#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:24:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124757.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_7124757
loop_
_publ_author_name
'Li, Yu-Hao'
'Jiang, Ji-Jun'
'Fan, Yan-Zhong'
'Wei, Zhang-Wen'
'Chen, Cheng-Xia'
'Yu, Hui-Juan'
'Zheng, Shao-Ping'
'Fenske, Dieter'
'Su, Cheng-Yong'
'Barboiu, Mihail'
_publ_section_title
;
 Solvent- and anion-induced interconversions of metal-organic cages.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8745
_journal_page_last               8748
_journal_paper_doi               10.1039/c6cc04420d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C98 H75 B4 F16 N17 O4 Pd2'
_chemical_formula_weight         2114.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-12 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.766(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.0462(13)
_cell_length_b                   20.7440(4)
_cell_length_c                   28.9748(7)
_cell_measurement_reflns_used    10892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.7550
_cell_measurement_theta_min      3.5190
_cell_volume                     20993.7(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             8560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.421
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         17774
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+361.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10740
_reflns_number_total             17774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc04420d2.cif
_cod_data_source_block           cage-BF4-
_cod_original_cell_volume        20993.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7124757
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.623
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd -0.11412(2) 0.45128(3) 0.20551(3) 0.0557(2) Uani 1 1 d . . .
Pd2 Pd 0.32364(2) 0.45958(4) 0.36533(3) 0.0709(3) Uani 1 1 d . . .
O1 O 0.1551(2) 0.7643(4) 0.4479(4) 0.098(3) Uani 1 1 d . . .
O2 O 0.0395(2) 0.6342(4) 0.0508(3) 0.083(2) Uani 1 1 d . . .
O3 O 0.0642(2) 0.1298(4) 0.1591(4) 0.096(3) Uani 1 1 d . . .
O4 O 0.1675(2) 0.2758(4) 0.5472(3) 0.097(3) Uani 1 1 d . . .
N1 N -0.1017(2) 0.5455(3) 0.2287(3) 0.0550(18) Uani 1 1 d . . .
N2 N -0.1373(2) 0.4763(3) 0.1238(3) 0.0500(17) Uani 1 1 d . . .
N3 N -0.1230(2) 0.3560(4) 0.1834(3) 0.0554(19) Uani 1 1 d . . .
N4 N -0.0939(2) 0.4253(3) 0.2861(3) 0.0497(17) Uani 1 1 d . . .
N5 N 0.0005(3) 0.6974(4) 0.3233(4) 0.068(2) Uani 1 1 d . . .
N6 N -0.0710(2) 0.5341(4) 0.0727(3) 0.061(2) Uani 1 1 d . . .
N7 N -0.0483(3) 0.2542(4) 0.1676(4) 0.072(2) Uani 1 1 d . . .
N8 N 0.0154(3) 0.3562(4) 0.4017(3) 0.066(2) Uani 1 1 d . . .
N9 N 0.2621(3) 0.6452(5) 0.4259(5) 0.096(3) Uani 1 1 d . . .
N10 N 0.1909(2) 0.5524(4) 0.1796(3) 0.067(2) Uani 1 1 d . . .
N11 N 0.2138(3) 0.2083(4) 0.2555(4) 0.073(2) Uani 1 1 d . . .
N12 N 0.2882(3) 0.3608(4) 0.5436(4) 0.077(3) Uani 1 1 d . . .
N13 N 0.3333(3) 0.5543(4) 0.3919(3) 0.070(2) Uani 1 1 d . . .
N14 N 0.3025(2) 0.4839(4) 0.2842(3) 0.062(2) Uani 1 1 d . . .
N15 N 0.3119(3) 0.3671(4) 0.3384(3) 0.071(2) Uani 1 1 d . . .
N16 N 0.3403(3) 0.4335(4) 0.4441(4) 0.072(2) Uani 1 1 d . . .
C1 C -0.1284(3) 0.5910(5) 0.2100(4) 0.062(2) Uani 1 1 d . . .
H1 H -0.1546 0.5790 0.1876 0.074 Uiso 1 1 calc R U .
C2 C -0.1188(3) 0.6550(5) 0.2222(4) 0.070(3) Uani 1 1 d . . .
H2 H -0.1384 0.6867 0.2080 0.084 Uiso 1 1 calc R U .
C3 C -0.0811(3) 0.6733(4) 0.2549(4) 0.068(3) Uani 1 1 d . . .
H3 H -0.0743 0.7174 0.2637 0.082 Uiso 1 1 calc R U .
C4 C -0.0532(3) 0.6263(5) 0.2749(4) 0.061(2) Uani 1 1 d . . .
C5 C -0.0643(3) 0.5621(4) 0.2616(4) 0.057(2) Uani 1 1 d . . .
H5 H -0.0454 0.5295 0.2759 0.069 Uiso 1 1 calc R U .
C6 C -0.0119(3) 0.6403(4) 0.3092(4) 0.062(3) Uani 1 1 d . . .
H6 H 0.0058 0.6059 0.3209 0.074 Uiso 1 1 calc R U .
C7 C 0.0405(3) 0.7095(4) 0.3550(4) 0.063(3) Uani 1 1 d . . .
C8 C 0.0541(3) 0.7658(5) 0.3870(5) 0.077(3) Uani 1 1 d . . .
H8 H 0.0367 0.7934 0.3875 0.092 Uiso 1 1 calc R U .
C9 C 0.0923(3) 0.7825(5) 0.4181(5) 0.079(3) Uani 1 1 d . . .
H9 H 0.1010 0.8206 0.4404 0.095 Uiso 1 1 calc R U .
C10 C 0.1177(3) 0.7439(5) 0.4168(5) 0.074(3) Uani 1 1 d . . .
