(3) Uiso 1 1 d . X 2
O917 O 0.5977(16) 0.1237(15) 0.8996(10) 0.469(19) Uiso 1 1 d . Y 2
O918 O -0.2262(18) -0.2004(17) 0.4492(11) 0.51(2) Uiso 1 1 d . Z 2
O919 O 0.5908(17) 0.3495(16) 0.4752(10) 0.49(2) Uiso 1 1 d . A 2
O920 O -0.3070(19) -0.1300(18) 0.4196(11) 0.53(2) Uiso 1 1 d . B 2
O921 O 0.301(2) 0.968(2) 0.6673(14) 0.64(3) Uiso 1 1 d . C 2
O922 O 0.053(2) 0.663(2) 0.3560(13) 0.58(3) Uiso 1 1 d . D 2
O923 O 0.1422(18) -0.2785(18) 0.4847(10) 0.51(2) Uiso 1 1 d . E 2
O924 O 0.302(3) 0.780(2) 0.8020(15) 0.65(3) Uiso 1 1 d . F 2
O925 O 0.4793(16) 1.0363(16) 0.6270(9) 0.463(19) Uiso 1 1 d . G 2
O926 O 0.352(3) 0.951(3) 0.7704(16) 0.69(4) Uiso 1 1 d . H 2
O927 O 0.212(2) 0.088(2) 0.1883(12) 0.57(3) Uiso 1 1 d . I 2
O928 O 0.860(2) 0.540(2) 0.6062(13) 0.62(3) Uiso 1 1 d . J 2
O929 O 0.5756(18) 0.0147(16) 0.6830(10) 0.49(2) Uiso 1 1 d . K 2
O930 O 0.5199(8) 0.9693(8) 0.6313(5) 0.268(8) Uiso 1 1 d . L 2
O931 O 0.4370(9) 1.0398(11) 0.5591(6) 0.109(8) Uiso 0.374(8) 1 d P F 2
O932 O 0.5372(13) 0.0269(12) 0.6145(7) 0.266(13) Uiso 0.626(8) 1 d P F 2
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'
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'
F F 0.0171 0.0103 '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
N11F Pd1 N37C 179.0(6) . . ?
N11F Pd1 N11I 89.5(6) . . ?
N37C Pd1 N11I 89.5(6) . . ?
N11F Pd1 N37A 89.0(5) . . ?
N37C Pd1 N37A 92.0(5) . . ?
N11I Pd1 N37A 177.3(7) . . ?
N11A Pd2 N11B 89.3(5) . . ?
N11A Pd2 N11E 179.3(8) . . ?
N11B Pd2 N11E 90.1(6) . . ?
N11A Pd2 N11D 90.7(5) . . ?
N11B Pd2 N11D 179.5(7) . . ?
N11E Pd2 N11D 89.9(5) . . ?
N37B Pd3 N11C 90.7(6) . . ?
N37B Pd3 N11H 176.5(8) . . ?
N11C Pd3 N11H 91.7(7) . . ?
N37B Pd3 N11G 90.9(6) . . ?
N11C Pd3 N11G 176.2(11) . . ?
N11H Pd3 N11G 86.6(6) . . ?
C12A N11A C16A 120.1(19) . . ?
C12A N11A Pd2 120.7(18) . . ?
C16A N11A Pd2 119(2) . . ?
N11A C12A C13A 122.4(19) . . ?
C12A C13A C14A 117.0(19) . . ?
C15A C14A C17A 127(3) . . ?
C15A C14A C13A 117.9(19) . . ?
C17A C14A C13A 115(3) . . ?
C16A C15A C14A 121(2) . . ?
C15A C16A N11A 121(2) . . ?
C18A C17A C14A 178(2) . . ?
C17A C18A C19A 177(2) . . ?
C24A C19A C20A 125.2(18) . . ?
C24A C19A C18A 119(2) . . ?
C20A C19A C18A 115(2) . . ?
C19A C20A C21A 116.8(19) . . ?
C22A C21A C20A 119.0(19) . . ?
C21A C22A O25A 127(2) . . ?
C21A C22A C23A 119.4(19) . . ?
O25A C22A C23A 113.7(19) . . ?
C24A C23A C30A 137(2) . . ?
C24A C23A C22A 122.2(17) . . ?
C30A C23A C22A 101(2) . . ?
C23A C24A C19A 116.8(16) . . ?
C29A O25A C22A 106.2(16) . . ?
C32A C26A C31A 121.0(18) . . ?
C32A C26A C27A 121.0(19) . . ?
C31A C26A C27A 118.0(15) . . ?
C28A C27A C26A 123.3(14) . . ?
C29A C28A C27A 116.1(16) . . ?
O25A C29A C28A 125(2) . . ?
O25A C29A C30A 111.3(19) . . ?
C28A C29A C30A 123.9(18) . . ?
C31A C30A C23A 132.5(19) . . ?
C31A C30A C29A 120.0(16) . . ?
C23A C30A C29A 107.4(19) . . ?
C26A C31A C30A 118.5(14) . . ?
C33A C32A C26A 175(2) . . ?
C32A C33A C34A 176.5(19) . . ?
C39A C34A C35A 120.9(17) . . ?
C39A C34A C33A 118(2) . . ?
C35A C34A C33A 121(2) . . ?
C34A C35A C36A 119.2(15) . . ?
N37A C36A C35A 120.3(15) . . ?
C38A N37A C36A 117.9(15) . . ?
C38A N37A Pd1 122.0(17) . . ?
C36A N37A Pd1 119.9(15) . . ?
N37A C38A C39A 124.5(15) . . ?
C34A C39A C38A 117.0(17) . . ?
C12B N11B C16B 114.9(19) . . ?
C12B N11B Pd2 119.2(14) . . ?
C16B N11B Pd2 125.9(15) . . ?
N11B C12B C13B 123.0(19) . . ?
C14B C13B C12B 118(2) . . ?
C17B C14B C15B 121(2) . . ?
C17B C14B C13B 120(2) . . ?
C15B C14B C13B 119(2) . . ?
C16B C15B C14B 116(2) . . ?
N11B C16B C15B 129(2) . . ?
C18B C17B C14B 175(3) . . ?
C17B C18B C19B 178(3) . . ?
C20B C19B C18B 120(3) . . ?
C20B C19B C24B 121(3) . . ?
C18B C19B C24B 119(3) . . ?
C21B C20B C19B 118(3) . . ?
C22B C21B C20B 121(3) . . ?
C21B C22B O25B 126(3) . . ?
C21B C22B C23B 120(3) . . ?
O25B C22B C23B 112(2) . . ?
C24B C23B C22B 121(2) . . ?
C24B C23B C30B 133(2) . . ?
C22B C23B C30B 106(2) . . ?
C23B C24B C19B 116(2) . . ?
C22B O25B C29B 103(2) . . ?
C27B C26B C31B 124.9(18) . . ?
C27B C26B C32B 118.5(17) . . ?
C31B C26B C32B 116.5(17) . . ?
C26B C27B C28B 118.6(18) . . ?
C29B C28B C27B 116.4(19) . . ?
C28B C29B C30B 122(2) . . ?
C28B C29B O25B 122(2) . . ?
C30B C29B O25B 115.2(18) . . ?
C31B C30B C29B 121.6(19) . . ?
C31B C30B C23B 135(2) . . ?
C29B C30B C23B 103(2) . . ?
C30B C31B C26B 115.9(18) . . ?
