#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:24:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124756.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_7124756
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            'C106 H74.5 B3.5 F13.88 I0.5 N21 O4 Pd2'
_chemical_formula_weight         2284.07
_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                 125.0860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.9184(7)
_cell_length_b                   20.7337(3)
_cell_length_c                   28.9827(4)
_cell_measurement_reflns_used    14160
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.9890
_cell_measurement_theta_min      3.5040
_cell_volume                     21104.1(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31255
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.507
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       bar
_exptl_crystal_F_000             9203
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         16562
_refine_ls_number_restraints     557
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+51.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12904
_reflns_number_total             16562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc04420d2.cif
_cod_data_source_block           Cage-I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C106 H74.50 B3.50 F13.88 I0.50 N21 O4 Pd2'
_cod_database_code               7124756
_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   0.390
_shelx_estimated_absorpt_t_max   0.543
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

BF4- anions in the cage cavity were partially replaced by I-
anion, and the fractional ratio between these two anions
was freely refined as a result of about 50%.

Some acetontrile and BF4- molecules are disreded and refined
with partial occupancy and restrains for idealized model.
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.11529(2) 0.45225(2) 0.20573(2) 0.03139(12) Uani 1 1 d . . . . .
Pd2 Pd 0.32245(2) 0.46831(2) 0.36100(2) 0.03970(13) Uani 1 1 d . . . . .
O1 O 0.15395(12) 0.7604(2) 0.4544(2) 0.0740(15) Uani 1 1 d . . . . .
O2 O 0.03794(11) 0.6385(2) 0.04918(17) 0.0495(9) Uani 1 1 d . . . . .
O3 O 0.06678(11) 0.13269(18) 0.16528(17) 0.0478(9) Uani 1 1 d . . . . .
O4 O 0.16783(12) 0.2798(2) 0.54345(18) 0.0589(11) Uani 1 1 d . . . . .
N1 N -0.10290(12) 0.54653(19) 0.22808(17) 0.0349(9) Uani 1 1 d . . . . .
N2 N -0.13861(12) 0.47625(19) 0.12411(17) 0.0330(9) Uani 1 1 d . . . . .
N3 N -0.12425(12) 0.35738(18) 0.18380(17) 0.0326(8) Uani 1 1 d . . . . .
N4 N -0.09374(12) 0.42685(19) 0.28659(17) 0.0340(9) Uani 1 1 d . . . . .
N5 N -0.00090(13) 0.6992(2) 0.32072(19) 0.0403(10) Uani 1 1 d . . . . .
N6 N -0.07194(12) 0.5360(2) 0.07280(18) 0.0360(9) Uani 1 1 d . . . . .
N7 N -0.04760(13) 0.2558(2) 0.16881(19) 0.0411(10) Uani 1 1 d . . . . .
N8 N 0.01682(13) 0.3600(2) 0.39920(18) 0.0398(10) Uani 1 1 d . . . . .
N9 N 0.26170(16) 0.6458(3) 0.4301(3) 0.0728(18) Uani 1 1 d . . . . .
N10 N 0.18961(13) 0.5595(2) 0.17712(19) 0.0448(10) Uani 1 1 d . . . . .
N11 N 0.21598(13) 0.2120(2) 0.2611(2) 0.0421(10) Uani 1 1 d . . . . .
N12 N 0.29074(13) 0.3615(2) 0.54089(19) 0.0439(10) Uani 1 1 d . . . . .
N13 N 0.33079(13) 0.5618(2) 0.3874(2) 0.0449(10) Uani 1 1 d . . . . .
N14 N 0.30067(13) 0.4910(2) 0.27956(19) 0.0407(10) Uani 1 1 d . . . . .
N15 N 0.31213(12) 0.3745(2) 0.33719(19) 0.0394(10) Uani 1 1 d . . . . .
N16 N 0.33991(12) 0.4406(2) 0.43965(18) 0.0418(10) Uani 1 1 d . . . . .
C1 C -0.12938(16) 0.5924(2) 0.2081(2) 0.0402(11) Uani 1 1 d . . . . .
H1 H -0.1555 0.5804 0.1851 0.048 Uiso 1 1 calc R U . . .
C2 C -0.11980(16) 0.6569(3) 0.2198(2) 0.0442(12) Uani 1 1 d . . . . .
H2 H -0.1392 0.6887 0.2057 0.053 Uiso 1 1 calc R U . . .
C3 C -0.08181(16) 0.6748(3) 0.2522(2) 0.0423(12) Uani 1 1 d . . . . .
H3 H -0.0749 0.7190 0.2597 0.051 Uiso 1 1 calc R U . . .
C4 C -0.05390(15) 0.6277(2) 0.2736(2) 0.0363(11) Uani 1 1 d . . . . .
C5 C -0.06585(15) 0.5634(2) 0.2605(2) 0.0359(11) Uani 1 1 d . . . . .
H5 H -0.0471 0.5304 0.2750 0.043 Uiso 1 1 calc R U . . .
C6 C -0.01316(15) 0.6416(2) 0.3081(2) 0.0379(11) Uani 1 1 d . . . . .
H6 H 0.0045 0.6070 0.3215 0.045 Uiso 1 1 calc R U . . .
C7 C 0.03870(16) 0.7110(2) 0.3532(2) 0.0393(11) Uani 1 1 d . . . . .
C8 C 0.05191(16) 0.7673(3) 0.3858(3) 0.0458(13) Uani 1 1 d . . . . .
H8 H 0.0342 0.7958 0.3847 0.055 Uiso 1 1 calc R U . . .
C9 C 0.09026(17) 0.7823(3) 0.4194(3) 0.0484(13) Uani 1 1 d . . . . .
H9 H 0.0989 0.8200 0.4421 0.058 Uiso 1 1 calc R U . . .
C10 C 0.11608(17) 0.7416(3) 0.4198(3) 0.0504(14) Uani 1 1 d . . . . .
C11 C 0.10376(17) 0.6859(3) 0.3876(2) 0.0460(13) Uani 1 1 d . . . . .
H11A H 0.1216 0.6581 0.3883 0.055 Uiso 1 1 calc R U . . .
C12 C 0.06530(16) 0.6709(2) 0.3543(2) 0.0406(12) Uani 1 1 d . . . . .
H12 H 0.0569 0.6329 0.3320 0.049 Uiso 1 1 calc R U . . .
C13 C 0.18007(18) 0.7302(3) 0.4467(4) 0.070(2) Uani 1 1 d . . . . .
C14 C 0.1847(2) 0.7544(4) 0.4070(4) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.1695 0.7893 0.3835 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2117(2) 0.7273(4) 0.4015(4) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.2150 0.7435 0.3739 0.092 Uiso 1 1 calc R U . . .