C11 C 0.1052(3) 0.6874(5) 0.3859(4) 0.069(3) Uani 1 1 d . . .
H11A H 0.1229 0.6599 0.3859 0.083 Uiso 1 1 calc R U .
C12 C 0.0669(3) 0.6709(4) 0.3549(4) 0.069(3) Uani 1 1 d . . .
H12 H 0.0584 0.6323 0.3331 0.083 Uiso 1 1 calc R U .
C13 C 0.1808(3) 0.7337(6) 0.4398(6) 0.082(4) Uani 1 1 d . . .
C14 C 0.1855(4) 0.7572(6) 0.4004(6) 0.095(4) Uani 1 1 d . . .
H14 H 0.1702 0.7922 0.3766 0.114 Uiso 1 1 calc R U .
C15 C 0.2126(4) 0.7298(7) 0.3952(6) 0.105(5) Uani 1 1 d . . .
H15 H 0.2164 0.7467 0.3683 0.126 Uiso 1 1 calc R U .
C16 C 0.2344(4) 0.6780(6) 0.4290(6) 0.089(4) Uani 1 1 d . . .
C17 C 0.2288(4) 0.6551(6) 0.4680(7) 0.103(5) Uani 1 1 d . . .
H17 H 0.2436 0.6195 0.4913 0.123 Uiso 1 1 calc R U .
C18 C 0.2021(4) 0.6822(6) 0.4745(7) 0.104(5) Uani 1 1 d . . .
H18 H 0.1986 0.6660 0.5019 0.124 Uiso 1 1 calc R U .
C19 C 0.2856(4) 0.6774(6) 0.4231(5) 0.093(4) Uani 1 1 d . . .
H19 H 0.2855 0.7230 0.4259 0.111 Uiso 1 1 calc R U .
C20 C 0.3132(3) 0.6473(5) 0.4157(5) 0.074(3) Uani 1 1 d . . .
C21 C 0.3455(4) 0.6787(5) 0.4289(5) 0.085(3) Uani 1 1 d . . .
H21 H 0.3499 0.7223 0.4412 0.101 Uiso 1 1 calc R U .
C22 C 0.3710(4) 0.6467(6) 0.4241(5) 0.089(4) Uani 1 1 d . . .
H22 H 0.3936 0.6681 0.4337 0.107 Uiso 1 1 calc R U .
C23 C 0.3648(4) 0.5843(5) 0.4056(5) 0.083(3) Uani 1 1 d . . .
H23 H 0.3830 0.5626 0.4027 0.099 Uiso 1 1 calc R U .
C24 C 0.3081(3) 0.5828(5) 0.3968(4) 0.074(3) Uani 1 1 d . . .
H24 H 0.2861 0.5597 0.3875 0.089 Uiso 1 1 calc R U .
C25 C -0.1752(3) 0.4724(5) 0.0847(4) 0.068(3) Uani 1 1 d . . .
H25 H -0.1905 0.4538 0.0951 0.082 Uiso 1 1 calc R U .
C26 C -0.1928(3) 0.4946(5) 0.0296(4) 0.068(3) Uani 1 1 d . . .
H26 H -0.2199 0.4926 0.0029 0.081 Uiso 1 1 calc R U .
C27 C -0.1706(3) 0.5193(5) 0.0143(4) 0.063(3) Uani 1 1 d . . .
H27 H -0.1822 0.5345 -0.0234 0.075 Uiso 1 1 calc R U .
C28 C -0.1312(3) 0.5223(4) 0.0538(4) 0.058(2) Uani 1 1 d . . .
C29 C -0.1160(3) 0.4992(4) 0.1086(4) 0.054(2) Uani 1 1 d . . .
H29 H -0.0890 0.5003 0.1361 0.065 Uiso 1 1 calc R U .
C30 C -0.1057(3) 0.5474(5) 0.0404(4) 0.063(2) Uani 1 1 d . . .
H30 H -0.1154 0.5735 0.0077 0.075 Uiso 1 1 calc R U .
C31 C -0.0443(3) 0.5600(5) 0.0644(4) 0.060(2) Uani 1 1 d . . .
C32 C -0.0109(3) 0.5249(5) 0.0851(4) 0.065(3) Uani 1 1 d . . .
H32 H -0.0078 0.4842 0.1024 0.078 Uiso 1 1 calc R U .
C33 C 0.0174(3) 0.5474(5) 0.0812(4) 0.066(3) Uani 1 1 d . . .
H33 H 0.0396 0.5223 0.0947 0.079 Uiso 1 1 calc R U .
C34 C 0.0130(3) 0.6080(5) 0.0573(4) 0.062(2) Uani 1 1 d . . .
C35 C -0.0192(3) 0.6443(5) 0.0381(4) 0.065(3) Uani 1 1 d . . .
H35 H -0.0215 0.6861 0.0229 0.078 Uiso 1 1 calc R U .
C36 C -0.0482(3) 0.6207(5) 0.0407(4) 0.062(3) Uani 1 1 d . . .
H36 H -0.0706 0.6456 0.0265 0.074 Uiso 1 1 calc R U .
C37 C 0.0769(3) 0.6100(5) 0.0837(4) 0.068(3) Uani 1 1 d . . .
C38 C 0.1015(3) 0.6246(6) 0.1399(5) 0.079(3) Uani 1 1 d . . .
H38 H 0.0927 0.6492 0.1580 0.094 Uiso 1 1 calc R U .
C39 C 0.1386(3) 0.6043(6) 0.1706(4) 0.075(3) Uani 1 1 d . . .
H39 H 0.1552 0.6136 0.2101 0.090 Uiso 1 1 calc R U .
C40 C 0.1526(3) 0.5707(5) 0.1454(4) 0.065(3) Uani 1 1 d . . .
