#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120364.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_4120364
loop_
_publ_author_name
'Kate Harris'
'Qing-Fu Sun'
'Sota Sato'
'Makoto Fujita'
_publ_section_title
;
 M12L24 Spheres with Endo and Exo Coordination Sites: Scaffolds for
 Non-Covalent Functionalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12497
_journal_page_last               12499
_journal_paper_doi               10.1021/ja4043609
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C456 H264 B20 F54 N72 O12.4 Pd12'
_chemical_formula_sum            'C456 H264 B20 F54 N72 O12.4 Pd12'
_chemical_formula_weight         9468.79
_chemical_name_common            'M12L24 sphere 2a from ligand 1a and Pd2+'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'charge flipping'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   47.453(10)
_cell_length_b                   48.537(10)
_cell_length_c                   38.130(8)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.23
_cell_measurement_theta_min      1.65
_cell_volume                     69506(4)
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    superflip
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
' 2.00 degrees, 0.5 sec, detector distance 152.40 mm'
_diffrn_measurement_device_type  'CCD MX225HE (Rayonix)'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'SPring-8 BL41XU beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33981
_diffrn_reflns_theta_full        18.23
_diffrn_reflns_theta_max         18.23
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.452
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9482
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     965
_refine_ls_restrained_S_all      2.499
_refine_ls_R_factor_all          0.2366
_refine_ls_R_factor_gt           0.2149
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5329
_refine_ls_wR_factor_ref         0.5562
_reflns_number_gt                6529
_reflns_number_total             9108
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja4043609_si_002.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        69501(24)
_cod_original_formula_sum        'C456 H264 B20 F54 N72 O12.40 Pd12'
_cod_database_code               4120364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
N1A N 1.3435(10) 0.0300(4) 0.4529(7) 0.340(12) Uani 1 1 d GU
C1A C 1.3267(6) 0.0442(8) 0.4670(10) 0.384(15) Uani 1 1 d GU
H1 H 1.3042 0.0387 0.4576 0.461 Uiso 1 1 calc R
C2A C 1.3433(10) 0.0667(7) 0.4951(10) 0.398(14) Uani 1 1 d GU
H2 H 1.3320 0.0763 0.5045 0.477 Uiso 1 1 calc R
C3A C 1.3768(11) 0.0750(5) 0.5091(7) 0.361(13) Uani 1 1 d GU
C4A C 1.3936(6) 0.0607(8) 0.4951(10) 0.345(13) Uani 1 1 d GU
H3 H 1.4160 0.0663 0.5045 0.414 Uiso 1 1 calc R
C5A C 1.3770(10) 0.0382(7) 0.4669(10) 0.338(13) Uani 1 1 d GU
H4 H 1.3883 0.0287 0.4575 0.406 Uiso 1 1 calc R
N2A N 1.3944(10) 0.1701(5) 0.8045(10) 0.340(11) Uani 1 1 d GU
C6A C 1.3715(6) 0.1556(5) 0.7651(12) 0.357(14) Uani 1 1 d GU
H5 H 1.3507 0.1480 0.7583 0.429 Uiso 1 1 calc R
C7A C 1.3796(8) 0.1526(5) 0.7359(7) 0.363(14) Uani 1 1 d GU
H6 H 1.3642 0.1430 0.7096 0.436 Uiso 1 1 calc R
C8A C 1.4106(10) 0.1641(6) 0.7460(10) 0.369(14) Uani 1 1 d GU
C9A C 1.4336(6) 0.1785(5) 0.7854(13) 0.357(13) Uani 1 1 d GU
H7 H 1.4544 0.1862 0.7922 0.428 Uiso 1 1 calc R
C10A C 1.4255(8) 0.1815(4) 0.8146(8) 0.340(14) Uani 1 1 d GU
H8 H 1.4409 0.1912 0.8409 0.408 Uiso 1 1 calc R
C11A C 1.3884(13) 0.0986(10) 0.5360(16) 0.383(15) Uani 1 1 d U
C12A C 1.4021(13) 0.1152(10) 0.5586(17) 0.390(15) Uani 1 1 d U
C13A C 1.4163(14) 0.1621(10) 0.7102(16) 0.378(19) Uani 1 1 d U
C14A C 1.4198(14) 0.1619(11) 0.6833(17) 0.377(19) Uani 1 1 d U
N3A N 1.4118(7) 0.1397(6) 0.6252(14) 0.375(11) Uani 1 1 d GU
C15A C 1.4139(7) 0.1388(6) 0.5904(11) 0.398(14) Uani 1 1 d GU
C16A C 1.4286(9) 0.1607(10) 0.5833(10) 0.421(14) Uani 1 1 d GU
H9 H 1.4300 0.1601 0.5600 0.505 Uiso 1 1 calc R
C17A C 1.4413(8) 0.1836(6) 0.6110(15) 0.411(15) Uani 1 1 d GU
H10 H 1.4512 0.1983 0.6062 0.493 Uiso 1 1 calc R
C18A C 1.4393(8) 0.1845(6) 0.6458(12) 0.402(15) Uani 1 1 d GU
H11 H 1.4478 0.1998 0.6643 0.482 Uiso 1 1 calc R
C19A C 1.4245(9) 0.1625(10) 0.6529(9) 0.383(14) Uani 1 1 d GU
N1B N 1.2936(8) 0.0291(4) 0.3572(6) 0.318(12) Uani 1 1 d GU
C5B C 1.3105(5) 0.0440(6) 0.3438(8) 0.302(12) Uani 1 1 d GU
H12 H 1.3340 0.0401 0.3558 0.362 Uiso 1 1 calc R
C4B C 1.2923(9) 0.0648(6) 0.3125(9) 0.309(11) Uani 1 1 d GU
H13 H 1.3036 0.0748 0.3036 0.371 Uiso 1 1 calc R
C3B C 1.2572(9) 0.0707(5) 0.2946(7) 0.332(12) Uani 1 1 d GU
C2B C 1.2403(5) 0.0557(6) 0.3080(9) 0.333(13) Uani 1 1 d GU
H14 H 1.2168 0.0596 0.2960 0.400 Uiso 1 1 calc R
C1B C 1.2585(8) 0.0349(6) 0.3393(10) 0.325(12) Uani 1 1 d GU
