#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:40:04 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179418 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331539.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_4331539
loop_
_publ_author_name
'Yu, Shu-Yan'
'Huang, Hai-Ping'
'Li, Sheng-Hui'
'Jiao, Qing'
'Li, Yi-Zhi'
'Wu, Biao'
'Sei, Yoshihisa'
'Yamaguchi, Kentaro'
'Pan, Yuan-Jiang'
'Ma, Hong-Wei'
_publ_section_title
;
 Solution self-assembly, spontaneous deprotonation, and crystal structures
 of bipyrazolate-bridged metallomacrocycles with dimetal centers.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9471
_journal_page_last               9488
_journal_paper_doi               10.1021/ic0509332
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C136 H138 F48 N32 O13 P8 Pd8'
_chemical_formula_weight         4439.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 117.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.398(16)
_cell_length_b                   20.61(2)
_cell_length_c                   31.038(16)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.26
_cell_measurement_theta_min      2.31
_cell_volume                     10431(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38357
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4404
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         20528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.95P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                14659
_reflns_number_total             20528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509332sup1.cif
_cod_data_source_block           3a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4331538--4331543.cif.
;
_cod_original_sg_symbol_H-M      'P2/c  '
_cod_database_code               4331539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0336(2) 0.10718(19) 0.68743(13) 0.0367(9) Uani 1 1 d . . .
H1 H 0.0418 0.1515 0.6861 0.044 Uiso 1 1 calc R . .
C2 C -0.0399(2) 0.08447(19) 0.68336(13) 0.0371(9) Uani 1 1 d . . .
H2 H -0.0810 0.1137 0.6795 0.044 Uiso 1 1 calc R . .
C3 C -0.0538(3) 0.0149(2) 0.68499(15) 0.0421(9) Uani 1 1 d . . .
H3 H -0.1033 -0.0026 0.6808 0.050 Uiso 1 1 calc R . .
C4 C 0.0111(2) -0.02048(19) 0.69305(14) 0.0381(9) Uani 1 1 d . . .
C5 C 0.0010(3) -0.08960(19) 0.69496(14) 0.0396(9) Uani 1 1 d . . .
H5 H -0.0472 -0.1059 0.6935 0.047 Uiso 1 1 calc R . .
C6 C 0.0614(2) -0.13161(19) 0.69886(14) 0.0388(9) Uani 1 1 d . . .
H6 H 0.0537 -0.1761 0.7000 0.047 Uiso 1 1 calc R . .
C7 C 0.1316(2) -0.10917(18) 0.70110(13) 0.0319(8) Uani 1 1 d . . .
C8 C 0.2032(2) -0.1473(2) 0.70766(12) 0.0322(8) Uani 1 1 d . . .
H8 H 0.2007 -0.1921 0.7103 0.039 Uiso 1 1 calc R . .
C9 C 0.2746(2) -0.12102(19) 0.71022(14) 0.0353(8) Uani 1 1 d . . .
H9 H 0.3173 -0.1480 0.7134 0.042 Uiso 1 1 calc R . .
C10 C 0.2819(3) -0.0547(2) 0.70795(15) 0.0418(10) Uani 1 1 d . . .
H10 H 0.3303 -0.0369 0.7107 0.050 Uiso 1 1 calc R . .
C11 C 0.1437(2) -0.04276(18) 0.69902(13) 0.0342(8) Uani 1 1 d . . .
C12 C 0.0841(2) 0.00104(17) 0.69475(13) 0.0278(7) Uani 1 1 d . . .
C13 C 0.2951(3) 0.0795(2) 0.57157(15) 0.0418(10) Uani 1 1 d . . .
H13 H 0.3350 0.0672 0.6023 0.050 Uiso 1 1 calc R . .
C14 C 0.2931(2) 0.05061(19) 0.52985(13) 0.0350(8) Uani 1 1 d . . .
H14 H 0.3311 0.0188 0.5330 0.042 Uiso 1 1 calc R . .
C15 C 0.2339(2) 0.06987(17) 0.48389(14) 0.0358(8) Uani 1 1 d . . .
H15 H 0.2326 0.0502 0.4565 0.043 Uiso 1 1 calc R . .
C16 C 0.1730(3) 0.12095(19) 0.47756(15) 0.0410(9) Uani 1 1 d . . .
C17 C 0.1119(2) 0.14385(18) 0.43168(13) 0.0308(8) Uani 1 1 d . . .
H17 H 0.1085 0.1271 0.4030 0.037 Uiso 1 1 calc R . .
C18 C 0.0579(2) 0.19131(18) 0.43038(13) 0.0352(8) Uani 1 1 d . . .
H18 H 0.0187 0.2056 0.4000 0.042 Uiso 1 1 calc R . .
C19 C 0.0577(2) 0.22022(19) 0.47263(13) 0.0364(9) Uani 1 1 d . . .
C20 C 0.0038(3) 0.2621(2) 0.47985(16) 0.0419(9) Uani 1 1 d . . .
H20 H -0.0374 0.2809 0.4519 0.050 Uiso 1 1 calc R . .
C21 C 0.0042(2) 0.27893(19) 0.52285(14) 0.0357(8) Uani 1 1 d . . .
H21 H -0.0362 0.3055 0.5234 0.043 Uiso 1 1 calc R . .
C22 C 0.0676(2) 0.25452(17) 0.56555(13) 0.0326(8) Uani 1 1 d . . .
H22 H 0.0716 0.2664 0.5955 0.039 Uiso 1 1 calc R . .
C23 C 0.1182(2) 0.19183(18) 0.51635(13) 0.0356(9) Uani 1 1 d . . .
C24 C 0.1737(2) 0.1475(2) 0.51914(13) 0.0375(9) Uani 1 1 d . . .
C25 C 0.5969(2) 0.51660(19) 0.93490(14) 0.0355(8) Uani 1 1 d . . .
H25 H 0.5919 0.5362 0.9067 0.043 Uiso 1 1 calc R . .