C33B C32B C26B 174(3) . . ?
C32B C33B C34B 174(2) . . ?
C35B C34B C39B 117.9(18) . . ?
C35B C34B C33B 121.0(17) . . ?
C39B C34B C33B 121.0(17) . . ?
C36B C35B C34B 119.5(18) . . ?
N37B C36B C35B 126.1(17) . . ?
C36B N37B C38B 115.3(16) . . ?
C36B N37B Pd3 124.3(12) . . ?
C38B N37B Pd3 120.4(12) . . ?
N37B C38B C39B 127.4(18) . . ?
C38B C39B C34B 113.8(18) . . ?
C16C N11C C12C 116(3) . . ?
C16C N11C Pd3 116(2) . . ?
C12C N11C Pd3 128(2) . . ?
N11C C12C C13C 127(2) . . ?
C12C C13C C14C 118(2) . . ?
C15C C14C C13C 115(3) . . ?
C15C C14C C17C 127(3) . . ?
C13C C14C C17C 118(3) . . ?
C14C C15C C16C 120(3) . . ?
N11C C16C C15C 124(3) . . ?
C18C C17C C14C 172(3) . . ?
C17C C18C C19C 176(3) . . ?
C18C C19C C24C 119(2) . . ?
C18C C19C C20C 126(2) . . ?
C24C C19C C20C 114.9(19) . . ?
C21C C20C C19C 126(2) . . ?
C20C C21C C22C 116(2) . . ?
O25C C22C C21C 128(2) . . ?
O25C C22C C23C 108.9(19) . . ?
C21C C22C C23C 123(2) . . ?
C24C C23C C30C 138(2) . . ?
C24C C23C C22C 115.6(19) . . ?
C30C C23C C22C 106.0(19) . . ?
C23C C24C C19C 124(2) . . ?
C22C O25C C29C 106.1(17) . . ?
C32C C26C C27C 122(2) . . ?
C32C C26C C31C 122(2) . . ?
C27C C26C C31C 116.3(19) . . ?
C28C C27C C26C 123(2) . . ?
C29C C28C C27C 115(2) . . ?
C28C C29C C30C 123(2) . . ?
C28C C29C O25C 125(2) . . ?
C30C C29C O25C 112(2) . . ?
C31C C30C C29C 121(2) . . ?
C31C C30C C23C 132(2) . . ?
C29C C30C C23C 107.1(19) . . ?
C30C C31C C26C 120(2) . . ?
C33C C32C C26C 170(3) . . ?
C32C C33C C34C 174(3) . . ?
C39C C34C C35C 114(3) . . ?
C39C C34C C33C 120(2) . . ?
C35C C34C C33C 126(3) . . ?
C36C C35C C34C 124(2) . . ?
N37C C36C C35C 120.2(19) . . ?
C36C N37C C38C 118.6(17) . . ?
C36C N37C Pd1 122.7(18) . . ?
C38C N37C Pd1 119(2) . . ?
C39C C38C N37C 121(2) . . ?
C34C C39C C38C 122(3) . . ?
C16D N11D C12D 121.8(19) . . ?
C16D N11D Pd2 118.9(14) . . ?
C12D N11D Pd2 119.3(13) . . ?
N11D C12D C13D 125.2(18) . . ?
C12D C13D C14D 113.3(18) . . ?
C15D C14D C17D 123(2) . . ?
C15D C14D C13D 119(2) . . ?
C17D C14D C13D 117.1(19) . . ?
C14D C15D C16D 118(2) . . ?
N11D C16D C15D 122(2) . . ?
C18D C17D C14D 173(2) . . ?
C17D C18D C19D 174(2) . . ?
C20D C19D C24D 120.1(19) . . ?
C20D C19D C18D 123.9(19) . . ?
C24D C19D C18D 115(2) . . ?
C19D C20D C21D 126(2) . . ?
C20D C21D C22D 113(2) . . ?
O25D C22D C23D 109(2) . . ?
O25D C22D C21D 124(3) . . ?
C23D C22D C21D 121(2) . . ?
C22D C23D C24D 123(2) . . ?
C22D C23D C30D 108(2) . . ?
C24D C23D C30D 129(2) . . ?
C19D C24D C23D 113.8(19) . . ?
C22D O25D C29D 109(2) . . ?
C31D C26D C27D 120.1(17) . . ?
C31D C26D C18H 120.2(18) . 3_566 ?
C27D C26D C18H 119.6(17) . 3_566 ?
C28D C27D C26D 121.6(18) . . ?
C29D C28D C27D 115.5(18) . . ?
C28D C29D O25D 128(2) . . ?
C28D C29D C30D 124.8(19) . . ?
O25D C29D C30D 107.1(17) . . ?
C31D C30D C29D 120.9(15) . . ?
C31D C30D C23D 134.9(18) . . ?
C29D C30D C23D 103.7(18) . . ?
C30D C31D C26D 116.2(16) . . ?
C12E N11E C16E 119(2) . . ?
C12E N11E Pd2 121.8(18) . . ?
C16E N11E Pd2 119(2) . . ?
N11E C12E C13E 123(2) . . ?
C12E C13E C14E 117(2) . . ?
C15E C14E C13E 117(2) . . ?
C15E C14E C17E 122(3) . . ?
C13E C14E C17E 121(3) . . ?
C14E C15E C16E 119(2) . . ?
N11E C16E C15E 124(2) . . ?
C18E C17E C14E 178(3) . . ?
C17E C18E C19E 175(3) . . ?
C24E C19E C20E 125(2) . . ?
C24E C19E C18E 119(2) . . ?
C20E C19E C18E 116(2) . . ?
C19E C20E C21E 119(2) . . ?
C22E C21E C20E 116(2) . . ?
O25E C22E C21E 123(2) . . ?
O25E C22E C23E 115(2) . . ?
C21E C22E C23E 121(2) . . ?
C24E C23E C22E 122.3(19) . . ?
C24E C23E C30E 135(2) . . ?
C22E C23E C30E 102(2) . . ?
C23E C24E C19E 116.1(19) . . ?
C22E O25E C29E 105.2(19) . . ?
C18I C26E C31E 130(3) 3_566 . ?
C18I C26E C27E 111(3) 3_566 . ?
C31E C26E C27E 119.4(19) . . ?
C28E C27E C26E 123.2(19) . . ?
C29E C28E C27E 113.8(19) . . ?
C28E C29E C30E 126(2) . . ?
C28E C29E O25E 125(2) . . ?
C30E C29E O25E 109(2) . . ?
C31E C30E C29E 119.4(19) . . ?
C31E C30E C23E 130(2) . . ?
C29E C30E C23E 107(2) . . ?
C30E C31E C26E 115.5(18) . . ?
C12F N11F C16F 107.6(19) . . ?
C12F N11F Pd1 126.8(17) . . ?
C16F N11F Pd1 125.1(14) . . ?
N11F C12F C13F 134(2) . . ?
C12F C13F C14F 117(2) . . ?
C15F C14F C13F 115.7(19) . . ?
C15F C14F C17F 120(3) . . ?
C13F C14F C17F 124(3) . . ?
C14F C15F C16F 123.0(19) . . ?
C15F C16F N11F 122.9(18) . . ?
C18F C17F C14F 174(2) . . ?
C17F C18F C19F 174(2) . . ?
C18F C19F C20F 118.6(19) . . ?
C18F C19F C24F 123.8(19) . . ?
