#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/53/1505348.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_1505348
loop_
_publ_author_name
'Yu, Shu-Yan'
'Jiao, Qing'
'Li, Sheng-Hui'
'Huang, Hai-Ping'
'Li, Yi-Zhi'
'Pan, Yuan-Jiang'
'Sei, Yoshihisa'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Self-assembly of tripyrazolate-linked macrotricyclic M(12)L(4) cages with
 dimetallic clips.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1379
_journal_page_last               1382
_journal_paper_doi               10.1021/ol070286d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C216 H244 F72 N48 O20 P12 Pd12'
_chemical_formula_weight         6849.03
_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                104.509(6)
_cell_angle_beta                 104.619(6)
_cell_angle_gamma                94.833(6)
_cell_formula_units_Z            1
_cell_length_a                   20.9886(18)
_cell_length_b                   22.092(3)
_cell_length_c                   22.856(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9804(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77686
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1795
_refine_ls_number_reflns         42722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                29564
_reflns_number_total             42722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070286dsi20070213_031005.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1505348
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
Pd1 Pd 0.319834(13) 0.345227(12) 0.401766(13) 0.05267(6) Uani 1 1 d .
Pd2 Pd 0.231479(13) 0.263331(10) 0.457887(13) 0.04907(6) Uani 1 1 d .
Pd3 Pd -0.214089(12) 0.104185(10) 0.161392(11) 0.04275(5) Uani 1 1 d .
Pd4 Pd -0.299359(13) 0.172300(11) 0.068382(11) 0.04872(6) Uani 1 1 d .
Pd5 Pd 0.091348(14) 0.765765(11) 0.367097(14) 0.05495(7) Uani 1 1 d .
Pd6 Pd 0.205137(16) 0.696634(12) 0.321729(14) 0.05899(7) Uani 1 1 d .
P1 P 0.14344(5) 0.32077(4) 0.91562(4) 0.05139(19) Uani 1 1 d .
F1 F 0.16193(9) 0.35466(9) 0.99107(9) 0.0549(4) Uani 1 1 d .
F2 F 0.12712(10) 0.28836(10) 0.84015(9) 0.0688(6) Uani 1 1 d .
F3 F 0.19637(10) 0.27228(10) 0.92802(11) 0.0662(5) Uani 1 1 d .
F4 F 0.08812(10) 0.26481(10) 0.91613(10) 0.0651(5) Uani 1 1 d .
F5 F 0.08551(10) 0.36356(10) 0.89708(10) 0.0653(5) Uani 1 1 d .
F6 F 0.19887(10) 0.37219(10) 0.90839(10) 0.0672(6) Uani 1 1 d .
P2 P 0.46396(4) 0.22613(4) 0.79426(4) 0.04861(18) Uani 1 1 d .
F7 F 0.44274(9) 0.28242(8) 0.84425(9) 0.0521(4) Uani 1 1 d .
F8 F 0.47813(7) 0.16568(8) 0.74450(8) 0.0509(5) Uani 1 1 d .
F9 F 0.45939(9) 0.17921(10) 0.83692(8) 0.0584(5) Uani 1 1 d .
F10 F 0.39231(9) 0.18112(8) 0.76444(10) 0.0598(5) Uani 1 1 d .
F11 F 0.46157(11) 0.27084(12) 0.74645(11) 0.0826(7) Uani 1 1 d .
F12 F 0.54395(12) 0.25049(12) 0.82542(11) 0.0799(6) Uani 1 1 d .
P3 P 0.38364(5) 0.12045(4) 0.34975(4) 0.05146(19) Uani 1 1 d .
F13 F 0.34617(10) 0.07837(10) 0.38598(11) 0.0673(5) Uani 1 1 d .
F14 F 0.43750(10) 0.16551(9) 0.32841(10) 0.0607(5) Uani 1 1 d .
F15 F 0.42023(10) 0.05679(10) 0.32202(10) 0.0651(5) Uani 1 1 d .
F16 F 0.43875(9) 0.13542(10) 0.42024(9) 0.0634(5) Uani 1 1 d .
F17 F 0.35050(10) 0.18410(10) 0.37697(9) 0.0602(5) Uani 1 1 d .
F18 F 0.32709(11) 0.10405(9) 0.28519(9) 0.0627(5) Uani 1 1 d .
P4 P 0.90428(4) 0.84343(4) 0.44655(4) 0.04759(18) Uani 1 1 d .
F19 F 0.82752(8) 0.85488(8) 0.42629(8) 0.0426(4) Uani 1 1 d .
F20 F 0.98080(7) 0.82943(8) 0.46669(8) 0.0411(4) Uani 1 1 d .
F21 F 0.91469(9) 0.87515(12) 0.52145(9) 0.0699(6) Uani 1 1 d .
F22 F 0.88022(9) 0.77211(8) 0.44773(10) 0.0557(5) Uani 1 1 d .
F23 F 0.90594(8) 0.82025(8) 0.37642(7) 0.0467(4) Uani 1 1 d .
F24 F 0.93229(8) 0.90910(7) 0.43858(8) 0.0456(4) Uani 1 1 d .
P5 P 0.73912(5) 0.49379(4) 0.20624(4) 0.05216(19) Uani 1 1 d .
F25 F 0.75955(10) 0.43733(8) 0.15577(10) 0.0618(5) Uani 1 1 d .
F26 F 0.72497(10) 0.55415(9) 0.25589(9) 0.0632(5) Uani 1 1 d .
F27 F 0.74343(10) 0.54061(10) 0.16347(10) 0.0668(5) Uani 1 1 d .
F28 F 0.81084(11) 0.53897(11) 0.23575(10) 0.0737(6) Uani 1 1 d .
F29 F 0.74180(10) 0.44916(8) 0.25408(10) 0.0597(5) Uani 1 1 d .
F30 F 0.65929(10) 0.46955(10) 0.17549(10) 0.0660(5) Uani 1 1 d .
P6 P 0.09581(5) 0.13286(4) 0.11399(4) 0.05085(19) Uani 1 1 d .
F31 F 0.03374(9) 0.12297(10) 0.05542(9) 0.0580(5) Uani 1 1 d .
F32 F 0.15690(10) 0.14464(9) 0.18041(8) 0.0621(6) Uani 1 1 d .
F33 F 0.04538(10) 0.08919(9) 0.14011(9) 0.0587(5) Uani 1 1 d .
F34 F 0.11801(11) 0.07031(10) 0.07802(11) 0.0707(6) Uani 1 1 d .
F35 F 0.14175(9) 0.17157(9) 0.08697(9) 0.0585(5) Uani 1 1 d .
F36 F 0.06850(10) 0.19486(10) 0.14910(10) 0.0653(5) Uani 1 1 d .
N1 N 0.32277(13) 0.31094(12) 0.31315(12) 0.0468(6) Uani 1 1 d .
N2 N 0.41736(13) 0.33869(12) 0.42032(12) 0.0488(6) Uani 1 1 d .
N3 N 0.27922(13) 0.20541(12) 0.50575(12) 0.0462(6) Uani 1 1 d .
N4 N 0.18366(13) 0.17946(12) 0.40035(12) 0.0474(6) Uani 1 1 d .
N5 N -0.16800(13) 0.03686(12) 0.12118(12) 0.0462(6) Uani 1 1 d .
N6 N -0.26726(13) 0.02888(12) 0.17136(12) 0.0453(5) Uani 1 1 d .
N7 N -0.39719(13) 0.12996(12) 0.03157(12) 0.0476(6) Uani 1 1 d .
N8 N -0.30033(13) 0.14135(12) -0.02166(12) 0.0493(6) Uani 1 1 d .
N9 N 0.03472(13) 0.81935(12) 0.32107(13) 0.0503(6) Uani 1 1 d .
N10 N 0.11838(12) 0.85044(12) 0.43346(12) 0.0453(5) Uani 1 1 d .
N11 N 0.30594(13) 0.72934(12) 0.36131(12) 0.0462(6) Uani 1 1 d .
N12 N 0.23182(13) 0.70830(12) 0.24475(12) 0.0468(6) Uani 1 1 d .
N13 N 0.22075(12) 0.34898(12) 0.37846(12) 0.0458(6) Uani 1 1 d .
N14 N 0.18641(13) 0.31808(12) 0.41195(12) 0.0466(6) Uani 1 1 d .
N15 N 0.28318(13) 0.34485(11) 0.51576(12) 0.0458(6) Uani 1 1 d .