C26 C 0.6643(3) 0.5304(2) 0.98039(15) 0.0413(9) Uani 1 1 d . . .
H26 H 0.7061 0.5573 0.9820 0.050 Uiso 1 1 calc R . .
C27 C 0.6689(2) 0.50457(18) 1.02235(13) 0.0306(8) Uani 1 1 d . . .
H27 H 0.7086 0.5201 1.0521 0.037 Uiso 1 1 calc R . .
C28 C 0.6150(3) 0.45491(19) 1.02163(14) 0.0400(9) Uani 1 1 d . . .
C29 C 0.6225(2) 0.42494(18) 1.06448(14) 0.0357(8) Uani 1 1 d . . .
H29 H 0.6691 0.4311 1.0941 0.043 Uiso 1 1 calc R . .
C30 C 0.5581(3) 0.3858(2) 1.06110(15) 0.0409(9) Uani 1 1 d . . .
H30 H 0.5614 0.3667 1.0891 0.049 Uiso 1 1 calc R . .
C31 C 0.4902(2) 0.37512(19) 1.01761(14) 0.0371(9) Uani 1 1 d . . .
C32 C 0.4196(2) 0.33612(18) 1.01193(14) 0.0354(8) Uani 1 1 d . . .
H32 H 0.4181 0.3195 1.0394 0.043 Uiso 1 1 calc R . .
C33 C 0.3560(3) 0.32377(19) 0.96689(14) 0.0380(9) Uani 1 1 d . . .
H33 H 0.3129 0.2973 0.9638 0.046 Uiso 1 1 calc R . .
C34 C 0.3555(3) 0.35106(18) 0.92504(14) 0.0417(10) Uani 1 1 d . . .
H34 H 0.3124 0.3428 0.8944 0.050 Uiso 1 1 calc R . .
C35 C 0.4840(2) 0.40281(19) 0.97660(13) 0.0363(9) Uani 1 1 d . . .
C36 C 0.5439(2) 0.44493(19) 0.97740(14) 0.0365(9) Uani 1 1 d . . .
C37 C 0.1391(3) 0.5090(2) 0.81213(13) 0.0427(10) Uani 1 1 d . . .
H37 H 0.1490 0.4646 0.8134 0.051 Uiso 1 1 calc R . .
C38 C 0.0704(2) 0.53034(18) 0.81358(14) 0.0335(8) Uani 1 1 d . . .
H38 H 0.0359 0.5005 0.8174 0.040 Uiso 1 1 calc R . .
C39 C 0.0509(2) 0.5955(2) 0.80948(13) 0.0367(9) Uani 1 1 d . . .
H39 H 0.0018 0.6088 0.8083 0.044 Uiso 1 1 calc R . .
C40 C 0.1054(3) 0.64212(19) 0.80699(14) 0.0419(10) Uani 1 1 d . . .
C41 C 0.0973(2) 0.70956(18) 0.81364(13) 0.0332(8) Uani 1 1 d . . .
H41 H 0.0516 0.7258 0.8155 0.040 Uiso 1 1 calc R . .
C42 C 0.1613(2) 0.75110(19) 0.81736(13) 0.0342(8) Uani 1 1 d . . .
H42 H 0.1575 0.7953 0.8219 0.041 Uiso 1 1 calc R . .
C43 C 0.2291(2) 0.72755(19) 0.81444(14) 0.0378(9) Uani 1 1 d . . .
C44 C 0.2916(2) 0.7634(2) 0.81634(14) 0.0403(9) Uani 1 1 d . . .
H44 H 0.2881 0.8083 0.8181 0.048 Uiso 1 1 calc R . .
C45 C 0.3604(3) 0.7381(2) 0.81590(14) 0.0399(9) Uani 1 1 d . . .
H45 H 0.4023 0.7652 0.8180 0.048 Uiso 1 1 calc R . .
C46 C 0.3662(3) 0.6709(2) 0.81220(14) 0.0391(9) Uani 1 1 d . . .
H46 H 0.4117 0.6532 0.8110 0.047 Uiso 1 1 calc R . .
C47 C 0.2349(2) 0.66032(19) 0.80832(14) 0.0371(9) Uani 1 1 d . . .
C48 C 0.1741(2) 0.6184(2) 0.80611(14) 0.0371(9) Uani 1 1 d . . .
C49 C 0.4034(3) 0.06682(19) 0.79340(14) 0.0374(9) Uani 1 1 d . . .
H49A H 0.3798 0.0943 0.8086 0.056 Uiso 1 1 calc R . .
H49B H 0.4602 0.0596 0.8154 0.056 Uiso 1 1 calc R . .
H49C H 0.3750 0.0260 0.7852 0.056 Uiso 1 1 calc R . .
C50 C 0.3957(3) 0.09921(18) 0.74764(14) 0.0383(9) Uani 1 1 d . . .
C51 C 0.4584(2) 0.12369(19) 0.73644(14) 0.0391(9) Uani 1 1 d . . .
C52 C 0.4091(2) 0.14693(19) 0.69130(13) 0.0346(8) Uani 1 1 d . . .
C53 C 0.4433(3) 0.18480(19) 0.66332(15) 0.0409(9) Uani 1 1 d . . .
H53A H 0.5017 0.1792 0.6782 0.061 Uiso 1 1 calc R . .
H53B H 0.4308 0.2300 0.6635 0.061 Uiso 1 1 calc R . .
H53C H 0.4193 0.1694 0.6304 0.061 Uiso 1 1 calc R . .
C54 C 0.2436(3) 0.3292(2) 0.65753(15) 0.0442(10) Uani 1 1 d . . .
H54A H 0.1950 0.3542 0.6386 0.066 Uiso 1 1 calc R . .
H54B H 0.2622 0.3096 0.6364 0.066 Uiso 1 1 calc R . .
H54C H 0.2856 0.3571 0.6803 0.066 Uiso 1 1 calc R . .
C55 C 0.2242(2) 0.27637(18) 0.68509(12) 0.0296(8) Uani 1 1 d . . .
