#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/30/2213001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213001
loop_
_publ_author_name
'Hai-Ping Huang'
'Hong-Wei Ma'
'Yi-Zhi Li'
_publ_section_title
;cis-Bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')bis[(4,4'-dimethyl-2,2'-bipyridine-κ²N,N')palladium(II)]
 trans-bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')bis[(4,4'-dimethyl-2,2'-bipyridine-κ²N,N')palladium(II)]
 tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate
;
_journal_coeditor_code           SI2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1089
_journal_page_last               m1091
_journal_paper_doi               10.1107/S1600536807011841
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C56 H50 N8)]2 (B F4)4, 8C2 H3 N, H2 O'
_chemical_formula_moiety
'2(C56 H50 N8 Pd2 2+), 4(B F4 -), 8(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C128 H126 B4 F16 N24 O Pd4'
_chemical_formula_weight         2789.37
_chemical_name_systematic
;
cis-Bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')bis[(4,4'-dimethyl-2,2'-
bipyridine-κ²N,N')palladium(II)]
trans-bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')-bis[(4,4'-dimethyl-2,2'-
bipyridine-κ²N,N')palladium(II)] tetrakis(tetrafluoridoborate)
acetonitrile octasolvate monohydrate
;
_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                 99.411(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7413(10)
_cell_length_b                   21.5244(7)
_cell_length_c                   28.4239(11)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.73
_cell_volume                     13726.0(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1999)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0526
_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       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1629
_refine_ls_number_reflns         26322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.09P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                19111
_reflns_number_total             26322
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 21/c'
_cod_database_code               2213001
_cod_database_fobs_code          2213001
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
B B1 0.8861(2) 0.5952(3) 0.38599(19) 0.0523(12) Uani d . 1
B B2 0.3313(2) 0.8558(3) 0.1132(2) 0.0590(14) Uani d . 1
B B3 0.1086(2) 0.8015(3) 0.3835(2) 0.0534(12) Uani d . 1
B B4 0.6527(2) 0.5357(3) 0.1392(2) 0.0616(15) Uani d . 1
C C1 0.0645(2) 0.3523(2) 0.42409(16) 0.0466(9) Uani d . 1
H H1 0.0741 0.3117 0.4338 0.056 Uiso calc R 1
C C2 0.07371(18) 0.3972(2) 0.45786(18) 0.0522(11) Uani d . 1
H H2 0.0901 0.3877 0.4892 0.063 Uiso calc R 1
C C3 0.0580(2) 0.4581(3) 0.44445(16) 0.0601(12) Uani d . 1
C C4 0.0676(2) 0.5122(2) 0.47776(17) 0.0536(11) Uani d . 1
H H4B 0.0496 0.5038 0.5054 0.064 Uiso calc R 1
H H4C 0.0498 0.5487 0.4620 0.064 Uiso calc R 1
H H4A 0.1096 0.5190 0.4873 0.064 Uiso calc R 1
C C5 0.0318(2) 0.4679(2) 0.39838(17) 0.0566(11) Uani d . 1
H H5 0.0188 0.5075 0.3887 0.068 Uiso calc R 1
C C6 0.0245(2) 0.4199(2) 0.36620(17) 0.0555(11) Uani d . 1
C C7 -0.0010(2) 0.4266(2) 0.31467(14) 0.0468(9) Uani d . 1
C C8 -0.0295(2) 0.4792(2) 0.29735(16) 0.0561(11) Uani d . 1
H H8 -0.0324 0.5131 0.3171 0.067 Uiso calc R 1
C C9 -0.0552(2) 0.4813(3) 0.24783(18) 0.0610(12) Uani d . 1
C C10 -0.0893(2) 0.5372(2) 0.22877(18) 0.0582(11) Uani d . 1
H H10A -0.0813 0.5461 0.1973 0.087 Uiso calc R 1
H H10B -0.0775 0.5720 0.2493 0.087 Uiso calc R 1
H H10C -0.1312 0.5297 0.2274 0.087 Uiso calc R 1
C C11 -0.0485(2) 0.4291(2) 0.22203(18) 0.0553(11) Uani d . 1
H H11 -0.0641 0.4283 0.1897 0.066 Uiso calc R 1
C C12 -0.01926(15) 0.37742(19) 0.24274(15) 0.0402(8) Uani d . 1
H H12 -0.0153 0.3430 0.2237 0.048 Uiso calc R 1
C C13 -0.08035(19) 0.1970(2) 0.42608(16) 0.0503(10) Uani d . 1
H H13 -0.0413 0.1834 0.4352 0.060 Uiso calc R 1
C C14 -0.1161(2) 0.2048(2) 0.4596(2) 0.0613(12) Uani d . 1
H H14 -0.1005 0.1997 0.4917 0.074 Uiso calc R 1
C C15 -0.1759(2) 0.2205(3) 0.44617(18) 0.0630(13) Uani d . 1
C C16 -0.2108(3) 0.2393(4) 0.48250(17) 0.083(2) Uani d . 1
H H16A -0.2240 0.2814 0.4768 0.125 Uiso calc R 1
H H16B -0.1866 0.2363 0.5134 0.125 Uiso calc R 1
H H16C -0.2447 0.2124 0.4812 0.125 Uiso calc R 1
C C17 -0.1970(2) 0.2324(2) 0.40073(16) 0.0491(10) Uani d . 1
H H17 -0.2363 0.2451 0.3915 0.059 Uiso calc R 1
C C18 -0.1586(2) 0.2255(3) 0.36657(18) 0.0608(12) Uani d . 1
C C19 -0.1755(2) 0.2395(2) 0.31719(17) 0.0527(11) Uani d . 1
C C20 -0.2302(2) 0.26543(18) 0.29774(16) 0.0476(10) Uani d . 1
H H20 -0.2588 0.2733 0.3169 0.057 Uiso calc R 1
C C21 -0.2417(2) 0.2797(2) 0.24876(17) 0.0524(10) Uani d . 1
C C22 -0.3017(2) 0.3077(2) 0.22852(16) 0.0506(10) Uani d . 1
H H22A -0.2992 0.3521 0.2304 0.076 Uiso calc R 1
H H22B -0.3312 0.2932 0.2465 0.076 Uiso calc R 1
H H22C -0.3126 0.2954 0.1958 0.076 Uiso calc R 1
C C23 -0.1993(2) 0.2656(2) 0.22335(17) 0.0507(10) Uani d . 1
H H23 -0.2063 0.2737 0.1908 0.061 Uiso calc R 1
C C24 -0.1464(2) 0.23993(19) 0.24267(16) 0.0455(9) Uani d . 1
H H24 -0.1187 0.2298 0.2232 0.055 Uiso calc R 1