C16 C 0.23407(19) 0.6767(3) 0.4358(4) 0.070(2) Uani 1 1 d . . . . .
C17 C 0.2281(2) 0.6517(3) 0.4743(5) 0.086(3) Uani 1 1 d . . . . .
H17 H 0.2424 0.6153 0.4962 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2015(2) 0.6790(3) 0.4814(4) 0.077(2) Uani 1 1 d . . . . .
H18 H 0.1982 0.6632 0.5091 0.092 Uiso 1 1 calc R U . . .
C19 C 0.28343(19) 0.6800(3) 0.4246(3) 0.0667(19) Uani 1 1 d . . . . .
H19 H 0.2819 0.7256 0.4257 0.080 Uiso 1 1 calc R U . . .
C20 C 0.31123(18) 0.6512(3) 0.4163(3) 0.0560(15) Uani 1 1 d . . . . .
C21 C 0.34256(19) 0.6859(3) 0.4279(3) 0.0548(15) Uani 1 1 d . . . . .
H21 H 0.3464 0.7292 0.4409 0.066 Uiso 1 1 calc R U . . .
C22 C 0.36802(18) 0.6569(3) 0.4203(3) 0.0523(14) Uani 1 1 d . . . . .
H22 H 0.3901 0.6795 0.4292 0.063 Uiso 1 1 calc R U . . .
C23 C 0.36152(18) 0.5955(3) 0.3999(2) 0.0500(14) Uani 1 1 d . . . . .
H23 H 0.3792 0.5760 0.3944 0.060 Uiso 1 1 calc R U . . .
C24 C 0.30645(16) 0.5890(3) 0.3961(3) 0.0477(13) Uani 1 1 d . . . . .
H24 H 0.2851 0.5648 0.3882 0.057 Uiso 1 1 calc R U . . .
C25 C -0.17634(15) 0.4705(2) 0.0854(2) 0.0379(11) Uani 1 1 d . . . . .
H25 H -0.1915 0.4521 0.0962 0.045 Uiso 1 1 calc R U . . .
C26 C -0.19386(15) 0.4908(3) 0.0298(2) 0.0406(11) Uani 1 1 d . . . . .
H26 H -0.2206 0.4861 0.0030 0.049 Uiso 1 1 calc R U . . .
C27 C -0.17164(16) 0.5179(3) 0.0145(2) 0.0406(12) Uani 1 1 d . . . . .
H27 H -0.1831 0.5333 -0.0229 0.049 Uiso 1 1 calc R U . . .
C28 C -0.13274(15) 0.5223(2) 0.0536(2) 0.0340(10) Uani 1 1 d . . . . .
C29 C -0.11706(15) 0.5015(2) 0.1083(2) 0.0339(10) Uani 1 1 d . . . . .
H29 H -0.0903 0.5050 0.1355 0.041 Uiso 1 1 calc R U . . .
C30 C -0.10718(16) 0.5484(2) 0.0397(2) 0.0379(11) Uani 1 1 d . . . . .
H30 H -0.1168 0.5738 0.0069 0.045 Uiso 1 1 calc R U . . .
C31 C -0.04537(15) 0.5623(2) 0.0639(2) 0.0361(11) Uani 1 1 d . . . . .
C32 C -0.01235(15) 0.5276(2) 0.0846(2) 0.0390(11) Uani 1 1 d . . . . .
H32 H -0.0092 0.4870 0.1021 0.047 Uiso 1 1 calc R U . . .
C33 C 0.01618(15) 0.5506(3) 0.0802(2) 0.0395(11) Uani 1 1 d . . . . .
H33 H 0.0384 0.5258 0.0933 0.047 Uiso 1 1 calc R U . . .
C34 C 0.01128(16) 0.6111(3) 0.0561(2) 0.0410(12) Uani 1 1 d . . . . .
C35 C -0.02071(16) 0.6474(2) 0.0370(2) 0.0399(12) Uani 1 1 d . . . . .
H35 H -0.0231 0.6891 0.0218 0.048 Uiso 1 1 calc R U . . .
C36 C -0.04949(15) 0.6230(2) 0.0400(2) 0.0359(11) Uani 1 1 d . . . . .
H36 H -0.0720 0.6474 0.0258 0.043 Uiso 1 1 calc R U . . .
C37 C 0.07490(16) 0.6142(3) 0.0810(2) 0.0448(13) Uani 1 1 d . . . . .
C38 C 0.09907(18) 0.6304(3) 0.1378(3) 0.0533(15) Uani 1 1 d . . . . .
H38 H 0.0898 0.6549 0.1553 0.064 Uiso 1 1 calc R U . . .
C39 C 0.13644(16) 0.6107(3) 0.1684(2) 0.0483(13) Uani 1 1 d . . . . .
H39 H 0.1528 0.6205 0.2075 0.058 Uiso 1 1 calc R U . . .
C40 C 0.15045(16) 0.5763(3) 0.1427(2) 0.0422(12) Uani 1 1 d . . . . .
C41 C 0.12502(18) 0.5581(3) 0.0864(2) 0.0500(14) Uani 1 1 d . . . . .
H41 H 0.1336 0.5322 0.0688 0.060 Uiso 1 1 calc R U . . .
C42 C 0.08744(18) 0.5775(3) 0.0563(2) 0.0512(14) Uani 1 1 d . . . . .
H42 H 0.0703 0.5651 0.0179 0.061 Uiso 1 1 calc R U . . .
C43 C 0.20663(17) 0.5447(3) 0.1550(2) 0.0449(13) Uani 1 1 d . . . . .
H43 H 0.1937 0.5488 0.1153 0.054 Uiso 1 1 calc R U . . .
C44 C 0.24601(16) 0.5212(3) 0.1891(2) 0.0424(12) Uani 1 1 d . . . . .
C45 C 0.26568(16) 0.5162(3) 0.2473(2) 0.0427(12) Uani 1 1 d . . . . .
H45 H 0.2539 0.5312 0.2648 0.051 Uiso 1 1 calc R U . . .
C46 C 0.31776(18) 0.4705(3) 0.2552(3) 0.0469(13) Uani 1 1 d . . . . .
H46 H 0.3425 0.4522 0.2780 0.056 Uiso 1 1 calc R U . . .
C47 C 0.30007(19) 0.4753(3) 0.1979(3) 0.0509(14) Uani 1 1 d . . . . .
H47 H 0.3128 0.4613 0.1816 0.061 Uiso 1 1 calc R U . . .
C48 C 0.26388(17) 0.5006(3) 0.1641(3) 0.0484(13) Uani 1 1 d . . . . .
H48 H 0.2514 0.5038 0.1244 0.058 Uiso 1 1 calc R U . . .
C49 C -0.15341(16) 0.3256(2) 0.1793(2) 0.0394(11) Uani 1 1 d . . . . .