C41 C 0.1269(3) 0.5532(5) 0.0883(4) 0.079(3) Uani 1 1 d . . .
H41 H 0.1352 0.5276 0.0703 0.095 Uiso 1 1 calc R U .
C42 C 0.0891(3) 0.5737(6) 0.0582(4) 0.080(3) Uani 1 1 d . . .
H42 H 0.0716 0.5623 0.0193 0.096 Uiso 1 1 calc R U .
C43 C 0.2084(3) 0.5390(5) 0.1583(4) 0.070(3) Uani 1 1 d . . .
H43 H 0.1958 0.5445 0.1185 0.084 Uiso 1 1 calc R U .
C44 C 0.2482(3) 0.5151(5) 0.1932(4) 0.069(3) Uani 1 1 d . . .
C45 C 0.2676(3) 0.5082(5) 0.2514(4) 0.065(3) Uani 1 1 d . . .
H45 H 0.2553 0.5214 0.2685 0.078 Uiso 1 1 calc R U .
C46 C 0.3204(3) 0.4655(5) 0.2616(5) 0.076(3) Uani 1 1 d . . .
H46 H 0.3456 0.4486 0.2855 0.092 Uiso 1 1 calc R U .
C47 C 0.3028(4) 0.4704(6) 0.2036(5) 0.087(3) Uani 1 1 d . . .
H47 H 0.3156 0.4563 0.1876 0.104 Uiso 1 1 calc R U .
C48 C 0.2667(3) 0.4961(5) 0.1696(5) 0.077(3) Uani 1 1 d . . .
H48 H 0.2545 0.5006 0.1299 0.093 Uiso 1 1 calc R U .
C49 C -0.1510(3) 0.3239(5) 0.1800(4) 0.071(3) Uani 1 1 d . . .
H49 H -0.1671 0.3464 0.1870 0.085 Uiso 1 1 calc R U .
C50 C -0.1577(4) 0.2595(5) 0.1668(5) 0.080(3) Uani 1 1 d . . .
H50 H -0.1781 0.2380 0.1641 0.096 Uiso 1 1 calc R U .
C51 C -0.1342(4) 0.2275(5) 0.1576(4) 0.082(3) Uani 1 1 d . . .
H51 H -0.1381 0.1829 0.1484 0.098 Uiso 1 1 calc R U .
C52 C -0.1047(3) 0.2597(5) 0.1618(4) 0.070(3) Uani 1 1 d . . .
C53 C -0.0999(3) 0.3260(5) 0.1742(4) 0.059(2) Uani 1 1 d . . .
H53 H -0.0802 0.3492 0.1759 0.071 Uiso 1 1 calc R U .
C54 C -0.0770(4) 0.2259(5) 0.1557(5) 0.085(4) Uani 1 1 d . . .
H54 H -0.0816 0.1826 0.1426 0.102 Uiso 1 1 calc R U .
C55 C -0.0198(4) 0.2202(5) 0.1649(5) 0.079(3) Uani 1 1 d . . .
C56 C -0.0271(4) 0.1678(6) 0.1314(6) 0.098(4) Uani 1 1 d . . .
H56 H -0.0522 0.1503 0.1092 0.117 Uiso 1 1 calc R U .
C57 C 0.0010(4) 0.1388(7) 0.1284(7) 0.108(5) Uani 1 1 d . . .
H57 H -0.0049 0.1030 0.1042 0.130 Uiso 1 1 calc R U .
C58 C 0.0375(3) 0.1636(5) 0.1617(5) 0.079(3) Uani 1 1 d . . .
C59 C 0.0450(3) 0.2166(5) 0.1951(4) 0.075(3) Uani 1 1 d . . .
H59 H 0.0703 0.2334 0.2184 0.090 Uiso 1 1 calc R U .
C60 C 0.0160(3) 0.2457(5) 0.1950(4) 0.075(3) Uani 1 1 d . . .
H60 H 0.0213 0.2840 0.2164 0.090 Uiso 1 1 calc R U .
C61 C 0.1006(3) 0.1542(5) 0.1841(5) 0.078(3) Uani 1 1 d . . .
C62 C 0.1069(4) 0.2111(5) 0.1661(5) 0.083(3) Uani 1 1 d . . .
H62 H 0.0858 0.2366 0.1381 0.100 Uiso 1 1 calc R U .
C63 C 0.1441(4) 0.2309(5) 0.1892(5) 0.079(3) Uani 1 1 d . . .
H63 H 0.1485 0.2703 0.1770 0.095 Uiso 1 1 calc R U .
C64 C 0.1751(3) 0.1931(5) 0.2303(4) 0.069(3) Uani 1 1 d . . .
C65 C 0.1680(3) 0.1353(5) 0.2459(5) 0.075(3) Uani 1 1 d . . .
H65 H 0.1887 0.1077 0.2717 0.091 Uiso 1 1 calc R U .
C66 C 0.1312(4) 0.1170(5) 0.2245(5) 0.080(3) Uani 1 1 d . . .
H66 H 0.1268 0.0785 0.2377 0.095 Uiso 1 1 calc R U .
C67 C 0.2241(3) 0.2666(5) 0.2629(4) 0.072(3) Uani 1 1 d . . .
H67 H 0.2054 0.2995 0.2506 0.086 Uiso 1 1 calc R U .
C68 C 0.2757(4) 0.3471(5) 0.3089(4) 0.076(3) Uani 1 1 d . . .
H68 H 0.2566 0.3778 0.3000 0.091 Uiso 1 1 calc R U .
C69 C 0.2641(3) 0.2843(5) 0.2902(4) 0.069(3) Uani 1 1 d . . .