C C25 0.14342(18) 0.3007(2) 0.25044(17) 0.0538(11) Uani d . 1
H H25 0.1425 0.2899 0.2820 0.065 Uiso calc R 1
C C26 0.18882(18) 0.3386(2) 0.23994(16) 0.0513(11) Uani d . 1
H H26 0.2172 0.3545 0.2643 0.062 Uiso calc R 1
C C27 0.1915(2) 0.3529(2) 0.19118(17) 0.0524(10) Uani d . 1
C C28 0.2427(2) 0.3835(2) 0.17720(19) 0.0595(12) Uani d . 1
H H28A 0.2695 0.3529 0.1684 0.089 Uiso calc R 1
H H28B 0.2626 0.4076 0.2034 0.089 Uiso calc R 1
H H28C 0.2297 0.4103 0.1505 0.089 Uiso calc R 1
C C29 0.14989(19) 0.3290(2) 0.15852(17) 0.0515(10) Uani d . 1
H H29 0.1507 0.3372 0.1265 0.062 Uiso calc R 1
C C30 0.1041(2) 0.2913(2) 0.17092(16) 0.0541(11) Uani d . 1
H H30 0.0759 0.2747 0.1468 0.065 Uiso calc R 1
C C31 0.10005(19) 0.2790(2) 0.21546(15) 0.0463(9) Uani d . 1
C C32 0.05178(17) 0.23785(18) 0.22747(15) 0.0420(9) Uani d . 1
C C33 0.0247(2) 0.1906(2) 0.20167(17) 0.0512(10) Uani d . 1
H H33 0.0317 0.1766 0.1722 0.061 Uiso calc R 1
C C34 -0.01697(17) 0.1668(2) 0.22900(17) 0.0474(10) Uani d . 1
C C35 -0.05772(19) 0.1121(2) 0.21796(16) 0.0473(9) Uani d . 1
C C36 -0.0843(2) 0.1015(2) 0.17090(18) 0.0567(12) Uani d . 1
H H36 -0.0747 0.1269 0.1468 0.068 Uiso calc R 1
C C37 -0.1243(2) 0.0539(3) 0.15965(18) 0.0603(12) Uani d . 1
H H37 -0.1425 0.0481 0.1282 0.072 Uiso calc R 1
C C38 -0.1379(2) 0.0142(2) 0.19545(17) 0.0564(11) Uani d . 1
H H38 -0.1647 -0.0183 0.1877 0.068 Uiso calc R 1
C C39 -0.1111(2) 0.0234(2) 0.24251(18) 0.0613(13) Uani d . 1
H H39 -0.1200 -0.0028 0.2664 0.074 Uiso calc R 1
C C40 -0.0711(2) 0.0721(2) 0.25347(16) 0.0496(10) Uani d . 1
H H40 -0.0530 0.0781 0.2849 0.059 Uiso calc R 1
C C41 0.22815(18) 0.1969(2) 0.39971(15) 0.0444(9) Uani d . 1
H H41 0.2244 0.1545 0.4047 0.053 Uiso calc R 1
C C42 0.2839(2) 0.2238(2) 0.40443(17) 0.0517(10) Uani d . 1
H H42 0.3180 0.2000 0.4129 0.062 Uiso calc R 1
C C43 0.2880(2) 0.2860(2) 0.39641(18) 0.0581(12) Uani d . 1
C C44 0.3483(3) 0.3153(3) 0.4091(2) 0.0736(16) Uani d . 1
H H44A 0.3734 0.2892 0.4313 0.110 Uiso calc R 1
H H44B 0.3444 0.3552 0.4233 0.110 Uiso calc R 1
H H44C 0.3658 0.3203 0.3808 0.110 Uiso calc R 1
C C45 0.2393(2) 0.3238(2) 0.38443(17) 0.0551(11) Uani d . 1
H H45 0.2437 0.3662 0.3797 0.066 Uiso calc R 1
C C46 0.1831(2) 0.2967(2) 0.37964(15) 0.0481(10) Uani d . 1
H H46 0.1492 0.3209 0.3712 0.058 Uiso calc R 1
C C47 0.17782(19) 0.2335(2) 0.38740(16) 0.0481(10) Uani d . 1
C C48 0.1193(2) 0.1990(2) 0.38359(18) 0.0578(12) Uani d . 1
C C49 0.1117(2) 0.1417(2) 0.4002(2) 0.0618(12) Uani d . 1
H H49 0.1406 0.1162 0.4174 0.074 Uiso calc R 1
C C50 0.0517(2) 0.1284(2) 0.38644(17) 0.0539(11) Uani d . 1
C C51 0.02168(19) 0.06853(18) 0.39114(15) 0.0434(9) Uani d . 1
C C52 0.0553(2) 0.0137(2) 0.39328(14) 0.0521(11) Uani d . 1
H H52A 0.0961 0.0162 0.3933 0.062 Uiso calc R 1
C C53 0.02887(17) -0.04441(19) 0.39538(15) 0.0425(9) Uani d . 1
H H53A 0.0526 -0.0799 0.3982 0.051 Uiso calc R 1
C C54 -0.03233(18) -0.05022(19) 0.39328(14) 0.0412(8) Uani d . 1
H H54A -0.0495 -0.0893 0.3946 0.049 Uiso calc R 1
C C55 -0.0692(2) 0.0049(2) 0.38896(16) 0.0531(10) Uani d . 1
H H55A -0.1106 0.0021 0.3849 0.064 Uiso calc R 1
C C56 -0.04014(19) 0.0629(2) 0.39121(16) 0.0460(9) Uani d . 1
H H56A -0.0625 0.0988 0.3928 0.055 Uiso calc R 1
C C57 0.53365(17) 0.6213(2) 0.43112(13) 0.0424(9) Uani d . 1
H H57 0.5243 0.6615 0.4393 0.051 Uiso calc R 1
C C58 0.55737(17) 0.57808(17) 0.46696(12) 0.0371(8) Uani d . 1
H H58 0.5652 0.5912 0.4985 0.044 Uiso calc R 1
C C59 0.5690(2) 0.5184(2) 0.45670(16) 0.0494(10) Uani d . 1
C C60 0.58974(18) 0.4698(2) 0.49321(14) 0.0435(9) Uani d . 1
H H60A 0.5980 0.4887 0.5242 0.065 Uiso calc R 1
H H60B 0.6253 0.4506 0.4859 0.065 Uiso calc R 1
H H60C 0.5592 0.4389 0.4930 0.065 Uiso calc R 1
C C61 0.56055(18) 0.50174(19) 0.40879(14) 0.0429(9) Uani d . 1
H H61 0.5695 0.4615 0.4004 0.051 Uiso calc R 1
C C62 0.53950(17) 0.5431(2) 0.37420(14) 0.0430(9) Uani d . 1
C C63 0.5358(2) 0.5327(2) 0.32206(17) 0.0564(11) Uani d . 1
C C64 0.5544(2) 0.4786(2) 0.30419(17) 0.0521(10) Uani d . 1
H H64 0.5670 0.4454 0.3243 0.063 Uiso calc R 1
C C65 0.5543(2) 0.4736(3) 0.25371(19) 0.0628(13) Uani d . 1
C C66 0.5758(2) 0.4144(2) 0.23146(18) 0.0560(11) Uani d . 1
H H66A 0.5729 0.4200 0.1977 0.084 Uiso calc R 1
H H66B 0.5514 0.3799 0.2376 0.084 Uiso calc R 1
H H66C 0.6165 0.4064 0.2452 0.084 Uiso calc R 1
C C67 0.5322(2) 0.5248(2) 0.22625(18) 0.0557(11) Uani d . 1
H H67 0.5313 0.5241 0.1934 0.067 Uiso calc R 1
C C68 0.5127(2) 0.5740(3) 0.24619(17) 0.0582(12) Uani d . 1
H H68 0.4970 0.6066 0.2265 0.070 Uiso calc R 1
C C69 0.6506(2) 0.7558(2) 0.42360(17) 0.0529(11) Uani d . 1
H H69 0.6151 0.7699 0.4320 0.063 Uiso calc R 1
C C70 0.6985(2) 0.7438(2) 0.45859(18) 0.0559(11) Uani d . 1
H H70 0.6942 0.7484 0.4904 0.067 Uiso calc R 1
C C71 0.7528(2) 0.7251(2) 0.44778(18) 0.0569(11) Uani d . 1
C C72 0.8065(2) 0.7178(3) 0.48535(18) 0.0618(13) Uani d . 1
H H72A 0.8078 0.7511 0.5080 0.093 Uiso calc R 1
H H72B 0.8418 0.7190 0.4708 0.093 Uiso calc R 1
H H72C 0.8046 0.6788 0.5013 0.093 Uiso calc R 1
C C73 0.7572(2) 0.7205(2) 0.39987(17) 0.0567(12) Uani d . 1
H H73 0.7936 0.7120 0.3903 0.068 Uiso calc R 1