H15 H 1.2472 0.0249 0.3483 0.390 Uiso 1 1 calc R
N2B N 0.9798(5) 0.1759(5) 0.0861(9) 0.322(11) Uani 1 1 d GU
C6B C 1.0017(8) 0.1591(5) 0.1229(9) 0.336(12) Uani 1 1 d GU
H16 H 0.9927 0.1505 0.1360 0.404 Uiso 1 1 calc R
C7B C 1.0371(7) 0.1551(5) 0.1402(7) 0.335(13) Uani 1 1 d GU
H17 H 1.0517 0.1439 0.1649 0.402 Uiso 1 1 calc R
C8B C 1.0505(5) 0.1680(6) 0.1207(10) 0.322(12) Uani 1 1 d GU
C9B C 1.0286(8) 0.1847(5) 0.0838(10) 0.321(11) Uani 1 1 d GU
H18 H 1.0376 0.1933 0.0707 0.386 Uiso 1 1 calc R
C10B C 0.9933(7) 0.1887(5) 0.0665(7) 0.312(12) Uani 1 1 d GU
H19 H 0.9786 0.1999 0.0418 0.374 Uiso 1 1 calc R
C11B C 1.2430(10) 0.0935(10) 0.2655(14) 0.359(13) Uani 1 1 d U
C12B C 1.2249(11) 0.1120(10) 0.2390(15) 0.359(13) Uani 1 1 d U
C13B C 1.0831(10) 0.1643(8) 0.1330(14) 0.331(14) Uani 1 1 d DU
C14B C 1.1139(11) 0.1595(8) 0.1502(14) 0.336(14) Uani 1 1 d DU
N3B N 1.1697(9) 0.1366(6) 0.1923(10) 0.343(10) Uani 1 1 d GU
C15B C 1.2049(9) 0.1326(5) 0.2089(8) 0.358(13) Uani 1 1 d GU
C16B C 1.2204(5) 0.1502(8) 0.1964(11) 0.390(14) Uani 1 1 d GU
H20 H 1.2439 0.1476 0.2075 0.468 Uiso 1 1 calc R
C17B C 1.2007(10) 0.1718(6) 0.1672(11) 0.384(14) Uani 1 1 d GU
H21 H 1.2111 0.1835 0.1588 0.461 Uiso 1 1 calc R
C18B C 1.1656(9) 0.1757(5) 0.1506(8) 0.364(14) Uani 1 1 d GU
H22 H 1.1524 0.1902 0.1311 0.437 Uiso 1 1 calc R
C19B C 1.1500(5) 0.1581(7) 0.1632(10) 0.348(13) Uani 1 1 d GU
N1C N 0.9414(6) 0.2169(7) 0.0943(12) 0.340(11) Uani 1 1 d GU
C1C C 0.9474(6) 0.2179(7) 0.1349(12) 0.361(14) Uani 1 1 d GU
H23 H 0.9458 0.2019 0.1469 0.433 Uiso 1 1 calc R
C2C C 0.9560(6) 0.2427(9) 0.1574(7) 0.366(13) Uani 1 1 d GU
H24 H 0.9601 0.2433 0.1846 0.439 Uiso 1 1 calc R
C3C C 0.9585(7) 0.2666(6) 0.1395(12) 0.370(14) Uani 1 1 d GU
C4C C 0.9525(7) 0.2657(7) 0.0989(13) 0.351(13) Uani 1 1 d GU
H25 H 0.9542 0.2817 0.0869 0.421 Uiso 1 1 calc R
C5C C 0.9439(6) 0.2408(10) 0.0763(7) 0.354(13) Uani 1 1 d GU
H26 H 0.9398 0.2402 0.0492 0.425 Uiso 1 1 calc R
N2C N 0.9914(6) 0.3633(9) 0.4416(7) 0.341(9) Uani 1 1 d GU
C6C C 0.9822(7) 0.3400(6) 0.4154(13) 0.381(14) Uani 1 1 d GU
H27 H 0.9776 0.3235 0.4233 0.457 Uiso 1 1 calc R
C7C C 0.9799(7) 0.3415(7) 0.3773(11) 0.387(14) Uani 1 1 d GU
H28 H 0.9738 0.3259 0.3598 0.464 Uiso 1 1 calc R
C8C C 0.9868(8) 0.3662(10) 0.3654(7) 0.394(14) Uani 1 1 d GU
C9C C 0.9959(8) 0.3895(6) 0.3916(13) 0.377(14) Uani 1 1 d GU
H29 H 1.0005 0.4061 0.3837 0.452 Uiso 1 1 calc R
C10C C 0.9982(6) 0.3880(6) 0.4297(11) 0.346(13) Uani 1 1 d GU
H30 H 1.0043 0.4036 0.4473 0.416 Uiso 1 1 calc R
C11C C 0.9641(14) 0.2882(11) 0.1639(17) 0.386(15) Uani 1 1 d DU
C12C C 0.9705(14) 0.3112(11) 0.1795(17) 0.397(15) Uani 1 1 d DU
C13C C 0.9846(14) 0.3609(11) 0.3263(16) 0.411(18) Uani 1 1 d DU
C14C C 0.9862(14) 0.3626(11) 0.2959(16) 0.417(18) Uani 1 1 d DU
N3C N 0.9784(7) 0.3379(9) 0.2383(15) 0.409(12) Uani 1 1 d GU
C15C C 0.9813(8) 0.3356(7) 0.2043(14) 0.413(14) Uani 1 1 d GU
C16C C 0.9896(8) 0.3586(12) 0.1905(9) 0.464(16) Uani 1 1 d GU
H31 H 0.9915 0.3570 0.1677 0.557 Uiso 1 1 calc R
C17C C 0.9949(8) 0.3839(9) 0.2106(15) 0.469(17) Uani 1 1 d GU
H32 H 1.0004 0.3993 0.2013 0.562 Uiso 1 1 calc R
C18C C 0.9920(9) 0.3863(8) 0.2446(14) 0.460(17) Uani 1 1 d GU
H33 H 0.9956 0.4033 0.2581 0.552 Uiso 1 1 calc R
C19C C 0.9837(8) 0.3633(12) 0.2585(9) 0.419(14) Uani 1 1 d GU
N1D N 0.6403(8) 0.2120(5) 0.1858(10) 0.284(9) Uani 1 1 d GU
C1D C 0.6748(8) 0.2118(5) 0.2254(10) 0.330(13) Uani 1 1 d GU
H34 H 0.6871 0.1953 0.2369 0.396 Uiso 1 1 calc R
C2D C 0.6907(5) 0.2364(8) 0.2477(6) 0.340(13) Uani 1 1 d GU
H35 H 0.7138 0.2363 0.2741 0.407 Uiso 1 1 calc R
C3D C 0.6723(9) 0.2611(5) 0.2305(10) 0.318(11) Uani 1 1 d GU
C4D C 0.6378(8) 0.2612(5) 0.1910(11) 0.299(11) Uani 1 1 d GU
H36 H 0.6254 0.2777 0.1794 0.359 Uiso 1 1 calc R
C5D C 0.6218(4) 0.2367(7) 0.1686(6) 0.288(11) Uani 1 1 d GU
H37 H 0.5988 0.2367 0.1422 0.345 Uiso 1 1 calc R
N2D N 0.9476(5) 0.3585(9) 0.4706(7) 0.356(12) Uani 1 1 d GU
C6D C 0.9265(11) 0.3364(6) 0.4647(10) 0.374(14) Uani 1 1 d GU
H38 H 0.9368 0.3193 0.4768 0.449 Uiso 1 1 calc R
C7D C 0.8899(10) 0.3398(7) 0.4407(11) 0.367(13) Uani 1 1 d GU
H39 H 0.8758 0.3250 0.4368 0.440 Uiso 1 1 calc R
C8D C 0.8745(5) 0.3653(9) 0.4226(8) 0.336(12) Uani 1 1 d GU
C9D C 0.8956(11) 0.3875(6) 0.4285(10) 0.356(13) Uani 1 1 d GU
H40 H 0.8853 0.4045 0.4163 0.427 Uiso 1 1 calc R
C10D C 0.9322(10) 0.3840(7) 0.4525(10) 0.361(14) Uani 1 1 d GU
H41 H 0.9463 0.3988 0.4564 0.433 Uiso 1 1 calc R
C11D C 0.6875(11) 0.2870(8) 0.2561(13) 0.328(13) Uani 1 1 d DU
C12D C 0.7043(11) 0.3067(9) 0.2787(14) 0.344(13) Uani 1 1 d DU
C13D C 0.8360(13) 0.3614(8) 0.3967(15) 0.333(13) Uani 1 1 d U
C14D C 0.8022(13) 0.3595(9) 0.3752(15) 0.349(14) Uani 1 1 d U
N3D N 0.7510(11) 0.3338(6) 0.3271(12) 0.362(11) Uani 1 1 d GU