C20F C19F C24F 117(2) . . ?
C21F C20F C19F 125(2) . . ?
C22F C21F C20F 112(2) . . ?
C21F C22F O25F 120(2) . . ?
C21F C22F C23F 126(2) . . ?
O25F C22F C23F 113.0(19) . . ?
C24F C23F C22F 119.4(19) . . ?
C24F C23F C30F 134.7(19) . . ?
C22F C23F C30F 105.8(18) . . ?
C23F C24F C19F 119(2) . . ?
C22F O25F C29F 102.3(17) . . ?
C27F C26F C31F 125(2) . . ?
C27F C26F C18G 118.9(19) . 3_566 ?
C31F C26F C18G 116.5(19) . 3_566 ?
C26F C27F C28F 119(2) . . ?
C29F C28F C27F 116(2) . . ?
C28F C29F C30F 123(2) . . ?
C28F C29F O25F 122(2) . . ?
C30F C29F O25F 114.8(19) . . ?
C31F C30F C29F 121.3(18) . . ?
C31F C30F C23F 134.6(19) . . ?
C29F C30F C23F 103.9(19) . . ?
C30F C31F C26F 115.3(18) . . ?
C16G N11G C12G 117(2) . . ?
C16G N11G Pd3 121(2) . . ?
C12G N11G Pd3 122(2) . . ?
C13G C12G N11G 120(2) . . ?
C12G C13G C14G 119(2) . . ?
C13G C14G C17G 112(4) . . ?
C13G C14G C15G 121(3) . . ?
C17G C14G C15G 127(3) . . ?
C16G C15G C14G 116(3) . . ?
C15G C16G N11G 126(3) . . ?
C18G C17G C14G 165(4) . . ?
C17G C18G C26F 169(3) . 3_566 ?
C12H N11H C16H 117(2) . . ?
C12H N11H Pd3 127(2) . . ?
C16H N11H Pd3 117(2) . . ?
N11H C12H C13H 127(2) . . ?
C14H C13H C12H 117(3) . . ?
C13H C14H C17H 111(4) . . ?
C13H C14H C15H 119(3) . . ?
C17H C14H C15H 130(3) . . ?
C16H C15H C14H 119(3) . . ?
C15H C16H N11H 121(3) . . ?
C18H C17H C14H 168(3) . . ?
C17H C18H C26D 174(3) . 3_566 ?
C16I N11I C12I 122.0(19) . . ?
C16I N11I Pd1 119.6(14) . . ?
C12I N11I Pd1 118.4(13) . . ?
N11I C12I C13I 120.3(19) . . ?
C14I C13I C12I 120(2) . . ?
C13I C14I C15I 121(2) . . ?
C13I C14I C17I 120(2) . . ?
C15I C14I C17I 118(2) . . ?
C16I C15I C14I 113(2) . . ?
N11I C16I C15I 122(2) . . ?
C18I C17I C14I 172(4) . . ?
C17I C18I C26E 163(4) . 3_566 ?
O102 S101 C104 109(3) . . ?
O102 S101 C103 110.8(13) . . ?
C104 S101 C103 113(2) . . ?
O112 S111 C113 105.7(15) . . ?
O112 S111 C114 109.1(12) . . ?
C113 S111 C114 113(2) . . ?
O532 S531 C534 99.3(15) . . ?
O532 S531 C535 104.5(15) . . ?
C534 S531 C535 106(3) . . ?
O402 S401 C403 124(3) . . ?
O402 S401 C404 99.6(17) . . ?
C403 S401 C404 126(3) . . ?
O412 S411 O413 114.7(16) . . ?
O412 S411 O414 110.9(15) . . ?
O413 S411 O414 107.3(15) . . ?
O412 S411 C415 111(2) . . ?
O413 S411 C415 110.9(17) . . ?
O414 S411 C415 101.2(16) . . ?
F417 C415 F418 103(3) . . ?
F417 C415 F416 103(2) . . ?
F418 C415 F416 102(3) . . ?
F417 C415 S411 115(2) . . ?
F418 C415 S411 108(3) . . ?
F416 C415 S411 123(3) . . ?
O421 S420 O422 125.3(16) . . ?
O421 S420 O423 97.1(15) . . ?
O422 S420 O423 108.9(18) . . ?
O421 S420 C425 110.1(16) . . ?
O422 S420 C425 112.3(13) . . ?
O423 S420 C425 98.4(16) . . ?
F427 C425 F428 101(3) . . ?
F427 C425 F426 109(3) . . ?
F428 C425 F426 103(3) . . ?
F427 C425 S420 116(3) . . ?
F428 C425 S420 110(3) . . ?
F426 C425 S420 116(2) . . ?
O602 S601 C604 111(2) . . ?
O602 S601 C603 111.1(17) . . ?
C604 S601 C603 96(2) . . ?
O702 S701 C704 87(2) 2_646 . ?
O702 S701 C703 85.4(19) 2_646 . ?
C704 S701 C703 94(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
Pd1 N11F 1.85(2) . ?
Pd1 N37C 2.016(15) . ?
Pd1 N11I 2.024(15) . ?
Pd1 N37A 2.033(14) . ?
Pd2 N11A 1.968(17) . ?
Pd2 N11B 1.984(16) . ?
Pd2 N11E 2.021(18) . ?
Pd2 N11D 2.054(16) . ?
Pd3 N37B 1.961(15) . ?
Pd3 N11C 1.99(2) . ?
Pd3 N11H 2.021(18) . ?
Pd3 N11G 2.057(17) . ?
N11A C12A 1.297(19) . ?
N11A C16A 1.36(2) . ?
C12A C13A 1.38(2) . ?
C13A C14A 1.43(3) . ?
C14A C15A 1.36(3) . ?
C14A C17A 1.41(3) . ?
C15A C16A 1.32(3) . ?
C17A C18A 1.38(4) . ?
C18A C19A 1.42(4) . ?
C19A C24A 1.37(2) . ?
C19A C20A 1.37(2) . ?
C20A C21A 1.41(2) . ?
C21A C22A 1.35(2) . ?
C22A O25A 1.36(2) . ?
C22A C23A 1.45(2) . ?
C23A C24A 1.299(19) . ?
C23A C30A 1.44(2) . ?
O25A C29A 1.324(19) . ?
C26A C32A 1.39(2) . ?
C26A C31A 1.404(16) . ?
C26A C27A 1.467(18) . ?
C27A C28A 1.403(17) . ?
C28A C29A 1.346(18) . ?
C29A C30A 1.440(18) . ?
C30A C31A 1.409(17) . ?
C32A C33A 1.15(2) . ?
C33A C34A 1.50(3) . ?
C34A C39A 1.35(2) . ?
C34A C35A 1.38(2) . ?
C35A C36A 1.402(19) . ?
C36A N37A 1.344(17) . ?
N37A C38A 1.34(2) . ?
C38A C39A 1.37(2) . ?
N11B C12B 1.32(2) . ?
N11B C16B 1.35(2) . ?
C12B C13B 1.42(2) . ?
C13B C14B 1.41(3) . ?
C14B C17B 1.33(3) . ?
C14B C15B 1.39(3) . ?
C15B C16B 1.36(3) . ?
C17B C18B 1.21(2) . ?
C18B C19B 1.46(3) . ?
C19B C20B 1.42(3) . ?
C19B C24B 1.48(3) . ?
C20B C21B 1.40(3) . ?