H49 H -0.1698 0.3479 0.1860 0.047 Uiso 1 1 calc R U . . .
C50 C -0.15963(17) 0.2609(3) 0.1649(2) 0.0427(12) Uani 1 1 d . . . . .
H50 H -0.1805 0.2391 0.1610 0.051 Uiso 1 1 calc R U . . .
C51 C -0.13549(16) 0.2283(3) 0.1565(2) 0.0427(12) Uani 1 1 d . . . . .
H51 H -0.1394 0.1837 0.1472 0.051 Uiso 1 1 calc R U . . .
C52 C -0.10540(16) 0.2606(3) 0.1616(2) 0.0414(12) Uani 1 1 d . . . . .
C53 C -0.10080(15) 0.3269(2) 0.1751(2) 0.0362(11) Uani 1 1 d . . . . .
H53 H -0.0806 0.3500 0.1780 0.043 Uiso 1 1 calc R U . . .
C54 C -0.07729(17) 0.2275(3) 0.1562(3) 0.0459(13) Uani 1 1 d . . . . .
H54 H -0.0817 0.1843 0.1430 0.055 Uiso 1 1 calc R U . . .
C55 C -0.01953(16) 0.2236(3) 0.1661(2) 0.0410(12) Uani 1 1 d . . . . .
C56 C -0.02612(17) 0.1694(3) 0.1336(3) 0.0550(15) Uani 1 1 d . . . . .
H56 H -0.0510 0.1515 0.1111 0.066 Uiso 1 1 calc R U . . .
C57 C 0.00279(18) 0.1409(3) 0.1333(3) 0.0574(16) Uani 1 1 d . . . . .
H57 H -0.0022 0.1040 0.1107 0.069 Uiso 1 1 calc R U . . .
C58 C 0.03940(15) 0.1668(3) 0.1664(2) 0.0393(11) Uani 1 1 d . . . . .
C59 C 0.04614(15) 0.2215(3) 0.1973(2) 0.0411(12) Uani 1 1 d . . . . .
H59 H 0.0709 0.2400 0.2188 0.049 Uiso 1 1 calc R U . . .
C60 C 0.01667(15) 0.2498(3) 0.1969(2) 0.0390(11) Uani 1 1 d . . . . .
H60 H 0.0215 0.2879 0.2183 0.047 Uiso 1 1 calc R U . . .
C61 C 0.10309(15) 0.1578(2) 0.1901(2) 0.0388(11) Uani 1 1 d . . . . .
C62 C 0.10972(16) 0.2150(3) 0.1720(2) 0.0433(12) Uani 1 1 d . . . . .
H62 H 0.0890 0.2407 0.1441 0.052 Uiso 1 1 calc R U . . .
C63 C 0.14680(16) 0.2344(2) 0.1950(2) 0.0422(12) Uani 1 1 d . . . . .
H63 H 0.1514 0.2737 0.1830 0.051 Uiso 1 1 calc R U . . .
C64 C 0.17742(15) 0.1967(2) 0.2354(2) 0.0385(11) Uani 1 1 d . . . . .
C65 C 0.16986(16) 0.1386(3) 0.2516(2) 0.0422(12) Uani 1 1 d . . . . .
H65 H 0.1905 0.1116 0.2780 0.051 Uiso 1 1 calc R U . . .
C66 C 0.13330(16) 0.1197(3) 0.2301(2) 0.0436(12) Uani 1 1 d . . . . .
H66 H 0.1287 0.0808 0.2425 0.052 Uiso 1 1 calc R U . . .
C67 C 0.22628(16) 0.2707(3) 0.2669(2) 0.0412(12) Uani 1 1 d . . . . .
H67 H 0.2074 0.3035 0.2521 0.049 Uiso 1 1 calc R U . . .
C68 C 0.27558(16) 0.3538(3) 0.3075(2) 0.0417(12) Uani 1 1 d . . . . .
H68 H 0.2558 0.3845 0.2945 0.050 Uiso 1 1 calc R U . . .
C69 C 0.26619(16) 0.2893(3) 0.2955(2) 0.0429(12) Uani 1 1 d . . . . .
C70 C 0.29577(19) 0.2458(3) 0.3138(3) 0.0607(17) Uani 1 1 d . . . . .
H70 H 0.2905 0.2010 0.3065 0.073 Uiso 1 1 calc R U . . .
C71 C 0.3326(2) 0.2679(3) 0.3425(4) 0.0683(19) Uani 1 1 d . . . . .
H71 H 0.3529 0.2385 0.3546 0.082 Uiso 1 1 calc R U . . .
C72 C 0.33975(17) 0.3328(3) 0.3534(3) 0.0508(14) Uani 1 1 d . . . . .
H72 H 0.3652 0.3479 0.3732 0.061 Uiso 1 1 calc R U . . .
C73 C -0.11620(16) 0.4333(3) 0.3049(2) 0.0441(12) Uani 1 1 d . . . . .
H73 H -0.1400 0.4546 0.2818 0.053 Uiso 1 1 calc R U . . .
C74 C -0.10506(17) 0.4094(3) 0.3569(2) 0.0473(13) Uani 1 1 d . . . . .
H74 H -0.1212 0.4139 0.3693 0.057 Uiso 1 1 calc R U . . .
C75 C -0.07032(17) 0.3791(3) 0.3907(2) 0.0451(13) Uani 1 1 d . . . . .
H75 H -0.0630 0.3604 0.4255 0.054 Uiso 1 1 calc R U . . .
C76 C -0.04584(15) 0.3760(2) 0.3737(2) 0.0377(11) Uani 1 1 d . . . . .
C77 C -0.05923(15) 0.3999(2) 0.3203(2) 0.0342(10) Uani 1 1 d . . . . .
H77 H -0.0433 0.3969 0.3074 0.041 Uiso 1 1 calc R U . . .
C78 C -0.00753(16) 0.3488(3) 0.4099(2) 0.0407(12) Uani 1 1 d . . . . .
H78 H -0.0009 0.3228 0.4413 0.049 Uiso 1 1 calc R U . . .
C79 C 0.05456(15) 0.3362(2) 0.4348(2) 0.0393(11) Uani 1 1 d . . . . .
C80 C 0.08220(16) 0.3701(3) 0.4343(2) 0.0413(12) Uani 1 1 d . . . . .
H80 H 0.0749 0.4056 0.4094 0.050 Uiso 1 1 calc R U . . .
C81 C 0.12049(17) 0.3531(3) 0.4698(2) 0.0459(13) Uani 1 1 d . . . . .
H81 H 0.1393 0.3778 0.4704 0.055 Uiso 1 1 calc R U . . .
C82 C 0.13068(17) 0.2995(3) 0.5045(2) 0.0491(13) Uani 1 1 d . . . . .