C15D C 0.7142(11) 0.3313(6) 0.3012(9) 0.362(13) Uani 1 1 d GU
C16D C 0.6942(6) 0.3519(9) 0.3019(10) 0.378(14) Uani 1 1 d GU
H42 H 0.6696 0.3503 0.2846 0.453 Uiso 1 1 calc R
C17D C 0.7110(11) 0.3750(6) 0.3286(13) 0.392(14) Uani 1 1 d GU
H43 H 0.6977 0.3888 0.3291 0.470 Uiso 1 1 calc R
C18D C 0.7479(11) 0.3775(6) 0.3545(10) 0.383(14) Uani 1 1 d GU
H44 H 0.7591 0.3929 0.3723 0.459 Uiso 1 1 calc R
C19D C 0.7678(6) 0.3569(9) 0.3537(9) 0.360(13) Uani 1 1 d GU
N1E N 0.8787(5) 0.1859(5) 0.0375(11) 0.332(11) Uani 1 1 d GU
C1E C 0.8561(9) 0.2000(5) -0.0024(10) 0.332(12) Uani 1 1 d GU
H45 H 0.8639 0.2049 -0.0187 0.398 Uiso 1 1 calc R
C2E C 0.8218(8) 0.2068(5) -0.0178(7) 0.335(12) Uani 1 1 d GU
H46 H 0.8067 0.2162 -0.0445 0.401 Uiso 1 1 calc R
C3E C 0.8101(5) 0.1995(6) 0.0066(11) 0.339(12) Uani 1 1 d GU
C4E C 0.8326(9) 0.1854(5) 0.0464(10) 0.337(12) Uani 1 1 d GU
H47 H 0.8248 0.1805 0.0627 0.404 Uiso 1 1 calc R
C5E C 0.8669(8) 0.1786(5) 0.0618(7) 0.326(12) Uani 1 1 d GU
H48 H 0.8820 0.1692 0.0885 0.391 Uiso 1 1 calc R
N2E N 0.6273(9) 0.1835(5) 0.1112(10) 0.310(10) Uani 1 1 d GU
C6E C 0.6601(8) 0.1757(5) 0.1223(8) 0.351(14) Uani 1 1 d GU
H49 H 0.6761 0.1658 0.1481 0.422 Uiso 1 1 calc R
C7E C 0.6688(6) 0.1827(6) 0.0947(13) 0.367(14) Uani 1 1 d GU
H50 H 0.6907 0.1775 0.1021 0.440 Uiso 1 1 calc R
C8E C 0.6449(10) 0.1976(6) 0.0561(11) 0.349(14) Uani 1 1 d GU
C9E C 0.6122(9) 0.2054(5) 0.0451(8) 0.337(13) Uani 1 1 d GU
H51 H 0.5962 0.2153 0.0192 0.405 Uiso 1 1 calc R
C10E C 0.6034(5) 0.1984(5) 0.0726(12) 0.337(14) Uani 1 1 d GU
H52 H 0.5815 0.2036 0.0652 0.404 Uiso 1 1 calc R
C11E C 0.7747(12) 0.2091(9) -0.0099(15) 0.344(14) Uani 1 1 d U
C12E C 0.7452(12) 0.2128(9) -0.0257(16) 0.347(15) Uani 1 1 d U
C13E C 0.6534(12) 0.2047(10) 0.0268(16) 0.348(19) Uani 1 1 d U
C14E C 0.6614(12) 0.2123(10) 0.0054(16) 0.346(19) Uani 1 1 d U
N3E N 0.7013(9) 0.2124(4) -0.0113(7) 0.334(11) Uani 1 1 d GU
C15E C 0.7122(6) 0.2199(6) -0.0365(12) 0.343(13) Uani 1 1 d GU
C16E C 0.6891(11) 0.2343(6) -0.0759(11) 0.353(12) Uani 1 1 d GU
H53 H 0.6964 0.2393 -0.0928 0.424 Uiso 1 1 calc R
C17E C 0.6552(9) 0.2411(5) -0.0901(8) 0.376(15) Uani 1 1 d GU
H54 H 0.6397 0.2507 -0.1165 0.451 Uiso 1 1 calc R
C18E C 0.6443(6) 0.2336(6) -0.0649(13) 0.364(13) Uani 1 1 d GU
H55 H 0.6216 0.2382 -0.0744 0.437 Uiso 1 1 calc R
C19E C 0.6674(10) 0.2193(6) -0.0254(11) 0.346(13) Uani 1 1 d GU
N1F N 0.5934(11) 0.1433(6) 0.1197(14) 0.386(11) Uani 1 1 d GU
C1F C 0.6117(7) 0.1187(10) 0.1383(9) 0.417(15) Uani 1 1 d GDU
H56 H 0.6332 0.1185 0.1668 0.500 Uiso 1 1 calc R
C2F C 0.5980(11) 0.0943(6) 0.1143(16) 0.475(17) Uani 1 1 d GU
H57 H 0.6103 0.0779 0.1267 0.570 Uiso 1 1 calc R
C3F C 0.5659(12) 0.0946(7) 0.0717(15) 0.512(16) Uani 1 1 d GDU
C4F C 0.5476(8) 0.1192(10) 0.0531(9) 0.527(18) Uani 1 1 d GU
H58 H 0.5261 0.1194 0.0246 0.632 Uiso 1 1 calc R
C5F C 0.5613(11) 0.1436(6) 0.0771(15) 0.473(17) Uani 1 1 d GDU
H59 H 0.5490 0.1600 0.0647 0.568 Uiso 1 1 calc R
C11F C 0.5565(13) 0.0705(7) 0.0457(16) 0.509(19) Uani 1 1 d DU
C12F C 0.5474(13) 0.0485(7) 0.0254(16) 0.483(18) Uani 1 1 d DU
N3F N 0.5501(11) 0.0000 0.0236(14) 0.47(2) Uani 1 2 d SDU
C15F C 0.5328(9) 0.0239(3) 0.0006(12) 0.461(16) Uani 1 1 d DU
C16F C 0.5048(10) 0.0249(3) -0.0434(12) 0.448(17) Uani 1 1 d DU
H60 H 0.4951 0.0416 -0.0577 0.538 Uiso 1 1 calc R
C17F C 0.4909(13) 0.0000 -0.0667(15) 0.46(2) Uani 1 2 d SDU
H61 H 0.4728 0.0000 -0.0971 0.557 Uiso 1 2 calc SR
N1G N 0.9166(7) 0.1452(7) 0.0305(15) 0.382(11) Uani 1 1 d GU
C1G C 0.9073(7) 0.1449(7) -0.0119(15) 0.423(15) Uani 1 1 d GDU
H62 H 0.9066 0.1613 -0.0250 0.507 Uiso 1 1 calc R
C2G C 0.8990(8) 0.1201(11) -0.0346(9) 0.462(16) Uani 1 1 d GU
H63 H 0.8928 0.1200 -0.0629 0.554 Uiso 1 1 calc R
C3G C 0.9001(8) 0.0956(7) -0.0149(17) 0.491(16) Uani 1 1 d GDU
C4G C 0.9094(8) 0.0959(7) 0.0275(17) 0.457(16) Uani 1 1 d GU
H64 H 0.9101 0.0795 0.0406 0.549 Uiso 1 1 calc R
C5G C 0.9177(7) 0.1207(11) 0.0502(9) 0.422(14) Uani 1 1 d GDU
H65 H 0.9239 0.1208 0.0785 0.506 Uiso 1 1 calc R
C11G C 0.8970(13) 0.0689(8) -0.0336(17) 0.546(19) Uani 1 1 d DU
C12G C 0.8876(13) 0.0505(10) -0.0619(17) 0.59(2) Uani 1 1 d DU
N3G N 0.8842(11) 0.0000 -0.0672(19) 0.62(3) Uani 1 2 d SDU
C15G C 0.8799(9) 0.0253(3) -0.0867(16) 0.62(2) Uani 1 1 d DU
C16G C 0.8683(12) 0.0250(4) -0.1301(17) 0.63(3) Uani 1 1 d DU
H66 H 0.8648 0.0414 -0.1449 0.756 Uiso 1 1 calc R
C17G C 0.8622(17) 0.0000 -0.151(2) 0.64(3) Uani 1 2 d SDU
H67 H 0.8535 0.0000 -0.1804 0.764 Uiso 1 2 calc SR
Pd1 Pd 0.92912(9) 0.18102(8) 0.06141(14) 0.329(3) Uani 1 1 d U
Pd2 Pd 1.31962(11) 0.0000 0.40413(15) 0.301(3) Uani 1 2 d S
Pd3 Pd 0.61604(8) 0.17741(6) 0.15337(12) 0.298(3) Uani 1 1 d U
Pd4 Pd 1.0000 0.36483(10) 0.5000 0.326(3) Uani 1 2 d SU
F11A F 0.9440(11) 0.1474(8) 0.1433(17) 0.60(2) Uiso 1 1 d .