C21B C22B 1.36(3) . ?
C22B O25B 1.36(3) . ?
C22B C23B 1.45(3) . ?
C23B C24B 1.38(3) . ?
C23B C30B 1.45(2) . ?
O25B C29B 1.40(2) . ?
C26B C27B 1.37(2) . ?
C26B C31B 1.404(19) . ?
C26B C32B 1.46(3) . ?
C27B C28B 1.40(2) . ?
C28B C29B 1.40(2) . ?
C29B C30B 1.40(2) . ?
C30B C31B 1.328(18) . ?
C32B C33B 1.12(2) . ?
C33B C34B 1.49(3) . ?
C34B C35B 1.45(2) . ?
C34B C39B 1.46(2) . ?
C35B C36B 1.34(2) . ?
C36B N37B 1.331(18) . ?
N37B C38B 1.37(2) . ?
C38B C39B 1.41(2) . ?
N11C C16C 1.26(3) . ?
N11C C12C 1.28(3) . ?
C12C C13C 1.40(3) . ?
C13C C14C 1.40(3) . ?
C14C C15C 1.38(3) . ?
C14C C17C 1.52(3) . ?
C15C C16C 1.43(3) . ?
C17C C18C 1.11(3) . ?
C18C C19C 1.31(3) . ?
C19C C24C 1.44(2) . ?
C19C C20C 1.47(3) . ?
C20C C21C 1.33(2) . ?
C21C C22C 1.40(3) . ?
C22C O25C 1.35(2) . ?
C22C C23C 1.52(3) . ?
C23C C24C 1.37(2) . ?
C23C C30C 1.40(2) . ?
O25C C29C 1.44(2) . ?
C26C C32C 1.34(3) . ?
C26C C27C 1.39(3) . ?
C26C C31C 1.44(3) . ?
C27C C28C 1.39(3) . ?
C28C C29C 1.36(3) . ?
C29C C30C 1.40(3) . ?
C30C C31C 1.31(2) . ?
C32C C33C 1.11(2) . ?
C33C C34C 1.48(3) . ?
C34C C39C 1.37(3) . ?
C34C C35C 1.45(3) . ?
C35C C36C 1.37(2) . ?
C36C N37C 1.34(2) . ?
N37C C38C 1.42(2) . ?
C38C C39C 1.39(3) . ?
N11D C16D 1.265(19) . ?
N11D C12D 1.269(18) . ?
C12D C13D 1.39(2) . ?
C13D C14D 1.50(2) . ?
C14D C15D 1.31(2) . ?
C14D C17D 1.42(2) . ?
C15D C16D 1.44(2) . ?
C17D C18D 1.19(2) . ?
C18D C19D 1.44(3) . ?
C19D C20D 1.35(3) . ?
C19D C24D 1.44(2) . ?
C20D C21D 1.39(3) . ?
C21D C22D 1.43(3) . ?
C22D O25D 1.33(2) . ?
C22D C23D 1.34(3) . ?
C23D C24D 1.45(2) . ?
C23D C30D 1.46(2) . ?
O25D C29D 1.39(2) . ?
C26D C31D 1.432(18) . ?
C26D C27D 1.47(2) . ?
C26D C18H 1.48(3) 3_566 ?
C27D C28D 1.41(2) . ?
C28D C29D 1.361(19) . ?
C29D C30D 1.427(19) . ?
C30D C31D 1.398(17) . ?
N11E C12E 1.23(2) . ?
N11E C16E 1.29(3) . ?
C12E C13E 1.38(3) . ?
C13E C14E 1.42(3) . ?
C14E C15E 1.31(3) . ?
C14E C17E 1.44(3) . ?
C15E C16E 1.37(3) . ?
C17E C18E 1.18(3) . ?
C18E C19E 1.49(3) . ?
C19E C24E 1.38(2) . ?
C19E C20E 1.38(2) . ?
C20E C21E 1.42(2) . ?
C21E C22E 1.37(2) . ?
C22E O25E 1.34(2) . ?
C22E C23E 1.46(2) . ?
C23E C24E 1.30(2) . ?
C23E C30E 1.50(3) . ?
O25E C29E 1.49(3) . ?
C26E C18I 1.28(3) 3_566 ?
C26E C31E 1.43(2) . ?
C26E C27E 1.47(2) . ?
C27E C28E 1.40(2) . ?
C28E C29E 1.36(2) . ?
C29E C30E 1.43(2) . ?
C30E C31E 1.402(19) . ?
N11F C12F 1.31(2) . ?
N11F C16F 1.45(2) . ?
C12F C13F 1.35(3) . ?
C13F C14F 1.40(3) . ?
C14F C15F 1.34(2) . ?
C14F C17F 1.48(3) . ?
C15F C16F 1.39(2) . ?
C17F C18F 1.21(3) . ?
C18F C19F 1.38(3) . ?
C19F C20F 1.40(2) . ?
C19F C24F 1.44(2) . ?
C20F C21F 1.38(2) . ?
C21F C22F 1.37(2) . ?
C22F O25F 1.41(2) . ?
C22F C23F 1.42(2) . ?
C23F C24F 1.30(2) . ?
C23F C30F 1.49(2) . ?
O25F C29F 1.44(2) . ?
C26F C27F 1.37(2) . ?
C26F C31F 1.41(2) . ?
C26F C18G 1.61(4) 3_566 ?
C27F C28F 1.40(2) . ?
C28F C29F 1.38(2) . ?
C29F C30F 1.39(2) . ?
C30F C31F 1.337(19) . ?
N11G C16G 1.36(2) . ?
N11G C12G 1.38(2) . ?
C12G C13G 1.36(3) . ?
C13G C14G 1.36(3) . ?
C14G C17G 1.40(4) . ?
C14G C15G 1.41(3) . ?
C15G C16G 1.29(3) . ?
C17G C18G 1.10(3) . ?
C18G C26F 1.61(4) 3_566 ?
N11H C12H 1.33(3) . ?
N11H C16H 1.41(3) . ?
C12H C13H 1.38(3) . ?
C13H C14H 1.34(3) . ?
C14H C17H 1.43(4) . ?
C14H C15H 1.51(4) . ?
C15H C16H 1.33(3) . ?
C17H C18H 1.10(3) . ?
C18H C26D 1.48(3) 3_566 ?
N11I C16I 1.31(2) . ?
N11I C12I 1.34(2) . ?
C12I C13I 1.37(2) . ?
C13I C14I 1.33(3) . ?
C14I C15I 1.47(3) . ?
C14I C17I 1.48(3) . ?
C15I C16I 1.45(3) . ?
C17I C18I 1.26(3) . ?
C18I C26E 1.28(3) 3_566 ?
S101 O102 1.473(14) . ?
S101 C104 1.65(4) . ?
S101 C103 1.84(3) . ?
S111 O112 1.484(13) . ?
S111 C113 1.64(4) . ?
S111 C114 1.70(3) . ?
S531 O532 1.409(12) . ?
S531 C534 1.71(3) . ?
S531 C535 1.77(3) . ?
S201 O202 1.463(15) . ?
S401 O402 1.385(14) . ?
S401 C403 1.65(2) . ?
S401 C404 1.681(19) . ?
S411 O412 1.36(2) . ?
S411 O413 1.412(17) . ?
S411 O414 1.44(3) . ?
S411 C415 1.65(4) . ?
C415 F417 1.28(2) . ?