C56 C 0.2257(2) 0.2837(2) 0.73008(14) 0.0386(9) Uani 1 1 d . . .
C57 C 0.2085(2) 0.22114(18) 0.74060(14) 0.0353(9) Uani 1 1 d . . .
C58 C 0.2144(2) 0.19905(18) 0.78874(13) 0.0342(8) Uani 1 1 d . . .
H58A H 0.1940 0.1555 0.7856 0.051 Uiso 1 1 calc R . .
H58B H 0.1823 0.2274 0.7978 0.051 Uiso 1 1 calc R . .
H58C H 0.2706 0.2003 0.8133 0.051 Uiso 1 1 calc R . .
C59 C 0.3879(2) 0.2863(2) 0.83832(14) 0.0375(9) Uani 1 1 d . . .
H59A H 0.3776 0.2716 0.8643 0.056 Uiso 1 1 calc R . .
H59B H 0.4426 0.3033 0.8515 0.056 Uiso 1 1 calc R . .
H59C H 0.3821 0.2506 0.8171 0.056 Uiso 1 1 calc R . .
C60 C 0.3271(2) 0.3388(2) 0.81002(13) 0.0394(9) Uani 1 1 d . . .
C61 C 0.2575(3) 0.3360(2) 0.76648(14) 0.0422(10) Uani 1 1 d . . .
C62 C 0.2239(3) 0.40039(19) 0.75383(14) 0.0394(9) Uani 1 1 d . . .
C63 C 0.1496(3) 0.42826(19) 0.70926(16) 0.0430(10) Uani 1 1 d . . .
H63A H 0.1500 0.4130 0.6802 0.064 Uiso 1 1 calc R . .
H63B H 0.1523 0.4748 0.7102 0.064 Uiso 1 1 calc R . .
H63C H 0.1000 0.4144 0.7096 0.064 Uiso 1 1 calc R . .
C64 C 0.3563(3) 0.5717(2) 0.71263(14) 0.0434(10) Uani 1 1 d . . .
H64A H 0.3894 0.6063 0.7103 0.065 Uiso 1 1 calc R . .
H64B H 0.3118 0.5897 0.7168 0.065 Uiso 1 1 calc R . .
H64C H 0.3348 0.5462 0.6834 0.065 Uiso 1 1 calc R . .
C65 C 0.4081(2) 0.5294(2) 0.75561(14) 0.0387(9) Uani 1 1 d . . .
C66 C 0.4820(3) 0.50240(19) 0.76644(14) 0.0391(9) Uani 1 1 d . . .
C67 C 0.5116(3) 0.4720(2) 0.80887(17) 0.0449(10) Uani 1 1 d . . .
C68 C 0.5779(2) 0.42260(19) 0.83710(13) 0.0430(10) Uani 1 1 d . . .
H68A H 0.5791 0.3902 0.8152 0.065 Uiso 1 1 calc R . .
H68B H 0.5664 0.4023 0.8611 0.065 Uiso 1 1 calc R . .
H68C H 0.6301 0.4440 0.8528 0.065 Uiso 1 1 calc R . .
F1 F 0.76634(13) 0.98962(10) 0.61622(7) 0.0326(5) Uani 1 1 d . . .
F2 F 0.65286(13) 1.01228(10) 0.62976(8) 0.0373(5) Uani 1 1 d . . .
F3 F 0.76994(14) 1.01563(11) 0.68515(7) 0.0390(5) Uani 1 1 d . . .
F4 F 0.68621(14) 0.93123(10) 0.68179(8) 0.0400(5) Uani 1 1 d . . .
F5 F 0.79687(13) 0.91164(10) 0.67067(8) 0.0349(5) Uani 1 1 d . . .
F6 F 0.67817(13) 0.91251(11) 0.60772(7) 0.0396(5) Uani 1 1 d . . .
F7 F 0.77922(13) 0.69061(10) 0.79579(7) 0.0338(5) Uani 1 1 d . . .
F8 F 0.87412(13) 0.73737(10) 0.86185(7) 0.0359(5) Uani 1 1 d . . .
F9 F 0.83686(14) 0.63829(10) 0.86609(8) 0.0399(5) Uani 1 1 d . . .
F10 F 0.95555(13) 0.65536(10) 0.87562(7) 0.0351(5) Uani 1 1 d . . .
F11 F 0.86238(12) 0.60680(10) 0.80766(7) 0.0321(4) Uani 1 1 d . . .
F12 F 0.90690(14) 0.70287(11) 0.80686(8) 0.0442(6) Uani 1 1 d . . .
F13 F 0.89892(14) 0.34317(12) 0.59440(9) 0.0468(6) Uani 1 1 d . . .
F14 F 0.91498(13) 0.28327(10) 0.69211(8) 0.0400(5) Uani 1 1 d . . .
F15 F 0.84595(13) 0.26445(11) 0.61718(8) 0.0395(5) Uani 1 1 d . . .
F16 F 0.97080(13) 0.26621(10) 0.64235(7) 0.0347(5) Uani 1 1 d . . .
F17 F 0.97616(13) 0.36509(10) 0.67192(8) 0.0369(5) Uani 1 1 d . . .
F18 F 0.84538(13) 0.36561(10) 0.64926(8) 0.0364(5) Uani 1 1 d . . .
F19 F 0.61417(13) 0.92290(10) 0.84172(7) 0.0366(5) Uani 1 1 d . . .
F20 F 0.59249(14) 0.78977(10) 0.87787(8) 0.0403(5) Uani 1 1 d . . .
F21 F 0.59761(13) 0.82344(10) 0.81526(7) 0.0314(4) Uani 1 1 d . . .
F22 F 0.60307(13) 0.89959(10) 0.90298(9) 0.0385(5) Uani 1 1 d . . .
F23 F 0.69472(13) 0.84748(10) 0.88272(7) 0.0348(5) Uani 1 1 d . . .
F24 F 0.50946(14) 0.86719(10) 0.83481(8) 0.0402(5) Uani 1 1 d . . .