F12A F 0.9237(7) 0.2297(5) -0.0148(9) 0.437(15) Uiso 1 1 d D
F12B F 0.9315(7) 0.1951(6) -0.0407(8) 0.410(13) Uiso 1 1 d D
F12C F 0.9049(6) 0.2294(5) -0.0809(8) 0.379(12) Uiso 1 1 d D
F12D F 0.8809(8) 0.2051(5) -0.0611(8) 0.451(15) Uiso 1 1 d D
F21A F 1.2454(16) 0.0000 0.419(2) 0.62(3) Uiso 1 2 d S
F22A F 1.3860(14) 0.0000 0.4024(16) 0.51(3) Uiso 1 2 d S
F22B F 1.380(3) 0.085(2) 0.331(3) 1.09(7) Uiso 1 1 d .
F31A F 0.6859(15) 0.1415(9) 0.2127(18) 0.63(3) Uiso 1 1 d .
F32A F 0.5436(6) 0.2092(5) 0.0892(8) 0.393(11) Uiso 1 1 d D
F32B F 0.4822(7) 0.2113(7) 0.0366(12) 0.64(3) Uiso 1 1 d D
F32C F 0.5116(12) 0.2412(8) 0.0970(12) 0.92(5) Uiso 1 1 d D
F32D F 0.5174(10) 0.2467(7) 0.0412(4) 0.97(6) Uiso 1 1 d D
F41A F 1.0000 0.303(3) 0.5000 0.93(8) Uiso 1 2 d S
F42A F 1.010(2) 0.4424(8) 0.498(3) 0.69(3) Uiso 1 1 d .
B11 B 0.9583(12) 0.1451(9) 0.1942(18) 0.32(2) Uiso 1 1 d .
B12 B 0.9105(6) 0.2149(4) -0.0493(7) 1.1(4) Uiso 1 1 d D
B22 B 1.4052(18) 0.0000 0.388(2) 0.32(3) Uiso 1 2 d S
B31 B 0.723(2) 0.1346(13) 0.248(3) 0.44(3) Uiso 1 1 d .
B32 B 0.5132(6) 0.2273(4) 0.0654(6) 0.154(10) Uiso 1 1 d D
B41 B 1.0000 0.269(4) 0.5000 0.66(9) Uiso 1 2 d S
O1 O 1.0637(17) 0.2314(13) 0.216(2) 0.73(4) Uiso 1 1 d .
O2 O 1.0000 0.1151(14) 0.0000 0.61(4) Uiso 1 2 d S
O3 O 0.484(2) 0.1642(18) 0.094(3) 0.80(5) Uiso 0.80 1 d P
O4 O 0.606(2) 0.2921(17) -0.183(3) 0.77(5) Uiso 0.80 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 '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'
B B 0.0038 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0136 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0227 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0347 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.3465 1.8573 '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
C1A N1A C5A 120.0 . .
C1A N1A Pd2 125(3) . .
C5A N1A Pd2 115(3) . .
N1A C1A C2A 120.0 . .
C1A C2A C3A 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A C11A 129(4) . .
C2A C3A C11A 111(4) . .
C3A C4A C5A 120.0 . .
C4A C5A N1A 120.0 . .
C6A N2A C10A 120.0 . .
C6A N2A Pd3 123(3) . 2_756
C10A N2A Pd3 117(3) . 2_756
N2A C6A C7A 120.0 . .
C8A C7A C6A 120.0 . .
C9A C8A C7A 120.0 . .
C9A C8A C13A 123(4) . .
C7A C8A C13A 117(4) . .
C10A C9A C8A 120.0 . .
C9A C10A N2A 120.0 . .
C12A C11A C3A 169(7) . .
C11A C12A C15A 166(7) . .
C14A C13A C8A 177(7) . .
C13A C14A C19A 178(8) . .
C15A N3A C19A 120.0 . .
N3A C15A C16A 120.0 . .
N3A C15A C12A 126(4) . .
C16A C15A C12A 114(4) . .
C17A C16A C15A 120.0 . .
C16A C17A C18A 120.0 . .
C19A C18A C17A 120.0 . .
C14A C19A C18A 125(5) . .
C14A C19A N3A 115(5) . .
C18A C19A N3A 120.0 . .
C5B N1B C1B 120.0 . .
C5B N1B Pd2 121(2) . .
C1B N1B Pd2 119(2) . .
C4B C5B N1B 120.0 . .
C5B C4B C3B 120.0 . .
C2B C3B C4B 120.0 . .
C2B C3B C11B 126(3) . .
C4B C3B C11B 113(3) . .
C3B C2B C1B 120.0 . .
C2B C1B N1B 120.0 . .
C6B N2B C10B 120.0 . .
C6B N2B Pd1 119(2) . .
C10B N2B Pd1 121(2) . .
C7B C6B N2B 120.0 . .
C8B C7B C6B 120.0 . .
C13B C8B C7B 125(3) . .
C13B C8B C9B 115(3) . .
C7B C8B C9B 120.0 . .
C8B C9B C10B 120.0 . .
N2B C10B C9B 120.0 . .
C12B C11B C3B 168(5) . .
C11B C12B C15B 179(5) . .
C14B C13B C8B 170(5) . .
C13B C14B C19B 166(5) . .
C15B N3B C19B 120.0 . .
C12B C15B N3B 120(4) . .
C12B C15B C16B 120(4) . .
N3B C15B C16B 120.0 . .
C15B C16B C17B 120.0 . .
C18B C17B C16B 120.0 . .
C17B C18B C19B 120.0 . .
C18B C19B N3B 120.0 . .
C18B C19B C14B 128(4) . .
N3B C19B C14B 112(3) . .
C1C N1C C5C 120.0 . .
C1C N1C Pd1 120(3) . .
C5C N1C Pd1 120(3) . .