C415 F418 1.29(2) . ?
C415 F416 1.29(2) . ?
S420 O421 1.376(18) . ?
S420 O422 1.377(15) . ?
S420 O423 1.47(3) . ?
S420 C425 1.65(4) . ?
C425 F427 1.29(2) . ?
C425 F428 1.29(2) . ?
C425 F426 1.29(2) . ?
S601 O602 1.20(2) . ?
S601 C604 1.86(4) . ?
S601 C603 1.96(4) . ?
S701 O702 1.56(3) 2_646 ?
S701 C704 1.78(4) . ?
S701 C703 1.96(3) . ?
O702 S701 1.56(3) 2_656 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11B Pd2 N11A C12A 91.3(13) . . . . ?
N11E Pd2 N11A C12A 127(92) . . . . ?
N11D Pd2 N11A C12A -88.2(13) . . . . ?
N11B Pd2 N11A C16A -80.2(13) . . . . ?
N11E Pd2 N11A C16A -45(85) . . . . ?
N11D Pd2 N11A C16A 100.2(13) . . . . ?
C16A N11A C12A C13A -3(3) . . . . ?
Pd2 N11A C12A C13A -174.3(12) . . . . ?
N11A C12A C13A C14A 2(2) . . . . ?
C12A C13A C14A C15A -2(2) . . . . ?
C12A C13A C14A C17A 175.2(16) . . . . ?
C17A C14A C15A C16A -173.2(19) . . . . ?
C13A C14A C15A C16A 3(3) . . . . ?
C14A C15A C16A N11A -5(3) . . . . ?
C12A N11A C16A C15A 4(3) . . . . ?
Pd2 N11A C16A C15A 176.0(15) . . . . ?
C15A C14A C17A C18A 69(71) . . . . ?
C13A C14A C17A C18A -108(71) . . . . ?
C14A C17A C18A C19A -52(100) . . . . ?
C17A C18A C19A C24A -11(51) . . . . ?
C17A C18A C19A C20A 158(49) . . . . ?
C24A C19A C20A C21A -11(4) . . . . ?
C18A C19A C20A C21A -179(2) . . . . ?
C19A C20A C21A C22A 6(4) . . . . ?
C20A C21A C22A O25A 178(3) . . . . ?
C20A C21A C22A C23A 0(4) . . . . ?
C21A C22A C23A C24A -2(3) . . . . ?
O25A C22A C23A C24A -180.0(18) . . . . ?
C21A C22A C23A C30A 176(2) . . . . ?
O25A C22A C23A C30A -2(2) . . . . ?
C30A C23A C24A C19A -179(2) . . . . ?
C22A C23A C24A C19A -2(3) . . . . ?
C20A C19A C24A C23A 9(4) . . . . ?
C18A C19A C24A C23A 176.7(19) . . . . ?
C21A C22A O25A C29A -175(3) . . . . ?
C23A C22A O25A C29A 3(2) . . . . ?
C32A C26A C27A C28A -179.4(16) . . . . ?
C31A C26A C27A C28A -1(2) . . . . ?
C26A C27A C28A C29A 0(3) . . . . ?
C22A O25A C29A C28A -178(2) . . . . ?
C22A O25A C29A C30A -3(2) . . . . ?
C27A C28A C29A O25A 177.8(18) . . . . ?
C27A C28A C29A C30A 3(3) . . . . ?
C24A C23A C30A C31A 0(4) . . . . ?
C22A C23A C30A C31A -177(2) . . . . ?
C24A C23A C30A C29A 178(2) . . . . ?
C22A C23A C30A C29A 0(2) . . . . ?
O25A C29A C30A C31A 179.3(16) . . . . ?
C28A C29A C30A C31A -5(3) . . . . ?
O25A C29A C30A C23A 2(2) . . . . ?
C28A C29A C30A C23A 177.1(18) . . . . ?
C32A C26A C31A C30A 177.2(15) . . . . ?
C27A C26A C31A C30A -1(2) . . . . ?
C23A C30A C31A C26A -179.2(17) . . . . ?
C29A C30A C31A C26A 4(2) . . . . ?
C31A C26A C32A C33A -26(23) . . . . ?
C27A C26A C32A C33A 152(22) . . . . ?
C26A C32A C33A C34A 100(40) . . . . ?
C32A C33A C34A C39A -64(35) . . . . ?
C32A C33A C34A C35A 122(35) . . . . ?
C39A C34A C35A C36A 3(2) . . . . ?
C33A C34A C35A C36A 177.0(13) . . . . ?
C34A C35A C36A N37A -1(2) . . . . ?
C35A C36A N37A C38A 1(2) . . . . ?
C35A C36A N37A Pd1 -174.6(10) . . . . ?
N11F Pd1 N37A C38A -77.4(12) . . . . ?
N37C Pd1 N37A C38A 102.5(13) . . . . ?
N11I Pd1 N37A C38A -134(14) . . . . ?
N11F Pd1 N37A C36A 98.3(12) . . . . ?
N37C Pd1 N37A C36A -81.7(13) . . . . ?
N11I Pd1 N37A C36A 42(15) . . . . ?
C36A N37A C38A C39A -3(2) . . . . ?
Pd1 N37A C38A C39A 172.4(12) . . . . ?
C35A C34A C39A C38A -4(2) . . . . ?
C33A C34A C39A C38A -179.0(14) . . . . ?
N37A C38A C39A C34A 5(2) . . . . ?
N11A Pd2 N11B C12B -97.1(16) . . . . ?
N11E Pd2 N11B C12B 83.3(16) . . . . ?
N11D Pd2 N11B C12B -12(85) . . . . ?
N11A Pd2 N11B C16B 83.6(17) . . . . ?
N11E Pd2 N11B C16B -96.0(17) . . . . ?
N11D Pd2 N11B C16B 169(100) . . . . ?
C16B N11B C12B C13B 3(3) . . . . ?
Pd2 N11B C12B C13B -176.1(15) . . . . ?
N11B C12B C13B C14B -2(3) . . . . ?
C12B C13B C14B C17B -177(2) . . . . ?
C12B C13B C14B C15B 0(3) . . . . ?
C17B C14B C15B C16B 177(2) . . . . ?
C13B C14B C15B C16B 1(3) . . . . ?
C12B N11B C16B C15B -3(3) . . . . ?
Pd2 N11B C16B C15B 176.6(19) . . . . ?
C14B C15B C16B N11B 1(4) . . . . ?
C15B C14B C17B C18B -135(30) . . . . ?
C13B C14B C17B C18B 42(31) . . . . ?
C14B C17B C18B C19B -131(86) . . . . ?
C17B C18B C19B C20B 98(93) . . . . ?
C17B C18B C19B C24B -87(93) . . . . ?
C18B C19B C20B C21B -169(3) . . . . ?
C24B C19B C20B C21B 15(5) . . . . ?
C19B C20B C21B C22B -18(6) . . . . ?
C20B C21B C22B O25B -178(3) . . . . ?
C20B C21B C22B C23B 16(5) . . . . ?
C21B C22B C23B C24B -10(4) . . . . ?
O25B C22B C23B C24B -178(2) . . . . ?
C21B C22B C23B C30B 176(3) . . . . ?
O25B C22B C23B C30B 8(3) . . . . ?
C22B C23B C24B C19B 7(4) . . . . ?
C30B C23B C24B C19B 179(3) . . . . ?
C20B C19B C24B C23B -10(4) . . . . ?