N1 N 0.0957(2) 0.06360(16) 0.69353(12) 0.0396(8) Uani 1 1 d . . .
N2 N 0.2173(2) -0.01435(17) 0.70151(12) 0.0392(8) Uani 1 1 d . . .
N3 N 0.23758(19) 0.12611(15) 0.56686(11) 0.0308(7) Uani 1 1 d . . .
N4 N 0.1253(2) 0.21222(15) 0.56349(11) 0.0343(7) Uani 1 1 d . . .
N5 N 0.5382(2) 0.47298(15) 0.93338(11) 0.0327(7) Uani 1 1 d . . .
N6 N 0.42001(19) 0.39016(15) 0.93035(11) 0.0340(7) Uani 1 1 d . . .
N7 N 0.1936(2) 0.55048(15) 0.80888(11) 0.0363(7) Uani 1 1 d . . .
N8 N 0.3046(2) 0.63036(16) 0.81029(12) 0.0382(7) Uani 1 1 d . . .
N9 N 0.3227(2) 0.10374(16) 0.71326(11) 0.0365(7) Uani 1 1 d . . .
N10 N 0.3274(2) 0.13846(16) 0.67441(11) 0.0400(8) Uani 1 1 d . . .
N11 N 0.2036(2) 0.21387(16) 0.66939(11) 0.0391(8) Uani 1 1 d . . .
N12 N 0.2070(2) 0.17945(15) 0.70842(12) 0.0379(8) Uani 1 1 d . . .
N13 N 0.3905(2) 0.52485(16) 0.79690(11) 0.0407(8) Uani 1 1 d . . .
N14 N 0.45419(19) 0.48343(15) 0.82979(11) 0.0333(7) Uani 1 1 d . . .
N15 N 0.3367(2) 0.39993(16) 0.82477(12) 0.0370(7) Uani 1 1 d . . .
N16 N 0.2779(2) 0.43831(18) 0.79664(13) 0.0468(9) Uani 1 1 d . . .
O1 O 0.1289(4) 0.0936(3) 0.0319(2) 0.0391(16) Uani 0.40 1 d P A 2
H1A H 0.1086 0.0557 0.0277 0.047 Uiso 0.40 1 d PR A 2
H1B H 0.0917 0.1215 0.0264 0.047 Uiso 0.40 1 d PR A 2
O2 O 0.5000 0.2992(3) 0.7500 0.0517(14) Uani 0.80 2 d SP . .
H2D H 0.4550 0.2806 0.7440 0.062 Uiso 0.40 1 d PR . .
H2A H 0.5204 0.2815 0.7333 0.062 Uiso 0.40 1 d PR . .
O3 O 0.5000 0.76346(18) 0.7500 0.0414(10) Uani 1 2 d S . .
H3A H 0.5042 0.7498 0.7769 0.050 Uiso 0.50 1 d PR . .
H3D H 0.5000 0.8048 0.7500 0.050 Uiso 1 2 d SR . .
O4 O 0.8464(3) 0.3595(2) 0.43190(18) 0.0337(11) Uani 0.50 1 d P . .
H4A H 0.8085 0.3828 0.4109 0.040 Uiso 0.50 1 d PR . .
H4D H 0.8855 0.3836 0.4510 0.040 Uiso 0.50 1 d PR . .
O5 O 0.1437(4) 0.5631(4) 0.0193(2) 0.0424(17) Uani 0.40 1 d P . .
H5A H 0.1464 0.6040 0.0167 0.051 Uiso 0.40 1 d PR . .
H5E H 0.1863 0.5500 0.0442 0.051 Uiso 0.40 1 d PR . .
O6 O 0.3500(5) 0.8359(4) 0.4790(3) 0.061(2) Uani 0.40 1 d P . .
H6A H 0.3661 0.8726 0.4926 0.073 Uiso 0.40 1 d PR . .
H6B H 0.3328 0.8367 0.4484 0.073 Uiso 0.40 1 d PR . .
O7 O 0.9964(4) 0.0359(3) 0.9409(2) 0.0365(15) Uani 0.40 1 d P . .
H7A H 1.0094 0.0509 0.9691 0.044 Uiso 0.40 1 d PR . .
H7B H 0.9451 0.0284 0.9262 0.044 Uiso 0.40 1 d PR . .
O8 O 0.1391(5) 0.5934(4) 0.9231(2) 0.0497(19) Uani 0.40 1 d P B 2
H8A H 0.1086 0.5786 0.9346 0.060 Uiso 0.40 1 d PR B 2
H8B H 0.1881 0.5807 0.9405 0.060 Uiso 0.40 1 d PR B 2
O9 O 0.5000 1.0000 0.5000 0.0428(12) Uani 0.80 2 d SP . .
H9A H 0.5426 1.0066 0.4965 0.051 Uiso 0.40 1 d PR . .
H9B H 0.4999 0.9610 0.5089 0.051 Uiso 0.40 1 d PR . .
O10 O 0.9982(6) 0.4846(5) 0.9381(3) 0.046(2) Uani 0.30 1 d P . .
H10A H 0.9511 0.4698 0.9188 0.055 Uiso 0.30 1 d PR . .
H10D H 1.0181 0.5045 0.9220 0.055 Uiso 0.30 1 d PR . .
O11 O 0.4795(5) 0.1380(4) 0.9348(3) 0.036(2) Uani 0.30 1 d P . .
H11A H 0.4809 0.1036 0.9503 0.043 Uiso 0.30 1 d PR . .
H11D H 0.4435 0.1636 0.9351 0.043 Uiso 0.30 1 d PR . .
O12 O 0.6740(6) 0.2556(4) 0.9694(3) 0.042(2) Uani 0.30 1 d P . .
H12A H 0.7146 0.2350 0.9702 0.051 Uiso 0.30 1 d PR . .
H12D H 0.6342 0.2297 0.9624 0.051 Uiso 0.30 1 d PR . .