C2C C1C N1C 120.0 . .
C3C C2C C1C 120.0 . .
C11C C3C C4C 129(4) . .
C11C C3C C2C 111(4) . .
C4C C3C C2C 120.0 . .
C3C C4C C5C 120.0 . .
C4C C5C N1C 120.0 . .
C6C N2C C10C 120.0 . .
C6C N2C Pd4 126(3) . .
C10C N2C Pd4 114(3) . .
N2C C6C C7C 120.0 . .
C6C C7C C8C 120.0 . .
C9C C8C C7C 120.0 . .
C9C C8C C13C 133(4) . .
C7C C8C C13C 107(4) . .
C8C C9C C10C 120.0 . .
C9C C10C N2C 120.0 . .
C12C C11C C3C 164(7) . .
C11C C12C C15C 170(7) . .
C14C C13C C8C 165(6) . .
C13C C14C C19C 173(6) . .
C15C N3C C19C 120.0 . .
N3C C15C C16C 120.0 . .
N3C C15C C12C 120(5) . .
C16C C15C C12C 119(5) . .
C17C C16C C15C 120.0 . .
C18C C17C C16C 120.0 . .
C17C C18C C19C 120.0 . .
C14C C19C C18C 124(5) . .
C14C C19C N3C 115(6) . .
C18C C19C N3C 120.0 . .
C1D N1D C5D 120.0 . .
C1D N1D Pd3 122(2) . .
C5D N1D Pd3 118(2) . .
C2D C1D N1D 120.0 . .
C1D C2D C3D 120.0 . .
C2D C3D C4D 120.0 . .
C2D C3D C11D 120(3) . .
C4D C3D C11D 119(3) . .
C5D C4D C3D 120.0 . .
C4D C5D N1D 120.0 . .
C6D N2D C10D 120.0 . .
C6D N2D Pd4 136(3) . .
C10D N2D Pd4 104(3) . .
N2D C6D C7D 120.0 . .
C8D C7D C6D 120.0 . .
C7D C8D C9D 120.0 . .
C7D C8D C13D 106(4) . .
C9D C8D C13D 134(4) . .
C10D C9D C8D 120.0 . .
C9D C10D N2D 120.0 . .
C12D C11D C3D 171(5) . .
C11D C12D C15D 164(5) . .
C14D C13D C8D 176(5) . .
C13D C14D C19D 179(6) . .
C15D N3D C19D 120.0 . .
C12D C15D N3D 109(4) . .
C12D C15D C16D 131(4) . .
N3D C15D C16D 120.0 . .
C17D C16D C15D 120.0 . .
C16D C17D C18D 120.0 . .
C19D C18D C17D 120.0 . .
C14D C19D C18D 122(4) . .
C14D C19D N3D 118(4) . .
C18D C19D N3D 120.0 . .
C1E N1E C5E 120.0 . .
C1E N1E Pd1 118(2) . .
C5E N1E Pd1 122(2) . .
C2E C1E N1E 120.0 . .
C3E C2E C1E 120.0 . .
C2E C3E C4E 120.0 . .
C2E C3E C11E 117(3) . .
C4E C3E C11E 123(3) . .
C5E C4E C3E 120.0 . .
C4E C5E N1E 120.0 . .
C6E N2E C10E 120.0 . .
C6E N2E Pd3 121(2) . .
C10E N2E Pd3 119(2) . .
C7E C6E N2E 120.0 . .
C6E C7E C8E 120.0 . .
C9E C8E C7E 120.0 . .
C9E C8E C13E 119(4) . .
C7E C8E C13E 121(4) . .
C8E C9E C10E 120.0 . .
C9E C10E N2E 120.0 . .
C12E C11E C3E 169(5) . .
C11E C12E C15E 168(6) . .
C14E C13E C8E 175(6) . .
C13E C14E C19E 172(6) . .
C15E N3E C19E 120.0 . .
C16E C15E N3E 120.0 . .
C16E C15E C12E 116(4) . .
N3E C15E C12E 124(4) . .
C15E C16E C17E 120.0 . .
C18E C17E C16E 120.0 . .
C17E C18E C19E 120.0 . .
C18E C19E N3E 120.0 . .
C18E C19E C14E 127(4) . .
N3E C19E C14E 113(4) . .
C1F N1F C5F 120.0 . .
C1F N1F Pd3 118(3) . .
C5F N1F Pd3 122(3) . .
C2F C1F N1F 120.0 . .
C1F C2F C3F 120.0 . .
C4F C3F C2F 120.0 . .
C4F C3F C11F 121(5) . .
C2F C3F C11F 118(5) . .
C3F C4F C5F 120.0 . .
C4F C5F N1F 120.0 . .
C12F C11F C3F 174(6) . .
C11F C12F C15F 173(5) . .
C15F N3F C15F 114(3) 6 .
C16F C15F N3F 124.2(19) . .
C16F C15F C12F 120(3) . .
N3F C15F C12F 115(3) . .
C15F C16F C17F 119(2) . .
C16F C17F C16F 119(3) . 6
C1G N1G C5G 120.0 . .
C1G N1G Pd1 118(3) . .
C5G N1G Pd1 122(3) . .
N1G C1G C2G 120.0 . .
C3G C2G C1G 120.0 . .
C2G C3G C4G 120.0 . .
C2G C3G C11G 123(5) . .
C4G C3G C11G 117(5) . .
C5G C4G C3G 120.0 . .
C4G C5G N1G 120.0 . .
C12G C11G C3G 160(7) . .
C11G C12G C15G 168(7) . .
C15G N3G C15G 125(3) 6 .
N3G C15G C16G 117(2) . .
N3G C15G C12G 120(4) . .
C16G C15G C12G 123(4) . .
C17G C16G C15G 119(2) . .
C16G C17G C16G 123(3) . 6
N1G Pd1 N1E 89.5(9) . .
N1G Pd1 N2B 90.4(9) . .
N1E Pd1 N2B 179.3(15) . .
N1G Pd1 N1C 177.8(18) . .
N1E Pd1 N1C 89.5(9) . .
N2B Pd1 N1C 90.5(9) . .
N1B Pd2 N1B 89.5(12) . 6
N1B Pd2 N1A 175.9(15) . 6
N1B Pd2 N1A 90.4(9) 6 6
N1B Pd2 N1A 90.4(9) . .
N1B Pd2 N1A 175.9(15) 6 .
N1A Pd2 N1A 89.3(12) 6 .
N1F Pd3 N1D 176.8(10) . .
N1F Pd3 N2A 94.0(11) . 2_756
N1D Pd3 N2A 89.0(9) . 2_756
N1F Pd3 N2E 84.8(11) . .
N1D Pd3 N2E 92.1(8) . .
N2A Pd3 N2E 178.1(14) 2_756 .
N2C Pd4 N2C 176(2) . 2_756
N2C Pd4 N2D 91.8(10) . .
N2C Pd4 N2D 87.6(10) 2_756 .
N2C Pd4 N2D 87.6(10) . 2_756
N2C Pd4 N2D 91.8(10) 2_756 2_756
N2D Pd4 N2D 163(2) . 2_756
F12B B12 F12A 109.9(13) . .
F12B B12 F12C 109.8(13) . .
F12A B12 F12C 110.6(13) . .
F12B B12 F12D 109.1(13) . .
F12A B12 F12D 108.5(13) . .
F12C B12 F12D 108.9(13) . .
F32D B32 F32B 110.8(12) . .
F32D B32 F32C 110.1(12) . .