C18B C19B C24B C23B 175(2) . . . . ?
C21B C22B O25B C29B -173(3) . . . . ?
C23B C22B O25B C29B -6(3) . . . . ?
C31B C26B C27B C28B 3(3) . . . . ?
C32B C26B C27B C28B 179(2) . . . . ?
C26B C27B C28B C29B 3(4) . . . . ?
C27B C28B C29B C30B -5(4) . . . . ?
C27B C28B C29B O25B 179(2) . . . . ?
C22B O25B C29B C28B 177(2) . . . . ?
C22B O25B C29B C30B 1(3) . . . . ?
C28B C29B C30B C31B 2(4) . . . . ?
O25B C29B C30B C31B 178(2) . . . . ?
C28B C29B C30B C23B -173(2) . . . . ?
O25B C29B C30B C23B 3(3) . . . . ?
C24B C23B C30B C31B 7(5) . . . . ?
C22B C23B C30B C31B -180(3) . . . . ?
C24B C23B C30B C29B -179(3) . . . . ?
C22B C23B C30B C29B -6(3) . . . . ?
C29B C30B C31B C26B 4(3) . . . . ?
C23B C30B C31B C26B 177(2) . . . . ?
C27B C26B C31B C30B -6(3) . . . . ?
C32B C26B C31B C30B 177.1(18) . . . . ?
C27B C26B C32B C33B -62(23) . . . . ?
C31B C26B C32B C33B 115(23) . . . . ?
C26B C32B C33B C34B -157(17) . . . . ?
C32B C33B C34B C35B -145(21) . . . . ?
C32B C33B C34B C39B 38(22) . . . . ?
C39B C34B C35B C36B 2(2) . . . . ?
C33B C34B C35B C36B -174.9(16) . . . . ?
C34B C35B C36B N37B -2(3) . . . . ?
C35B C36B N37B C38B 1(2) . . . . ?
C35B C36B N37B Pd3 -177.7(14) . . . . ?
N11C Pd3 N37B C36B 78.0(14) . . . . ?
N11H Pd3 N37B C36B -54(13) . . . . ?
N11G Pd3 N37B C36B -98.6(15) . . . . ?
N11C Pd3 N37B C38B -100.2(14) . . . . ?
N11H Pd3 N37B C38B 128(13) . . . . ?
N11G Pd3 N37B C38B 83.2(15) . . . . ?
C36B N37B C38B C39B 0(3) . . . . ?
Pd3 N37B C38B C39B 178.4(16) . . . . ?
N37B C38B C39B C34B 1(3) . . . . ?
C35B C34B C39B C38B -2(2) . . . . ?
C33B C34B C39B C38B 175.5(16) . . . . ?
N37B Pd3 N11C C16C 86.0(17) . . . . ?
N11H Pd3 N11C C16C -96.5(18) . . . . ?
N11G Pd3 N11C C16C -159(10) . . . . ?
N37B Pd3 N11C C12C -92.9(19) . . . . ?
N11H Pd3 N11C C12C 85(2) . . . . ?
N11G Pd3 N11C C12C 22(12) . . . . ?
C16C N11C C12C C13C 4(3) . . . . ?
Pd3 N11C C12C C13C -177.2(15) . . . . ?
N11C C12C C13C C14C 1(3) . . . . ?
C12C C13C C14C C15C -5(3) . . . . ?
C12C C13C C14C C17C 174.4(17) . . . . ?
C13C C14C C15C C16C 6(3) . . . . ?
C17C C14C C15C C16C -174.1(19) . . . . ?
C12C N11C C16C C15C -4(3) . . . . ?
Pd3 N11C C16C C15C 177.4(16) . . . . ?
C14C C15C C16C N11C -1(3) . . . . ?
C15C C14C C17C C18C 20(19) . . . . ?
C13C C14C C17C C18C -160(18) . . . . ?
C14C C17C C18C C19C -54(58) . . . . ?
C17C C18C C19C C24C 28(48) . . . . ?
C17C C18C C19C C20C -148(47) . . . . ?
C18C C19C C20C C21C 178(3) . . . . ?
C24C C19C C20C C21C 3(3) . . . . ?
C19C C20C C21C C22C 0(4) . . . . ?
C20C C21C C22C O25C -175(3) . . . . ?
C20C C21C C22C C23C -3(4) . . . . ?
O25C C22C C23C C24C 176(2) . . . . ?
C21C C22C C23C C24C 3(4) . . . . ?
O25C C22C C23C C30C -6(3) . . . . ?
C21C C22C C23C C30C -179(2) . . . . ?
C30C C23C C24C C19C -177(3) . . . . ?
C22C C23C C24C C19C 0(3) . . . . ?
C18C C19C C24C C23C -179(2) . . . . ?
C20C C19C C24C C23C -3(3) . . . . ?
C21C C22C O25C C29C 179(3) . . . . ?
C23C C22C O25C C29C 6(3) . . . . ?
C32C C26C C27C C28C 168(3) . . . . ?
C31C C26C C27C C28C -8(5) . . . . ?
C26C C27C C28C C29C 11(5) . . . . ?
C27C C28C C29C C30C -9(5) . . . . ?
C27C C28C C29C O25C 168(3) . . . . ?
C22C O25C C29C C28C 178(3) . . . . ?
C22C O25C C29C C30C -5(3) . . . . ?
C28C C29C C30C C31C 4(4) . . . . ?
O25C C29C C30C C31C -173(2) . . . . ?
C28C C29C C30C C23C 178(3) . . . . ?
O25C C29C C30C C23C 1(3) . . . . ?
C24C C23C C30C C31C -7(5) . . . . ?
C22C C23C C30C C31C 175(2) . . . . ?
C24C C23C C30C C29C 180(3) . . . . ?
C22C C23C C30C C29C 3(3) . . . . ?
C29C C30C C31C C26C -1(4) . . . . ?
C23C C30C C31C C26C -173(2) . . . . ?
C32C C26C C31C C30C -173(2) . . . . ?
C27C C26C C31C C30C 2(4) . . . . ?
C27C C26C C32C C33C 167(15) . . . . ?
C31C C26C C32C C33C -18(18) . . . . ?
C26C C32C C33C C34C 103(29) . . . . ?
C32C C33C C34C C39C -82(26) . . . . ?
C32C C33C C34C C35C 104(26) . . . . ?
C39C C34C C35C C36C 3(3) . . . . ?
C33C C34C C35C C36C 178(2) . . . . ?
C34C C35C C36C N37C -4(3) . . . . ?
C35C C36C N37C C38C 2(3) . . . . ?
C35C C36C N37C Pd1 178.6(14) . . . . ?
N11F Pd1 N37C C36C -102(61) . . . . ?
N11I Pd1 N37C C36C -95.8(14) . . . . ?
N37A Pd1 N37C C36C 82.0(15) . . . . ?
N11F Pd1 N37C C38C 74(61) . . . . ?
N11I Pd1 N37C C38C 80.7(14) . . . . ?
N37A Pd1 N37C C38C -101.5(14) . . . . ?
C36C N37C C38C C39C 1(3) . . . . ?
Pd1 N37C C38C C39C -176.0(17) . . . . ?
C35C C34C C39C C38C 0(4) . . . . ?
C33C C34C C39C C38C -175(2) . . . . ?
N37C C38C C39C C34C -2(4) . . . . ?
N11A Pd2 N11D C16D -97.6(15) . . . . ?