O13 O 0.8766(6) 0.5261(5) 0.8963(4) 0.052(3) Uani 0.30 1 d P . .
H13A H 0.9222 0.5358 0.9203 0.062 Uiso 0.30 1 d PR . .
H13D H 0.8538 0.4960 0.9045 0.062 Uiso 0.30 1 d PR . .
O14 O 0.4109(5) 0.7876(5) 0.9278(3) 0.043(2) Uani 0.30 1 d P . .
H14A H 0.4348 0.8060 0.9553 0.051 Uiso 0.30 1 d PR . .
H14D H 0.3745 0.7618 0.9273 0.051 Uiso 0.30 1 d PR . .
O15 O 0.6315(6) 0.6779(4) 0.8750(3) 0.041(2) Uani 0.30 1 d P . .
H15A H 0.6481 0.7102 0.8649 0.049 Uiso 0.30 1 d PR . .
H15D H 0.5895 0.6615 0.8515 0.049 Uiso 0.30 1 d PR . .
O16 O 0.1364(6) 0.1750(4) 0.0253(3) 0.038(2) Uani 0.30 1 d P C 1
H16A H 0.1442 0.1552 0.0037 0.046 Uiso 0.30 1 d PR C 1
H16D H 0.1787 0.1972 0.0431 0.046 Uiso 0.30 1 d PR C 1
O17 O 0.1206(5) 0.6569(4) 0.9318(3) 0.040(2) Uani 0.30 1 d P D 1
H17B H 0.0832 0.6726 0.9055 0.061 Uiso 0.30 1 d PR D 1
H17C H 0.1040 0.6561 0.9532 0.061 Uiso 0.30 1 d PR D 1
O18 O 0.1304(6) 0.1636(4) 0.9509(3) 0.039(2) Uani 0.30 1 d P E 2
H18A H 0.1631 0.1866 0.9450 0.047 Uiso 0.30 1 d PR E 2
H18B H 0.0836 0.1574 0.9267 0.047 Uiso 0.30 1 d PR E 2
P1 P 0.72555(6) 0.96184(5) 0.64451(4) 0.0376(2) Uani 1 1 d . . .
P2 P 0.87374(6) 0.67027(5) 0.83941(3) 0.0342(2) Uani 1 1 d . . .
P3 P 0.90466(6) 0.31409(5) 0.63910(3) 0.0343(2) Uani 1 1 d . . .
P4 P 0.60342(6) 0.85981(5) 0.85969(3) 0.0304(2) Uani 1 1 d . . .
Pd1 Pd 0.211853(19) 0.085765(14) 0.703157(10) 0.03438(7) Uani 1 1 d . . .
Pd2 Pd 0.227281(18) 0.171213(14) 0.620176(11) 0.03726(8) Uani 1 1 d . . .
Pd3 Pd 0.43739(2) 0.438588(17) 0.879110(12) 0.04483(9) Uani 1 1 d . . .
Pd4 Pd 0.29293(2) 0.533241(15) 0.802096(12) 0.04106(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 N1 120.0(3) . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C1 C2 C3 120.6(4) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 113.0(4) . .
C4 C3 H3 123.5 . .
C2 C3 H3 123.5 . .
C3 C4 C12 127.1(4) . .
C3 C4 C5 115.5(4) . .
C12 C4 C5 117.0(4) . .
C6 C5 C4 120.9(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 120.5(4) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C11 120.5(4) . .
C6 C7 C8 127.1(4) . .
C11 C7 C8 112.3(3) . .
C9 C8 C7 124.3(4) . .
C9 C8 H8 117.8 . .
C7 C8 H8 117.8 . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 N2 120.3(4) . .
C9 C10 H10 119.9 . .
N2 C10 H10 119.9 . .
C12 C11 C7 120.7(4) . .
C12 C11 N2 115.1(3) . .
C7 C11 N2 124.2(3) . .
N1 C12 C11 120.9(3) . .
N1 C12 C4 118.7(3) . .
C11 C12 C4 120.4(4) . .
N3 C13 C14 120.1(3) . .
N3 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.7(4) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 121.5(4) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C24 C16 C17 117.3(4) . .
C24 C16 C15 118.2(4) . .
C17 C16 C15 124.4(4) . .
C18 C17 C16 119.2(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 124.8(3) . .
C17 C18 H18 117.6 . .
C19 C18 H18 117.6 . .
C20 C19 C23 113.4(4) . .
C20 C19 C18 134.1(4) . .
C23 C19 C18 111.6(4) . .
C21 C20 C19 128.4(4) . .
C21 C20 H20 115.8 . .
C19 C20 H20 115.8 . .
C20 C21 C22 117.3(4) . .
C20 C21 H21 121.4 . .
C22 C21 H21 121.4 . .
C21 C22 N4 120.1(3) . .
C21 C22 H22 120.0 . .
N4 C22 H22 120.0 . .
C24 C23 C19 125.2(4) . .
C24 C23 N4 114.6(3) . .
C19 C23 N4 120.2(3) . .
C23 C24 C16 121.7(3) . .
C23 C24 N3 119.9(3) . .
C16 C24 N3 118.4(3) . .
N5 C25 C26 118.3(3) . .
N5 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
C27 C26 C25 120.7(4) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 122.0(3) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C36 C28 C29 119.8(4) . .
C36 C28 C27 116.7(4) . .
C29 C28 C27 122.5(3) . .
C30 C29 C28 118.1(4) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
C31 C30 C29 121.5(4) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C35 C31 C30 120.1(4) . .
C35 C31 C32 115.8(3) . .
C30 C31 C32 124.1(4) . .
C33 C32 C31 121.0(4) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 120.2(4) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
N6 C34 C33 119.0(3) . .
N6 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C31 C35 C36 121.7(4) . .
C31 C35 N6 123.6(3) . .
C36 C35 N6 114.7(3) . .
C35 C36 C28 118.6(4) . .
C35 C36 N5 121.5(3) . .
C28 C36 N5 119.5(4) . .