F32B B32 F32C 110.3(12) . .
F32D B32 F32A 109.2(12) . .
F32B B32 F32A 108.6(12) . .
F32C B32 F32A 107.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.3900 .
N1A C5A 1.3900 .
N1A Pd2 2.069(19) .
C1A C2A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C3A C11A 1.41(5) .
C4A C5A 1.3900 .
N2A C6A 1.3900 .
N2A C10A 1.3900 .
N2A Pd3 1.98(2) 2_756
C6A C7A 1.3900 .
C7A C8A 1.3900 .
C8A C9A 1.3900 .
C8A C13A 1.55(5) .
C9A C10A 1.3900 .
C11A C12A 1.06(5) .
C12A C15A 1.50(5) .
C13A C14A 1.13(6) .
C14A C19A 1.31(5) .
N3A C15A 1.3900 .
N3A C19A 1.3900 .
C15A C16A 1.3900 .
C16A C17A 1.3900 .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
N1B C5B 1.3900 .
N1B C1B 1.3900 .
N1B Pd2 2.003(17) .
C5B C4B 1.3900 .
C4B C3B 1.3900 .
C3B C2B 1.3900 .
C3B C11B 1.41(5) .
C2B C1B 1.3900 .
N2B C6B 1.3900 .
N2B C10B 1.3900 .
N2B Pd1 1.993(16) .
C6B C7B 1.3900 .
C7B C8B 1.3900 .
C8B C13B 1.33(4) .
C8B C9B 1.3900 .
C9B C10B 1.3900 .
C11B C12B 1.22(4) .
C12B C15B 1.38(4) .
C13B C14B 1.200(18) .
C14B C19B 1.47(4) .
N3B C15B 1.3900 .
N3B C19B 1.3900 .
C15B C16B 1.3900 .
C16B C17B 1.3900 .
C17B C18B 1.3900 .
C18B C19B 1.3900 .
N1C C1C 1.3900 .
N1C C5C 1.3900 .
N1C Pd1 2.01(2) .
C1C C2C 1.3900 .
C2C C3C 1.3900 .
C3C C11C 1.32(5) .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
N2C C6C 1.3900 .
N2C C10C 1.3900 .
N2C Pd4 2.004(19) .
C6C C7C 1.3900 .
C7C C8C 1.3900 .
C8C C9C 1.3900 .
C8C C13C 1.45(5) .
C9C C10C 1.3900 .
C11C C12C 1.22(2) .
C12C C15C 1.40(5) .
C13C C14C 1.211(19) .
C14C C19C 1.36(5) .
N3C C15C 1.3900 .
N3C C19C 1.3900 .
C15C C16C 1.3900 .
C16C C17C 1.3900 .
C17C C18C 1.3900 .
C18C C19C 1.3900 .
N1D C1D 1.3900 .
N1D C5D 1.3900 .
N1D Pd3 1.982(17) .
C1D C2D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C3D C11D 1.48(4) .
C4D C5D 1.3900 .
N2D C6D 1.3900 .
N2D C10D 1.3900 .
N2D Pd4 2.03(2) .
C6D C7D 1.3900 .
C7D C8D 1.3900 .
C8D C9D 1.3900 .
C8D C13D 1.46(5) .
C9D C10D 1.3900 .
C11D C12D 1.206(19) .
C12D C15D 1.38(4) .
C13D C14D 1.28(4) .
C14D C19D 1.31(4) .
N3D C15D 1.3900 .
N3D C19D 1.3900 .
C15D C16D 1.3900 .
C16D C17D 1.3900 .
C17D C18D 1.3900 .
C18D C19D 1.3900 .
N1E C1E 1.3900 .
N1E C5E 1.3900 .
N1E Pd1 1.987(17) .
C1E C2E 1.3900 .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C3E C11E 1.46(4) .
C4E C5E 1.3900 .
N2E C6E 1.3900 .
N2E C10E 1.3900 .
N2E Pd3 2.002(19) .
C6E C7E 1.3900 .
C7E C8E 1.3900 .
C8E C9E 1.3900 .
C8E C13E 1.44(5) .
C9E C10E 1.3900 .
C11E C12E 1.15(4) .
C12E C15E 1.40(4) .
C13E C14E 1.15(5) .
C14E C19E 1.41(5) .
N3E C15E 1.3900 .
N3E C19E 1.3900 .
C15E C16E 1.3900 .
C16E C17E 1.3900 .
C17E C18E 1.3900 .
C18E C19E 1.3900 .
N1F C1F 1.3900 .
N1F C5F 1.3900 .
N1F Pd3 1.96(2) .
C1F C2F 1.3900 .
C2F C3F 1.3900 .
C3F C4F 1.3900 .
C3F C11F 1.414(18) .
C4F C5F 1.3900 .
C11F C12F 1.233(18) .
C12F C15F 1.414(18) .
N3F C15F 1.381(17) 6
N3F C15F 1.381(17) .
C15F C16F 1.364(18) .
C16F C17F 1.401(17) .
C17F C16F 1.401(17) 6
N1G C1G 1.3900 .
N1G C5G 1.3900 .
N1G Pd1 1.98(3) .
C1G C2G 1.3900 .
C2G C3G 1.3900 .
C3G C4G 1.3900 .
C3G C11G 1.444(19) .
C4G C5G 1.3900 .
C11G C12G 1.25(2) .
C12G C15G 1.448(19) .
N3G C15G 1.387(17) 6
N3G C15G 1.387(17) .
C15G C16G 1.388(19) .
C16G C17G 1.382(17) .
C17G C16G 1.382(17) 6
Pd2 N1B 2.003(17) 6
Pd2 N1A 2.069(19) 6
Pd3 N2A 1.98(2) 2_756
Pd4 N2C 2.004(19) 2_756
Pd4 N2D 2.03(2) 2_756
F11A B11 1.62(5) .
F12A B12 1.27(3) .
F12B B12 1.27(3) .
F12C B12 1.27(3) .
F12D B12 1.28(3) .
F22A B22 1.33(7) .
F31A B31 1.47(7) .
F32A B32 1.441(19) .
F32B B32 1.42(2) .
F32C B32 1.42(2) .
F32D B32 1.41(2) .
F41A B41 1.64(17) .
F42A F42A 1.04(13) 2_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5A N1A C1A C2A 0.0 . .
Pd2 N1A C1A C2A -170.4(16) . .
N1A C1A C2A C3A 0.0 . .
C1A C2A C3A C4A 0.0 . .
C1A C2A C3A C11A 178(3) . .
C2A C3A C4A C5A 0.0 . .
C11A C3A C4A C5A -178(4) . .
C3A C4A C5A N1A 0.0 . .
C1A N1A C5A C4A 0.0 . .
Pd2 N1A C5A C4A 171.3(15) . .
C10A N2A C6A C7A 0.0 . .
Pd3 N2A C6A C7A 176.3(16) 2_756 .
N2A C6A C7A C8A 0.0 . .
C6A C7A C8A C9A 0.0 . .
C6A C7A C8A C13A -175(3) . .
C7A C8A C9A C10A 0.0 . .
C13A C8A C9A C10A 175(3) . .
C8A C9A C10A N2A 0.0 . .
C6A N2A C10A C9A 0.0 . .
Pd3 N2A C10A C9A -176.5(16) 2_756 .
C4A C3A C11A C12A -24(38) . .
C2A C3A C11A C12A 158(36) . .
C3A C11A C12A C15A -154(22) . .
C9A C8A C13A C14A -79(100) . .