N16 N 0.32133(13) 0.38234(12) 0.49388(12) 0.0470(6) Uani 1 1 d .
N17 N -0.16465(13) 0.17717(12) 0.14690(12) 0.0475(6) Uani 1 1 d .
N18 N -0.20188(13) 0.20558(12) 0.10292(12) 0.0482(6) Uani 1 1 d .
N19 N -0.30398(13) 0.19652(12) 0.15643(12) 0.0460(6) Uani 1 1 d .
N20 N -0.26111(13) 0.17063(12) 0.19881(12) 0.0456(6) Uani 1 1 d .
N21 N 0.06177(12) 0.68729(12) 0.29969(12) 0.0456(6) Uani 1 1 d .
N22 N 0.11128(13) 0.65668(12) 0.27695(12) 0.0461(6) Uani 1 1 d .
N23 N 0.18948(12) 0.68621(13) 0.40088(11) 0.0468(6) Uani 1 1 d .
N24 N 0.13599(13) 0.71436(12) 0.41832(12) 0.0469(6) Uani 1 1 d .
C1 C 0.27026(15) 0.29857(14) 0.25839(14) 0.0462(7) Uani 1 1 d .
H1 H 0.2287 0.3089 0.2605 0.055 Uiso 1 1 calc R
C2 C 0.28047(16) 0.27069(15) 0.20046(15) 0.0492(7) Uani 1 1 d .
H2 H 0.2456 0.2624 0.1637 0.059 Uiso 1 1 calc R
C3 C 0.34287(16) 0.25509(14) 0.19739(15) 0.0482(7) Uani 1 1 d .
H3 H 0.3494 0.2364 0.1586 0.058 Uiso 1 1 calc R
C4 C 0.39504(16) 0.26740(14) 0.25195(15) 0.0484(7) Uani 1 1 d .
H4 H 0.4367 0.2574 0.2499 0.058 Uiso 1 1 calc R
C5 C 0.38454(15) 0.29476(15) 0.30967(15) 0.0477(7) Uani 1 1 d .
C6 C 0.43689(15) 0.31122(14) 0.36723(14) 0.0460(7) Uani 1 1 d .
C7 C 0.50286(15) 0.30577(15) 0.37109(14) 0.0469(7) Uani 1 1 d .
H7 H 0.5150 0.2867 0.3352 0.056 Uiso 1 1 calc R
C8 C 0.55111(17) 0.32922(15) 0.42940(15) 0.0517(7) Uani 1 1 d .
H8 H 0.5956 0.3259 0.4325 0.062 Uiso 1 1 calc R
C9 C 0.53243(15) 0.35753(15) 0.48298(15) 0.0473(7) Uani 1 1 d .
H9 H 0.5643 0.3732 0.5219 0.057 Uiso 1 1 calc R
C10 C 0.46521(15) 0.36205(14) 0.47747(15) 0.0464(7) Uani 1 1 d .
H10 H 0.4526 0.3812 0.5131 0.056 Uiso 1 1 calc R
C11 C 0.32765(16) 0.22640(15) 0.56305(15) 0.0496(7) Uani 1 1 d .
H11 H 0.3416 0.2696 0.5821 0.060 Uiso 1 1 calc R
C12 C 0.35575(16) 0.18219(15) 0.59244(15) 0.0493(7) Uani 1 1 d .
H12 H 0.3886 0.1962 0.6309 0.059 Uiso 1 1 calc R
C13 C 0.33487(15) 0.11838(14) 0.56464(15) 0.0458(7) Uani 1 1 d .
H13 H 0.3535 0.0892 0.5841 0.055 Uiso 1 1 calc R
C14 C 0.28547(16) 0.09781(15) 0.50707(15) 0.0492(7) Uani 1 1 d .
H14 H 0.2711 0.0547 0.4882 0.059 Uiso 1 1 calc R
C15 C 0.25742(15) 0.14135(15) 0.47757(15) 0.0480(7) Uani 1 1 d .
C16 C 0.20269(16) 0.12611(15) 0.41746(15) 0.0491(7) Uani 1 1 d .
C17 C 0.17484(15) 0.06626(15) 0.37700(14) 0.0481(7) Uani 1 1 d .
H17 H 0.1884 0.0306 0.3878 0.058 Uiso 1 1 calc R
C18 C 0.12655(16) 0.05941(15) 0.32015(15) 0.0475(7) Uani 1 1 d .
H18 H 0.1075 0.0193 0.2933 0.057 Uiso 1 1 calc R
C19 C 0.10697(17) 0.11361(15) 0.30384(16) 0.0500(7) Uani 1 1 d .
H19 H 0.0747 0.1097 0.2662 0.060 Uiso 1 1 calc R
C20 C 0.13618(15) 0.17294(15) 0.34428(14) 0.0461(7) Uani 1 1 d .
H20 H 0.1235 0.2089 0.3334 0.055 Uiso 1 1 calc R
C21 C -0.11665(15) 0.04542(14) 0.09409(14) 0.0442(6) Uani 1 1 d .
H21 H -0.1027 0.0851 0.0906 0.053 Uiso 1 1 calc R
C22 C -0.08638(15) -0.00602(14) 0.07222(14) 0.0460(7) Uani 1 1 d .
H22 H -0.0521 -0.0009 0.0540 0.055 Uiso 1 1 calc R
C23 C -0.10755(15) -0.06483(15) 0.07784(14) 0.0471(7) Uani 1 1 d .
H23 H -0.0869 -0.0990 0.0638 0.057 Uiso 1 1 calc R
C24 C -0.15893(16) -0.07340(14) 0.10409(14) 0.0456(6) Uani 1 1 d .
H24 H -0.1731 -0.1132 0.1073 0.055 Uiso 1 1 calc R
C25 C -0.18969(15) -0.02154(14) 0.12603(14) 0.0440(6) Uani 1 1 d .
C26 C -0.24171(16) -0.02684(14) 0.15307(14) 0.0470(7) Uani 1 1 d .
C27 C -0.27483(16) -0.08409(15) 0.15428(14) 0.0478(7) Uani 1 1 d .
H27 H -0.2582 -0.1215 0.1419 0.057 Uiso 1 1 calc R
C28 C -0.33235(16) -0.08529(16) 0.17388(15) 0.0505(7) Uani 1 1 d .
H28 H -0.3543 -0.1232 0.1748 0.061 Uiso 1 1 calc R
C29 C -0.35680(16) -0.02861(15) 0.19224(15) 0.0491(7) Uani 1 1 d .
H29 H -0.3952 -0.0290 0.2055 0.059 Uiso 1 1 calc R
C30 C -0.32422(15) 0.02833(14) 0.19087(14) 0.0459(7) Uani 1 1 d .
H30 H -0.3408 0.0658 0.2030 0.055 Uiso 1 1 calc R
C31 C -0.44333(15) 0.12509(15) 0.06577(15) 0.0497(7) Uani 1 1 d .
H31 H -0.4308 0.1414 0.1094 0.060 Uiso 1 1 calc R
C32 C -0.50803(15) 0.09544(14) 0.03298(15) 0.0465(7) Uani 1 1 d .
H32 H -0.5387 0.0917 0.0555 0.056 Uiso 1 1 calc R
C33 C -0.52849(15) 0.07143(15) -0.03136(15) 0.0477(7) Uani 1 1 d .
H33 H -0.5723 0.0520 -0.0522 0.057 Uiso 1 1 calc R
C34 C -0.48123(16) 0.07690(14) -0.06537(15) 0.0474(7) Uani 1 1 d .
H34 H -0.4938 0.0605 -0.1090 0.057 Uiso 1 1 calc R
C35 C -0.41663(16) 0.10663(15) -0.03370(14) 0.0478(7) Uani 1 1 d .
C36 C -0.36257(17) 0.11513(16) -0.06150(15) 0.0493(7) Uani 1 1 d .
C37 C -0.37162(16) 0.09389(15) -0.12701(15) 0.0487(7) Uani 1 1 d .
H37 H -0.4137 0.0760 -0.1544 0.058 Uiso 1 1 calc R
C38 C -0.31698(17) 0.09995(14) -0.15017(15) 0.0493(7) Uani 1 1 d .
H38 H -0.3228 0.0866 -0.1934 0.059 Uiso 1 1 calc R
C39 C -0.25425(16) 0.12557(15) -0.10994(14) 0.0481(7) Uani 1 1 d .
H39 H -0.2178 0.1285 -0.1258 0.058 Uiso 1 1 calc R
C40 C -0.24607(16) 0.14699(14) -0.04561(15) 0.0462(7) Uani 1 1 d .