N7 C37 C38 121.9(4) . .
N7 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
C37 C38 C39 121.2(4) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C38 C39 C40 120.3(4) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C48 C40 C39 116.3(4) . .
C48 C40 C41 120.8(4) . .
C39 C40 C41 122.0(4) . .
C42 C41 C40 117.6(4) . .
C42 C41 H41 121.2 . .
C40 C41 H41 121.2 . .
C43 C42 C41 121.7(4) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C44 C43 C42 125.7(4) . .
C44 C43 C47 115.5(4) . .
C42 C43 C47 118.8(4) . .
C43 C44 C45 124.2(4) . .
C43 C44 H44 117.9 . .
C45 C44 H44 117.9 . .
C44 C45 C46 118.9(4) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
N8 C46 C45 120.5(4) . .
N8 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C48 C47 N8 115.4(3) . .
C48 C47 C43 120.6(4) . .
N8 C47 C43 123.6(3) . .
C40 C48 C47 120.5(4) . .
C40 C48 N7 123.7(3) . .
C47 C48 N7 115.4(3) . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N9 C50 C51 115.0(3) . .
N9 C50 C49 114.9(3) . .
C51 C50 C49 130.0(3) . .
C52 C51 C51 131.4(5) . 2_656
C52 C51 C50 98.4(3) . .
C51 C51 C50 130.3(5) 2_656 .
N10 C52 C51 116.5(3) . .
N10 C52 C53 121.9(3) . .
C51 C52 C53 121.4(4) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C55 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N11 C55 C56 109.5(3) . .
N11 C55 C54 124.8(3) . .
C56 C55 C54 125.7(4) . .
C55 C56 C57 103.4(4) . .
C55 C56 C61 131.7(4) . .
C57 C56 C61 123.2(4) . .
N12 C57 C56 110.7(3) . .
N12 C57 C58 121.4(3) . .
C56 C57 C58 125.8(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C60 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N15 C60 C61 107.2(3) . .
N15 C60 C59 122.4(3) . .
C61 C60 C59 130.3(4) . .
C60 C61 C62 108.6(4) . .
C60 C61 C56 130.3(4) . .
C62 C61 C56 119.9(4) . .
C61 C62 N16 102.7(3) . .
C61 C62 C63 132.9(4) . .
N16 C62 C63 124.4(3) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 H64A 109.5 . .
C65 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C65 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 N13 111.1(3) . .
C66 C65 C64 127.3(4) . .
N13 C65 C64 120.4(3) . .
C67 C66 C65 110.1(4) . .
C67 C66 C66 125.9(5) . 2_656
C65 C66 C66 123.8(4) . 2_656
C66 C67 N14 108.0(3) . .
C66 C67 C68 137.9(5) . .
N14 C67 C68 113.3(4) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C12 N1 C1 120.2(3) . .
C12 N1 Pd1 112.7(2) . .
C1 N1 Pd1 127.1(2) . .
C10 N2 C11 119.0(2) . .
C10 N2 Pd1 129.9(2) . .
C11 N2 Pd1 110.6(2) . .
C13 N3 C24 122.0(2) . .
C13 N3 Pd2 126.92(19) . .
C24 N3 Pd2 111.10(18) . .
C22 N4 C23 120.3(2) . .
C22 N4 Pd2 128.7(2) . .
C23 N4 Pd2 111.00(19) . .
C25 N5 C36 120.9(2) . .
C25 N5 Pd3 132.13(19) . .
C36 N5 Pd3 106.98(18) . .
C34 N6 C35 120.0(2) . .
C34 N6 Pd3 129.4(2) . .
C35 N6 Pd3 110.55(18) . .
C37 N7 C48 116.5(3) . .
C37 N7 Pd4 130.5(2) . .
C48 N7 Pd4 112.8(2) . .
C46 N8 C47 116.8(2) . .
C46 N8 Pd4 129.8(2) . .
C47 N8 Pd4 113.0(2) . .
C50 N9 N10 106.8(3) . .
C50 N9 Pd1 137.6(2) . .
N10 N9 Pd1 115.1(2) . .
C52 N10 N9 103.1(2) . .
C52 N10 Pd2 136.4(2) . .
N9 N10 Pd2 119.7(3) . .
C55 N11 N12 106.2(3) . .
C55 N11 Pd2 124.8(2) . .
N12 N11 Pd2 120.9(3) . .
C57 N12 N11 108.0(3) . .
C57 N12 Pd1 137.0(2) . .
N11 N12 Pd1 114.9(2) . .
N14 N13 C65 102.9(3) . .
N14 N13 Pd4 119.6(3) . .
C65 N13 Pd4 132.54(19) . .
N13 N14 C67 107.2(3) . .
N13 N14 Pd3 118.2(3) . .
C67 N14 Pd3 132.40(19) . .
N16 N15 C60 114.3(3) . .
N16 N15 Pd3 118.8(3) . .
C60 N15 Pd3 126.4(2) . .
N15 N16 C62 106.8(3) . .
N15 N16 Pd4 120.4(3) . .
C62 N16 Pd4 128.1(2) . .
H1A O1 H1B 109.4 . .
H2D O2 H2A 109.5 . .
H3A O3 H3D 109.4 . .
H4A O4 H4D 109.5 . .
H5A O5 H5E 109.3 . .
H6A O6 H6B 113.6 . .
H7A O7 H7B 109.3 . .
H8A O8 H8B 109.6 . .
H9A O9 H9B 109.5 . .
H10A O10 H10D 109.6 . .
H11A O11 H11D 109.3 . .
H12A O12 H12D 109.6 . .
H13A O13 H13D 109.5 . .
H14A O14 H14D 109.6 . .
H15A O15 H15D 109.5 . .
H1B O16 H16A 87.5 . .
H1B O16 H16D 142.0 . .
H16A O16 H16D 109.4 . .
H17B O17 H17C 109.5 . .
H18A O18 H18B 114.9 . .
F6 P1 F1 94.92(14) . .