C83 C 0.10278(18) 0.2633(3) 0.5029(3) 0.0521(14) Uani 1 1 d . . . . .
H83 H 0.1098 0.2256 0.5254 0.062 Uiso 1 1 calc R U . . .
C84 C 0.06533(17) 0.2816(3) 0.4694(2) 0.0472(13) Uani 1 1 d . . . . .
H84 H 0.0466 0.2572 0.4696 0.057 Uiso 1 1 calc R U . . .
C85 C 0.19670(16) 0.3027(3) 0.5396(3) 0.0485(13) Uani 1 1 d . . . . .
C86 C 0.19547(17) 0.2946(3) 0.4912(3) 0.0512(14) Uani 1 1 d . . . . .
H86 H 0.1738 0.2755 0.4587 0.061 Uiso 1 1 calc R U . . .
C87 C 0.22563(16) 0.3143(3) 0.4901(2) 0.0455(13) Uani 1 1 d . . . . .
H87 H 0.2246 0.3090 0.4567 0.055 Uiso 1 1 calc R U . . .
C88 C 0.25800(16) 0.3421(2) 0.5382(2) 0.0436(12) Uani 1 1 d . . . . .
C89 C 0.25890(17) 0.3488(3) 0.5867(2) 0.0475(13) Uani 1 1 d . . . . .
H89 H 0.2807 0.3669 0.6197 0.057 Uiso 1 1 calc R U . . .
C90 C 0.22844(18) 0.3295(3) 0.5875(2) 0.0501(14) Uani 1 1 d . . . . .
H90 H 0.2292 0.3346 0.6207 0.060 Uiso 1 1 calc R U . . .
C91 C 0.28680(18) 0.3812(3) 0.4969(2) 0.0509(14) Uani 1 1 d . . . . .
H91 H 0.2620 0.3826 0.4628 0.061 Uiso 1 1 calc R U . . .
C92 C 0.31939(17) 0.4021(3) 0.4965(2) 0.0471(13) Uani 1 1 d . . . . .
C93 C 0.31283(16) 0.4182(3) 0.4455(2) 0.0468(13) Uani 1 1 d . . . . .
H93 H 0.2877 0.4133 0.4124 0.056 Uiso 1 1 calc R U . . .
C94 C 0.37504(17) 0.4473(3) 0.4857(3) 0.0505(14) Uani 1 1 d . . . . .
H94 H 0.3946 0.4619 0.4823 0.061 Uiso 1 1 calc R U . . .
C95 C 0.38380(18) 0.4334(3) 0.5387(3) 0.0570(16) Uani 1 1 d . . . . .
H95 H 0.4090 0.4399 0.5712 0.068 Uiso 1 1 calc R U . . .
C96 C 0.35613(19) 0.4103(3) 0.5445(3) 0.0524(14) Uani 1 1 d . . . . .
H96 H 0.3621 0.4002 0.5807 0.063 Uiso 1 1 calc R U . . .
B1 B 0.0000 0.4561(3) 0.2500 0.0256(14) Uani 1 2 d S TU P . .
F1 F -0.02930(12) 0.4235(2) 0.2423(2) 0.0786(11) Uani 1 1 d . U . . .
F2 F 0.01468(16) 0.4967(4) 0.2951(3) 0.147(3) Uani 1 1 d . U . . .
B2 B -0.0414(3) -0.0494(4) 0.0880(4) 0.072(2) Uani 1 1 d D U . . .
F3 F -0.0318(3) -0.0295(4) 0.1385(3) 0.164(3) Uani 1 1 d D U . . .
F4 F -0.07861(16) -0.0689(3) 0.0560(3) 0.130(2) Uani 1 1 d D U . . .
F5 F -0.03727(14) 0.00160(19) 0.0627(2) 0.0843(12) Uani 1 1 d D U . . .
F6 F -0.01845(18) -0.0986(2) 0.0963(3) 0.123(2) Uani 1 1 d D U . . .
B3 B 0.1245(6) 0.8469(10) 0.2595(9) 0.129(5) Uani 0.5 1 d D U P A 1
F7 F 0.1467(6) 0.8006(10) 0.2630(9) 0.194(6) Uani 0.5 1 d D U P A 1
F8 F 0.1376(5) 0.8980(9) 0.2941(8) 0.169(5) Uani 0.5 1 d D U P A 1
F9 F 0.0928(4) 0.8281(6) 0.2546(6) 0.123(4) Uani 0.5 1 d D U P A 1
F10 F 0.1195(4) 0.8669(8) 0.2133(6) 0.149(4) Uani 0.5 1 d D U P A 1
N6W N 0.0215(8) 0.8495(12) 0.2603(11) 0.092(6) Uani 0.3 1 d D U P B -2
C11W C 0.0514(9) 0.8453(14) 0.2717(12) 0.095(7) Uani 0.3 1 d D U P B -2
C12W C 0.0889(9) 0.8440(15) 0.2920(12) 0.095(6) Uani 0.3 1 d D U P B -2
H12A H 0.1006 0.8049 0.3146 0.142 Uiso 0.3 1 calc R U P B -2
H12B H 0.1016 0.8821 0.3156 0.142 Uiso 0.3 1 calc R U P B -2
H12C H 0.0914 0.8440 0.2605 0.142 Uiso 0.3 1 calc R U P B -2
B4 B 0.3189(3) 0.8658(5) 0.3866(5) 0.077(2) Uani 1 1 d . U . C 1
F11 F 0.3058(3) 0.8762(5) 0.3316(3) 0.162(3) Uani 1 1 d . U . C 1
F12 F 0.2910(3) 0.8183(5) 0.3702(5) 0.210(4) Uani 1 1 d . U . C 1
F13 F 0.35495(19) 0.8385(3) 0.4129(3) 0.1151(18) Uani 1 1 d . U . C 1
F14 F 0.3215(3) 0.9239(3) 0.4038(2) 0.109(3) Uani 0.7 1 d . U P C 1
F14A F 0.3110(5) 0.8402(6) 0.4230(6) 0.071(3) Uani 0.3 1 d . U P D 2
I1 I 0.21404(3) 0.47484(4) 0.32608(4) 0.0430(3) Uani 0.513(2) 1 d . U P E 1
B6 B 0.2139(5) 0.4530(9) 0.3209(8) 0.064(5) Uani 0.487(2) 1 d D U P E 2
F04 F 0.24464(18) 0.4831(3) 0.3286(3) 0.0530(17) Uani 0.487(2) 1 d D U P E 2
F03 F 0.1857(2) 0.4950(4) 0.3115(4) 0.069(2) Uani 0.487(2) 1 d D U P E 2
F02 F 0.2229(3) 0.4131(5) 0.3631(5) 0.096(3) Uani 0.487(2) 1 d D U P E 2
F01 F 0.1980(3) 0.4155(6) 0.2747(5) 0.105(3) Uani 0.487(2) 1 d D U P E 2
N1W N 0.9662(2) 0.7911(3) 0.9644(3) 0.0813(18) Uani 1 1 d . U . . .