H40 H -0.2041 0.1652 -0.0183 0.055 Uiso 1 1 calc R
C41 C -0.00140(16) 0.80164(14) 0.25797(15) 0.0482(7) Uani 1 1 d .
H41 H -0.0034 0.7607 0.2333 0.058 Uiso 1 1 calc R
C42 C -0.03443(16) 0.84395(15) 0.23120(16) 0.0505(7) Uani 1 1 d .
H42 H -0.0596 0.8315 0.1891 0.061 Uiso 1 1 calc R
C43 C -0.02940(16) 0.90513(15) 0.26811(15) 0.0480(7) Uani 1 1 d .
H43 H -0.0506 0.9340 0.2500 0.058 Uiso 1 1 calc R
C44 C 0.00635(15) 0.92484(14) 0.33146(15) 0.0475(7) Uani 1 1 d .
H44 H 0.0087 0.9661 0.3557 0.057 Uiso 1 1 calc R
C45 C 0.03867(15) 0.88125(15) 0.35791(15) 0.0467(7) Uani 1 1 d .
C46 C 0.08456(15) 0.89763(15) 0.41833(15) 0.0479(7) Uani 1 1 d .
C47 C 0.09483(15) 0.95720(15) 0.46143(14) 0.0459(7) Uani 1 1 d .
H47 H 0.0718 0.9888 0.4506 0.055 Uiso 1 1 calc R
C48 C 0.13926(17) 0.96876(16) 0.51994(16) 0.0516(7) Uani 1 1 d .
H48 H 0.1458 1.0083 0.5490 0.062 Uiso 1 1 calc R
C49 C 0.17463(15) 0.92212(15) 0.53635(15) 0.0474(7) Uani 1 1 d .
H49 H 0.2053 0.9305 0.5758 0.057 Uiso 1 1 calc R
C50 C 0.16354(15) 0.86287(14) 0.49309(14) 0.0456(6) Uani 1 1 d .
H50 H 0.1864 0.8312 0.5040 0.055 Uiso 1 1 calc R
C51 C 0.34213(16) 0.73824(15) 0.42398(16) 0.0510(7) Uani 1 1 d .
H51 H 0.3208 0.7284 0.4523 0.061 Uiso 1 1 calc R
C52 C 0.40988(15) 0.76180(15) 0.44406(15) 0.0470(7) Uani 1 1 d .
H52 H 0.4339 0.7682 0.4859 0.056 Uiso 1 1 calc R
C53 C 0.44156(15) 0.77577(14) 0.40159(15) 0.0473(7) Uani 1 1 d .
H53 H 0.4871 0.7909 0.4150 0.057 Uiso 1 1 calc R
C54 C 0.40595(16) 0.76744(14) 0.33913(15) 0.0467(7) Uani 1 1 d .
H54 H 0.4273 0.7773 0.3109 0.056 Uiso 1 1 calc R
C55 C 0.33782(15) 0.74409(15) 0.31946(15) 0.0470(7) Uani 1 1 d .
C56 C 0.29872(15) 0.73275(15) 0.25682(15) 0.0479(7) Uani 1 1 d .
C57 C 0.32420(16) 0.73687(15) 0.20718(15) 0.0481(7) Uani 1 1 d .
H57 H 0.3690 0.7525 0.2150 0.058 Uiso 1 1 calc R
C58 C 0.28223(15) 0.71733(14) 0.14521(15) 0.0468(7) Uani 1 1 d .
H58 H 0.2991 0.7204 0.1119 0.056 Uiso 1 1 calc R
C59 C 0.21575(16) 0.69346(15) 0.13366(15) 0.0491(7) Uani 1 1 d .
H59 H 0.1878 0.6806 0.0926 0.059 Uiso 1 1 calc R
C60 C 0.19065(16) 0.68875(15) 0.18363(14) 0.0484(7) Uani 1 1 d .
H60 H 0.1461 0.6724 0.1758 0.058 Uiso 1 1 calc R
C61 C 0.12527(16) 0.34088(15) 0.40845(15) 0.0498(7) Uani 1 1 d .
C62 C 0.12044(16) 0.38483(15) 0.37256(15) 0.0484(7) Uani 1 1 d .
C63 C 0.17915(15) 0.38973(14) 0.35315(14) 0.0443(6) Uani 1 1 d .
C64 C 0.07647(16) 0.30670(15) 0.43465(14) 0.0476(7) Uani 1 1 d .
H64A H 0.0423 0.2780 0.4003 0.071 Uiso 1 1 calc R
H64B H 0.0565 0.3374 0.4590 0.071 Uiso 1 1 calc R
H64C H 0.1003 0.2834 0.4609 0.071 Uiso 1 1 calc R
C65 C 0.20378(15) 0.41919(15) 0.30822(15) 0.0478(7) Uani 1 1 d .
H65A H 0.2509 0.4339 0.3251 0.072 Uiso 1 1 calc R
H65B H 0.1810 0.4542 0.3029 0.072 Uiso 1 1 calc R
H65C H 0.1951 0.3881 0.2682 0.072 Uiso 1 1 calc R
C66 C 0.34120(16) 0.44360(14) 0.53283(15) 0.0468(7) Uani 1 1 d .
C67 C 0.31548(15) 0.44403(14) 0.58477(14) 0.0451(6) Uani 1 1 d .
C68 C 0.27921(16) 0.38310(15) 0.57333(15) 0.0482(7) Uani 1 1 d .
C69 C 0.37967(15) 0.49073(14) 0.51171(14) 0.0458(7) Uani 1 1 d .
H69A H 0.3498 0.5158 0.4931 0.069 Uiso 1 1 calc R
H69B H 0.4000 0.4685 0.4812 0.069 Uiso 1 1 calc R
H69C H 0.4136 0.5179 0.5474 0.069 Uiso 1 1 calc R
C70 C 0.24229(15) 0.35648(14) 0.61361(14) 0.0465(7) Uani 1 1 d .
H70A H 0.2659 0.3745 0.6574 0.070 Uiso 1 1 calc R
H70B H 0.2398 0.3113 0.6028 0.070 Uiso 1 1 calc R
H70C H 0.1980 0.3670 0.6059 0.070 Uiso 1 1 calc R
C71 C -0.15765(16) 0.25247(15) 0.09498(14) 0.0472(7) Uani 1 1 d .
C72 C -0.09313(16) 0.25334(15) 0.13358(14) 0.0468(7) Uani 1 1 d .
C73 C -0.09731(16) 0.20624(15) 0.16573(15) 0.0489(7) Uani 1 1 d .
C74 C -0.18666(15) 0.29977(14) 0.06107(15) 0.0460(7) Uani 1 1 d .
H74A H -0.2339 0.2868 0.0431 0.069 Uiso 1 1 calc R
H74B H -0.1663 0.3012 0.0282 0.069 Uiso 1 1 calc R
H74C H -0.1780 0.3410 0.0906 0.069 Uiso 1 1 calc R
C75 C -0.04430(15) 0.18732(15) 0.21200(15) 0.0479(7) Uani 1 1 d .
H75A H -0.0385 0.2144 0.2536 0.072 Uiso 1 1 calc R
H75B H -0.0031 0.1911 0.2012 0.072 Uiso 1 1 calc R
H75C H -0.0572 0.1442 0.2109 0.072 Uiso 1 1 calc R
C76 C -0.27010(16) 0.19369(15) 0.25944(14) 0.0466(7) Uani 1 1 d .
C77 C -0.32012(16) 0.23359(14) 0.25454(14) 0.0461(7) Uani 1 1 d .
C78 C -0.34105(16) 0.23501(14) 0.19039(15) 0.0465(7) Uani 1 1 d .
C79 C -0.23485(15) 0.19043(15) 0.32494(14) 0.0467(7) Uani 1 1 d .
H79B H -0.2644 0.1976 0.3511 0.056 Uiso 1 1 calc R
H79C H -0.1959 0.2223 0.3428 0.056 Uiso 1 1 calc R
H79A H -0.2220 0.1494 0.3224 0.056 Uiso 1 1 calc R
C80 C -0.39203(15) 0.27217(14) 0.16035(14) 0.0446(6) Uani 1 1 d .
H80A H -0.3750 0.3166 0.1765 0.067 Uiso 1 1 calc R
H80B H -0.4331 0.2638 0.1703 0.067 Uiso 1 1 calc R
H80C H -0.3999 0.2593 0.1154 0.067 Uiso 1 1 calc R
C81 C 0.07983(16) 0.59526(15) 0.23688(15) 0.0490(7) Uani 1 1 d .