F6 P1 F5 89.93(15) . .
F1 P1 F5 91.67(14) . .
F6 P1 F2 96.40(14) . .
F1 P1 F2 99.43(14) . .
F5 P1 F2 166.67(14) . .
F6 P1 F3 174.95(15) . .
F1 P1 F3 89.20(13) . .
F5 P1 F3 92.87(14) . .
F2 P1 F3 80.02(14) . .
F6 P1 F4 89.21(13) . .
F1 P1 F4 175.03(13) . .
F5 P1 F4 85.56(13) . .
F2 P1 F4 82.81(13) . .
F3 P1 F4 86.81(13) . .
F10 P2 F9 93.09(15) . .
F10 P2 F8 93.12(13) . .
F9 P2 F8 93.15(14) . .
F10 P2 F12 90.95(15) . .
F9 P2 F12 175.24(14) . .
F8 P2 F12 89.14(14) . .
F10 P2 F11 95.64(13) . .
F9 P2 F11 91.03(14) . .
F8 P2 F11 170.07(13) . .
F12 P2 F11 86.07(14) . .
F10 P2 F7 177.31(14) . .
F9 P2 F7 89.44(14) . .
F8 P2 F7 85.83(12) . .
F12 P2 F7 86.56(13) . .
F11 P2 F7 85.21(12) . .
F15 P3 F13 97.83(15) . .
F15 P3 F16 88.40(15) . .
F13 P3 F16 91.86(14) . .
F15 P3 F17 171.26(13) . .
F13 P3 F17 90.66(14) . .
F16 P3 F17 89.29(14) . .
F15 P3 F18 97.59(15) . .
F13 P3 F18 98.79(14) . .
F16 P3 F18 166.91(12) . .
F17 P3 F18 83.04(14) . .
F15 P3 F14 84.98(13) . .
F13 P3 F14 177.18(14) . .
F16 P3 F14 88.05(12) . .
F17 P3 F14 86.52(12) . .
F18 P3 F14 80.93(13) . .
F19 P4 F23 90.74(13) . .
F19 P4 F21 93.28(13) . .
F23 P4 F21 86.69(13) . .
F19 P4 F24 92.26(13) . .
F23 P4 F24 175.77(14) . .
F21 P4 F24 90.16(13) . .
F19 P4 F22 85.26(14) . .
F23 P4 F22 97.28(13) . .
F21 P4 F22 175.77(14) . .
F24 P4 F22 85.94(13) . .
F19 P4 F20 177.92(14) . .
F23 P4 F20 88.58(13) . .
F21 P4 F20 84.71(13) . .
F24 P4 F20 88.32(13) . .
F22 P4 F20 96.78(14) . .
N12 Pd1 N9 83.30(14) . .
N12 Pd1 N1 98.44(14) . .
N9 Pd1 N1 178.02(13) . .
N12 Pd1 N2 176.64(14) . .
N9 Pd1 N2 97.75(14) . .
N1 Pd1 N2 80.45(14) . .
N12 Pd1 Pd2 63.33(11) . .
N9 Pd1 Pd2 63.53(9) . .
N1 Pd1 Pd2 118.07(9) . .
N2 Pd1 Pd2 120.00(10) . .
N10 Pd2 N11 86.86(15) . .
N10 Pd2 N3 98.08(15) . .
N11 Pd2 N3 173.52(14) . .
N10 Pd2 N4 175.93(13) . .
N11 Pd2 N4 92.18(14) . .
N3 Pd2 N4 83.18(14) . .
N10 Pd2 Pd1 61.43(12) . .
N11 Pd2 Pd1 59.73(11) . .
N3 Pd2 Pd1 119.10(10) . .
N4 Pd2 Pd1 121.33(10) . .
N14 Pd3 N5 94.16(14) . .
N14 Pd3 N15 87.02(14) . .
N5 Pd3 N15 177.64(13) . .
N14 Pd3 N6 179.04(13) . .
N5 Pd3 N6 86.25(13) . .
N15 Pd3 N6 92.54(14) . .
N13 Pd4 N7 174.74(14) . .
N13 Pd4 N16 90.18(15) . .
N7 Pd4 N16 95.04(15) . .
N13 Pd4 N8 92.98(14) . .
N7 Pd4 N8 81.78(14) . .
N16 Pd4 N8 176.35(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(6) .
C1 N1 1.395(4) .
C1 H1 0.9300 .
C2 C3 1.461(6) .
C2 H2 0.9300 .
C3 C4 1.322(6) .
C3 H3 0.9300 .
C4 C12 1.391(5) .
C4 C5 1.441(5) .
C5 C6 1.369(6) .
C5 H5 0.9300 .
C6 C7 1.343(6) .
C6 H6 0.9300 .
C7 C11 1.393(5) .
C7 C8 1.466(5) .
C8 C9 1.388(5) .
C8 H8 0.9300 .
C9 C10 1.379(6) .
C9 H9 0.9300 .
C10 N2 1.387(5) .
C10 H10 0.9300 .
C11 C12 1.379(5) .
C11 N2 1.443(4) .
C12 N1 1.311(4) .
C13 N3 1.386(5) .
C13 C14 1.410(6) .
C13 H13 0.9300 .
C14 C15 1.392(5) .
C14 H14 0.9300 .
C15 C16 1.483(6) .
C15 H15 0.9300 .
C16 C24 1.397(6) .
C16 C17 1.425(6) .
C17 C18 1.382(5) .
C17 H17 0.9300 .
C18 C19 1.441(5) .
C18 H18 0.9300 .
C19 C20 1.410(6) .
C19 C23 1.422(5) .
C20 C21 1.376(6) .
C20 H20 0.9300 .
C21 C22 1.392(5) .
C21 H21 0.9300 .
C22 N4 1.398(4) .
C22 H22 0.9300 .
C23 C24 1.343(6) .
C23 N4 1.469(4) .
C24 N3 1.469(4) .
C25 N5 1.389(4) .
C25 C26 1.411(6) .