C C74 0.70605(19) 0.7289(2) 0.36666(18) 0.0513(10) Uani d . 1
C C75 0.7059(2) 0.7172(2) 0.31497(18) 0.0563(12) Uani d . 1
C C76 0.7518(2) 0.6926(3) 0.29570(18) 0.0664(14) Uani d . 1
H H76 0.7876 0.6837 0.3155 0.080 Uiso calc R 1
C C77 0.7465(2) 0.6806(3) 0.2477(2) 0.0650(14) Uani d . 1
C C78 0.7946(2) 0.6500(3) 0.22785(17) 0.0604(12) Uani d . 1
H H78A 0.8256 0.6379 0.2533 0.091 Uiso calc R 1
H H78B 0.8105 0.6782 0.2070 0.091 Uiso calc R 1
H H78C 0.7792 0.6138 0.2103 0.091 Uiso calc R 1
C C79 0.6919(2) 0.6918(2) 0.22046(16) 0.0511(11) Uani d . 1
H H79 0.6857 0.6839 0.1879 0.061 Uiso calc R 1
C C80 0.6460(2) 0.7150(2) 0.24195(17) 0.0586(12) Uani d . 1
H H80 0.6094 0.7221 0.2227 0.070 Uiso calc R 1
C C81 0.57370(17) 0.87549(18) 0.24264(14) 0.0398(8) Uani d . 1
H H81 0.5774 0.8686 0.2753 0.048 Uiso calc R 1
C C82 0.60421(17) 0.92430(19) 0.22554(14) 0.0400(8) Uani d . 1
H H82 0.6283 0.9501 0.2468 0.048 Uiso calc R 1
C C83 0.59866(18) 0.9345(2) 0.17673(15) 0.0448(9) Uani d . 1
C C84 0.6291(2) 0.9876(2) 0.15822(18) 0.0571(11) Uani d . 1
H H84A 0.6296 1.0222 0.1796 0.086 Uiso calc R 1
H H84B 0.6082 0.9990 0.1273 0.086 Uiso calc R 1
H H84C 0.6692 0.9760 0.1557 0.086 Uiso calc R 1
C C85 0.56261(16) 0.89598(18) 0.14502(14) 0.0401(8) Uani d . 1
H H85 0.5589 0.9028 0.1124 0.048 Uiso calc R 1
C C86 0.53210(19) 0.8472(3) 0.16213(18) 0.0578(12) Uani d . 1
H H86 0.5080 0.8213 0.1409 0.069 Uiso calc R 1
C C87 0.5376(2) 0.8369(3) 0.21094(18) 0.0599(13) Uani d . 1
C C88 0.5030(2) 0.7863(2) 0.22573(16) 0.0470(9) Uani d . 1
C C89 0.44953(19) 0.7604(2) 0.20472(19) 0.0559(11) Uani d . 1
H H89 0.4274 0.7721 0.1756 0.067 Uiso calc R 1
C C90 0.4349(2) 0.7151(3) 0.23363(17) 0.0606(13) Uani d . 1
C C91 0.3813(2) 0.6760(2) 0.22708(17) 0.0534(11) Uani d . 1
C C92 0.3549(2) 0.6607(2) 0.18099(19) 0.0606(12) Uani d . 1
H H92 0.3712 0.6755 0.1552 0.073 Uiso calc R 1
C C93 0.3047(2) 0.6237(3) 0.17337(18) 0.0595(12) Uani d . 1
H H93 0.2871 0.6138 0.1424 0.071 Uiso calc R 1
C C94 0.2802(2) 0.6011(2) 0.21186(16) 0.0548(11) Uani d . 1
H H94 0.2465 0.5759 0.2067 0.066 Uiso calc R 1
C C95 0.3066(2) 0.6165(2) 0.25799(17) 0.0507(10) Uani d . 1
H H95 0.2903 0.6017 0.2838 0.061 Uiso calc R 1
C C96 0.3571(3) 0.6535(3) 0.2658(2) 0.0656(13) Uani d . 1
H H96 0.3748 0.6634 0.2968 0.079 Uiso calc R 1
C C97 0.3367(2) 0.7647(3) 0.39880(18) 0.0632(13) Uani d . 1
H H97 0.3378 0.8077 0.3961 0.076 Uiso calc R 1
C C98 0.2844(2) 0.7355(3) 0.40587(18) 0.0613(13) Uani d . 1
H H98 0.2508 0.7589 0.4088 0.074 Uiso calc R 1
C C99 0.2827(2) 0.6709(2) 0.40854(17) 0.0530(10) Uani d . 1
C C100 0.2284(2) 0.6403(3) 0.42401(17) 0.0558(11) Uani d . 1
H H10D 0.2353 0.5965 0.4281 0.084 Uiso calc R 1
H H10E 0.1940 0.6471 0.4000 0.084 Uiso calc R 1
H H10F 0.2216 0.6581 0.4536 0.084 Uiso calc R 1
C C101 0.3331(2) 0.6365(2) 0.40527(18) 0.0591(12) Uani d . 1
H H101 0.3318 0.5935 0.4077 0.071 Uiso calc R 1
C C102 0.3856(2) 0.6650(2) 0.39838(18) 0.0617(13) Uani d . 1
H H102 0.4191 0.6414 0.3956 0.074 Uiso calc R 1
C C103 0.38751(19) 0.72996(19) 0.39569(14) 0.0433(9) Uani d . 1
C C104 0.44139(19) 0.76244(19) 0.38657(15) 0.0451(9) Uani d . 1
C C105 0.4559(2) 0.8228(3) 0.39735(18) 0.0619(12) Uani d . 1
H H105 0.4338 0.8508 0.4123 0.074 Uiso calc R 1
C C106 0.5099(2) 0.8351(2) 0.38181(17) 0.0525(10) Uani d . 1
C C107 0.5415(2) 0.89605(19) 0.38341(15) 0.0453(9) Uani d . 1
C C108 0.5125(2) 0.9488(2) 0.39519(18) 0.0545(11) Uani d . 1
H H108 0.4735 0.9457 0.4010 0.065 Uiso calc R 1
C C109 0.5408(2) 1.0069(2) 0.39862(17) 0.0558(11) Uani d . 1
H H109 0.5214 1.0423 0.4071 0.067 Uiso calc R 1
C C110 0.5990(2) 1.0099(2) 0.38893(17) 0.0517(10) Uani d . 1
H H110 0.6181 1.0482 0.3899 0.062 Uiso calc R 1
C C111 0.6285(2) 0.95784(19) 0.37802(16) 0.0477(10) Uani d . 1
H H111 0.6679 0.9608 0.3732 0.057 Uiso calc R 1
C C112 0.60011(19) 0.9008(2) 0.37405(18) 0.0537(11) Uani d . 1
H H112 0.6197 0.8659 0.3652 0.064 Uiso calc R 1
C C113 0.7439(3) 0.9744(3) 0.95952(18) 0.0661(13) Uani d . 1
H H11A 0.7236 0.9402 0.9422 0.099 Uiso calc R 1
H H11B 0.7836 0.9774 0.9524 0.099 Uiso calc R 1
H H11C 0.7227 1.0122 0.9503 0.099 Uiso calc R 1
C C114 0.7465(2) 0.9640(2) 1.01218(18) 0.0570(11) Uani d . 1
C C115 0.2825(2) 0.0210(2) 0.19668(15) 0.0510(10) Uani d . 1
H H11D 0.2490 0.0438 0.2043 0.077 Uiso calc R 1
H H11E 0.3088 0.0105 0.2256 0.077 Uiso calc R 1
H H11F 0.2687 -0.0164 0.1800 0.077 Uiso calc R 1
C C116 0.31395(18) 0.0586(2) 0.16690(16) 0.0462(9) Uani d . 1
C C117 0.2284(2) 0.0962(3) 0.53564(18) 0.0605(12) Uani d . 1
H H11G 0.2061 0.0593 0.5398 0.091 Uiso calc R 1
H H11H 0.2022 0.1272 0.5196 0.091 Uiso calc R 1
H H11I 0.2466 0.1116 0.5663 0.091 Uiso calc R 1
C C118 0.2748(2) 0.0817(3) 0.50710(18) 0.0609(13) Uani d . 1
C C119 0.4687(2) 0.1707(3) 0.3671(2) 0.0646(13) Uani d . 1
H H11J 0.4384 0.2019 0.3598 0.097 Uiso calc R 1
H H11K 0.4607 0.1370 0.3449 0.097 Uiso calc R 1
H H11L 0.5069 0.1884 0.3649 0.097 Uiso calc R 1
C C120 0.4690(2) 0.1472(3) 0.41637(19) 0.0625(13) Uani d . 1
C C121 0.60271(18) 0.2514(2) 0.47011(17) 0.0490(10) Uani d . 1
H H12A 0.6336 0.2692 0.4933 0.074 Uiso calc R 1