C82 C 0.01160(16) 0.58838(15) 0.23379(15) 0.0490(7) Uani 1 1 d .
C83 C -0.00023(15) 0.64578(14) 0.27248(15) 0.0462(7) Uani 1 1 d .
C84 C 0.12514(15) 0.55082(14) 0.21475(15) 0.0461(7) Uani 1 1 d .
H84A H 0.1008 0.5086 0.1968 0.069 Uiso 1 1 calc R
H84B H 0.1621 0.5516 0.2499 0.069 Uiso 1 1 calc R
H84C H 0.1414 0.5639 0.1835 0.069 Uiso 1 1 calc R
C85 C -0.06362(15) 0.66285(15) 0.28835(15) 0.0472(7) Uani 1 1 d .
H85A H -0.0546 0.7048 0.3167 0.071 Uiso 1 1 calc R
H85B H -0.0792 0.6332 0.3079 0.071 Uiso 1 1 calc R
H85C H -0.0971 0.6614 0.2504 0.071 Uiso 1 1 calc R
C86 C 0.11940(16) 0.68739(15) 0.46308(15) 0.0471(7) Uani 1 1 d .
C87 C 0.16187(15) 0.64246(14) 0.47366(15) 0.0471(7) Uani 1 1 d .
C88 C 0.20501(16) 0.64166(15) 0.43409(14) 0.0481(7) Uani 1 1 d .
C89 C 0.06571(16) 0.71277(15) 0.49136(14) 0.0471(7) Uani 1 1 d .
H89A H 0.0551 0.6873 0.5171 0.071 Uiso 1 1 calc R
H89B H 0.0265 0.7113 0.4582 0.071 Uiso 1 1 calc R
H89C H 0.0815 0.7557 0.5168 0.071 Uiso 1 1 calc R
C90 C 0.25766(15) 0.59768(14) 0.42558(15) 0.0462(7) Uani 1 1 d .
H90A H 0.2610 0.5894 0.3833 0.069 Uiso 1 1 calc R
H90B H 0.2445 0.5585 0.4335 0.069 Uiso 1 1 calc R
H90C H 0.3001 0.6179 0.4547 0.069 Uiso 1 1 calc R
C91 C 0.03315(15) 0.42070(14) 0.29731(14) 0.0456(7) Uani 1 1 d .
C92 C 0.01725(15) 0.36246(15) 0.25277(15) 0.0469(7) Uani 1 1 d .
H92 H 0.0285 0.3265 0.2644 0.056 Uiso 1 1 calc R
C93 C -0.01602(16) 0.35768(15) 0.18983(15) 0.0477(7) Uani 1 1 d .
C94 C -0.03269(16) 0.41205(14) 0.17325(15) 0.0475(7) Uani 1 1 d .
H94 H -0.0554 0.4093 0.1318 0.057 Uiso 1 1 calc R
C95 C -0.01549(16) 0.47013(15) 0.21837(15) 0.0496(7) Uani 1 1 d .
C96 C 0.01673(15) 0.47525(15) 0.28040(15) 0.0479(7) Uani 1 1 d .
H96 H 0.0274 0.5144 0.3106 0.057 Uiso 1 1 calc R
C97 C 0.06620(15) 0.42666(15) 0.36528(14) 0.0476(7) Uani 1 1 d .
H97A H 0.0329 0.4147 0.3848 0.057 Uiso 1 1 calc R
H97B H 0.0858 0.4705 0.3870 0.057 Uiso 1 1 calc R
C98 C -0.02938(15) 0.29368(14) 0.13981(15) 0.0462(7) Uani 1 1 d .
H98A H -0.0308 0.3010 0.0994 0.055 Uiso 1 1 calc R
H98B H 0.0074 0.2708 0.1504 0.055 Uiso 1 1 calc R
C99 C -0.03730(15) 0.52785(14) 0.20251(15) 0.0477(7) Uani 1 1 d .
H99A H -0.0784 0.5339 0.2137 0.057 Uiso 1 1 calc R
H99B H -0.0473 0.5203 0.1572 0.057 Uiso 1 1 calc R
C100 C -0.31339(16) 0.32901(14) 0.34740(15) 0.0470(7) Uani 1 1 d .
C101 C -0.25606(15) 0.33469(15) 0.39467(14) 0.0463(7) Uani 1 1 d .
H101 H -0.2398 0.2986 0.4022 0.056 Uiso 1 1 calc R
C102 C -0.22211(16) 0.39449(15) 0.43146(15) 0.0472(7) Uani 1 1 d .
C103 C -0.24662(15) 0.44889(14) 0.42027(14) 0.0456(7) Uani 1 1 d .
H103 H -0.2243 0.4889 0.4448 0.055 Uiso 1 1 calc R
C104 C -0.30467(16) 0.44225(15) 0.37199(15) 0.0485(7) Uani 1 1 d .
C105 C -0.33841(16) 0.38327(15) 0.33551(14) 0.0466(7) Uani 1 1 d .
H105 H -0.3773 0.3793 0.3034 0.056 Uiso 1 1 calc R
C106 C -0.34942(16) 0.26509(14) 0.30461(14) 0.0469(7) Uani 1 1 d .
H10A H -0.3525 0.2370 0.3306 0.056 Uiso 1 1 calc R
H10B H -0.3946 0.2699 0.2845 0.056 Uiso 1 1 calc R
C107 C -0.15980(16) 0.40118(15) 0.48569(14) 0.0475(7) Uani 1 1 d .
H10C H -0.1225 0.3946 0.4682 0.057 Uiso 1 1 calc R
H10D H -0.1508 0.4444 0.5125 0.057 Uiso 1 1 calc R
C108 C -0.32973(15) 0.50031(14) 0.35882(15) 0.0466(7) Uani 1 1 d .
H10E H -0.3776 0.4902 0.3397 0.056 Uiso 1 1 d R
H10F H -0.3098 0.5117 0.3283 0.056 Uiso 1 1 d R
O1 O 0.7461(2) 0.9460(2) 0.90996(19) 0.0484(10) Uani 0.50 1 d P
H1C H 0.7773 0.9332 0.9333 0.058 Uiso 0.50 1 d PR
H1A H 0.7617 0.9745 0.8982 0.058 Uiso 0.50 1 d PR
O2 O 0.4078(2) 0.22951(19) 0.07768(19) 0.0485(10) Uani 0.50 1 d P
H20G H 0.4370 0.2167 0.0523 0.058 Uiso 0.50 1 d PR
H20H H 0.3667 0.2360 0.0516 0.058 Uiso 0.50 1 d PR
O3 O 0.4126(2) 0.4882(2) 0.0122(2) 0.0540(11) Uani 0.50 1 d P
H3B H 0.4359 0.5118 0.0480 0.065 Uiso 0.50 1 d PR
H3C H 0.4312 0.4941 -0.0153 0.065 Uiso 0.50 1 d PR
O4 O 0.4984(2) 0.5191(2) 0.33681(19) 0.0489(10) Uani 0.50 1 d P
H4B H 0.4957 0.5158 0.2984 0.059 Uiso 0.50 1 d PR
H4A H 0.5098 0.5563 0.3576 0.059 Uiso 0.50 1 d PR
O5 O 0.6000(2) 0.0984(2) 0.4129(2) 0.0486(10) Uani 0.50 1 d P
H5D H 0.5841 0.1086 0.3793 0.058 Uiso 0.50 1 d PR
H5B H 0.6132 0.1317 0.4438 0.058 Uiso 0.50 1 d PR
O6 O 0.4972(2) 0.1650(2) 0.1943(2) 0.0494(10) Uani 0.50 1 d P
H6D H 0.5218 0.1483 0.2194 0.059 Uiso 0.50 1 d PR
H6B H 0.4565 0.1501 0.1878 0.059 Uiso 0.50 1 d PR
O7 O 0.9574(2) 0.1563(2) 0.37736(18) 0.0458(9) Uani 0.50 1 d P
H7D H 0.9165 0.1571 0.3611 0.055 Uiso 0.50 1 d PR
H7C H 0.9652 0.1186 0.3670 0.055 Uiso 0.50 1 d PR
O8 O 0.8833(2) 0.30520(19) 0.31948(19) 0.0480(10) Uani 0.50 1 d P
H8D H 0.8986 0.2745 0.3313 0.058 Uiso 0.50 1 d PR
H8A H 0.9153 0.3348 0.3264 0.058 Uiso 0.50 1 d PR
O9 O 0.2571(2) 0.0513(2) 0.6637(2) 0.0506(10) Uani 0.50 1 d P
H9D H 0.2883 0.0812 0.6868 0.061 Uiso 0.50 1 d PR
H9A H 0.2220 0.0560 0.6754 0.061 Uiso 0.50 1 d PR
O10 O 0.9424(2) 0.5184(2) 0.4421(2) 0.0505(10) Uani 0.50 1 d P
H10K H 0.9253 0.5443 0.4232 0.061 Uiso 0.50 1 d PR
H10G H 0.9728 0.5386 0.4754 0.061 Uiso 0.50 1 d PR
O11 O 0.3254(2) 0.4681(2) 0.1135(2) 0.0496(10) Uani 0.50 1 d P
H11D H 0.3557 0.4929 0.1444 0.059 Uiso 0.50 1 d PR
H11C H 0.3422 0.4381 0.0947 0.059 Uiso 0.50 1 d PR
O12 O 0.0620(2) 0.88169(19) 0.1062(2) 0.0476(9) Uani 0.50 1 d P
H12A H 0.0204 0.8833 0.0956 0.057 Uiso 0.50 1 d PR
H12C H 0.0803 0.8968 0.0826 0.057 Uiso 0.50 1 d PR
O13 O 0.2370(2) 0.90056(19) 0.31230(19) 0.0441(9) Uani 0.50 1 d P
H13A H 0.2468 0.9390 0.3343 0.053 Uiso 0.50 1 d PR
H13C H 0.2718 0.8876 0.3045 0.053 Uiso 0.50 1 d PR
O14 O 0.43825(10) 0.96508(10) 0.39074(10) 0.0480(5) Uani 1 1 d .