C1W C 0.9751(2) 0.8436(4) 0.9717(3) 0.0695(18) Uani 1 1 d . U . . .
C2W C 0.9866(3) 0.9119(4) 0.9820(4) 0.087(2) Uani 1 1 d . U . . .
H2W1 H 0.9796 0.9312 1.0058 0.131 Uiso 1 1 calc R U . . .
H2W2 H 0.9735 0.9349 0.9459 0.131 Uiso 1 1 calc R U . . .
H2W3 H 1.0142 0.9151 1.0010 0.131 Uiso 1 1 calc R U . . .
N2W N 0.4061(3) 0.4686(5) 0.3919(4) 0.109(3) Uani 1 1 d . U . . .
C3W C 0.4196(3) 0.4703(4) 0.3686(6) 0.102(3) Uani 1 1 d . U . . .
C4W C 0.4360(4) 0.4694(5) 0.3344(7) 0.125(4) Uani 1 1 d . U . . .
H4W1 H 0.4603 0.4462 0.3552 0.188 Uiso 1 1 calc R U . . .
H4W2 H 0.4402 0.5138 0.3274 0.188 Uiso 1 1 calc R U . . .
H4W3 H 0.4182 0.4478 0.2983 0.188 Uiso 1 1 calc R U . . .
N3W N 0.4317(2) 0.3148(5) 0.4365(4) 0.105(2) Uani 1 1 d . U . . .
C5W C 0.4439(2) 0.3016(4) 0.4111(4) 0.080(2) Uani 1 1 d . U . . .
C6W C 0.4585(3) 0.2876(4) 0.3805(4) 0.087(2) Uani 1 1 d . U . . .
H6W1 H 0.4389 0.2951 0.3404 0.131 Uiso 1 1 calc R U . . .
H6W2 H 0.4665 0.2423 0.3863 0.131 Uiso 1 1 calc R U . . .
H6W3 H 0.4805 0.3154 0.3931 0.131 Uiso 1 1 calc R U . . .
N4W N -0.2925(2) 0.5207(4) -0.0730(3) 0.0794(17) Uani 1 1 d . U . . .
C7W C -0.3161(3) 0.5450(4) -0.0736(4) 0.0722(19) Uani 1 1 d . U . . .
C8W C -0.3470(3) 0.5774(5) -0.0744(6) 0.107(3) Uani 1 1 d . U . . .
H8W1 H -0.3395 0.5828 -0.0357 0.161 Uiso 1 1 calc R U . . .
H8W2 H -0.3702 0.5513 -0.0959 0.161 Uiso 1 1 calc R U . . .
H8W3 H -0.3518 0.6199 -0.0922 0.161 Uiso 1 1 calc R U . . .
N5W N 0.4059(3) 0.4317(5) 0.6885(4) 0.047(2) Uani 0.5 1 d D U P F -1
C9W C 0.4359(5) 0.4367(9) 0.7102(6) 0.056(4) Uani 0.35 1 d D U P F -1
C10W C 0.4760(6) 0.4379(12) 0.7367(8) 0.082(6) Uani 0.35 1 d D U P F -1
H10A H 0.4861 0.3939 0.7467 0.123 Uiso 0.35 1 calc R U P F -1
H10B H 0.4883 0.4644 0.7708 0.123 Uiso 0.35 1 calc R U P F -1
H10C H 0.4812 0.4563 0.7106 0.123 Uiso 0.35 1 calc R U P F -1
C9A C 0.4209(8) 0.4776(10) 0.7027(12) 0.029(5) Uiso 0.15 1 d D U P G 2
C10A C 0.4391(9) 0.5393(12) 0.7180(14) 0.035(7) Uiso 0.15 1 d D U P G 2
H10D H 0.4268 0.5674 0.7302 0.052 Uiso 0.15 1 calc R U P G 2
H10E H 0.4370 0.5585 0.6854 0.052 Uiso 0.15 1 calc R U P G 2
H10F H 0.4661 0.5341 0.7490 0.052 Uiso 0.15 1 calc R U P G 2
N7W N 0.2148(7) 0.7757(11) 0.2987(10) 0.050(5) Uiso 0.2 1 d D U P . .
C13W C 0.2176(14) 0.7215(12) 0.296(2) 0.088(9) Uiso 0.2 1 d D U P . .
C14W C 0.2213(9) 0.6519(11) 0.2920(13) 0.050(6) Uiso 0.2 1 d D U P . .
H14A H 0.2156 0.6416 0.2548 0.075 Uiso 0.2 1 calc R U P . .
H14B H 0.2035 0.6290 0.2970 0.075 Uiso 0.2 1 calc R U P . .
H14C H 0.2474 0.6384 0.3214 0.075 Uiso 0.2 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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 89.95(16) . .
N2 Pd1 N4 177.99(16) . .
N1 Pd1 N4 91.11(16) . .
N2 Pd1 N3 89.71(15) . .
N1 Pd1 N3 176.02(16) . .
N4 Pd1 N3 89.36(15) . .
N15 Pd2 N16 88.73(18) . .
N15 Pd2 N14 87.81(17) . .
N16 Pd2 N14 174.74(17) . .
N15 Pd2 N13 176.02(17) . .
N16 Pd2 N13 88.64(18) . .
N14 Pd2 N13 94.61(18) . .
C10 O1 C13 117.9(5) . .
C34 O2 C37 118.3(4) . .
C58 O3 C61 120.7(4) . .
C82 O4 C85 119.7(4) . .
C1 N1 C5 119.2(4) . .
C1 N1 Pd1 123.1(4) . .
C5 N1 Pd1 117.4(3) . .
C25 N2 C29 118.8(4) . .
C25 N2 Pd1 120.1(3) . .
C29 N2 Pd1 121.0(3) . .
C53 N3 C49 120.6(4) . .
C53 N3 Pd1 119.4(3) . .
C49 N3 Pd1 119.9(3) . .
C77 N4 C73 119.7(4) . .
C77 N4 Pd1 121.9(3) . .
C73 N4 Pd1 118.3(4) . .
C6 N5 C7 119.6(5) . .
C30 N6 C31 121.3(4) . .
C54 N7 C55 121.1(5) . .
C78 N8 C79 120.9(4) . .
C19 N9 C16 119.0(6) . .
C43 N10 C40 120.1(5) . .
C67 N11 C64 120.0(5) . .
C91 N12 C88 119.1(5) . .
C24 N13 C23 118.8(5) . .
C24 N13 Pd2 119.1(4) . .
C23 N13 Pd2 121.9(4) . .
C45 N14 C46 119.3(5) . .