H H12B 0.6155 0.2504 0.4396 0.074 Uiso calc R 1
H H12C 0.5945 0.2099 0.4796 0.074 Uiso calc R 1
C C122 0.5483(2) 0.2894(2) 0.46692(18) 0.0531(11) Uani d . 1
C C123 0.6182(2) 0.0929(2) 0.49730(16) 0.0525(10) Uani d . 1
H H12D 0.5993 0.1216 0.5159 0.079 Uiso calc R 1
H H12E 0.6135 0.0514 0.5084 0.079 Uiso calc R 1
H H12F 0.6002 0.0960 0.4644 0.079 Uiso calc R 1
C C124 0.6820(2) 0.1077(3) 0.50211(19) 0.0609(12) Uani d . 1
C C125 0.8443(2) 0.4114(2) 0.36545(16) 0.0502(10) Uani d . 1
H H12G 0.8277 0.4472 0.3784 0.075 Uiso calc R 1
H H12H 0.8128 0.3837 0.3523 0.075 Uiso calc R 1
H H12I 0.8661 0.4241 0.3409 0.075 Uiso calc R 1
C C126 0.8850(2) 0.3792(2) 0.40367(18) 0.0566(11) Uani d . 1
C C127 1.0107(2) 0.6954(3) 0.45509(17) 0.0570(11) Uani d . 1
H H12J 0.9875 0.6810 0.4259 0.085 Uiso calc R 1
H H12K 1.0208 0.6608 0.4762 0.085 Uiso calc R 1
H H12L 1.0465 0.7146 0.4484 0.085 Uiso calc R 1
C C128 0.9752(2) 0.7418(2) 0.47816(17) 0.0510(10) Uani d . 1
F F11 0.94393(11) 0.58193(11) 0.38873(9) 0.0513(6) Uani d . 1
F F12 0.88117(12) 0.65735(12) 0.38618(9) 0.0546(6) Uani d . 1
F F13 0.86440(13) 0.57143(14) 0.42226(11) 0.0675(8) Uani d . 1
F F14 0.85499(12) 0.57849(13) 0.34366(9) 0.0557(6) Uani d . 1
F F21 0.38971(12) 0.86540(11) 0.11317(8) 0.0498(6) Uani d . 1
F F22 0.32331(10) 0.79406(12) 0.11284(9) 0.0483(5) Uani d . 1
F F23 0.29659(12) 0.88028(14) 0.07526(10) 0.0618(7) Uani d . 1
F F24 0.31939(13) 0.87925(13) 0.15475(11) 0.0642(7) Uani d . 1
F F31 0.12260(12) 0.85058(13) 0.36060(9) 0.0569(6) Uani d . 1
F F32 0.11329(10) 0.81003(10) 0.43158(9) 0.0451(5) Uani d . 1
F F33 0.05224(11) 0.78555(13) 0.36874(8) 0.0527(6) Uani d . 1
F F34 0.14269(9) 0.75426(11) 0.37511(8) 0.0430(5) Uani d . 1
F F41 0.66607(10) 0.50163(10) 0.10330(8) 0.0421(5) Uani d . 1
F F42 0.66531(12) 0.59604(12) 0.13201(9) 0.0549(6) Uani d . 1
F F43 0.59324(10) 0.53150(11) 0.14003(8) 0.0457(5) Uani d . 1
F F44 0.68545(10) 0.51913(11) 0.18095(8) 0.0450(5) Uani d . 1
N N1 0.04343(15) 0.36101(15) 0.37960(13) 0.0433(7) Uani d . 1
N N2 0.00355(15) 0.37476(16) 0.28895(12) 0.0439(7) Uani d . 1
N N3 -0.10099(15) 0.20884(17) 0.37981(12) 0.0447(8) Uani d . 1
N N4 -0.13395(16) 0.22928(14) 0.28866(12) 0.0415(7) Uani d . 1
N N5 0.02962(17) 0.24265(19) 0.26880(14) 0.0530(9) Uani d . 1
N N6 -0.01283(18) 0.19793(19) 0.26918(15) 0.0570(9) Uani d . 1
N N7 0.06719(17) 0.22474(18) 0.36373(14) 0.0523(9) Uani d . 1
N N8 0.02539(18) 0.1795(2) 0.36520(15) 0.0584(10) Uani d . 1
N N9 0.65446(17) 0.74749(19) 0.37739(14) 0.0543(9) Uani d . 1
N N10 0.65049(17) 0.7276(2) 0.28726(15) 0.0568(9) Uani d . 1
N N11 0.52502(18) 0.6037(2) 0.38563(14) 0.0571(10) Uani d . 1
N N12 0.51408(17) 0.58007(18) 0.29448(14) 0.0546(9) Uani d . 1
N N13 0.51997(18) 0.75624(19) 0.26753(14) 0.0562(9) Uani d . 1
N N14 0.47733(19) 0.71098(19) 0.27181(14) 0.0567(10) Uani d . 1
N N15 0.52535(18) 0.78107(19) 0.36297(16) 0.0583(10) Uani d . 1
N N16 0.48613(19) 0.73642(19) 0.36697(14) 0.0597(11) Uani d . 1
N N17 0.74568(18) 0.95712(19) 1.05238(15) 0.0623(11) Uani d . 1
N N18 0.33499(18) 0.0907(2) 0.13963(15) 0.0596(10) Uani d . 1
N N19 0.3122(2) 0.0704(2) 0.48510(15) 0.0659(12) Uani d . 1
N N20 0.46869(17) 0.12847(18) 0.45387(13) 0.0546(10) Uani d . 1
N N21 0.50470(19) 0.3187(2) 0.46512(14) 0.0614(10) Uani d . 1
N N22 0.73212(19) 0.1157(2) 0.50751(16) 0.0645(11) Uani d . 1
N N23 0.91725(19) 0.3541(2) 0.43263(16) 0.0706(13) Uani d . 1
N N24 0.94684(18) 0.7778(2) 0.49433(15) 0.0647(11) Uani d . 1
O O1 0.2151(3) 0.9374(3) 0.3576(2) 0.0351(13) Uani d P 0.40
H H1D 0.2055 0.8999 0.3619 0.042 Uiso d PR 0.40
H H1C 0.2482 0.9454 0.3752 0.053 Uiso d PR 0.40
O O2 1.0000 1.0000 0.5000 0.0580(19) Uani d SP 0.60
H H2E 1.0294 0.9868 0.5198 0.070 Uiso d PR 0.30
H H2F 0.9687 0.9992 0.5128 0.070 Uiso d PR 0.30
O O3 0.1173(5) 0.9633(6) 0.5096(4) 0.066(3) Uani d P 0.30
H H3D 0.1461 0.9603 0.5326 0.079 Uiso d PR 0.30
H H3C 0.1147 0.9300 0.4932 0.098 Uiso d PR 0.30
Pd Pd1 0.039090(17) 0.30051(2) 0.324600(14) 0.06117(11) Uani d . 1
Pd Pd2 -0.054720(14) 0.200790(19) 0.325570(14) 0.05519(10) Uani d . 1
Pd Pd3 0.587730(15) 0.756700(15) 0.323260(12) 0.04586(8) Uani d . 1
Pd Pd4 0.496900(14) 0.658220(18) 0.329490(14) 0.05398(10) Uani d . 1
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'
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
F13 B1 F11 111.3(4) ?
F13 B1 F14 112.8(3) ?
F11 B1 F14 111.4(4) ?
F13 B1 F12 110.0(4) ?
F11 B1 F12 107.2(3) ?
F14 B1 F12 103.8(4) ?
F23 B2 F22 108.8(4) ?
F23 B2 F21 113.1(4) ?
F22 B2 F21 106.6(4) ?
F23 B2 F24 112.4(5) ?
F22 B2 F24 109.3(4) ?
F21 B2 F24 106.5(4) ?
F31 B3 F34 109.5(4) ?
F31 B3 F33 110.6(4) ?
F34 B3 F33 108.0(4) ?
F31 B3 F32 113.8(4) ?
F34 B3 F32 109.4(4) ?
F33 B3 F32 105.3(4) ?
F41 B4 F44 111.5(5) ?
F41 B4 F42 109.4(4) ?
F44 B4 F42 106.7(3) ?
F41 B4 F43 109.3(3) ?
F44 B4 F43 112.1(4) ?
F42 B4 F43 107.7(5) ?
N1 C1 C2 125.4(4) ?
N1 C1 H1 117.3 ?
C2 C1 H1 117.3 ?
C1 C2 C3 118.3(5) ?
C1 C2 H2 120.8 ?
C3 C2 H2 120.8 ?
C5 C3 C2 117.4(5) ?
C5 C3 C4 119.0(5) ?
C2 C3 C4 123.7(4) ?
C3 C4 H4B 109.5 ?
C3 C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
C3 C4 H4A 109.5 ?
H4B C4 H4A 109.5 ?
H4C C4 H4A 109.5 ?