N11B Pd2 N11D C16D 177(100) . . . . ?
N11E Pd2 N11D C16D 82.0(15) . . . . ?
N11A Pd2 N11D C12D 81.9(15) . . . . ?
N11B Pd2 N11D C12D -3(85) . . . . ?
N11E Pd2 N11D C12D -98.5(15) . . . . ?
C16D N11D C12D C13D -1(3) . . . . ?
Pd2 N11D C12D C13D 179.8(12) . . . . ?
N11D C12D C13D C14D -1(2) . . . . ?
C12D C13D C14D C15D 3(2) . . . . ?
C12D C13D C14D C17D 177.5(14) . . . . ?
C17D C14D C15D C16D -177.0(15) . . . . ?
C13D C14D C15D C16D -3(3) . . . . ?
C12D N11D C16D C15D 1(3) . . . . ?
Pd2 N11D C16D C15D -179.6(12) . . . . ?
C14D C15D C16D N11D 1(3) . . . . ?
C15D C14D C17D C18D 7(17) . . . . ?
C13D C14D C17D C18D -167(16) . . . . ?
C14D C17D C18D C19D 76(29) . . . . ?
C17D C18D C19D C20D 102(20) . . . . ?
C17D C18D C19D C24D -90(21) . . . . ?
C24D C19D C20D C21D 3(4) . . . . ?
C18D C19D C20D C21D 170(3) . . . . ?
C19D C20D C21D C22D 11(5) . . . . ?
C20D C21D C22D O25D -171(3) . . . . ?
C20D C21D C22D C23D -20(5) . . . . ?
O25D C22D C23D C24D 171(2) . . . . ?
C21D C22D C23D C24D 16(5) . . . . ?
O25D C22D C23D C30D -18(4) . . . . ?
C21D C22D C23D C30D -173(3) . . . . ?
C20D C19D C24D C23D -7(3) . . . . ?
C18D C19D C24D C23D -175.3(18) . . . . ?
C22D C23D C24D C19D -2(4) . . . . ?
C30D C23D C24D C19D -170(2) . . . . ?
C23D C22D O25D C29D 20(4) . . . . ?
C21D C22D O25D C29D 174(3) . . . . ?
C31D C26D C27D C28D 8(5) . . . . ?
C18H C26D C27D C28D -176(3) 3_566 . . . ?
C26D C27D C28D C29D -7(5) . . . . ?
C27D C28D C29D O25D 178(3) . . . . ?
C27D C28D C29D C30D -1(5) . . . . ?
C22D O25D C29D C28D 168(4) . . . . ?
C22D O25D C29D C30D -13(3) . . . . ?
C28D C29D C30D C31D 9(5) . . . . ?
O25D C29D C30D C31D -170(2) . . . . ?
C28D C29D C30D C23D -179(3) . . . . ?
O25D C29D C30D C23D 2(3) . . . . ?
C22D C23D C30D C31D -179(3) . . . . ?
C24D C23D C30D C31D -10(5) . . . . ?
C22D C23D C30D C29D 9(3) . . . . ?
C24D C23D C30D C29D 179(3) . . . . ?
C29D C30D C31D C26D -7(4) . . . . ?
C23D C30D C31D C26D -177(3) . . . . ?
C27D C26D C31D C30D -1(4) . . . . ?
C18H C26D C31D C30D -177(2) 3_566 . . . ?
N11A Pd2 N11E C12E -123(92) . . . . ?
N11B Pd2 N11E C12E -87.8(17) . . . . ?
N11D Pd2 N11E C12E 91.7(17) . . . . ?
N11A Pd2 N11E C16E 61(85) . . . . ?
N11B Pd2 N11E C16E 96.1(16) . . . . ?
N11D Pd2 N11E C16E -84.4(16) . . . . ?
C16E N11E C12E C13E -3(3) . . . . ?
Pd2 N11E C12E C13E -178.6(15) . . . . ?
N11E C12E C13E C14E -1(3) . . . . ?
C12E C13E C14E C15E 3(3) . . . . ?
C12E C13E C14E C17E 178.3(19) . . . . ?
C13E C14E C15E C16E -2(4) . . . . ?
C17E C14E C15E C16E -177(2) . . . . ?
C12E N11E C16E C15E 4(4) . . . . ?
Pd2 N11E C16E C15E -180(2) . . . . ?
C14E C15E C16E N11E -2(4) . . . . ?
C15E C14E C17E C18E 42(90) . . . . ?
C13E C14E C17E C18E -133(89) . . . . ?
C14E C17E C18E C19E -141(76) . . . . ?
C17E C18E C19E C24E 96(27) . . . . ?
C17E C18E C19E C20E -81(27) . . . . ?
C24E C19E C20E C21E 4(4) . . . . ?
C18E C19E C20E C21E -180(2) . . . . ?
C19E C20E C21E C22E -7(4) . . . . ?
C20E C21E C22E O25E 177(3) . . . . ?
C20E C21E C22E C23E 11(4) . . . . ?
O25E C22E C23E C24E -180(3) . . . . ?
C21E C22E C23E C24E -12(5) . . . . ?
O25E C22E C23E C30E 4(4) . . . . ?
C21E C22E C23E C30E 172(3) . . . . ?
C22E C23E C24E C19E 9(4) . . . . ?
C30E C23E C24E C19E -177(3) . . . . ?
C20E C19E C24E C23E -5(4) . . . . ?
C18E C19E C24E C23E 179(2) . . . . ?
C21E C22E O25E C29E -167(3) . . . . ?
C23E C22E O25E C29E 0(3) . . . . ?
C18I C26E C27E C28E -175(4) 3_566 . . . ?
C31E C26E C27E C28E -2(6) . . . . ?
C26E C27E C28E C29E 4(6) . . . . ?
C27E C28E C29E C30E 7(6) . . . . ?
C27E C28E C29E O25E 177(3) . . . . ?
C22E O25E C29E C28E -176(4) . . . . ?
C22E O25E C29E C30E -5(4) . . . . ?
C28E C29E C30E C31E -20(6) . . . . ?
O25E C29E C30E C31E 170(3) . . . . ?
C28E C29E C30E C23E 179(4) . . . . ?
O25E C29E C30E C23E 8(4) . . . . ?
C24E C23E C30E C31E 19(6) . . . . ?
C22E C23E C30E C31E -166(3) . . . . ?
C24E C23E C30E C29E 178(4) . . . . ?
C22E C23E C30E C29E -7(4) . . . . ?
C29E C30E C31E C26E 19(5) . . . . ?
C23E C30E C31E C26E 176(3) . . . . ?
C18I C26E C31E C30E 162(4) 3_566 . . . ?
C27E C26E C31E C30E -9(5) . . . . ?
N37C Pd1 N11F C12F 110(61) . . . . ?
N11I Pd1 N11F C12F 103.0(15) . . . . ?
N37A Pd1 N11F C12F -74.8(15) . . . . ?
N37C Pd1 N11F C16F -80(61) . . . . ?
N11I Pd1 N11F C16F -86.5(13) . . . . ?
N37A Pd1 N11F C16F 95.7(13) . . . . ?
C16F N11F C12F C13F 0(3) . . . . ?
Pd1 N11F C12F C13F 171.8(17) . . . . ?
N11F C12F C13F C14F 1(3) . . . . ?
C12F C13F C14F C15F 0(3) . . . . ?
C12F C13F C14F C17F 177.7(16) . . . . ?