C45 N14 Pd2 118.9(4) . .
C46 N14 Pd2 120.7(4) . .
C72 N15 C68 119.7(5) . .
C72 N15 Pd2 122.2(4) . .
C68 N15 Pd2 117.9(3) . .
C94 N16 C93 118.2(5) . .
C94 N16 Pd2 124.9(4) . .
C93 N16 Pd2 116.7(4) . .
N1 C1 C2 121.6(5) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C1 C2 C3 119.6(5) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 119.5(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 117.5(5) . .
C3 C4 C6 123.6(5) . .
C5 C4 C6 118.8(5) . .
N1 C5 C4 122.6(5) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N5 C6 C4 121.2(5) . .
N5 C6 H6 119.4 . .
C4 C6 H6 119.4 . .
C12 C7 C8 118.1(5) . .
C12 C7 N5 124.5(5) . .
C8 C7 N5 117.3(5) . .
C9 C8 C7 121.3(5) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 119.4(5) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C11 C10 C9 120.5(5) . .
C11 C10 O1 123.9(5) . .
C9 C10 O1 115.6(5) . .
C10 C11 C12 119.8(5) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C11 C12 C7 120.9(5) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C14 C13 C18 122.2(7) . .
C14 C13 O1 118.9(7) . .
C18 C13 O1 118.8(8) . .
C13 C14 C15 119.1(8) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C16 120.6(9) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 119.4(7) . .
C17 C16 N9 118.3(7) . .
C15 C16 N9 122.2(8) . .
C16 C17 C18 121.1(8) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C13 C18 C17 117.6(9) . .
C13 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
N9 C19 C20 121.6(6) . .
N9 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C24 C20 C21 118.3(6) . .
C24 C20 C19 120.7(6) . .
C21 C20 C19 121.0(6) . .
C22 C21 C20 119.0(6) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C23 C22 C21 119.7(6) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
N13 C23 C22 121.8(6) . .
N13 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
N13 C24 C20 122.3(5) . .
N13 C24 H24 118.9 . .
C20 C24 H24 118.9 . .
N2 C25 C26 121.9(5) . .
N2 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.6(5) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 118.8(4) . .
C27 C28 C30 122.6(5) . .
C29 C28 C30 118.6(5) . .
N2 C29 C28 122.0(5) . .
N2 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
N6 C30 C28 118.1(5) . .
N6 C30 H30 120.9 . .
C28 C30 H30 120.9 . .
C32 C31 C36 119.4(5) . .
C32 C31 N6 116.8(4) . .
C36 C31 N6 123.5(5) . .
C31 C32 C33 121.3(5) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C32 C33 C34 118.0(5) . .
C32 C33 H33 121.0 . .
C34 C33 H33 121.0 . .
C35 C34 O2 115.7(5) . .
C35 C34 C33 121.6(5) . .
O2 C34 C33 122.8(5) . .
C34 C35 C36 119.8(5) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C35 C36 C31 119.8(5) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
C42 C37 C38 120.6(6) . .
C42 C37 O2 120.1(5) . .
C38 C37 O2 119.2(5) . .
C39 C38 C37 119.5(6) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 120.6(5) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 118.4(5) . .
C39 C40 N10 116.8(5) . .
C41 C40 N10 124.7(5) . .
C42 C41 C40 120.3(6) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C37 C42 C41 120.3(5) . .
C37 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
N10 C43 C44 121.3(5) . .
N10 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C48 C44 C45 118.5(5) . .
C48 C44 C43 121.2(5) . .
C45 C44 C43 120.2(5) . .
N14 C45 C44 122.1(5) . .
N14 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
N14 C46 C47 121.4(6) . .
N14 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 120.0(5) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C44 118.7(5) . .
C47 C48 H48 120.6 . .
C44 C48 H48 120.6 . .
N3 C49 C50 120.6(5) . .
N3 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 119.7(5) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C50 C51 C52 119.7(5) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C51 C52 C53 118.3(5) . .
C51 C52 C54 122.2(5) . .
C53 C52 C54 119.4(5) . .
N3 C53 C52 121.0(5) . .
N3 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
N7 C54 C52 120.6(5) . .
N7 C54 H54 119.7 . .
C52 C54 H54 119.7 . .
C60 C55 C56 118.2(5) . .
C60 C55 N7 116.9(5) . .
C56 C55 N7 124.8(5) . .
C57 C56 C55 121.2(6) . .
C57 C56 H56 119.4 . .
C55 C56 H56 119.4 . .
C56 C57 C58 119.6(5) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C59 C58 O3 125.0(5) . .
C59 C58 C57 120.0(5) . .
O3 C58 C57 115.0(5) . .
C58 C59 C60 119.8(5) . .
C58 C59 H59 120.1 . .
C60 C59 H59 120.1 . .
C55 C60 C59 121.2(5) . .
C55 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C66 C61 C62 120.4(5) . .
C66 C61 O3 116.8(5) . .
C62 C61 O3 122.5(5) . .
C63 C62 C61 119.6(5) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C62 C63 C64 120.6(5) . .
C62 C63 H63 119.7 . .
C64 C63 H63 119.7 . .
C63 C64 C65 118.5(5) . .
C63 C64 N11 124.9(5) . .
C65 C64 N11 116.6(5) . .
C66 C65 C64 121.3(5) . .
C66 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C65 C66 C61 119.5(5) . .
C65 C66 H66 120.2 . .
C61 C66 H66 120.2 . .
N11 C67 C69 122.2(5) . .
N11 C67 H67 118.9 . .
C69 C67 H67 118.9 . .
N15 C68 C69 122.1(5) . .
N15 C68 H68 119.0 . .
C69 C68 H68 119.0 . .
C68 C69 C70 117.5(5) . .
C68 C69 C67 118.4(5) . .
C70 C69 C67 124.0(5) . .
C71 C70 C69 119.6(6) . .
C71 C70 H70 120.2 . .
C69 C70 H70 120.2 . .
C70 C71 C72 119.5(6) . .
C70 C71 H71 120.3 . .
C72 C71 H71 120.3 . .
N15 C72 C71 121.6(6) . .
N15 C72 H72 119.2 . .
C71 C72 H72 119.2 . .
N4 C73 C74 121.1(5) . .
N4 C73 H73 119.5 . .
C74 C73 H73 119.5 . .
C75 C74 C73 119.4(5) . .
C75 C74 H74 120.3 . .
C73 C74 H74 120.3 . .
C74 C75 C76 119.9(5) . .
C74 C75 H75 120.1 . .
C76 C75 H75 120.1 . .
C75 C76 C77 117.5(5) . .
C75 C76 C78 121.9(5) . .
C77 C76 C78 120.6(5) . .
N4 C77 C76 122.3(4) . .
N4 C77 H77 118.9 . .