C3 C5 C6 120.7(5) ?
C3 C5 H5 119.6 ?
C6 C5 H5 119.6 ?
C5 C6 N1 120.8(4) ?
C5 C6 C7 124.7(4) ?
N1 C6 C7 114.5(4) ?
N2 C7 C8 124.7(4) ?
N2 C7 C6 113.7(4) ?
C8 C7 C6 121.4(4) ?
C7 C8 C9 118.4(5) ?
C7 C8 H8 120.8 ?
C9 C8 H8 120.8 ?
C11 C9 C8 116.0(5) ?
C11 C9 C10 124.7(5) ?
C8 C9 C10 119.2(5) ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C9 C11 C12 121.6(5) ?
C9 C11 H11 119.2 ?
C12 C11 H11 119.2 ?
N2 C12 C11 122.6(4) ?
N2 C12 H12 118.7 ?
C11 C12 H12 118.7 ?
N3 C13 C14 120.6(4) ?
N3 C13 H13 119.7 ?
C14 C13 H13 119.7 ?
C13 C14 C15 120.4(5) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C17 C15 C14 119.7(5) ?
C17 C15 C16 118.8(6) ?
C14 C15 C16 119.6(5) ?
C15 C16 H16A 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C15 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C15 C17 C18 118.7(5) ?
C15 C17 H17 120.7 ?
C18 C17 H17 120.7 ?
N3 C18 C17 121.1(4) ?
N3 C18 C19 115.1(4) ?
C17 C18 C19 123.7(5) ?
N4 C19 C20 119.4(4) ?
N4 C19 C18 116.8(4) ?
C20 C19 C18 123.8(4) ?
C19 C20 C21 119.3(4) ?
C19 C20 H20 120.3 ?
C21 C20 H20 120.3 ?
C23 C21 C20 116.9(4) ?
C23 C21 C22 124.9(4) ?
C20 C21 C22 118.2(4) ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C21 C23 C24 123.2(5) ?
C21 C23 H23 118.4 ?
C24 C23 H23 118.4 ?
N4 C24 C23 120.5(4) ?
N4 C24 H24 119.8 ?
C23 C24 H24 119.8 ?
C31 C25 C26 121.4(4) ?
C31 C25 H25 119.3 ?
C26 C25 H25 119.3 ?
C25 C26 C27 119.1(4) ?
C25 C26 H26 120.5 ?
C27 C26 H26 120.5 ?
C29 C27 C26 117.4(4) ?
C29 C27 C28 120.1(4) ?
C26 C27 C28 121.8(4) ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C27 C29 C30 121.6(5) ?
C27 C29 H29 119.2 ?
C30 C29 H29 119.2 ?
C31 C30 C29 121.9(5) ?
C31 C30 H30 119.0 ?
C29 C30 H30 119.0 ?
C30 C31 C25 118.6(4) ?
C30 C31 C32 120.7(4) ?
C25 C31 C32 120.5(4) ?
C33 C32 N5 109.2(3) ?
C33 C32 C31 127.8(4) ?
N5 C32 C31 123.0(4) ?
C32 C33 C34 105.2(4) ?
C32 C33 H33 127.4 ?
C34 C33 H33 127.4 ?
N6 C34 C33 109.5(4) ?
N6 C34 C35 122.4(3) ?
C33 C34 C35 128.0(4) ?
C36 C35 C40 118.7(4) ?
C36 C35 C34 119.0(4) ?
C40 C35 C34 122.2(4) ?
C37 C36 C35 120.8(5) ?
C37 C36 H36 119.6 ?
C35 C36 H36 119.6 ?
C36 C37 C38 120.2(5) ?
C36 C37 H37 119.9 ?
C38 C37 H37 119.9 ?
C39 C38 C37 119.8(5) ?
C39 C38 H38 120.1 ?
C37 C38 H38 120.1 ?
C40 C39 C38 119.4(5) ?
C40 C39 H39 120.3 ?
C38 C39 H39 120.3 ?
C39 C40 C35 121.0(4) ?
C39 C40 H40 119.5 ?
C35 C40 H40 119.5 ?
C42 C41 C47 119.5(4) ?
C42 C41 H41 120.3 ?
C47 C41 H41 120.3 ?
C43 C42 C41 119.0(4) ?
C43 C42 H42 120.5 ?
C41 C42 H42 120.5 ?
C42 C43 C45 123.2(5) ?
C42 C43 C44 117.3(5) ?
C45 C43 C44 118.7(5) ?
C43 C44 H44A 109.5 ?
C43 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C43 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
C43 C45 C46 117.9(5) ?
C43 C45 H45 121.1 ?
C46 C45 H45 121.1 ?
C47 C46 C45 119.9(4) ?
C47 C46 H46 120.1 ?
C45 C46 H46 120.1 ?
C41 C47 C46 120.5(4) ?
C41 C47 C48 114.8(4) ?
C46 C47 C48 124.7(4) ?
C49 C48 N7 111.8(4) ?
C49 C48 C47 126.1(4) ?
N7 C48 C47 122.1(4) ?
C48 C49 C50 105.5(5) ?
C48 C49 H49 127.2 ?
C50 C49 H49 127.2 ?
N8 C50 C49 107.6(4) ?
N8 C50 C51 125.1(4) ?
C49 C50 C51 127.2(4) ?
C52 C51 C56 117.7(4) ?
C52 C51 C50 118.8(4) ?
C56 C51 C50 123.5(4) ?
C53 C52 C51 121.4(4) ?
C53 C52 H52A 119.3 ?
C51 C52 H52A 119.3 ?
C54 C53 C52 121.0(4) ?
C54 C53 H53A 119.5 ?
C52 C53 H53A 119.5 ?
C53 C54 C55 119.5(4) ?
C53 C54 H54A 120.2 ?
C55 C54 H54A 120.2 ?
C56 C55 C54 117.5(4) ?
C56 C55 H55A 121.3 ?
C54 C55 H55A 121.3 ?
C55 C56 C51 122.4(4) ?
C55 C56 H56A 118.8 ?
C51 C56 H56A 118.8 ?
N11 C57 C58 119.2(4) ?
N11 C57 H57 120.4 ?
C58 C57 H57 120.4 ?
C59 C58 C57 122.2(4) ?
C59 C58 H58 118.9 ?
C57 C58 H58 118.9 ?
C58 C59 C61 117.0(4) ?
C58 C59 C60 124.4(4) ?
C61 C59 C60 118.5(3) ?
C59 C60 H60A 109.5 ?
C59 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C59 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
C62 C61 C59 121.2(3) ?
C62 C61 H61 119.4 ?
C59 C61 H61 119.4 ?
C61 C62 N11 120.9(3) ?
C61 C62 C63 125.5(4) ?
N11 C62 C63 113.2(4) ?
N12 C63 C64 122.8(4) ?
N12 C63 C62 115.3(4) ?
C64 C63 C62 121.8(4) ?
C63 C64 C65 118.9(5) ?
C63 C64 H64 120.5 ?
C65 C64 H64 120.5 ?
C67 C65 C64 116.2(5) ?
C67 C65 C66 122.3(5) ?
C64 C65 C66 121.5(5) ?
C65 C66 H66A 109.5 ?
C65 C66 H66B 109.5 ?
H66A C66 H66B 109.5 ?
C65 C66 H66C 109.5 ?
H66A C66 H66C 109.5 ?
H66B C66 H66C 109.5 ?
C68 C67 C65 120.8(5) ?
C68 C67 H67 119.6 ?
C65 C67 H67 119.6 ?
C67 C68 N12 123.6(5) ?
C67 C68 H68 118.2 ?
N12 C68 H68 118.2 ?
N9 C69 C70 120.8(4) ?
N9 C69 H69 119.6 ?
C70 C69 H69 119.6 ?
C69 C70 C71 121.7(5) ?
C69 C70 H70 119.1 ?
C71 C70 H70 119.1 ?
C70 C71 C73 116.8(5) ?
C70 C71 C72 121.9(5) ?
C73 C71 C72 120.8(5) ?
C71 C72 H72A 109.5 ?
C71 C72 H72B 109.5 ?
H72A C72 H72B 109.5 ?
C71 C72 H72C 109.5 ?
H72A C72 H72C 109.5 ?
H72B C72 H72C 109.5 ?
C71 C73 C74 118.2(5) ?
C71 C73 H73 120.9 ?