C70 C 0.2924(4) 0.2416(6) 0.3025(6) 0.096(4) Uani 1 1 d . . .
H70 H 0.2864 0.1978 0.2912 0.115 Uiso 1 1 calc R U .
C71 C 0.3295(4) 0.2632(6) 0.3312(7) 0.116(5) Uani 1 1 d . . .
H71 H 0.3491 0.2343 0.3387 0.139 Uiso 1 1 calc R U .
C72 C 0.3385(4) 0.3258(5) 0.3492(5) 0.083(3) Uani 1 1 d . . .
H72 H 0.3644 0.3396 0.3698 0.099 Uiso 1 1 calc R U .
C73 C -0.1159(3) 0.4327(5) 0.3028(4) 0.061(2) Uani 1 1 d . . .
H73 H -0.1393 0.4556 0.2787 0.074 Uiso 1 1 calc R U .
C74 C -0.1072(3) 0.4090(5) 0.3542(5) 0.073(3) Uani 1 1 d . . .
H74 H -0.1243 0.4136 0.3647 0.088 Uiso 1 1 calc R U .
C75 C -0.0721(3) 0.3781(5) 0.3894(4) 0.073(3) Uani 1 1 d . . .
H75 H -0.0650 0.3597 0.4243 0.087 Uiso 1 1 calc R U .
C76 C -0.0472(3) 0.3739(5) 0.3735(4) 0.061(2) Uani 1 1 d . . .
C77 C -0.0597(3) 0.3974(4) 0.3205(4) 0.055(2) Uani 1 1 d . . .
H77 H -0.0435 0.3936 0.3083 0.066 Uiso 1 1 calc R U .
C78 C -0.0090(3) 0.3457(5) 0.4112(4) 0.069(3) Uani 1 1 d . . .
H78 H -0.0028 0.3197 0.4425 0.083 Uiso 1 1 calc R U .
C79 C 0.0536(3) 0.3330(5) 0.4390(4) 0.065(3) Uani 1 1 d . . .
C80 C 0.0810(3) 0.3665(5) 0.4381(4) 0.069(3) Uani 1 1 d . . .
H80 H 0.0735 0.4015 0.4124 0.082 Uiso 1 1 calc R U .
C81 C 0.1197(3) 0.3492(5) 0.4747(5) 0.075(3) Uani 1 1 d . . .
H81 H 0.1387 0.3743 0.4760 0.089 Uiso 1 1 calc R U .
C82 C 0.1301(3) 0.2956(5) 0.5089(5) 0.076(3) Uani 1 1 d . . .
C83 C 0.1026(4) 0.2605(6) 0.5075(5) 0.087(4) Uani 1 1 d . . .
H83 H 0.1098 0.2232 0.5307 0.104 Uiso 1 1 calc R U .
C84 C 0.0649(4) 0.2785(5) 0.4732(4) 0.080(3) Uani 1 1 d . . .
H84 H 0.0462 0.2536 0.4728 0.095 Uiso 1 1 calc R U .
C85 C 0.1957(4) 0.2992(6) 0.5431(5) 0.082(3) Uani 1 1 d . . .
C86 C 0.1945(3) 0.2908(6) 0.4954(5) 0.085(4) Uani 1 1 d . . .
H86 H 0.1729 0.2704 0.4630 0.102 Uiso 1 1 calc R U .
C87 C 0.2240(4) 0.3112(6) 0.4932(5) 0.082(3) Uani 1 1 d . . .
H87 H 0.2227 0.3051 0.4595 0.099 Uiso 1 1 calc R U .
C88 C 0.2561(3) 0.3409(5) 0.5406(4) 0.071(3) Uani 1 1 d . . .
C89 C 0.2568(4) 0.3471(6) 0.5889(5) 0.083(3) Uani 1 1 d . . .
H89 H 0.2787 0.3658 0.6220 0.100 Uiso 1 1 calc R U .
C90 C 0.2272(4) 0.3275(6) 0.5907(5) 0.087(4) Uani 1 1 d . . .
H90 H 0.2284 0.3333 0.6242 0.105 Uiso 1 1 calc R U .
C91 C 0.2848(4) 0.3743(6) 0.4990(5) 0.086(4) Uani 1 1 d . . .
H91 H 0.2605 0.3697 0.4635 0.103 Uiso 1 1 calc R U .
C92 C 0.3175(4) 0.3973(5) 0.4995(4) 0.081(3) Uani 1 1 d . . .
C93 C 0.3131(4) 0.4096(5) 0.4485(5) 0.084(4) Uani 1 1 d . . .
H93 H 0.2889 0.4002 0.4141 0.101 Uiso 1 1 calc R U .
C94 C 0.3740(3) 0.4447(5) 0.4922(4) 0.078(3) Uani 1 1 d . . .
H94 H 0.3941 0.4604 0.4908 0.093 Uiso 1 1 calc R U .
C95 C 0.3810(4) 0.4345(6) 0.5441(5) 0.087(4) Uani 1 1 d . . .
H95 H 0.4056 0.4441 0.5776 0.104 Uiso 1 1 calc R U .
C96 C 0.3533(4) 0.4107(5) 0.5485(5) 0.085(4) Uani 1 1 d . . .
H96 H 0.3585 0.4035 0.5848 0.102 Uiso 1 1 calc R U .
B1 B 0.2157(2) 0.4579(4) 0.3308(4) 0.042(2) Uani 1 1 d D U .
F1 F 0.1882(2) 0.4928(4) 0.3148(4) 0.130(3) Uani 1 1 d D U .
F2 F 0.2017(4) 0.4177(8) 0.2856(7) 0.300(9) Uani 1 1 d D U .
F3 F 0.2234(3) 0.4125(7) 0.3660(6) 0.232(7) Uani 1 1 d D U .