H14B H 0.4598 0.9442 0.3680 0.058 Uiso 1 1 d R
H14C H 0.4463 1.0041 0.3931 0.058 Uiso 1 1 d R
O15 O 0.5433(2) 0.9641(2) 0.3531(2) 0.0494(10) Uani 0.50 1 d P
H15A H 0.5771 0.9826 0.3840 0.059 Uiso 0.50 1 d PR
H15C H 0.5395 0.9832 0.3247 0.059 Uiso 0.50 1 d PR
O16 O 0.49669(11) 0.97873(10) 0.24420(10) 0.0497(5) Uani 1 1 d .
H16D H 0.5122 0.9736 0.2805 0.060 Uiso 1 1 d R
H16C H 0.4817 1.0136 0.2480 0.060 Uiso 1 1 d R
O17 O 0.7832(2) 0.7826(2) 0.1996(2) 0.0536(11) Uani 0.50 1 d P
H17D H 0.7521 0.8039 0.2044 0.064 Uiso 0.50 1 d PR
H17B H 0.8201 0.8032 0.2248 0.064 Uiso 0.50 1 d PR
O18 O 0.6563(2) 0.2937(2) 0.9780(2) 0.0533(10) Uani 0.50 1 d P
H18B H 0.6630 0.3218 1.0129 0.064 Uiso 0.50 1 d PR
H18C H 0.6169 0.2734 0.9672 0.064 Uiso 0.50 1 d PR
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'
Pd Pd -0.9988 1.0072 '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'
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 Pd1 N2 82.04(10) . .
N1 Pd1 N13 95.09(10) . .
N2 Pd1 N13 177.04(10) . .
N1 Pd1 N16 177.35(10) . .
N2 Pd1 N16 95.63(10) . .
N13 Pd1 N16 87.25(10) . .
N1 Pd1 Pd2 119.11(7) . .
N2 Pd1 Pd2 117.21(8) . .
N13 Pd1 Pd2 63.57(7) . .
N16 Pd1 Pd2 63.08(7) . .
N14 Pd2 N15 82.96(11) . .
N14 Pd2 N4 99.28(11) . .
N15 Pd2 N4 177.13(11) . .
N14 Pd2 N3 179.59(11) . .
N15 Pd2 N3 97.20(10) . .
N4 Pd2 N3 80.55(11) . .
N14 Pd2 Pd1 63.31(8) . .
N15 Pd2 Pd1 63.27(7) . .
N4 Pd2 Pd1 116.10(8) . .
N3 Pd2 Pd1 116.42(7) . .
N20 Pd3 N17 82.16(10) . .
N20 Pd3 N5 178.44(11) . .
N17 Pd3 N5 97.55(10) . .
N20 Pd3 N6 98.31(10) . .
N17 Pd3 N6 176.99(10) . .
N5 Pd3 N6 81.90(10) . .
N20 Pd3 Pd4 63.34(7) . .
N17 Pd3 Pd4 63.95(7) . .
N5 Pd3 Pd4 115.15(7) . .
N6 Pd3 Pd4 113.58(7) . .
N19 Pd4 N8 175.11(11) . .
N19 Pd4 N18 87.08(11) . .
N8 Pd4 N18 96.76(11) . .
N19 Pd4 N7 94.28(10) . .
N8 Pd4 N7 81.62(10) . .
N18 Pd4 N7 174.76(10) . .
N19 Pd4 Pd3 63.35(7) . .
N8 Pd4 Pd3 115.72(8) . .
N18 Pd4 Pd3 63.52(7) . .
N7 Pd4 Pd3 112.64(7) . .
N21 Pd5 N24 85.78(11) . .
N21 Pd5 N10 176.15(10) . .
N24 Pd5 N10 98.05(10) . .
N21 Pd5 N9 96.28(11) . .
N24 Pd5 N9 171.51(11) . .
N10 Pd5 N9 79.87(10) . .
N21 Pd5 Pd6 63.54(8) . .
N24 Pd5 Pd6 63.36(7) . .
N10 Pd5 Pd6 118.49(7) . .
N9 Pd5 Pd6 124.89(8) . .
N23 Pd6 N22 88.66(11) . .
N23 Pd6 N12 173.93(10) . .
N22 Pd6 N12 97.06(10) . .
N23 Pd6 N11 94.62(10) . .
N22 Pd6 N11 173.19(11) . .
N12 Pd6 N11 79.48(10) . .
N23 Pd6 Pd5 63.23(7) . .
N22 Pd6 Pd5 62.86(8) . .
N12 Pd6 Pd5 121.32(7) . .
N11 Pd6 Pd5 123.95(7) . .
F6 P1 F2 87.19(10) . .
F6 P1 F4 174.30(12) . .
F2 P1 F4 87.40(11) . .
F6 P1 F1 90.94(10) . .
F2 P1 F1 178.11(11) . .
F4 P1 F1 94.46(11) . .
F6 P1 F3 92.92(12) . .
F2 P1 F3 89.36(13) . .
F4 P1 F3 85.25(11) . .
F1 P1 F3 90.40(12) . .
F6 P1 F5 90.29(12) . .
F2 P1 F5 85.89(12) . .
F4 P1 F5 91.08(12) . .
F1 P1 F5 94.46(11) . .
F3 P1 F5 174.13(13) . .
F9 P2 F10 72.21(10) . .
F9 P2 F8 85.77(11) . .
F10 P2 F8 76.34(10) . .
F9 P2 F12 94.73(12) . .
F10 P2 F12 162.04(12) . .
F8 P2 F12 90.73(11) . .
F9 P2 F7 90.67(11) . .
F10 P2 F7 98.06(11) . .
F8 P2 F7 174.07(11) . .
F12 P2 F7 94.29(12) . .
F9 P2 F11 174.59(12) . .
F10 P2 F11 102.38(11) . .
F8 P2 F11 92.98(14) . .
F12 P2 F11 90.54(13) . .
F7 P2 F11 90.13(13) . .
F18 P3 F13 98.37(12) . .
F18 P3 F16 175.39(12) . .
F13 P3 F16 77.16(11) . .
F18 P3 F17 89.54(12) . .
F13 P3 F17 91.73(10) . .
F16 P3 F17 89.43(12) . .
F18 P3 F14 95.39(11) . .
F13 P3 F14 166.11(12) . .
F16 P3 F14 89.11(10) . .
F17 P3 F14 90.25(10) . .
F18 P3 F15 91.38(11) . .
F13 P3 F15 89.93(10) . .
F16 P3 F15 89.79(11) . .
F17 P3 F15 177.97(11) . .
F14 P3 F15 87.85(10) . .
F23 P4 F24 81.00(10) . .