C74 C73 H73 120.9 ?
N9 C74 C73 124.1(4) ?
N9 C74 C75 114.8(4) ?
C73 C74 C75 121.0(4) ?
C76 C75 N10 121.2(4) ?
C76 C75 C74 125.7(4) ?
N10 C75 C74 112.8(4) ?
C75 C76 C77 121.5(4) ?
C75 C76 H76 119.2 ?
C77 C76 H76 119.2 ?
C79 C77 C76 116.9(5) ?
C79 C77 C78 121.6(5) ?
C76 C77 C78 121.0(4) ?
C77 C78 H78A 109.5 ?
C77 C78 H78B 109.5 ?
H78A C78 H78B 109.5 ?
C77 C78 H78C 109.5 ?
H78A C78 H78C 109.5 ?
H78B C78 H78C 109.5 ?
C77 C79 C80 119.4(5) ?
C77 C79 H79 120.3 ?
C80 C79 H79 120.3 ?
N10 C80 C79 124.6(5) ?
N10 C80 H80 117.7 ?
C79 C80 H80 117.7 ?
C82 C81 C87 120.0(4) ?
C82 C81 H81 120.0 ?
C87 C81 H81 120.0 ?
C81 C82 C83 120.0(4) ?
C81 C82 H82 120.0 ?
C83 C82 H82 120.0 ?
C85 C83 C82 120.0(4) ?
C85 C83 C84 119.5(4) ?
C82 C83 C84 120.5(4) ?
C83 C84 H84A 109.5 ?
C83 C84 H84B 109.5 ?
H84A C84 H84B 109.5 ?
C83 C84 H84C 109.5 ?
H84A C84 H84C 109.5 ?
H84B C84 H84C 109.5 ?
C83 C85 C86 120.0(4) ?
C83 C85 H85 120.0 ?
C86 C85 H85 120.0 ?
C87 C86 C85 120.0(5) ?
C87 C86 H86 120.0 ?
C85 C86 H86 120.0 ?
C81 C87 C86 120.0(5) ?
C81 C87 C88 123.6(4) ?
C86 C87 C88 116.4(5) ?
N13 C88 C89 107.0(4) ?
N13 C88 C87 121.6(4) ?
C89 C88 C87 131.4(4) ?
C90 C89 C88 108.4(5) ?
C90 C89 H89 125.8 ?
C88 C89 H89 125.8 ?
N14 C90 C89 109.0(5) ?
N14 C90 C91 122.8(4) ?
C89 C90 C91 128.2(5) ?
C92 C91 C96 119.8(5) ?
C92 C91 C90 118.5(5) ?
C96 C91 C90 121.7(5) ?
C93 C92 C91 120.2(5) ?
C93 C92 H92 119.9 ?
C91 C92 H92 119.9 ?
C92 C93 C94 120.3(5) ?
C92 C93 H93 119.8 ?
C94 C93 H93 119.8 ?
C95 C94 C93 119.4(5) ?
C95 C94 H94 120.3 ?
C93 C94 H94 120.3 ?
C96 C95 C94 120.5(4) ?
C96 C95 H95 119.7 ?
C94 C95 H95 119.7 ?
C95 C96 C91 119.7(5) ?
C95 C96 H96 120.1 ?
C91 C96 H96 120.1 ?
C98 C97 C103 120.5(6) ?
C98 C97 H97 119.8 ?
C103 C97 H97 119.8 ?
C97 C98 C99 119.4(5) ?
C97 C98 H98 120.3 ?
C99 C98 H98 120.3 ?
C101 C99 C98 120.0(4) ?
C101 C99 C100 120.6(5) ?
C98 C99 C100 118.5(4) ?
C99 C100 H10D 109.5 ?
C99 C100 H10E 109.5 ?
H10D C100 H10E 109.5 ?
C99 C100 H10F 109.5 ?
H10D C100 H10F 109.5 ?
H10E C100 H10F 109.5 ?
C99 C101 C102 121.1(5) ?
C99 C101 H101 119.4 ?
C102 C101 H101 119.4 ?
C101 C102 C103 119.0(5) ?
C101 C102 H102 120.5 ?
C103 C102 H102 120.5 ?
C97 C103 C102 119.9(4) ?
C97 C103 C104 118.7(4) ?
C102 C103 C104 121.2(4) ?
N16 C104 C105 108.4(4) ?
N16 C104 C103 125.3(4) ?
C105 C104 C103 126.3(4) ?
C104 C105 C106 107.6(5) ?
C104 C105 H105 126.2 ?
C106 C105 H105 126.2 ?
N15 C106 C105 105.2(4) ?
N15 C106 C107 127.8(4) ?
C105 C106 C107 126.9(4) ?
C108 C107 C112 119.4(4) ?
C108 C107 C106 118.8(4) ?
C112 C107 C106 121.7(4) ?
C107 C108 C109 121.2(4) ?
C107 C108 H108 119.4 ?
C109 C108 H108 119.4 ?
C110 C109 C108 117.8(4) ?
C110 C109 H109 121.1 ?
C108 C109 H109 121.1 ?
C111 C110 C109 121.5(4) ?
C111 C110 H110 119.2 ?
C109 C110 H110 119.2 ?
C110 C111 C112 120.4(4) ?
C110 C111 H111 119.8 ?
C112 C111 H111 119.8 ?
C111 C112 C107 119.7(4) ?
C111 C112 H112 120.2 ?
C107 C112 H112 120.2 ?
C114 C113 H11A 109.5 ?
C114 C113 H11B 109.5 ?
H11A C113 H11B 109.5 ?
C114 C113 H11C 109.5 ?
H11A C113 H11C 109.5 ?
H11B C113 H11C 109.5 ?
N17 C114 C113 176.7(5) ?
C116 C115 H11D 109.5 ?
C116 C115 H11E 109.5 ?
H11D C115 H11E 109.5 ?
C116 C115 H11F 109.5 ?
H11D C115 H11F 109.5 ?
H11E C115 H11F 109.5 ?
N18 C116 C115 173.9(4) ?
C118 C117 H11G 109.5 ?
C118 C117 H11H 109.5 ?
H11G C117 H11H 109.5 ?
C118 C117 H11I 109.5 ?
H11G C117 H11I 109.5 ?
H11H C117 H11I 109.5 ?
N19 C118 C117 179.0(6) ?
C120 C119 H11J 109.5 ?
C120 C119 H11K 109.5 ?
H11J C119 H11K 109.5 ?
C120 C119 H11L 109.5 ?
H11J C119 H11L 109.5 ?
H11K C119 H11L 109.5 ?
N20 C120 C119 179.0(6) ?
C122 C121 H12A 109.5 ?
C122 C121 H12B 109.5 ?
H12A C121 H12B 109.5 ?
C122 C121 H12C 109.5 ?
H12A C121 H12C 109.5 ?
H12B C121 H12C 109.5 ?
N21 C122 C121 178.5(5) ?
C124 C123 H12D 109.5 ?
C124 C123 H12E 109.5 ?
H12D C123 H12E 109.5 ?
C124 C123 H12F 109.5 ?
H12D C123 H12F 109.5 ?
H12E C123 H12F 109.5 ?
N22 C124 C123 175.5(5) ?
C126 C125 H12G 109.5 ?
C126 C125 H12H 109.5 ?
H12G C125 H12H 109.5 ?
C126 C125 H12I 109.5 ?
H12G C125 H12I 109.5 ?
H12H C125 H12I 109.5 ?
N23 C126 C125 178.6(5) ?
C128 C127 H12J 109.5 ?
C128 C127 H12K 109.5 ?
H12J C127 H12K 109.5 ?
C128 C127 H12L 109.5 ?
H12J C127 H12L 109.5 ?
H12K C127 H12L 109.5 ?
N24 C128 C127 177.7(5) ?
C1 N1 C6 117.1(3) ?
C1 N1 Pd1 128.8(2) ?
C6 N1 Pd1 114.0(2) ?
C12 N2 C7 116.6(3) ?
C12 N2 Pd1 126.6(2) ?
C7 N2 Pd1 116.7(2) ?
C13 N3 C18 119.3(3) ?
C13 N3 Pd2 126.2(2) ?
C18 N3 Pd2 114.5(2) ?
C24 N4 C19 120.6(3) ?
C24 N4 Pd2 126.7(2) ?