F4 F 0.2450(2) 0.4788(4) 0.3330(3) 0.113(2) Uani 1 1 d D U .
B2 B -0.0439(4) 0.9512(6) 0.0861(7) 0.198(14) Uani 1 1 d D U .
F5 F -0.0369(7) 0.9681(12) 0.1352(8) 0.379(14) Uani 1 1 d D U .
F6 F -0.0200(4) 0.9054(6) 0.0986(9) 0.280(9) Uani 1 1 d D U .
F7 F -0.0401(4) 1.0004(6) 0.0623(6) 0.204(6) Uani 1 1 d D U .
F8 F -0.0786(3) 0.9292(6) 0.0554(6) 0.228(7) Uani 1 1 d D U .
B3 B 0.1767(4) 0.6396(6) 0.6071(6) 0.113(6) Uani 1 1 d D U .
F9 F 0.1973(4) 0.6514(10) 0.6591(5) 0.349(13) Uani 1 1 d D U .
F10 F 0.1906(6) 0.6656(8) 0.5832(9) 0.313(10) Uani 1 1 d D U .
F11 F 0.1432(3) 0.6643(5) 0.5837(6) 0.189(5) Uani 1 1 d D U .
F12 F 0.1770(4) 0.5803(4) 0.5972(4) 0.202(6) Uani 1 1 d D U .
B5 B -0.3856(7) 0.3399(9) 0.2388(10) 0.146(17) Uani 0.5 1 d D U P
F15 F -0.3822(8) 0.2923(9) 0.2145(12) 0.194(10) Uani 0.5 1 d D U P
F16 F -0.3531(8) 0.3486(16) 0.2856(10) 0.31(2) Uani 0.5 1 d D U P
F17 F -0.4088(7) 0.3303(9) 0.2518(11) 0.196(10) Uani 0.5 1 d D U P
F18 F -0.3904(6) 0.3896(10) 0.2096(10) 0.195(10) Uani 0.5 1 d D U P
B4 B 0.0000 0.4531(7) 0.2500 0.052(3) Uani 1 2 d S TU P
F13 F 0.0143(3) 0.4935(8) 0.2912(5) 0.253(8) Uani 1 1 d . U .
F14 F -0.0283(2) 0.4225(4) 0.2440(4) 0.132(3) Uani 1 1 d . U .
N1W N 0.2920(4) 0.5225(7) 0.5760(6) 0.125(5) Uani 1 1 d . . .
C1W C 0.3157(5) 0.5449(7) 0.5767(8) 0.115(5) Uani 1 1 d . . .
C2W C 0.3475(7) 0.5745(9) 0.5812(12) 0.220(13) Uani 1 1 d . . .
H2W1 H 0.3494 0.6197 0.5925 0.330 Uiso 1 1 calc R U .
H2W2 H 0.3436 0.5723 0.5444 0.330 Uiso 1 1 calc R U .
H2W3 H 0.3711 0.5518 0.6099 0.330 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
N2 Pd1 N1 89.8(3) . .
N2 Pd1 N4 176.7(3) . .
N1 Pd1 N4 91.2(3) . .
N2 Pd1 N3 90.4(3) . .
N1 Pd1 N3 176.2(3) . .
N4 Pd1 N3 88.9(3) . .
N15 Pd2 N16 91.5(3) . .
N15 Pd2 N14 87.0(3) . .
N16 Pd2 N14 175.4(4) . .
N15 Pd2 N13 177.6(4) . .
N16 Pd2 N13 88.4(3) . .
N14 Pd2 N13 92.9(3) . .
C10 O1 C13 119.1(8) . .
C34 O2 C37 118.7(8) . .
C61 O3 C58 120.6(9) . .
C85 O4 C82 119.9(9) . .
C1 N1 C5 119.6(8) . .
C1 N1 Pd1 123.4(6) . .
C5 N1 Pd1 116.9(6) . .
C29 N2 C25 118.8(8) . .
C29 N2 Pd1 121.3(6) . .
C25 N2 Pd1 119.9(7) . .
C53 N3 C49 120.2(9) . .
C53 N3 Pd1 119.5(7) . .
C49 N3 Pd1 120.3(7) . .
C73 N4 C77 120.1(8) . .
C73 N4 Pd1 118.8(6) . .
C77 N4 Pd1 121.0(6) . .
C6 N5 C7 119.7(9) . .
C30 N6 C31 121.8(8) . .
C54 N7 C55 119.9(10) . .
C78 N8 C79 121.5(9) . .
C19 N9 C16 119.2(11) . .
C43 N10 C40 120.9(9) . .
C67 N11 C64 119.5(10) . .
C91 N12 C88 119.5(10) . .
C24 N13 C23 121.2(10) . .
C24 N13 Pd2 118.1(8) . .
C23 N13 Pd2 120.6(8) . .
C46 N14 C45 120.0(9) . .
C46 N14 Pd2 120.4(7) . .
C45 N14 Pd2 118.6(7) . .
C72 N15 C68 118.6(10) . .
C72 N15 Pd2 122.8(8) . .
C68 N15 Pd2 118.6(7) . .
C94 N16 C93 116.4(10) . .
C94 N16 Pd2 126.4(9) . .
C93 N16 Pd2 116.7(7) . .
N1 C1 C2 121.5(10) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 120.1(9) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 118.9(9) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 118.9(9) . .
C3 C4 C6 123.7(9) . .
C5 C4 C6 117.4(9) . .
N1 C5 C4 121.0(9) . .
N1 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
N5 C6 C4 121.0(10) . .
N5 C6 H6 119.5 . .
C4 C6 H6 119.5 . .
C8 C7 C12 117.4(10) . .
C8 C7 N5 117.2(10) . .