F23 P4 F19 92.70(9) . .
F24 P4 F19 93.05(9) . .
F23 P4 F22 92.36(11) . .
F24 P4 F22 172.51(11) . .
F19 P4 F22 90.72(10) . .
F23 P4 F21 170.14(11) . .
F24 P4 F21 91.39(12) . .
F19 P4 F21 93.97(10) . .
F22 P4 F21 94.81(12) . .
F23 P4 F20 87.14(9) . .
F24 P4 F20 88.79(9) . .
F19 P4 F20 178.11(10) . .
F22 P4 F20 87.40(9) . .
F21 P4 F20 86.43(10) . .
F27 P5 F28 72.11(12) . .
F27 P5 F26 85.76(12) . .
F28 P5 F26 76.43(11) . .
F27 P5 F30 94.71(11) . .
F28 P5 F30 161.89(13) . .
F26 P5 F30 90.54(12) . .
F27 P5 F29 174.60(12) . .
F28 P5 F29 102.50(12) . .
F26 P5 F29 93.04(11) . .
F30 P5 F29 90.56(11) . .
F27 P5 F25 90.57(11) . .
F28 P5 F25 98.47(12) . .
F26 P5 F25 174.44(13) . .
F30 P5 F25 93.92(12) . .
F29 P5 F25 90.23(10) . .
F31 P6 F35 92.99(11) . .
F31 P6 F34 89.28(12) . .
F35 P6 F34 87.96(11) . .
F31 P6 F36 88.07(12) . .
F35 P6 F36 94.29(11) . .
F34 P6 F36 176.61(13) . .
F31 P6 F32 174.63(12) . .
F35 P6 F32 91.03(10) . .
F34 P6 F32 94.42(13) . .
F36 P6 F32 88.08(12) . .
F31 P6 F33 85.39(11) . .
F35 P6 F33 177.69(11) . .
F34 P6 F33 90.38(11) . .
F36 P6 F33 87.30(10) . .
F32 P6 F33 90.69(10) . .
C5 N1 C1 119.9(3) . .
C5 N1 Pd1 112.6(2) . .
C1 N1 Pd1 127.3(2) . .
C10 N2 C6 118.9(3) . .
C10 N2 Pd1 127.1(2) . .
C6 N2 Pd1 113.8(2) . .
C11 N3 C15 120.5(3) . .
C11 N3 Pd2 124.6(2) . .
C15 N3 Pd2 114.8(2) . .
C20 N4 C16 120.1(3) . .
C20 N4 Pd2 122.8(2) . .
C16 N4 Pd2 117.0(2) . .
C25 N5 C21 121.0(3) . .
C25 N5 Pd3 112.2(2) . .
C21 N5 Pd3 126.7(2) . .
C30 N6 C26 120.9(3) . .
C30 N6 Pd3 126.9(2) . .
C26 N6 Pd3 112.2(2) . .
C35 N7 C31 120.4(3) . .
C35 N7 Pd4 113.5(2) . .
C31 N7 Pd4 126.1(2) . .
C36 N8 C40 120.3(3) . .
C36 N8 Pd4 113.3(2) . .
C40 N8 Pd4 126.3(2) . .
C41 N9 C45 119.48(19) . .
C41 N9 Pd5 126.54(16) . .
C45 N9 Pd5 113.78(16) . .
C46 N10 C50 118.97(18) . .
C46 N10 Pd5 114.93(15) . .
C50 N10 Pd5 125.92(15) . .
C55 N11 C51 119.74(19) . .
C55 N11 Pd6 113.62(15) . .
C51 N11 Pd6 126.63(15) . .
C60 N12 C56 120.15(19) . .
C60 N12 Pd6 124.89(16) . .
C56 N12 Pd6 114.68(15) . .
N14 N13 C63 108.07(19) . .
N14 N13 Pd1 112.77(18) . .
C63 N13 Pd1 135.67(16) . .
C61 N14 N13 107.38(19) . .
C61 N14 Pd2 133.17(17) . .
N13 N14 Pd2 119.11(18) . .
N16 N15 C68 105.73(19) . .
N16 N15 Pd2 119.19(19) . .
C68 N15 Pd2 133.24(16) . .
N15 N16 C66 113.2(2) . .
N15 N16 Pd1 114.45(18) . .
C66 N16 Pd1 130.46(16) . .
C73 N17 N18 108.3(2) . .
C73 N17 Pd3 135.34(16) . .
N18 N17 Pd3 116.11(18) . .
C71 N18 N17 107.9(2) . .
C71 N18 Pd4 135.85(17) . .
N17 N18 Pd4 116.25(19) . .
N20 N19 C78 107.92(19) . .
N20 N19 Pd4 116.22(18) . .
C78 N19 Pd4 135.86(16) . .
N19 N20 C76 108.6(2) . .
N19 N20 Pd3 116.47(18) . .
C76 N20 Pd3 134.19(16) . .
N22 N21 C83 108.28(19) . .
N22 N21 Pd5 117.66(18) . .
C83 N21 Pd5 133.22(16) . .
N21 N22 C81 107.51(19) . .
N21 N22 Pd6 115.85(18) . .
C81 N22 Pd6 134.45(17) . .
C88 N23 N24 108.26(18) . .
C88 N23 Pd6 132.60(16) . .
N24 N23 Pd6 115.83(18) . .
C86 N24 N23 107.92(19) . .
C86 N24 Pd5 133.39(16) . .
N23 N24 Pd5 117.35(18) . .
C2 C1 N1 119.5(3) . .
C2 C1 H1 120.3 . .
N1 C1 H1 120.3 . .
C1 C2 C3 120.2(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 120.2(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 N1 120.7(3) . .
C4 C5 C6 122.1(3) . .
N1 C5 C6 117.0(3) . .
C7 C6 N2 121.4(3) . .
C7 C6 C5 124.3(3) . .
N2 C6 C5 114.2(3) . .
C6 C7 C8 119.4(3) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 120.0(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.2(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 121.2(3) . .
N2 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
N3 C11 C12 119.7(3) . .
N3 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 119.4(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C15 120.6(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
N3 C15 C14 119.4(3) . .
N3 C15 C16 114.3(3) . .
C14 C15 C16 126.2(3) . .
C17 C16 N4 119.7(3) . .
C17 C16 C15 126.7(3) . .
N4 C16 C15 113.4(3) . .
C16 C17 C18 120.4(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 119.4(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 119.4(3) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
N4 C20 C19 121.0(3) . .
N4 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
N5 C21 C22 119.5(3) . .
N5 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 120.8(3) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 119.6(3) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
N5 C25 C26 118.0(3) . .
N5 C25 C24 119.4(3) . .
C26 C25 C24 122.6(3) . .
C25 C26 N6 115.2(3) . .
C25 C26 C27 124.8(3) . .
N6 C26 C27 119.3(3) . .
C28 C27 C26 120.4(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.2(3) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 120.7(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
N6 C30 C29 119.6(3) . .
N6 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C32 C31 N7 118.4(3) . .
C32 C31 H31 120.8 . .
N7 C31 H31 120.8 . .
C33 C32 C31 122.5(3) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 C33 C34 118.4(3) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C35 C34 C33 120.1(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 N7 120.2(3) . .
C34 C35 C36 126.6(3) . .
N7 C35 C36 113.1(3) . .
N8 C36 C37 119.8(3) . .
N8 C36 C35 118.0(3) . .
C37 C36 C35 122.1(3) . .
C38 C37 C36 119.2(3) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C39 C38 C37 120.9(3) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.4(3) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C39 C40 N8 120.4(3) . .
C39 C40 H40 119.8 . .
N8 C40 H40 119.8 . .
C42 C41 N9 121.0(3) . .
C42 C41 H41 119.5 . .
N9 C41 H41 119.5 . .
C43 C42 C41 118.7(3) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
C42 C43 C44 122.1(3) . .
C42 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C43 C44 C45 118.4(3) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
C44 C45 N9 120.3(3) . .
C44 C45 C46 123.7(3) . .
N9 C45 C46 115.3(3) . .
N10 C46 C47 121.1(3) . .
N10 C46 C45 115.8(3) . .
C47 C46 C45 123.1(3) . .
C48 C47 C46 119.4(3) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C47 C48 C49 120.8(3) . .
C47 C48 H48 119.6 . .
C49 C48 H48 119.6 . .
C50 C49 C48 119.2(3) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C49 C50 N10 120.6(3) . .
C49 C50 H50 119.7 . .
N10 C50 H50 119.7 . .