C19 N4 Pd2 112.7(2) ?
C32 N5 N6 108.5(3) ?
C32 N5 Pd1 136.7(3) ?
N6 N5 Pd1 114.7(3) y
C34 N6 N5 107.6(3) ?
C34 N6 Pd2 137.6(3) ?
N5 N6 Pd2 114.6(3) y
C48 N7 N8 105.2(3) ?
C48 N7 Pd1 137.9(3) ?
N8 N7 Pd1 115.7(3) y
C50 N8 N7 109.6(3) ?
C50 N8 Pd2 136.5(3) ?
N7 N8 Pd2 112.8(3) y
C74 N9 C69 117.9(3) ?
C74 N9 Pd3 116.5(2) ?
C69 N9 Pd3 125.5(2) ?
C80 N10 C75 116.3(3) ?
C80 N10 Pd3 128.8(3) ?
C75 N10 Pd3 114.8(2) ?
C57 N11 C62 119.3(3) ?
C57 N11 Pd4 125.8(3) ?
C62 N11 Pd4 114.8(2) ?
C63 N12 C68 117.5(3) ?
C63 N12 Pd4 115.4(2) ?
C68 N12 Pd4 126.5(2) ?
C88 N13 N14 107.9(3) ?
C88 N13 Pd3 139.3(2) ?
N14 N13 Pd3 112.8(3) y
C90 N14 N13 107.7(3) ?
C90 N14 Pd4 138.2(3) ?
N13 N14 Pd4 114.0(3) y
N16 N15 C106 111.5(3) ?
N16 N15 Pd3 113.7(3) y
C106 N15 Pd3 134.2(3) ?
N15 N16 C104 107.2(3) y
N15 N16 Pd4 114.5(3) ?
C104 N16 Pd4 136.1(3) ?
H1D O1 H1C 109.5 ?
H2E O2 H2F 109.5 ?
H3D O3 H3C 109.5 ?
N2 Pd1 N5 96.55(15) ?
N2 Pd1 N7 173.99(14) ?
N5 Pd1 N7 85.25(16) y
N2 Pd1 N1 80.86(14) y
N5 Pd1 N1 176.41(14) ?
N7 Pd1 N1 97.08(15) ?
N2 Pd1 Pd2 110.21(10) ?
N5 Pd1 Pd2 65.26(11) ?
N7 Pd1 Pd2 65.32(12) ?
N1 Pd1 Pd2 113.21(10) ?
N6 Pd2 N3 175.58(17) ?
N6 Pd2 N4 95.42(16) ?
N3 Pd2 N4 80.70(14) y
N6 Pd2 N8 86.32(17) y
N3 Pd2 N8 97.39(16) ?
N4 Pd2 N8 175.13(16) ?
N6 Pd2 Pd1 65.48(12) ?
N3 Pd2 Pd1 113.79(10) ?
N4 Pd2 Pd1 110.41(9) ?
N8 Pd2 Pd1 66.18(12) ?
N9 Pd3 N10 81.11(16) y
N9 Pd3 N15 96.34(17) ?
N10 Pd3 N15 175.95(18) ?
N9 Pd3 N13 173.97(17) ?
N10 Pd3 N13 96.58(17) ?
N15 Pd3 N13 85.65(17) y
N9 Pd3 Pd4 109.37(12) ?
N10 Pd3 Pd4 111.65(12) ?
N15 Pd3 Pd4 66.14(11) ?
N13 Pd3 Pd4 66.22(10) ?
N14 Pd4 N11 173.98(16) ?
N14 Pd4 N12 96.01(15) ?
N11 Pd4 N12 80.94(15) y
N14 Pd4 N16 85.93(16) y
N11 Pd4 N16 96.78(16) ?
N12 Pd4 N16 175.73(16) ?
N14 Pd4 Pd3 66.95(12) ?
N11 Pd4 Pd3 109.26(11) ?
N12 Pd4 Pd3 111.70(11) ?
N16 Pd4 Pd3 65.54(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 F13 1.317(5) ?
B1 F11 1.335(6) ?
B1 F14 1.342(5) ?
B1 F12 1.342(6) ?
B2 F23 1.337(6) ?
B2 F22 1.342(5) ?
B2 F21 1.343(5) ?
B2 F24 1.351(7) ?
B3 F31 1.308(5) ?
B3 F34 1.323(6) ?
B3 F33 1.327(5) ?
B3 F32 1.366(6) ?
B4 F41 1.331(6) ?
B4 F44 1.343(6) ?
B4 F42 1.353(6) ?
B4 F43 1.359(5) ?
C1 N1 1.291(5) ?
C1 C2 1.354(6) ?
C1 H1 0.9300 ?
C2 C3 1.396(8) ?
C2 H2 0.9300 ?
C3 C5 1.363(7) ?
C3 C4 1.494(7) ?
C4 H4B 0.9600 ?
C4 H4C 0.9600 ?
C4 H4A 0.9600 ?
C5 C6 1.371(7) ?
C5 H5 0.9300 ?
C6 N1 1.373(5) ?
C6 C7 1.491(6) ?
C7 N2 1.346(4) ?
C7 C8 1.358(7) ?
C8 C9 1.433(7) ?
C8 H8 0.9300 ?
C9 C11 1.365(7) ?
C9 C10 1.485(7) ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
C11 C12 1.377(6) ?
C11 H11 0.9300 ?
C12 N2 1.332(4) ?
C12 H12 0.9300 ?
C13 N3 1.346(4) ?
C13 C14 1.359(7) ?
C13 H13 0.9300 ?
C14 C15 1.392(8) ?
C14 H14 0.9300 ?
C15 C17 1.328(7) ?
C15 C16 1.459(8) ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 C18 1.417(6) ?
C17 H17 0.9300 ?
C18 N3 1.350(5) ?
C18 C19 1.426(7) ?
C19 N4 1.360(5) ?
C19 C20 1.392(7) ?
C20 C21 1.408(7) ?
C20 H20 0.9300 ?
C21 C23 1.331(6) ?
C21 C22 1.515(6) ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C23 C24 1.355(6) ?
C23 H23 0.9300 ?
C24 N4 1.312(4) ?
C24 H24 0.9300 ?
C25 C31 1.364(6) ?
C25 C26 1.386(6) ?
C25 H25 0.9300 ?
C26 C27 1.431(7) ?
C26 H26 0.9300 ?
C27 C29 1.317(7) ?
C27 C28 1.448(7) ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
C29 C30 1.410(7) ?
C29 H29 0.9300 ?
C30 C31 1.311(6) ?
C30 H30 0.9300 ?
C31 C32 1.492(6) ?
C32 C33 1.343(6) ?
C32 N5 1.356(4) ?
C33 C34 1.415(6) ?
C33 H33 0.9300 ?
C34 N6 1.314(5) ?
C34 C35 1.501(6) ?
C35 C36 1.393(7) ?
C35 C40 1.398(6) ?
C36 C37 1.372(7) ?
C36 H36 0.9300 ?
C37 C38 1.402(7) ?
C37 H37 0.9300 ?
C38 C39 1.390(7) ?
C38 H38 0.9300 ?
C39 C40 1.389(7) ?
C39 H39 0.9300 ?
C40 H40 0.9300 ?
C41 C42 1.380(6) ?
C41 C47 1.387(6) ?
C41 H41 0.9300 ?
C42 C43 1.364(7) ?
C42 H42 0.9300 ?
C43 C45 1.372(7) ?
C43 C44 1.498(7) ?
C44 H44A 0.9600 ?
C44 H44B 0.9600 ?
C44 H44C 0.9600 ?
C45 C46 1.391(7) ?
C45 H45 0.9300 ?
C46 C47 1.387(6) ?
C46 H46 0.9300 ?
C47 C48 1.513(7) ?
C48 C49 1.342(7) ?
C48 N7 1.346(5) ?
C49 C50 1.385(7) ?
C49 H49 0.9300 ?
C50 N8 1.347(5) ?
C50 C51 1.474(6) ?
C51 C52 1.402(6) ?
C51 C56 1.411(6) ?
C52 C53 1.393(7) ?
C52 H52A 0.9300 ?
C53 C54 1.389(6) ?
C53 H53A 0.9300 ?
C54 C55 1.446(6) ?
C54 H54A 0.9300 ?
C55 C56 1.410(6) ?
C55 H55A 0.9300 ?