C12 C7 N5 125.4(9) . .
C9 C8 C7 121.5(11) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C10 C9 C8 120.0(10) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
O1 C10 C9 116.8(9) . .
O1 C10 C11 123.3(10) . .
C9 C10 C11 119.9(10) . .
C10 C11 C12 119.7(10) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C11 C12 C7 121.4(9) . .
C11 C12 H12 119.3 . .
C7 C12 H12 119.3 . .
C14 C13 C18 121.7(13) . .
C14 C13 O1 119.6(12) . .
C18 C13 O1 118.6(14) . .
C13 C14 C15 119.4(13) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C14 C15 C16 120.6(16) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 118.5(14) . .
C17 C16 N9 116.5(13) . .
C15 C16 N9 124.9(15) . .
C16 C17 C18 122.0(14) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C17 C18 C13 117.7(15) . .
C17 C18 H18 121.2 . .
C13 C18 H18 121.2 . .
N9 C19 C20 122.3(11) . .
N9 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C21 C20 C24 117.2(11) . .
C21 C20 C19 122.2(11) . .
C24 C20 C19 120.5(11) . .
C22 C21 C20 119.3(11) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C23 121.1(13) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N13 C23 C22 119.8(13) . .
N13 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
N13 C24 C20 121.4(11) . .
N13 C24 H24 119.3 . .
C20 C24 H24 119.3 . .
N2 C25 C26 122.1(10) . .
N2 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C27 C26 C25 118.8(10) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 120.0(9) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 117.1(9) . .
C27 C28 C30 123.0(9) . .
C29 C28 C30 119.8(9) . .
N2 C29 C28 123.2(9) . .
N2 C29 H29 118.4 . .
C28 C29 H29 118.4 . .
N6 C30 C28 118.7(9) . .
N6 C30 H30 120.6 . .
C28 C30 H30 120.6 . .
C32 C31 C36 118.7(10) . .
C32 C31 N6 117.7(9) . .
C36 C31 N6 123.4(9) . .
C33 C32 C31 121.9(9) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
C32 C33 C34 118.8(10) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
O2 C34 C35 116.6(9) . .
O2 C34 C33 123.1(10) . .
C35 C34 C33 120.3(10) . .
C34 C35 C36 120.7(9) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C31 119.5(10) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C42 C37 C38 119.8(11) . .
C42 C37 O2 119.0(10) . .
C38 C37 O2 121.1(11) . .
C37 C38 C39 120.4(12) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C38 C39 C40 121.3(10) . .
C38 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
C39 C40 N10 117.6(9) . .
C39 C40 C41 118.2(11) . .
N10 C40 C41 124.1(10) . .
C42 C41 C40 119.3(11) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C37 C42 C41 120.8(10) . .
C37 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
N10 C43 C44 121.8(10) . .
N10 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C48 C44 C45 117.6(11) . .
C48 C44 C43 122.2(10) . .
C45 C44 C43 120.1(11) . .
N14 C45 C44 122.4(11) . .
N14 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
N14 C46 C47 121.0(11) . .
N14 C46 H46 119.5 . .
C47 C46 H46 119.5 . .
C48 C47 C46 119.0(12) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C47 C48 C44 119.9(11) . .
C47 C48 H48 120.1 . .
C44 C48 H48 120.1 . .
N3 C49 C50 122.8(11) . .
N3 C49 H49 118.6 . .
C50 C49 H49 118.6 . .
C51 C50 C49 118.1(11) . .
C51 C50 H50 120.9 . .
C49 C50 H50 120.9 . .
C50 C51 C52 120.0(10) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C53 119.1(11) . .
C51 C52 C54 121.7(10) . .
C53 C52 C54 119.1(11) . .
N3 C53 C52 119.7(10) . .
N3 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
N7 C54 C52 119.4(10) . .
N7 C54 H54 120.3 . .
C52 C54 H54 120.3 . .
C60 C55 C56 118.0(13) . .
C60 C55 N7 117.0(10) . .
C56 C55 N7 124.8(12) . .
C55 C56 C57 122.5(12) . .
C55 C56 H56 118.7 . .
C57 C56 H56 118.7 . .
C58 C57 C56 118.2(12) . .
C58 C57 H57 120.9 . .
C56 C57 H57 120.9 . .
C59 C58 C57 119.6(12) . .
C59 C58 O3 125.7(11) . .
C57 C58 O3 114.7(11) . .
C58 C59 C60 120.6(11) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C55 C60 C59 121.0(11) . .
C55 C60 H60 119.5 . .
C59 C60 H60 119.5 . .
C66 C61 C62 120.1(12) . .
C66 C61 O3 117.9(11) . .
C62 C61 O3 121.8(11) . .
C61 C62 C63 119.8(11) . .
C61 C62 H62 120.1 . .
C63 C62 H62 120.1 . .
C62 C63 C64 120.1(11) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 118.9(11) . .
C65 C64 N11 116.6(10) . .
C63 C64 N11 124.5(10) . .
C66 C65 C64 120.7(11) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C65 C66 C61 120.3(11) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
N11 C67 C69 121.1(10) . .
N11 C67 H67 119.5 . .
C69 C67 H67 119.5 . .
N15 C68 C69 124.2(11) . .
N15 C68 H68 117.9 . .
C69 C68 H68 117.9 . .
C70 C69 C68 116.2(11) . .
C70 C69 C67 124.5(10) . .
C68 C69 C67 119.2(10) . .
C71 C70 C69 119.2(12) . .
C71 C70 H70 120.4 . .
C69 C70 H70 120.4 . .
C72 C71 C70 120.6(13) . .
C72 C71 H71 119.7 . .
C70 C71 H71 119.7 . .
N15 C72 C71 121.1(12) . .