C52 C51 N11 120.0(3) . .
C52 C51 H51 120.0 . .
N11 C51 H51 120.0 . .
C53 C52 C51 119.8(3) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 120.7(3) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C53 C54 C55 119.1(3) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
N11 C55 C54 120.6(3) . .
N11 C55 C56 116.8(2) . .
C54 C55 C56 122.6(3) . .
C57 C56 N12 119.9(3) . .
C57 C56 C55 124.2(3) . .
N12 C56 C55 115.4(3) . .
C56 C57 C58 119.9(3) . .
C56 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C59 C58 C57 119.9(3) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C60 120.0(3) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
N12 C60 C59 120.3(3) . .
N12 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
N14 C61 C62 109.0(3) . .
N14 C61 C64 115.3(2) . .
C62 C61 C64 134.9(3) . .
C61 C62 C63 108.0(3) . .
C61 C62 C97 125.0(3) . .
C63 C62 C97 126.4(3) . .
C62 C63 N13 107.5(2) . .
C62 C63 C65 137.0(3) . .
N13 C63 C65 114.9(2) . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N16 C66 C67 104.7(2) . .
N16 C66 C69 118.3(2) . .
C67 C66 C69 137.0(3) . .
C68 C67 C66 107.9(3) . .
C68 C67 C108 128.9(3) . 2_566
C66 C67 C108 123.1(3) . 2_566
N15 C68 C67 108.4(2) . .
N15 C68 C70 121.0(2) . .
C67 C68 C70 130.6(3) . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N18 C71 C72 108.3(2) . .
N18 C71 C74 118.6(2) . .
C72 C71 C74 131.6(3) . .
C71 C72 C73 108.0(3) . .
C71 C72 C98 128.1(3) . .
C73 C72 C98 123.8(3) . .
N17 C73 C72 107.5(2) . .
N17 C73 C75 122.2(3) . .
C72 C73 C75 130.3(3) . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N20 C76 C77 107.9(2) . .
N20 C76 C79 134.7(3) . .
C77 C76 C79 117.0(3) . .
C76 C77 C78 107.5(3) . .
C76 C77 C106 127.6(3) . .
C78 C77 C106 124.9(3) . .
N19 C78 C77 108.1(2) . .
N19 C78 C80 123.1(2) . .
C77 C78 C80 128.7(3) . .
C76 C79 H79B 109.5 . .
C76 C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C76 C79 H79A 109.5 . .
H79B C79 H79A 109.5 . .
H79C C79 H79A 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 N22 108.6(2) . .
C82 C81 C84 134.3(3) . .
N22 C81 C84 116.5(2) . .
C81 C82 C83 107.9(3) . .
C81 C82 C99 125.1(3) . .
C83 C82 C99 126.5(3) . .
N21 C83 C82 107.6(2) . .
N21 C83 C85 122.2(2) . .
C82 C83 C85 130.1(3) . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N24 C86 C87 108.4(2) . .
N24 C86 C89 117.4(2) . .
C87 C86 C89 134.1(3) . .
C86 C87 C88 107.5(3) . .
C86 C87 C107 127.6(3) . 2_566
C88 C87 C107 124.8(3) . 2_566
N23 C88 C87 108.0(2) . .
N23 C88 C90 124.6(2) . .
C87 C88 C90 127.4(3) . .
C86 C89 H89A 109.5 . .
C86 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C86 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 C96 120.7(3) . .
C92 C91 C97 120.8(3) . .
C96 C91 C97 118.5(3) . .
C91 C92 C93 119.8(3) . .
C91 C92 H92 120.1 . .
C93 C92 H92 120.1 . .
C94 C93 C92 119.4(3) . .
C94 C93 C98 121.0(3) . .
C92 C93 C98 119.5(3) . .
C95 C94 C93 120.0(3) . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C96 C95 C94 121.1(3) . .
C96 C95 C99 118.0(3) . .
C94 C95 C99 120.6(3) . .
C95 C96 C91 119.1(3) . .
C95 C96 H96 120.5 . .
C91 C96 H96 120.5 . .
C91 C97 C62 111.7(3) . .
C91 C97 H97A 109.3 . .
C62 C97 H97A 109.3 . .
C91 C97 H97B 109.3 . .
C62 C97 H97B 109.3 . .
H97A C97 H97B 107.9 . .
C72 C98 C93 113.5(2) . .
C72 C98 H98A 108.9 . .
C93 C98 H98A 108.9 . .
C72 C98 H98B 108.9 . .
C93 C98 H98B 108.9 . .
H98A C98 H98B 107.7 . .
C95 C99 C82 116.1(3) . .
C95 C99 H99A 108.3 . .
C82 C99 H99A 108.3 . .
C95 C99 H99B 108.3 . .
C82 C99 H99B 108.3 . .
H99A C99 H99B 107.4 . .
C101 C100 C105 120.5(3) . .
C101 C100 C106 121.3(3) . .
C105 C100 C106 118.1(3) . .
C100 C101 C102 120.0(3) . .
C100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C101 C102 C103 120.0(3) . .
C101 C102 C107 120.3(3) . .
C103 C102 C107 119.6(3) . .
C104 C103 C102 119.2(3) . .
C104 C103 H103 120.4 . .
C102 C103 H103 120.4 . .
C105 C104 C103 121.0(3) . .
C105 C104 C108 119.8(3) . .
C103 C104 C108 119.2(3) . .
C104 C105 C100 119.2(3) . .
C104 C105 H105 120.4 . .
C100 C105 H105 120.4 . .
C77 C106 C100 117.2(3) . .
C77 C106 H10A 108.0 . .
C100 C106 H10A 108.0 . .
C77 C106 H10B 108.0 . .
C100 C106 H10B 108.0 . .
H10A C106 H10B 107.2 . .
C87 C107 C102 116.7(3) 2_566 .
C87 C107 H10C 108.1 2_566 .
C102 C107 H10C 108.1 . .
C87 C107 H10D 108.1 2_566 .
C102 C107 H10D 108.1 . .
H10C C107 H10D 107.3 . .
C67 C108 C104 114.6(3) 2_566 .
C67 C108 H10E 108.7 2_566 .
C104 C108 H10E 108.5 . .
C67 C108 H10F 108.8 2_566 .
C104 C108 H10F 108.5 . .
H10E C108 H10F 107.6 . .
H1C O1 H1A 109.8 . .
H20G O2 H20H 109.5 . .
H3B O3 H3C 108.2 . .
H4B O4 H4A 109.8 . .
H5D O5 H5B 109.5 . .
H6D O6 H6B 109.5 . .
H7D O7 H7C 109.5 . .
H8D O8 H8A 109.5 . .
H9D O9 H9A 109.5 . .
H10K O10 H10G 109.5 . .
H11D O11 H11C 109.5 . .
H12A O12 H12C 109.5 . .
H13A O13 H13C 109.5 . .
H14B O14 H14C 109.5 . .
H15A O15 H15C 109.5 . .
H16D O16 H16C 109.5 . .
H17D O17 H17B 109.5 . .
H18B O18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.995(3) .
Pd1 N2 2.008(3) .
Pd1 N13 2.027(3) .
Pd1 N16 2.050(3) .
Pd1 Pd2 3.1869(5) .
Pd2 N14 1.946(3) .
Pd2 N15 1.981(3) .
Pd2 N4 1.992(3) .
Pd2 N3 2.050(3) .
Pd3 N20 1.975(3) .
Pd3 N17 1.986(3) .
Pd3 N5 2.000(3) .
Pd3 N6 2.018(2) .
Pd3 Pd4 3.1817(5) .
Pd4 N19 1.978(3) .
Pd4 N8 1.994(3) .
Pd4 N18 1.997(3) .
Pd4 N7 2.052(3) .
Pd5 N21 1.940(3) .
Pd5 N24 1.957(3) .
Pd5 N10 2.022(3) .
Pd5 N9 2.037(3) .
Pd5 Pd6 3.1911(5) .
Pd6 N23 1.982(2) .
Pd6 N22 1.986(3) .
Pd6 N12 2.044(3) .
Pd6 N11 2.065(3) .
P1 F6 1.625(2) .
P1 F2 1.627(2) .
P1 F4 1.628(2) .
P1 F1 1.628(2) .
P1 F3 1.630(2) .
P1 F5 1.639(2) .
P2 F9 1.604(2) .
P2 F10 1.614(2) .
P2 F8 1.6253(17) .
P2 F12 1.633(3) .
P2 F7 1.6397(18) .