C76 C77 H77 118.9 . .
N8 C78 C76 119.8(5) . .
N8 C78 H78 120.1 . .
C76 C78 H78 120.1 . .
C80 C79 C84 119.0(5) . .
C80 C79 N8 116.3(5) . .
C84 C79 N8 124.8(5) . .
C79 C80 C81 121.2(5) . .
C79 C80 H80 119.4 . .
C81 C80 H80 119.4 . .
C82 C81 C80 119.0(5) . .
C82 C81 H81 120.5 . .
C80 C81 H81 120.5 . .
O4 C82 C81 124.3(5) . .
O4 C82 C83 115.7(5) . .
C81 C82 C83 120.0(5) . .
C84 C83 C82 120.7(5) . .
C84 C83 H83 119.6 . .
C82 C83 H83 119.6 . .
C83 C84 C79 120.0(5) . .
C83 C84 H84 120.0 . .
C79 C84 H84 120.0 . .
C90 C85 C86 120.5(6) . .
C90 C85 O4 117.6(5) . .
C86 C85 O4 121.7(6) . .
C87 C86 C85 120.0(6) . .
C87 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C86 C87 C88 120.3(5) . .
C86 C87 H87 119.9 . .
C88 C87 H87 119.9 . .
C89 C88 C87 118.8(6) . .
C89 C88 N12 117.7(5) . .
C87 C88 N12 123.5(5) . .
C90 C89 C88 120.8(6) . .
C90 C89 H89 119.6 . .
C88 C89 H89 119.6 . .
C89 C90 C85 119.6(5) . .
C89 C90 H90 120.2 . .
C85 C90 H90 120.2 . .
N12 C91 C92 122.1(6) . .
N12 C91 H91 118.9 . .
C92 C91 H91 118.9 . .
C93 C92 C96 117.3(6) . .
C93 C92 C91 118.2(5) . .
C96 C92 C91 124.4(5) . .
N16 C93 C92 123.9(5) . .
N16 C93 H93 118.0 . .
C92 C93 H93 118.0 . .
N16 C94 C95 121.3(6) . .
N16 C94 H94 119.3 . .
C95 C94 H94 119.3 . .
C96 C95 C94 120.2(6) . .
C96 C95 H95 119.9 . .
C94 C95 H95 119.9 . .
C95 C96 C92 118.9(6) . .
C95 C96 H96 120.5 . .
C92 C96 H96 120.5 . .
F1 B1 F1 118.8(7) 2 .
F1 B1 F2 110.2(4) 2 2
F1 B1 F2 106.4(3) . 2
F1 B1 F2 106.4(3) 2 .
F1 B1 F2 110.2(4) . .
F2 B1 F2 103.9(9) 2 .
F6 B2 F3 107.7(9) . .
F6 B2 F5 112.4(7) . .
F3 B2 F5 107.3(7) . .
F6 B2 F4 110.3(7) . .
F3 B2 F4 109.8(8) . .
F5 B2 F4 109.2(8) . .
F10 B3 F7 89.9(15) . .
F10 B3 F8 105.6(17) . .
F7 B3 F8 123(2) . .
F10 B3 F9 115.3(18) . .
F7 B3 F9 116.3(17) . .
F8 B3 F9 105.7(14) . .
N6W C11W C12W 172(4) . .
C11W C12W H12A 109.5 . .
C11W C12W H12B 109.5 . .
H12A C12W H12B 109.5 . .
C11W C12W H12C 109.5 . .
H12A C12W H12C 109.5 . .
H12B C12W H12C 109.5 . .
F14 B4 F11 101.0(9) . .
F14 B4 F13 110.4(9) . .
F11 B4 F13 106.7(7) . .
F14 B4 F12 131.0(10) . .
F11 B4 F12 90.8(9) . .
F13 B4 F12 111.3(9) . .
F02 B6 F01 105.6(14) . .
F02 B6 F04 113.0(14) . .
F01 B6 F04 108.6(14) . .
F02 B6 F03 109.3(14) . .
F01 B6 F03 106.4(13) . .
F04 B6 F03 113.5(14) . .
N1W C1W C2W 179.0(9) . .
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 . .
N2W C3W C4W 176.3(12) . .
C3W C4W H4W1 109.5 . .
C3W C4W H4W2 109.5 . .
H4W1 C4W H4W2 109.5 . .
C3W C4W H4W3 109.5 . .
H4W1 C4W H4W3 109.5 . .
H4W2 C4W H4W3 109.5 . .
N3W C5W C6W 178.5(10) . .
C5W C6W H6W1 109.5 . .
C5W C6W H6W2 109.5 . .
H6W1 C6W H6W2 109.5 . .
C5W C6W H6W3 109.5 . .
H6W1 C6W H6W3 109.5 . .
H6W2 C6W H6W3 109.5 . .
N4W C7W C8W 179.5(9) . .
C7W C8W H8W1 109.5 . .
C7W C8W H8W2 109.5 . .
H8W1 C8W H8W2 109.5 . .
C7W C8W H8W3 109.5 . .
H8W1 C8W H8W3 109.5 . .
H8W2 C8W H8W3 109.5 . .
N5W C9W C10W 175(2) . .
C9W C10W H10A 109.5 . .
C9W C10W H10B 109.5 . .
H10A C10W H10B 109.5 . .
C9W C10W H10C 109.5 . .
H10A C10W H10C 109.5 . .
H10B C10W H10C 109.5 . .
C9A C10A H10D 109.5 . .
C9A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C9A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N7W C13W C14W 179(5) . .
C13W C14W H14A 109.5 . .
C13W C14W H14B 109.5 . .
H14A C14W H14B 109.5 . .
C13W C14W H14C 109.5 . .
H14A C14W H14C 109.5 . .
H14B C14W H14C 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 2.031(4) .
Pd1 N1 2.032(4) .
Pd1 N4 2.033(4) .
Pd1 N3 2.035(4) .
Pd2 N15 2.026(4) .
Pd2 N16 2.031(4) .
Pd2 N14 2.032(5) .
Pd2 N13 2.038(5) .
O1 C10 1.388(7) .
O1 C13 1.409(8) .
O2 C34 1.392(6) .
O2 C37 1.392(7) .
O3 C58 1.388(6) .
O3 C61 1.389(6) .
O4 C82 1.384(7) .
O4 C85 1.390(7) .
N1 C1 1.331(7) .
N1 C5 1.348(7) .
N2 C25 1.344(7) .
N2 C29 1.350(6) .
N3 C53 1.330(6) .
N3 C49 1.352(7) .
N4 C77 1.341(7) .
N4 C73 1.349(7) .
N5 C6 1.271(7) .
N5 C7 1.413(7) .
N6 C30 1.267(7) .
N6 C31 1.416(6) .
N7 C54 1.252(7) .