N15 C72 H72 119.4 . .
C71 C72 H72 119.4 . .
N4 C73 C74 123.8(10) . .
N4 C73 H73 118.1 . .
C74 C73 H73 118.1 . .
C75 C74 C73 116.2(10) . .
C75 C74 H74 121.9 . .
C73 C74 H74 121.9 . .
C74 C75 C76 120.3(10) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C77 C76 C75 118.0(10) . .
C77 C76 C78 120.5(10) . .
C75 C76 C78 121.5(9) . .
N4 C77 C76 121.4(9) . .
N4 C77 H77 119.3 . .
C76 C77 H77 119.3 . .
N8 C78 C76 119.2(10) . .
N8 C78 H78 120.4 . .
C76 C78 H78 120.4 . .
C80 C79 C84 118.5(10) . .
C80 C79 N8 115.9(9) . .
C84 C79 N8 125.5(11) . .
C79 C80 C81 120.5(10) . .
C79 C80 H80 119.8 . .
C81 C80 H80 119.8 . .
C82 C81 C80 119.5(11) . .
C82 C81 H81 120.2 . .
C80 C81 H81 120.2 . .
C83 C82 C81 119.7(11) . .
C83 C82 O4 116.5(10) . .
C81 C82 O4 123.7(11) . .
C82 C83 C84 121.0(11) . .
C82 C83 H83 119.5 . .
C84 C83 H83 119.5 . .
C83 C84 C79 120.6(12) . .
C83 C84 H84 119.7 . .
C79 C84 H84 119.7 . .
C86 C85 O4 122.0(12) . .
C86 C85 C90 119.9(14) . .
O4 C85 C90 117.9(12) . .
C85 C86 C87 121.2(12) . .
C85 C86 H86 119.4 . .
C87 C86 H86 119.4 . .
C86 C87 C88 119.9(12) . .
C86 C87 H87 120.1 . .
C88 C87 H87 120.1 . .
C89 C88 N12 118.3(11) . .
C89 C88 C87 117.3(12) . .
N12 C88 C87 124.3(11) . .
C90 C89 C88 122.7(12) . .
C90 C89 H89 118.7 . .
C88 C89 H89 118.7 . .
C89 C90 C85 118.9(13) . .
C89 C90 H90 120.5 . .
C85 C90 H90 120.5 . .
N12 C91 C92 122.0(12) . .
N12 C91 H91 119.0 . .
C92 C91 H91 119.0 . .
C96 C92 C93 115.3(13) . .
C96 C92 C91 124.0(11) . .
C93 C92 C91 120.6(11) . .
N16 C93 C92 125.5(11) . .
N16 C93 H93 117.3 . .
C92 C93 H93 117.3 . .
N16 C94 C95 122.5(12) . .
N16 C94 H94 118.7 . .
C95 C94 H94 118.7 . .
C94 C95 C96 121.0(12) . .
C94 C95 H95 119.5 . .
C96 C95 H95 119.5 . .
C95 C96 C92 119.2(11) . .
C95 C96 H96 120.4 . .
C92 C96 H96 120.4 . .
F1 B1 F3 118.6(10) . .
F1 B1 F4 121.1(9) . .
F3 B1 F4 114.6(9) . .
F1 B1 F2 102.1(10) . .
F3 B1 F2 94.6(11) . .
F4 B1 F2 97.1(10) . .
F6 B2 F8 110.1(13) . .
F6 B2 F7 113.5(14) . .
F8 B2 F7 111.5(13) . .
F6 B2 F5 104.7(16) . .
F8 B2 F5 106.3(16) . .
F7 B2 F5 110.2(16) . .
F9 B3 F12 111.9(14) . .
F9 B3 F10 110.3(17) . .
F12 B3 F10 102.8(13) . .
F9 B3 F11 110.2(13) . .
F12 B3 F11 115.0(13) . .
F10 B3 F11 106.3(14) . .
F16 B5 F18 104.4(18) . .
F16 B5 F15 107(2) . .
F18 B5 F15 106.7(19) . .
F16 B5 F17 106(2) . .
F18 B5 F17 118.2(19) . .
F15 B5 F17 113.9(17) . .
F13 B4 F13 98.4(19) . 2
F13 B4 F14 107.1(7) . 2
F13 B4 F14 110.4(8) 2 2
F13 B4 F14 110.4(8) . .
F13 B4 F14 107.1(7) 2 .
F14 B4 F14 121.2(14) 2 .
N1W C1W C2W 176(2) . .
C1W C2W H2W1 109.5 . .
C1W C2W H2W2 109.5 . .
H2W1 C2W H2W2 109.5 . .
C1W C2W H2W3 109.5 . .
H2W1 C2W H2W3 109.5 . .
H2W2 C2W H2W3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 2.027(7) .
Pd1 N1 2.034(7) .
Pd1 N4 2.032(7) .
Pd1 N3 2.044(8) .
Pd2 N15 2.021(8) .
Pd2 N16 2.025(9) .
Pd2 N14 2.027(8) .
Pd2 N13 2.061(8) .
O1 C10 1.374(13) .
O1 C13 1.407(14) .
O2 C34 1.372(12) .
O2 C37 1.397(13) .
O3 C61 1.382(13) .
O3 C58 1.386(14) .
O4 C85 1.374(15) .
O4 C82 1.380(13) .
N1 C1 1.332(11) .
N1 C5 1.351(11) .
N2 C29 1.316(11) .
N2 C25 1.337(12) .
N3 C53 1.327(12) .
N3 C49 1.329(12) .
N4 C73 1.300(11) .
N4 C77 1.337(11) .
N5 C6 1.263(11) .
N5 C7 1.426(13) .
N6 C30 1.244(12) .
N6 C31 1.414(12) .