C7A C8A C13A C14A 95(100) . .
C8A C13A C14A C19A 60(100) . .
C19A N3A C15A C16A 0.0 . .
C19A N3A C15A C12A 178(3) . .
C11A C12A C15A N3A 45(29) . .
C11A C12A C15A C16A -137(28) . .
N3A C15A C16A C17A 0.0 . .
C12A C15A C16A C17A -179(3) . .
C15A C16A C17A C18A 0.0 . .
C16A C17A C18A C19A 0.0 . .
C13A C14A C19A C18A -13(100) . .
C13A C14A C19A N3A 170(100) . .
C17A C18A C19A C14A -176(4) . .
C17A C18A C19A N3A 0.0 . .
C15A N3A C19A C14A 177(4) . .
C15A N3A C19A C18A 0.0 . .
C1B N1B C5B C4B 0.0 . .
Pd2 N1B C5B C4B -177.4(14) . .
N1B C5B C4B C3B 0.0 . .
C5B C4B C3B C2B 0.0 . .
C5B C4B C3B C11B 176(3) . .
C4B C3B C2B C1B 0.0 . .
C11B C3B C2B C1B -175(3) . .
C3B C2B C1B N1B 0.0 . .
C5B N1B C1B C2B 0.0 . .
Pd2 N1B C1B C2B 177.5(14) . .
C10B N2B C6B C7B 0.0 . .
Pd1 N2B C6B C7B 179.5(16) . .
N2B C6B C7B C8B 0.0 . .
C6B C7B C8B C13B -176(3) . .
C6B C7B C8B C9B 0.0 . .
C13B C8B C9B C10B 176(3) . .
C7B C8B C9B C10B 0.0 . .
C6B N2B C10B C9B 0.0 . .
Pd1 N2B C10B C9B -179.5(16) . .
C8B C9B C10B N2B 0.0 . .
C2B C3B C11B C12B -9(25) . .
C4B C3B C11B C12B 176(23) . .
C3B C11B C12B C15B -136(100) . .
C7B C8B C13B C14B -19(29) . .
C9B C8B C13B C14B 164(27) . .
C8B C13B C14B C19B -161(17) . .
C11B C12B C15B N3B 140(100) . .
C11B C12B C15B C16B -42(100) . .
C19B N3B C15B C12B 178(3) . .
C19B N3B C15B C16B 0.0 . .
C12B C15B C16B C17B -178(3) . .
N3B C15B C16B C17B 0.0 . .
C15B C16B C17B C18B 0.0 . .
C16B C17B C18B C19B 0.0 . .
C17B C18B C19B N3B 0.0 . .
C17B C18B C19B C14B 178(3) . .
C15B N3B C19B C18B 0.0 . .
C15B N3B C19B C14B -179(3) . .
C13B C14B C19B C18B 15(22) . .
C13B C14B C19B N3B -167(20) . .
C5C N1C C1C C2C 0.0 . .
Pd1 N1C C1C C2C 179.8(15) . .
N1C C1C C2C C3C 0.0 . .
C1C C2C C3C C11C 175(3) . .
C1C C2C C3C C4C 0.0 . .
C11C C3C C4C C5C -174(4) . .
C2C C3C C4C C5C 0.0 . .
C3C C4C C5C N1C 0.0 . .
C1C N1C C5C C4C 0.0 . .
Pd1 N1C C5C C4C -179.8(15) . .
C10C N2C C6C C7C 0.0 . .
Pd4 N2C C6C C7C -174.6(17) . .
N2C C6C C7C C8C 0.0 . .
C6C C7C C8C C9C 0.0 . .
C6C C7C C8C C13C 176(3) . .
C7C C8C C9C C10C 0.0 . .
C13C C8C C9C C10C -175(4) . .
C8C C9C C10C N2C 0.0 . .
C6C N2C C10C C9C 0.0 . .
Pd4 N2C C10C C9C 175.2(15) . .
C4C C3C C11C C12C -14(26) . .
C2C C3C C11C C12C 171(23) . .
C3C C11C C12C C15C -138(32) . .
C9C C8C C13C C14C 7(24) . .
C7C C8C C13C C14C -169(22) . .
C8C C13C C14C C19C -132(47) . .
C19C N3C C15C C16C 0.0 . .
C19C N3C C15C C12C -170(4) . .
C11C C12C C15C N3C -49(42) . .
C11C C12C C15C C16C 141(40) . .
N3C C15C C16C C17C 0.0 . .
C12C C15C C16C C17C 170(4) . .
C15C C16C C17C C18C 0.0 . .
C16C C17C C18C C19C 0.0 . .
C13C C14C C19C C18C 127(55) . .
C13C C14C C19C N3C -64(56) . .
C17C C18C C19C C14C 168(4) . .
C17C C18C C19C N3C 0.0 . .
C15C N3C C19C C14C -169(3) . .
C15C N3C C19C C18C 0.0 . .
C5D N1D C1D C2D 0.0 . .
Pd3 N1D C1D C2D -178.8(14) . .
N1D C1D C2D C3D 0.0 . .
C1D C2D C3D C4D 0.0 . .
C1D C2D C3D C11D 174(3) . .
C2D C3D C4D C5D 0.0 . .
C11D C3D C4D C5D -174(3) . .
C3D C4D C5D N1D 0.0 . .
C1D N1D C5D C4D 0.0 . .
Pd3 N1D C5D C4D 178.9(13) . .
C10D N2D C6D C7D 0.0 . .
Pd4 N2D C6D C7D -178.0(19) . .
N2D C6D C7D C8D 0.0 . .
C6D C7D C8D C9D 0.0 . .
C6D C7D C8D C13D 175(2) . .
C7D C8D C9D C10D 0.0 . .
C13D C8D C9D C10D -174(3) . .
C8D C9D C10D N2D 0.0 . .
C6D N2D C10D C9D 0.0 . .
Pd4 N2D C10D C9D 178.6(13) . .
C2D C3D C11D C12D 37(33) . .
C4D C3D C11D C12D -149(31) . .
C3D C11D C12D C15D -175(19) . .
C7D C8D C13D C14D 133(73) . .
C9D C8D C13D C14D -52(74) . .
C8D C13D C14D C19D -127(100) . .
C11D C12D C15D N3D 173(18) . .
C11D C12D C15D C16D -5(20) . .
C19D N3D C15D C12D -179(3) . .
C19D N3D C15D C16D 0.0 . .
C12D C15D C16D C17D 179(4) . .
N3D C15D C16D C17D 0.0 . .
C15D C16D C17D C18D 0.0 . .
C16D C17D C18D C19D 0.0 . .
C13D C14D C19D C18D 135(100) . .
C13D C14D C19D N3D -50(100) . .
C17D C18D C19D C14D 175(3) . .
C17D C18D C19D N3D 0.0 . .
C15D N3D C19D C14D -175(3) . .
C15D N3D C19D C18D 0.0 . .
C5E N1E C1E C2E 0.0 . .
Pd1 N1E C1E C2E -172.4(15) . .
N1E C1E C2E C3E 0.0 . .
C1E C2E C3E C4E 0.0 . .
C1E C2E C3E C11E 175(3) . .
C2E C3E C4E C5E 0.0 . .
C11E C3E C4E C5E -175(3) . .
C3E C4E C5E N1E 0.0 . .
C1E N1E C5E C4E 0.0 . .
Pd1 N1E C5E C4E 172.1(16) . .
C10E N2E C6E C7E 0.0 . .