N7 C55 1.419(7) .
N8 C78 1.271(7) .
N8 C79 1.419(7) .
N9 C19 1.253(9) .
N9 C16 1.439(8) .
N10 C43 1.256(7) .
N10 C40 1.420(7) .
N11 C67 1.272(7) .
N11 C64 1.406(7) .
N12 C91 1.253(7) .
N12 C88 1.420(8) .
N13 C24 1.334(7) .
N13 C23 1.345(7) .
N14 C45 1.338(7) .
N14 C46 1.347(7) .
N15 C72 1.316(7) .
N15 C68 1.354(7) .
N16 C94 1.327(8) .
N16 C93 1.349(7) .
C1 C2 1.383(8) .
C1 H1 0.9500 .
C2 C3 1.385(8) .
C2 H2 0.9500 .
C3 C4 1.385(8) .
C3 H3 0.9500 .
C4 C5 1.399(7) .
C4 C6 1.460(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.397(8) .
C7 C8 1.400(8) .
C8 C9 1.383(8) .
C8 H8 0.9500 .
C9 C10 1.388(8) .
C9 H9 0.9500 .
C10 C11 1.384(8) .
C11 C12 1.386(8) .
C11 H11A 0.9500 .
C12 H12 0.9500 .
C13 C14 1.370(12) .
C13 C18 1.386(12) .
C14 C15 1.377(11) .
C14 H14 0.9500 .
C15 C16 1.383(12) .
C15 H15 0.9500 .
C16 C17 1.381(13) .
C17 C18 1.392(11) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.470(9) .
C19 H19 0.9500 .
C20 C24 1.383(8) .
C20 C21 1.386(9) .
C21 C22 1.372(9) .
C21 H21 0.9500 .
C22 C23 1.363(9) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.394(7) .
C25 H25 0.9500 .
C26 C27 1.382(8) .
C26 H26 0.9500 .
C27 C28 1.380(8) .
C27 H27 0.9500 .
C28 C29 1.388(7) .
C28 C30 1.472(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.382(8) .
C31 C36 1.397(7) .
C32 C33 1.386(7) .
C32 H32 0.9500 .
C33 C34 1.392(8) .
C33 H33 0.9500 .
C34 C35 1.372(8) .
C35 C36 1.382(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.352(9) .
C37 C38 1.390(8) .
C38 C39 1.375(9) .
C38 H38 0.9500 .
C39 C40 1.393(8) .
C39 H39 0.9500 .
C40 C41 1.395(8) .
C41 C42 1.381(9) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.466(9) .
C43 H43 0.9500 .
C44 C48 1.391(8) .
C44 C45 1.392(8) .
C45 H45 0.9500 .
C46 C47 1.377(9) .
C46 H46 0.9500 .
C47 C48 1.377(9) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.385(8) .
C49 H49 0.9500 .
C50 C51 1.372(8) .
C50 H50 0.9500 .
C51 C52 1.385(8) .
C51 H51 0.9500 .
C52 C53 1.410(7) .
C52 C54 1.473(8) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.383(8) .
C55 C56 1.387(8) .
C56 C57 1.378(9) .
C56 H56 0.9500 .
C57 C58 1.394(8) .
C57 H57 0.9500 .
C58 C59 1.368(8) .
C59 C60 1.390(8) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.387(8) .
C61 C62 1.390(8) .
C62 C63 1.385(8) .
C62 H62 0.9500 .
C63 C64 1.393(8) .
C63 H63 0.9500 .
C64 C65 1.396(8) .
C65 C66 1.371(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C69 1.462(8) .
C67 H67 0.9500 .
C68 C69 1.381(8) .
C68 H68 0.9500 .
C69 C70 1.391(8) .
C70 C71 1.373(10) .
C70 H70 0.9500 .
C71 C72 1.378(9) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.384(8) .
C73 H73 0.9500 .
C74 C75 1.377(9) .
C74 H74 0.9500 .
C75 C76 1.395(8) .
C75 H75 0.9500 .
C76 C77 1.396(7) .
C76 C78 1.463(8) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C80 1.385(8) .
C79 C84 1.403(8) .
C80 C81 1.392(8) .
C80 H80 0.9500 .
C81 C82 1.388(8) .
C81 H81 0.9500 .
C82 C83 1.392(9) .
C83 C84 1.369(9) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C90 1.386(9) .
C85 C86 1.383(9) .
C86 C87 1.375(9) .
C86 H86 0.9500 .
C87 C88 1.408(8) .
C87 H87 0.9500 .
C88 C89 1.389(8) .
C89 C90 1.380(9) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.472(9) .
C91 H91 0.9500 .
C92 C93 1.376(8) .
C92 C96 1.389(9) .
C93 H93 0.9500 .
C94 C95 1.387(9) .
C94 H94 0.9500 .
C95 C96 1.376(9) .
C95 H95 0.9500 .
C96 H96 0.9500 .
B1 F1 1.330(5) 2
B1 F1 1.330(5) .
B1 F2 1.366(7) 2
B1 F2 1.366(7) .
B2 F6 1.341(9) .
B2 F3 1.339(11) .
B2 F5 1.353(9) .
B2 F4 1.368(11) .
B3 F10 1.296(18) .
B3 F7 1.316(19) .
B3 F8 1.341(18) .
B3 F9 1.340(17) .
N6W C11W 1.128(19) .
C11W C12W 1.360(19) .
C12W H12A 0.9800 .
C12W H12B 0.9800 .
C12W H12C 0.9800 .
B4 F14 1.283(11) .
B4 F11 1.369(13) .
B4 F13 1.391(12) .
B4 F12 1.407(14) .
B6 F02 1.337(18) .
B6 F01 1.344(18) .
B6 F04 1.357(18) .
B6 F03 1.385(18) .
N1W C1W 1.132(10) .
C1W C2W 1.473(12) .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
N2W C3W 1.112(14) .
C3W C4W 1.512(19) .
C4W H4W1 0.9800 .
C4W H4W2 0.9800 .
C4W H4W3 0.9800 .
N3W C5W 1.154(12) .
C5W C6W 1.380(13) .
C6W H6W1 0.9800 .
C6W H6W2 0.9800 .
C6W H6W3 0.9800 .
N4W C7W 1.123(10) .
C7W C8W 1.473(13) .
C8W H8W1 0.9800 .
C8W H8W2 0.9800 .
C8W H8W3 0.9800 .
N5W C9W 1.064(15) .
C9W C10W 1.428(18) .
C10W H10A 0.9800 .
C10W H10B 0.9800 .
C10W H10C 0.9800 .
C9A C10A 1.430(18) .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
N7W C13W 1.138(18) .
C13W C14W 1.466(19) .
C14W H14A 0.9800 .
C14W H14B 0.9800 .
C14W H14C 0.9800 .