N7 C54 1.221(14) .
N7 C55 1.458(15) .
N8 C78 1.248(13) .
N8 C79 1.425(12) .
N9 C19 1.251(15) .
N9 C16 1.420(16) .
N10 C43 1.252(13) .
N10 C40 1.393(13) .
N11 C67 1.261(13) .
N11 C64 1.410(14) .
N12 C91 1.247(14) .
N12 C88 1.395(14) .
N13 C24 1.315(13) .
N13 C23 1.323(14) .
N14 C46 1.324(13) .
N14 C45 1.323(12) .
N15 C72 1.312(13) .
N15 C68 1.332(13) .
N16 C94 1.317(13) .
N16 C93 1.346(15) .
C1 C2 1.374(13) .
C1 H1 0.9500 .
C2 C3 1.370(14) .
C2 H2 0.9500 .
C3 C4 1.384(14) .
C3 H3 0.9500 .
C4 C5 1.392(12) .
C4 C6 1.474(13) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.390(13) .
C7 C12 1.391(14) .
C8 C9 1.378(15) .
C8 H8 0.9500 .
C9 C10 1.373(15) .
C9 H9 0.9500 .
C10 C11 1.379(13) .
C11 C12 1.383(14) .
C11 H11A 0.9500 .
C12 H12 0.9500 .
C13 C14 1.361(18) .
C13 C18 1.386(17) .
C14 C15 1.384(18) .
C14 H14 0.9500 .
C15 C16 1.386(18) .
C15 H15 0.9500 .
C16 C17 1.372(19) .
C17 C18 1.386(18) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.464(16) .
C19 H19 0.9500 .
C20 C21 1.373(15) .
C20 C24 1.413(14) .
C21 C22 1.360(16) .
C21 H21 0.9500 .
C22 C23 1.365(15) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.387(13) .
C25 H25 0.9500 .
C26 C27 1.366(14) .
C26 H26 0.9500 .
C27 C28 1.386(13) .
C27 H27 0.9500 .
C28 C29 1.401(12) .
C28 C30 1.457(14) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.394(13) .
C31 C36 1.397(13) .
C32 C33 1.368(14) .
C32 H32 0.9500 .
C33 C34 1.394(13) .
C33 H33 0.9500 .
C34 C35 1.378(14) .
C35 C36 1.383(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.359(15) .
C37 C38 1.360(14) .
C38 C39 1.366(15) .
C38 H38 0.9500 .
C39 C40 1.376(15) .
C39 H39 0.9500 .
C40 C41 1.396(14) .
C41 C42 1.390(15) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.474(15) .
C43 H43 0.9500 .
C44 C48 1.375(15) .
C44 C45 1.386(13) .
C45 H45 0.9500 .
C46 C47 1.387(16) .
C46 H46 0.9500 .
C47 C48 1.371(16) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.371(14) .
C49 H49 0.9500 .
C50 C51 1.359(16) .
C50 H50 0.9500 .
C51 C52 1.375(16) .
C51 H51 0.9500 .
C52 C53 1.406(13) .
C52 C54 1.479(16) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.357(15) .
C55 C56 1.368(16) .
C56 C57 1.395(18) .
C56 H56 0.9500 .
C57 C58 1.376(16) .
C57 H57 0.9500 .
C58 C59 1.372(15) .
C59 C60 1.384(15) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.376(15) .
C61 C62 1.379(16) .
C62 C63 1.390(16) .
C62 H62 0.9500 .
C63 C64 1.400(14) .
C63 H63 0.9500 .
C64 C65 1.379(15) .
C65 C66 1.375(15) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C69 1.462(15) .
C67 H67 0.9500 .
C68 C69 1.387(14) .
C68 H68 0.9500 .
C69 C70 1.373(15) .
C70 C71 1.375(17) .
C70 H70 0.9500 .
C71 C72 1.368(16) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.396(13) .
C73 H73 0.9500 .
C74 C75 1.393(15) .
C74 H74 0.9500 .
C75 C76 1.394(14) .
C75 H75 0.9500 .
C76 C77 1.386(12) .
C76 C78 1.463(14) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C80 1.380(14) .
C79 C84 1.391(13) .
C80 C81 1.402(14) .
C80 H80 0.9500 .
C81 C82 1.378(14) .
C81 H81 0.9500 .
C82 C83 1.369(16) .
C83 C84 1.372(15) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.365(17) .
C85 C90 1.379(17) .
C86 C87 1.376(17) .
C86 H86 0.9500 .
C87 C88 1.399(15) .
C87 H87 0.9500 .
C88 C89 1.386(15) .
C89 C90 1.365(17) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.475(17) .
C91 H91 0.9500 .
C92 C96 1.382(16) .
C92 C93 1.400(15) .
C93 H93 0.9500 .
C94 C95 1.363(15) .
C94 H94 0.9500 .
C95 C96 1.367(17) .
C95 H95 0.9500 .
C96 H96 0.9500 .
B1 F1 1.226(9) .
B1 F3 1.282(10) .
B1 F4 1.299(9) .
B1 F2 1.361(12) .
B2 F6 1.288(12) .
B2 F8 1.294(12) .
B2 F7 1.296(12) .
B2 F5 1.317(13) .
B3 F9 1.247(12) .
B3 F12 1.264(11) .
B3 F10 1.270(12) .
B3 F11 1.287(12) .
B5 F16 1.267(14) .
B5 F18 1.270(13) .
B5 F15 1.271(14) .
B5 F17 1.274(13) .
B4 F13 1.284(13) .
B4 F13 1.284(13) 2
B4 F14 1.294(10) 2
B4 F14 1.294(10) .
N1W C1W 1.109(18) .
C1W C2W 1.43(2) .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