Pd3 N2E C6E C7E -173.2(15) . .
N2E C6E C7E C8E 0.0 . .
C6E C7E C8E C9E 0.0 . .
C6E C7E C8E C13E -179(3) . .
C7E C8E C9E C10E 0.0 . .
C13E C8E C9E C10E 179(3) . .
C8E C9E C10E N2E 0.0 . .
C6E N2E C10E C9E 0.0 . .
Pd3 N2E C10E C9E 173.4(15) . .
C2E C3E C11E C12E 97(31) . .
C4E C3E C11E C12E -88(31) . .
C3E C11E C12E C15E 138(25) . .
C9E C8E C13E C14E 92(66) . .
C7E C8E C13E C14E -89(67) . .
C8E C13E C14E C19E -156(39) . .
C19E N3E C15E C16E 0.0 . .
C19E N3E C15E C12E -177(3) . .
C11E C12E C15E C16E 128(26) . .
C11E C12E C15E N3E -55(27) . .
N3E C15E C16E C17E 0.0 . .
C12E C15E C16E C17E 177(3) . .
C15E C16E C17E C18E 0.0 . .
C16E C17E C18E C19E 0.0 . .
C17E C18E C19E N3E 0.0 . .
C17E C18E C19E C14E 174(3) . .
C15E N3E C19E C18E 0.0 . .
C15E N3E C19E C14E -175(3) . .
C13E C14E C19E C18E 65(49) . .
C13E C14E C19E N3E -121(47) . .
C5F N1F C1F C2F 0.0 . .
Pd3 N1F C1F C2F -175.0(19) . .
N1F C1F C2F C3F 0.0 . .
C1F C2F C3F C4F 0.0 . .
C1F C2F C3F C11F 169(3) . .
C2F C3F C4F C5F 0.0 . .
C11F C3F C4F C5F -168(4) . .
C3F C4F C5F N1F 0.0 . .
C1F N1F C5F C4F 0.0 . .
Pd3 N1F C5F C4F 175(2) . .
C4F C3F C11F C12F -115(67) . .
C2F C3F C11F C12F 77(67) . .
C3F C11F C12F C15F 59(100) . .
C15F N3F C15F C16F -12.0(14) 6 .
C15F N3F C15F C12F 172(3) 6 .
C11F C12F C15F C16F 62(46) . .
C11F C12F C15F N3F -122(45) . .
N3F C15F C16F C17F 4(3) . .
C12F C15F C16F C17F -180(4) . .
C15F C16F C17F C16F 4(5) . 6
C5G N1G C1G C2G 0.0 . .
Pd1 N1G C1G C2G 178.6(16) . .
N1G C1G C2G C3G 0.0 . .
C1G C2G C3G C4G 0.0 . .
C1G C2G C3G C11G -171(3) . .
C2G C3G C4G C5G 0.0 . .
C11G C3G C4G C5G 171(3) . .
C3G C4G C5G N1G 0.0 . .
C1G N1G C5G C4G 0.0 . .
Pd1 N1G C5G C4G -178.5(16) . .
C2G C3G C11G C12G -33(17) . .
C4G C3G C11G C12G 156(15) . .
C3G C11G C12G C15G -168(14) . .
C15G N3G C15G C16G 4.0(16) 6 .
C15G N3G C15G C12G -176(3) 6 .
C11G C12G C15G N3G 11(25) . .
C11G C12G C15G C16G -169(23) . .
N3G C15G C16G C17G -1(3) . .
C12G C15G C16G C17G 179(4) . .
C15G C16G C17G C16G -3(6) . 6
C1G N1G Pd1 N1E 92.1(16) . .
C5G N1G Pd1 N1E -89.3(15) . .
C1G N1G Pd1 N2B -88.6(16) . .
C5G N1G Pd1 N2B 90.0(15) . .
C1G N1G Pd1 N1C 157(32) . .
C5G N1G Pd1 N1C -24(33) . .
C1E N1E Pd1 N1G -92.3(19) . .
C5E N1E Pd1 N1G 95.5(19) . .
C1E N1E Pd1 N2B -176(100) . .
C5E N1E Pd1 N2B 11(100) . .
C1E N1E Pd1 N1C 89.7(17) . .
C5E N1E Pd1 N1C -82.5(17) . .
C6B N2B Pd1 N1G -80.1(19) . .
C10B N2B Pd1 N1G 99(2) . .
C6B N2B Pd1 N1E 4(100) . .
C10B N2B Pd1 N1E -177(100) . .
C6B N2B Pd1 N1C 97.9(17) . .
C10B N2B Pd1 N1C -82.6(17) . .
C1C N1C Pd1 N1G 17(33) . .
C5C N1C Pd1 N1G -163(32) . .
C1C N1C Pd1 N1E 82.3(15) . .
C5C N1C Pd1 N1E -98.0(15) . .
C1C N1C Pd1 N2B -97.0(14) . .
C5C N1C Pd1 N2B 82.7(14) . .
C5B N1B Pd2 N1B -105.1(14) . 6
C1B N1B Pd2 N1B 77.5(14) . 6
C5B N1B Pd2 N1A 166(12) . 6
C1B N1B Pd2 N1A -12(13) . 6
C5B N1B Pd2 N1A 79.0(16) . .
C1B N1B Pd2 N1A -98.4(15) . .
C1A N1A Pd2 N1B 76.2(16) . .
C5A N1A Pd2 N1B -94.6(15) . .
C1A N1A Pd2 N1B -13(13) . 6
C5A N1A Pd2 N1B 176(100) . 6
C1A N1A Pd2 N1A -99.7(15) . 6
C5A N1A Pd2 N1A 89.5(14) . 6
C1F N1F Pd3 N1D 86(34) . .
C5F N1F Pd3 N1D -89(34) . .
C1F N1F Pd3 N2A -76.2(19) . 2_756
C5F N1F Pd3 N2A 109(2) . 2_756
C1F N1F Pd3 N2E 102.3(18) . .
C5F N1F Pd3 N2E -72.6(19) . .
C1D N1D Pd3 N1F -83(34) . .
C5D N1D Pd3 N1F 98(34) . .
C1D N1D Pd3 N2A 79.3(16) . 2_756
C5D N1D Pd3 N2A -99.6(15) . 2_756
C1D N1D Pd3 N2E -99.2(15) . .
C5D N1D Pd3 N2E 81.9(15) . .
C6E N2E Pd3 N1F -95.3(17) . .
C10E N2E Pd3 N1F 91.4(18) . .
C6E N2E Pd3 N1D 83.8(15) . .
C10E N2E Pd3 N1D -89.4(16) . .
C6E N2E Pd3 N2A -44(39) . 2_756
C10E N2E Pd3 N2A 143(38) . 2_756
C6C N2C Pd4 N2C 11.3(12) . 2_756
C10C N2C Pd4 N2C -163.6(12) . 2_756
C6C N2C Pd4 N2D -69.9(18) . .
C10C N2C Pd4 N2D 115.2(17) . .
C6C N2C Pd4 N2D 92.7(17) . 2_756
C10C N2C Pd4 N2D -82.2(16) . 2_756
C6D N2D Pd4 N2C 101.0(19) . .
C10D N2D Pd4 N2C -77.2(16) . .
C6D N2D Pd4 N2C -75(2) . 2_756
C10D N2D Pd4 N2C 106.9(16) . 2_756
C6D N2D Pd4 N2D 13.5(15) . 2_756
C10D N2D Pd4 N2D -164.8(11) . 2_756