P2 F11 1.641(2) .
P3 F18 1.579(2) .
P3 F13 1.661(2) .
P3 F16 1.6646(19) .
P3 F17 1.671(2) .
P3 F14 1.685(2) .
P3 F15 1.718(2) .
P4 F23 1.5660(18) .
P4 F24 1.5894(17) .
P4 F19 1.6200(17) .
P4 F22 1.6224(18) .
P4 F21 1.629(2) .
P4 F20 1.6337(16) .
P5 F27 1.603(2) .
P5 F28 1.617(2) .
P5 F26 1.622(2) .
P5 F30 1.629(2) .
P5 F29 1.640(2) .
P5 F25 1.640(2) .
P6 F31 1.569(2) .
P6 F35 1.5713(18) .
P6 F34 1.592(2) .
P6 F36 1.632(2) .
P6 F32 1.6672(19) .
P6 F33 1.686(2) .
N1 C5 1.390(4) .
N1 C1 1.392(4) .
N2 C10 1.376(4) .
N2 C6 1.390(4) .
N3 C11 1.381(4) .
N3 C15 1.383(4) .
N4 C20 1.377(4) .
N4 C16 1.390(4) .
N5 C25 1.372(4) .
N5 C21 1.394(4) .
N6 C30 1.377(4) .
N6 C26 1.394(4) .
N7 C35 1.389(4) .
N7 C31 1.403(4) .
N8 C36 1.371(4) .
N8 C40 1.392(4) .
N9 C41 1.387(3) .
N9 C45 1.398(3) .
N10 C46 1.376(3) .
N10 C50 1.396(3) .
N11 C55 1.383(3) .
N11 C51 1.397(3) .
N12 C60 1.382(3) .
N12 C56 1.393(3) .
N13 N14 1.424(3) .
N13 C63 1.430(3) .
N14 C61 1.409(3) .
N15 N16 1.369(3) .
N15 C68 1.401(3) .
N16 C66 1.383(3) .
N17 C73 1.413(3) .
N17 N18 1.421(4) .
N18 C71 1.409(3) .
N19 N20 1.414(3) .
N19 C78 1.420(3) .
N20 C76 1.418(3) .
N21 N22 1.422(3) .
N21 C83 1.423(3) .
N22 C81 1.427(3) .
N23 C88 1.398(3) .
N23 N24 1.423(3) .
N24 C86 1.405(3) .
C1 C2 1.391(4) .
C1 H1 0.9300 .
C2 C3 1.396(4) .
C2 H2 0.9300 .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 C6 1.426(4) .
C6 C7 1.382(4) .
C7 C8 1.398(4) .
C7 H7 0.9300 .
C8 C9 1.394(4) .
C8 H8 0.9300 .
C9 C10 1.399(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.407(4) .
C11 H11 0.9300 .
C12 C13 1.375(4) .
C12 H12 0.9300 .
C13 C14 1.395(4) .
C13 H13 0.9300 .
C14 C15 1.395(4) .
C14 H14 0.9300 .
C15 C16 1.492(4) .
C16 C17 1.389(4) .
C17 C18 1.396(4) .
C17 H17 0.9300 .
C18 C19 1.404(4) .
C18 H18 0.9300 .
C19 C20 1.385(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.394(4) .
C21 H21 0.9300 .
C22 C23 1.385(4) .
C22 H22 0.9300 .
C23 C24 1.381(4) .
C23 H23 0.9300 .
C24 C25 1.407(4) .
C24 H24 0.9300 .
C25 C26 1.394(4) .
C26 C27 1.401(4) .
C27 C28 1.390(4) .
C27 H27 0.9300 .
C28 C29 1.400(4) .
C28 H28 0.9300 .
C29 C30 1.392(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.388(4) .
C31 H31 0.9300 .
C32 C33 1.371(4) .
C32 H32 0.9300 .
C33 C34 1.421(4) .
C33 H33 0.9300 .
C34 C35 1.382(4) .
C34 H34 0.9300 .
C35 C36 1.454(4) .
C36 C37 1.410(4) .
C37 C38 1.389(4) .
C37 H37 0.9300 .
C38 C39 1.379(4) .
C38 H38 0.9300 .
C39 C40 1.388(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.382(4) .
C41 H41 0.9300 .
C42 C43 1.382(4) .
C42 H42 0.9300 .
C43 C44 1.389(4) .
C43 H43 0.9300 .
C44 C45 1.396(4) .
C44 H44 0.9300 .
C45 C46 1.409(4) .
C46 C47 1.394(4) .
C47 C48 1.372(4) .
C47 H47 0.9300 .
C48 C49 1.391(4) .
C48 H48 0.9300 .
C49 C50 1.389(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.389(4) .
C51 H51 0.9300 .
C52 C53 1.386(4) .
C52 H52 0.9300 .
C53 C54 1.392(4) .
C53 H53 0.9300 .
C54 C55 1.396(4) .
C54 H54 0.9300 .
C55 C56 1.407(4) .
C56 C57 1.390(4) .
C57 C58 1.403(4) .
C57 H57 0.9300 .
C58 C59 1.384(4) .
C58 H58 0.9300 .
C59 C60 1.395(4) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C62 1.414(4) .
C61 C64 1.544(4) .
C62 C63 1.416(4) .
C62 C97 1.529(4) .
C63 C65 1.514(4) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.421(4) .
C66 C69 1.509(4) .
C67 C68 1.418(4) .
C67 C108 1.488(4) 2_566
C68 C70 1.533(4) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.413(4) .
C71 C74 1.529(4) .
C72 C73 1.425(4) .
C72 C98 1.498(4) .
C73 C75 1.496(4) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C77 1.428(4) .
C76 C79 1.516(4) .
C77 C78 1.430(4) .
C77 C106 1.483(4) .
C78 C80 1.533(4) .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C79 H79A 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.409(4) .
C81 C84 1.509(4) .
C82 C83 1.433(4) .
C82 C99 1.507(4) .
C83 C85 1.518(4) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 C87 1.414(4) .
C86 C89 1.515(4) .
C87 C88 1.431(4) .
C87 C107 1.502(4) 2_566
C88 C90 1.548(4) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C92 1.379(4) .
C91 C96 1.399(4) .
C91 C97 1.500(4) .
C92 C93 1.405(4) .
C92 H92 0.9300 .
C93 C94 1.393(4) .
C93 C98 1.532(4) .
C94 C95 1.382(4) .
C94 H94 0.9300 .
C95 C96 1.380(4) .
C95 C99 1.488(4) .
C96 H96 0.9300 .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.372(4) .
C100 C105 1.409(4) .
C100 C106 1.509(4) .
C101 C102 1.394(4) .
C101 H101 0.9300 .
C102 C103 1.402(4) .
C102 C107 1.525(4) .
C103 C104 1.391(4) .
C103 H103 0.9300 .
C104 C105 1.377(4) .
C104 C108 1.496(4) .
C105 H105 0.9300 .
C106 H10A 0.9700 .
C106 H10B 0.9700 .
C107 C87 1.502(4) 2_566
C107 H10C 0.9700 .
C107 H10D 0.9700 .
C108 C67 1.488(4) 2_566
C108 H10E 0.9700 .
C108 H10F 0.9701 .
O1 H1C 0.8501 .
O1 H1A 0.8201 .
O2 H20G 0.9600 .
O2 H20H 0.9601 .
O3 H3B 0.8499 .
O3 H3C 0.8499 .
O4 H4B 0.8499 .
O4 H4A 0.8200 .
O5 H5D 0.8501 .
O5 H5B 0.8500 .
O6 H6D 0.8500 .
O6 H6B 0.8500 .
O7 H7D 0.8500 .
O7 H7C 0.8499 .
O8 H8D 0.8499 .
O8 H8A 0.8502 .
O9 H9D 0.8500 .
O9 H9A 0.8501 .
O10 H10K 0.8500 .
O10 H10G 0.8500 .
O11 H11D 0.8501 .
O11 H11C 0.8501 .
O12 H12A 0.8500 .
O12 H12C 0.8501 .
O13 H13A 0.8500 .
O13 H13C 0.8502 .
O14 H14B 0.8500 .
O14 H14C 0.8501 .
O15 H15A 0.8499 .
O15 H15C 0.8500 .
O16 H16D 0.8500 .
O16 H16C 0.8502 .
O17 H17D 0.8499 .
O17 H17B 0.8500 .
O18 H18B 0.8501 .
O18 H18C 0.8500 .