C56 H56A 0.9300 ?
C57 N11 1.331(4) ?
C57 C58 1.420(6) ?
C57 H57 0.9300 ?
C58 C59 1.354(6) ?
C58 H58 0.9300 ?
C59 C61 1.391(5) ?
C59 C60 1.494(6) ?
C60 H60A 0.9600 ?
C60 H60B 0.9600 ?
C60 H60C 0.9600 ?
C61 C62 1.354(6) ?
C61 H61 0.9300 ?
C62 N11 1.398(4) ?
C62 C63 1.487(6) ?
C63 N12 1.331(5) ?
C63 C64 1.366(7) ?
C64 C65 1.438(7) ?
C64 H64 0.9300 ?
C65 C67 1.396(8) ?
C65 C66 1.538(7) ?
C66 H66A 0.9600 ?
C66 H66B 0.9600 ?
C66 H66C 0.9600 ?
C67 C68 1.312(7) ?
C67 H67 0.9300 ?
C68 N12 1.374(5) ?
C68 H68 0.9300 ?
C69 N9 1.343(5) ?
C69 C70 1.374(7) ?
C69 H69 0.9300 ?
C70 C71 1.381(7) ?
C70 H70 0.9300 ?
C71 C73 1.385(7) ?
C71 C72 1.494(7) ?
C72 H72A 0.9600 ?
C72 H72B 0.9600 ?
C72 H72C 0.9600 ?
C73 C74 1.386(6) ?
C73 H73 0.9300 ?
C74 N9 1.322(4) ?
C74 C75 1.490(7) ?
C75 C76 1.363(7) ?
C75 N10 1.391(4) ?
C76 C77 1.374(8) ?
C76 H76 0.9300 ?
C77 C79 1.373(6) ?
C77 C78 1.467(7) ?
C78 H78A 0.9600 ?
C78 H78B 0.9600 ?
C78 H78C 0.9600 ?
C79 C80 1.386(7) ?
C79 H79 0.9300 ?
C80 N10 1.304(5) ?
C80 H80 0.9300 ?
C81 C82 1.390(5) ?
C81 C87 1.390(7) ?
C81 H81 0.9300 ?
C82 C83 1.390(6) ?
C82 H82 0.9300 ?
C83 C85 1.390(6) ?
C83 C84 1.475(6) ?
C84 H84A 0.9600 ?
C84 H84B 0.9600 ?
C84 H84C 0.9600 ?
C85 C86 1.390(6) ?
C85 H85 0.9300 ?
C86 C87 1.390(7) ?
C86 H86 0.9300 ?
C87 C88 1.448(7) ?
C88 N13 1.352(4) ?
C88 C89 1.381(7) ?
C89 C90 1.351(7) ?
C89 H89 0.9300 ?
C90 N14 1.332(5) ?
C90 C91 1.467(8) ?
C91 C92 1.388(7) ?
C91 C96 1.396(7) ?
C92 C93 1.381(7) ?
C92 H92 0.9300 ?
C93 C94 1.394(7) ?
C93 H93 0.9300 ?
C94 C95 1.390(7) ?
C94 H94 0.9300 ?
C95 C96 1.387(7) ?
C95 H95 0.9300 ?
C96 H96 0.9300 ?
C97 C98 1.389(7) ?
C97 C103 1.390(7) ?
C97 H97 0.9300 ?
C98 C99 1.394(8) ?
C98 H98 0.9300 ?
C99 C101 1.380(7) ?
C99 C100 1.527(6) ?
C100 H10D 0.9600 ?
C100 H10E 0.9600 ?
C100 H10F 0.9600 ?
C101 C102 1.384(7) ?
C101 H101 0.9300 ?
C102 C103 1.401(7) ?
C102 H102 0.9300 ?
C103 C104 1.470(6) ?
C104 N16 1.358(4) ?
C104 C105 1.363(7) ?
C105 C106 1.395(7) ?
C105 H105 0.9300 ?
C106 N15 1.350(5) ?
C106 C107 1.494(6) ?
C107 C108 1.381(6) ?
C107 C112 1.405(6) ?
C108 C109 1.403(7) ?
C108 H108 0.9300 ?
C109 C110 1.397(7) ?
C109 H109 0.9300 ?
C110 C111 1.368(6) ?
C110 H110 0.9300 ?
C111 C112 1.382(6) ?
C111 H111 0.9300 ?
C112 H112 0.9300 ?
C113 C114 1.505(7) ?
C113 H11A 0.9600 ?
C113 H11B 0.9600 ?
C113 H11C 0.9600 ?
C114 N17 1.155(5) ?
C115 C116 1.444(6) ?
C115 H11D 0.9600 ?
C115 H11E 0.9600 ?
C115 H11F 0.9600 ?
C116 N18 1.195(4) ?
C117 C118 1.466(6) ?
C117 H11G 0.9600 ?
C117 H11H 0.9600 ?
C117 H11I 0.9600 ?
C118 N19 1.159(4) ?
C119 C120 1.487(7) ?
C119 H11J 0.9600 ?
C119 H11K 0.9600 ?
C119 H11L 0.9600 ?
C120 N20 1.141(5) ?
C121 C122 1.474(6) ?
C121 H12A 0.9600 ?
C121 H12B 0.9600 ?
C121 H12C 0.9600 ?
C122 N21 1.169(5) ?
C123 C124 1.469(7) ?
C123 H12D 0.9600 ?
C123 H12E 0.9600 ?
C123 H12F 0.9600 ?
C124 N22 1.138(5) ?
C125 C126 1.479(7) ?
C125 H12G 0.9600 ?
C125 H12H 0.9600 ?
C125 H12I 0.9600 ?
C126 N23 1.144(5) ?
C127 C128 1.502(6) ?
C127 H12J 0.9600 ?
C127 H12K 0.9600 ?
C127 H12L 0.9600 ?
C128 N24 1.150(5) ?
N1 Pd1 2.025(4) y
N2 Pd1 1.992(4) y
N3 Pd2 2.011(3) y
N4 Pd2 2.026(4) y
N5 N6 1.365(6) y
N5 Pd1 2.000(4) y
N6 Pd2 1.995(4) y
N7 N8 1.367(6) y
N7 Pd1 2.018(4) y
N8 Pd2 2.032(4) y
N9 Pd3 1.986(4) y
N10 Pd3 1.988(4) y
N11 Pd4 2.000(4) y
N12 Pd4 2.025(4) y
N13 N14 1.394(6) y
N13 Pd3 2.021(4) y
N14 Pd4 1.984(4) ?
N15 N16 1.329(6) y
N15 Pd3 2.021(4) y
N16 Pd4 2.028(4) y
O1 H1D 0.8500 ?
O1 H1C 0.8500 ?
O2 H2E 0.8500 ?
O2 H2F 0.8500 ?
O3 H3D 0.8500 ?
O3 H3C 0.8499 ?
Pd1 Pd2 3.0296(5) y
Pd3 Pd4 2.9851(5) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1D F31 . 0.85 2.16 2.825(10) 135
O2 H2F O3 3_676 0.85 2.11 2.752(10) 132
O2 H2E O3 1_655 0.85 2.13 2.752(10) 130
C5 H5 F11 1_455 0.93 2.34 3.149(5) 146
C11 H11 F31 2_545 0.93 2.45 3.149(5) 132
C127 H12J F11 . 0.96 2.51 3.300(5) 140
C127 H12J F12 . 0.96 2.55 3.361(5) 143
C14 H14 F32 3_566 0.93 2.26 3.100(5) 151
C16 H16B F32 3_566 0.96 2.32 3.199(6) 153
C16 H16C N22 1_455 0.96 2.30 3.094(6) 139
C17 H17 F22 2_545 0.93 2.23 3.129(5) 163
C46 H46 N1 . 0.93 2.60 3.465(4) 155
C53 H53A F31 1_545 0.93 2.55 3.364(4) 147
C56 H56A N3 . 0.93 2.53 3.426(4) 162
C67 H67 F43 . 0.93 2.24 3.011(5) 140
C69 H69 N15 . 0.93 2.60 3.127(5) 116
C73 H73 F12 . 0.93 2.33 3.209(5) 157
C79 H79 F42 . 0.93 2.46 3.231(4) 140
C98 H98 F34 . 0.93 2.49 3.223(5) 136
C102 H102 N11 . 0.93 2.60 3.508(5) 165