C25 H25 0.9300 .
C26 C27 1.373(6) .
C26 H26 0.9300 .
C27 C28 1.418(6) .
C27 H27 0.9300 .
C28 C36 1.405(5) .
C28 C29 1.414(6) .
C29 C30 1.397(6) .
C29 H29 0.9300 .
C30 C31 1.367(5) .
C30 H30 0.9300 .
C31 C35 1.351(6) .
C31 C32 1.467(6) .
C32 C33 1.369(5) .
C32 H32 0.9300 .
C33 C34 1.412(6) .
C33 H33 0.9300 .
C34 N6 1.380(4) .
C34 H34 0.9300 .
C35 C36 1.394(6) .
C35 N6 1.396(4) .
C36 N5 1.442(4) .
C37 N7 1.357(5) .
C37 C38 1.358(6) .
C37 H37 0.9300 .
C38 C39 1.381(6) .
C38 H38 0.9300 .
C39 C40 1.416(6) .
C39 H39 0.9300 .
C40 C48 1.367(6) .
C40 C41 1.423(5) .
C41 C42 1.417(6) .
C41 H41 0.9300 .
C42 C43 1.381(6) .
C42 H42 0.9300 .
C43 C44 1.345(6) .
C43 C47 1.409(6) .
C44 C45 1.375(6) .
C44 H44 0.9300 .
C45 C46 1.397(6) .
C45 H45 0.9300 .
C46 N8 1.387(4) .
C46 H46 0.9300 .
C47 C48 1.390(6) .
C47 N8 1.398(4) .
C48 N7 1.437(4) .
C49 C50 1.516(6) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N9 1.274(4) .
C50 C51 1.441(6) .
C51 C52 1.356(5) .
C51 C51 1.363(8) 2_656
C52 N10 1.354(4) .
C52 C53 1.505(6) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C55 1.525(5) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 N11 1.367(4) .
C55 C56 1.392(5) .
C56 C57 1.402(5) .
C56 C61 1.473(6) .
C57 N12 1.308(4) .
C57 C58 1.517(5) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.511(6) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 N15 1.324(4) .
C60 C61 1.366(5) .
C61 C62 1.439(6) .
C62 N16 1.463(4) .
C62 C63 1.536(6) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.508(6) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 C66 1.358(6) .
C65 N13 1.463(4) .
C66 C67 1.327(6) .
C66 C66 1.452(8) 2_656
C67 N14 1.493(5) .
C67 C68 1.517(5) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
F1 P1 1.508(2) .
F2 P1 1.585(3) .
F3 P1 1.591(2) .
F4 P1 1.742(3) .
F5 P1 1.570(3) .
F6 P1 1.475(2) .
F7 P2 1.689(3) .
F8 P2 1.547(3) .
F9 P2 1.449(3) .
F10 P2 1.434(3) .
F11 P2 1.592(2) .
F12 P2 1.554(3) .
F13 P3 1.469(3) .
F14 P3 1.691(3) .
F15 P3 1.413(2) .
F16 P3 1.533(3) .
F17 P3 1.622(2) .
F18 P3 1.654(3) .
F19 P4 1.464(3) .
F20 P4 1.596(3) .
F21 P4 1.529(2) .
F22 P4 1.577(2) .
F23 P4 1.511(3) .
F24 P4 1.540(3) .
N1 Pd1 2.067(4) .
N2 Pd1 2.068(4) .
N3 Pd2 1.982(3) .
N4 Pd2 2.067(3) .
N5 Pd3 1.971(3) .
N6 Pd3 2.025(3) .
N7 Pd4 1.967(4) .
N8 Pd4 2.017(4) .
N9 N10 1.439(5) .
N9 Pd1 1.950(4) .
N10 Pd2 1.952(3) .
N11 N12 1.380(5) .
N11 Pd2 1.978(4) .
N12 Pd1 1.943(4) .
N13 N14 1.427(4) .
N13 Pd4 1.883(4) .
N14 Pd3 1.932(3) .
N15 N16 1.298(5) .
N15 Pd3 2.004(4) .
N16 Pd4 1.972(4) .
O1 H1A 0.8501 .
O1 H1B 0.8498 .
O2 H2D 0.8501 .
O2 H2A 0.8500 .
O3 H3A 0.8503 .
O3 H3D 0.8510 .
O4 H4A 0.8489 .
O4 H4D 0.8489 .
O5 H5A 0.8504 .
O5 H5E 0.8505 .
O6 H6A 0.8498 .
O6 H6B 0.8509 .
O7 H7A 0.8515 .
O7 H7B 0.8509 .
O8 H8A 0.8490 .
O8 H8B 0.8497 .
O9 H9A 0.8500 .
O9 H9B 0.8499 .
O10 H10A 0.8498 .
O10 H10D 0.8494 .
O11 H11A 0.8505 .
O11 H11D 0.8502 .
O12 H12A 0.8493 .
O12 H12D 0.8492 .
O13 H13A 0.8484 .
O13 H13D 0.8512 .
O14 H14A 0.8474 .
O14 H14D 0.8496 .
O15 H15A 0.8505 .
O15 H15D 0.8493 .
O16 H16A 0.8519 .
O16 H16D 0.8497 .
O17 H17B 0.8500 .
O17 H17C 0.8498 .
O18 H18A 0.8500 .
O18 H18B 0.8500 .
Pd1 Pd2 3.2392(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O13 0.85 1.68 2.174(13) 114.4 .
O13 H13A O10 0.85 1.63 2.174(13) 119.2 .
O1 H1A O7 0.85 2.56 2.995(9) 113.1 1_454
O7 H7A O1 0.85 2.33 2.995(9) 134.7 1_656
O11 H11A O9 0.85 2.56 3.409(8) 174.5 2_646
O17 H17B F10 0.85 2.12 2.712(9) 126.7 1_455
O8 H8A O5 0.85 2.42 3.013(10) 127.4 1_556
O18 H18A F15 0.85 2.45 3.135(10) 137.5 2_656