C13F C14F C15F C16F -1(3) . . . . ?
C17F C14F C15F C16F -178.7(15) . . . . ?
C14F C15F C16F N11F 1(3) . . . . ?
C12F N11F C16F C15F -1(2) . . . . ?
Pd1 N11F C16F C15F -173.0(12) . . . . ?
C15F C14F C17F C18F -143(20) . . . . ?
C13F C14F C17F C18F 39(21) . . . . ?
C14F C17F C18F C19F -10(36) . . . . ?
C17F C18F C19F C20F -14(20) . . . . ?
C17F C18F C19F C24F 168(18) . . . . ?
C18F C19F C20F C21F -177.9(19) . . . . ?
C24F C19F C20F C21F 0(3) . . . . ?
C19F C20F C21F C22F 3(3) . . . . ?
C20F C21F C22F O25F -177.6(19) . . . . ?
C20F C21F C22F C23F -4(3) . . . . ?
C21F C22F C23F C24F 1(3) . . . . ?
O25F C22F C23F C24F 175.1(18) . . . . ?
C21F C22F C23F C30F -177(2) . . . . ?
O25F C22F C23F C30F -3(2) . . . . ?
C22F C23F C24F C19F 3(3) . . . . ?
C30F C23F C24F C19F -179(2) . . . . ?
C18F C19F C24F C23F 174.7(18) . . . . ?
C20F C19F C24F C23F -3(3) . . . . ?
C21F C22F O25F C29F 176(2) . . . . ?
C23F C22F O25F C29F 1(3) . . . . ?
C31F C26F C27F C28F 6(5) . . . . ?
C18G C26F C27F C28F -177(3) 3_566 . . . ?
C26F C27F C28F C29F -4(5) . . . . ?
C27F C28F C29F C30F -2(5) . . . . ?
C27F C28F C29F O25F -174(3) . . . . ?
C22F O25F C29F C28F 175(3) . . . . ?
C22F O25F C29F C30F 2(3) . . . . ?
C28F C29F C30F C31F 7(5) . . . . ?
O25F C29F C30F C31F 180(2) . . . . ?
C28F C29F C30F C23F -176(3) . . . . ?
O25F C29F C30F C23F -4(3) . . . . ?
C24F C23F C30F C31F 2(4) . . . . ?
C22F C23F C30F C31F 180(3) . . . . ?
C24F C23F C30F C29F -174(3) . . . . ?
C22F C23F C30F C29F 4(3) . . . . ?
C29F C30F C31F C26F -6(3) . . . . ?
C23F C30F C31F C26F 179(2) . . . . ?
C27F C26F C31F C30F 0(4) . . . . ?
C18G C26F C31F C30F -178(2) 3_566 . . . ?
N37B Pd3 N11G C16G -89.4(15) . . . . ?
N11C Pd3 N11G C16G 156(10) . . . . ?
N11H Pd3 N11G C16G 93.1(17) . . . . ?
N37B Pd3 N11G C12G 93.7(15) . . . . ?
N11C Pd3 N11G C12G -21(11) . . . . ?
N11H Pd3 N11G C12G -83.8(16) . . . . ?
C16G N11G C12G C13G 0(3) . . . . ?
Pd3 N11G C12G C13G 176.7(14) . . . . ?
N11G C12G C13G C14G -1(3) . . . . ?
C12G C13G C14G C17G -178(2) . . . . ?
C12G C13G C14G C15G 1(3) . . . . ?
C13G C14G C15G C16G 1(4) . . . . ?
C17G C14G C15G C16G -180(2) . . . . ?
C14G C15G C16G N11G -3(4) . . . . ?
C12G N11G C16G C15G 3(3) . . . . ?
Pd3 N11G C16G C15G -174(2) . . . . ?
C13G C14G C17G C18G 134(14) . . . . ?
C15G C14G C17G C18G -45(15) . . . . ?
C14G C17G C18G C26F -112(18) . . . 3_566 ?
N37B Pd3 N11H C12H 49(13) . . . . ?
N11C Pd3 N11H C12H -84(2) . . . . ?
N11G Pd3 N11H C12H 93(2) . . . . ?
N37B Pd3 N11H C16H -130(13) . . . . ?
N11C Pd3 N11H C16H 97.2(16) . . . . ?
N11G Pd3 N11H C16H -86.1(16) . . . . ?
C16H N11H C12H C13H 3(3) . . . . ?
Pd3 N11H C12H C13H -175.9(16) . . . . ?
N11H C12H C13H C14H -4(3) . . . . ?
C12H C13H C14H C17H -179.9(19) . . . . ?
C12H C13H C14H C15H 4(3) . . . . ?
C13H C14H C15H C16H -3(4) . . . . ?
C17H C14H C15H C16H -179(2) . . . . ?
C14H C15H C16H N11H 2(4) . . . . ?
C12H N11H C16H C15H -2(3) . . . . ?
Pd3 N11H C16H C15H 177(2) . . . . ?
C13H C14H C17H C18H 174(13) . . . . ?
C15H C14H C17H C18H -10(15) . . . . ?
C14H C17H C18H C26D -159(17) . . . 3_566 ?
N11F Pd1 N11I C16I 88.9(16) . . . . ?
N37C Pd1 N11I C16I -91.0(16) . . . . ?
N37A Pd1 N11I C16I 145(14) . . . . ?
N11F Pd1 N11I C12I -91.4(14) . . . . ?
N37C Pd1 N11I C12I 88.7(15) . . . . ?
N37A Pd1 N11I C12I -35(15) . . . . ?
C16I N11I C12I C13I 0(3) . . . . ?
Pd1 N11I C12I C13I -179.4(13) . . . . ?
N11I C12I C13I C14I -7(3) . . . . ?
C12I C13I C14I C15I 9(4) . . . . ?
C12I C13I C14I C17I -167(2) . . . . ?
C13I C14I C15I C16I -3(4) . . . . ?
C17I C14I C15I C16I 172(2) . . . . ?
C12I N11I C16I C15I 5(3) . . . . ?
Pd1 N11I C16I C15I -175.4(16) . . . . ?
C14I C15I C16I N11I -3(3) . . . . ?
C13I C14I C17I C18I 29(26) . . . . ?
C15I C14I C17I C18I -147(24) . . . . ?
C14I C17I C18I C26E -178(100) . . . 3_566 ?
O412 S411 C415 F417 -175(2) . . . . ?
O413 S411 C415 F417 -46(2) . . . . ?
O414 S411 C415 F417 68(2) . . . . ?
O412 S411 C415 F418 -60(2) . . . . ?
O413 S411 C415 F418 68(2) . . . . ?
O414 S411 C415 F418 -178(2) . . . . ?
O412 S411 C415 F416 59(3) . . . . ?
O413 S411 C415 F416 -173(2) . . . . ?
O414 S411 C415 F416 -59(2) . . . . ?
O421 S420 C425 F427 90(3) . . . . ?
O422 S420 C425 F427 -55(3) . . . . ?
O423 S420 C425 F427 -170(3) . . . . ?
O421 S420 C425 F428 -156(2) . . . . ?
O422 S420 C425 F428 59(3) . . . . ?
O423 S420 C425 F428 -56(2) . . . . ?
O421 S420 C425 F426 -40(3) . . . . ?
O422 S420 C425 F426 175(2) . . . . ?
O423 S420 C425 F426 61(3) . . . . ?
