#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/57/7025796.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_7025796
loop_
_publ_author_name
'Crowley, James D.'
'Gavey, Emma L.'
_publ_section_title
;
 Use of di-1,4-substituted-1,2,3-triazole "click" ligands to
 self-assemble dipalladium(II) coordinatively saturated, quadruply
 stranded helicate cages.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4035
_journal_page_last               4037
_journal_paper_doi               10.1039/c003683h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C96 H80 N24 Pd2, C2 H3 N, 4(B F4), 0.5(H2O)'
_chemical_formula_sum            'C98 H84 B4 F16 N25 O0.5 Pd2'
_chemical_formula_weight         2179.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-26T13:55:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.738(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.5603(16)
_cell_length_b                   30.6231(16)
_cell_length_c                   22.7124(13)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.66
_cell_volume                     19743.9(19)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) & Mercury (Macrae et al., 2006)'
_computing_publication_material
'SHELXTL-97 (Sheldrick, 2008) & enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            136929
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.841732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8856
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.747
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         16015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+163.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                14161
_reflns_number_total             16015
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c003683h.txt
_cod_data_source_block           jdc48
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

2018-05-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        19743.9(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_moiety     '2(C96 H80 N24 Pd2), 2(C2 H3 N), 8(B F4), H2O'
_cod_original_formula_sum        'C196 H168 B8 F32 N50 O Pd4 '
_cod_original_formula_units_Z    4
_cod_original_formula_weight     4359.89
_cod_database_code               7025796
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1841(2) 0.17401(18) 0.4740(3) 0.0365(13) Uani 1 1 d .
H1 H 0.1663 0.1646 0.497 0.044 Uiso 1 1 calc R
C2 C 0.1855(2) 0.2181(2) 0.4603(3) 0.0491(17) Uani 1 1 d .
H2 H 0.1689 0.2383 0.4746 0.059 Uiso 1 1 calc R
C3 C 0.2115(3) 0.2316(2) 0.4253(3) 0.0580(19) Uani 1 1 d .
H3 H 0.2124 0.261 0.416 0.07 Uiso 1 1 calc R
C4 C 0.2359(2) 0.2023(2) 0.4044(3) 0.0522(17) Uani 1 1 d .
H4 H 0.2533 0.2117 0.3808 0.063 Uiso 1 1 calc R
C5 C 0.23489(19) 0.1585(2) 0.4182(3) 0.0403(13) Uani 1 1 d .
H5 H 0.2515 0.1385 0.4038 0.048 Uiso 1 1 calc R
C6 C 0.20912(17) 0.14409(17) 0.4535(2) 0.0300(11) Uani 1 1 d .
C7 C 0.20848(17) 0.09663(17) 0.4695(3) 0.0314(12) Uani 1 1 d .
H7A H 0.2385 0.0837 0.4739 0.038 Uiso 1 1 calc R
H7B H 0.2048 0.094 0.5099 0.038 Uiso 1 1 calc R
C8 C 0.17209(17) 0.04618(16) 0.3736(2) 0.0262(11) Uani 1 1 d .
H8 H 0.1984 0.0403 0.3637 0.031 Uiso 1 1 calc R
C9 C 0.12746(16) 0.03063(15) 0.3434(2) 0.0223(10) Uani 1 1 d .
C10 C 0.06380(17) -0.00690(15) 0.2531(2) 0.0220(10) Uani 1 1 d .
H10 H 0.0413 0.0119 0.2576 0.026 Uiso 1 1 calc R
C11 C 0.11090(17) -0.00127(15) 0.2914(2) 0.0237(10) Uani 1 1 d .
C12 C 0.14489(17) -0.02818(16) 0.2820(2) 0.0270(11) Uani 1 1 d .
H12 H 0.1766 -0.0244 0.3065 0.032 Uiso 1 1 calc R
C13 C 0.13081(19) -0.06058(16) 0.2358(2) 0.0303(12) Uani 1 1 d .
H13 H 0.1534 -0.0781 0.229 0.036 Uiso 1 1 calc R
C14 C 0.08377(19) -0.06707(16) 0.2000(2) 0.0287(11) Uani 1 1 d .
H14 H 0.0747 -0.0894 0.1702 0.034 Uiso 1 1 calc R
C15 C 0.04965(18) -0.03999(15) 0.2085(2) 0.0254(10) Uani 1 1 d .
C16 C 0.00016(18) -0.04881(14) 0.1695(2) 0.0238(10) Uani 1 1 d .
C17 C -0.02154(19) -0.08890(16) 0.1563(2) 0.0320(12) Uani 1 1 d .
H17 H -0.008 -0.1158 0.1717 0.038 Uiso 1 1 calc R
C18 C -0.1037(2) -0.11393(17) 0.0855(3) 0.0384(13) Uani 1 1 d .
H18A H -0.0892 -0.1403 0.0775 0.046 Uiso 1 1 calc R
H18B H -0.124 -0.1023 0.0448 0.046 Uiso 1 1 calc R
C19 C -0.1335(2) -0.12574(17) 0.1229(3) 0.0399(14) Uani 1 1 d .
C20 C -0.1157(2) -0.15251(18) 0.1767(3) 0.0463(15) Uani 1 1 d .
H20 H -0.0846 -0.1619 0.1914 0.056 Uiso 1 1 calc R
C21 C -0.1456(3) -0.1648(2) 0.2078(3) 0.062(2) Uani 1 1 d .
H21 H -0.1341 -0.183 0.2431 0.075 Uiso 1 1 calc R
C22 C -0.1918(3) -0.1507(3) 0.1872(4) 0.068(2) Uani 1 1 d .
H22 H -0.2112 -0.1589 0.2086 0.082 Uiso 1 1 calc R
C23 C -0.2086(3) -0.1243(3) 0.1344(4) 0.063(2) Uani 1 1 d .
H23 H -0.2397 -0.1148 0.1201 0.076 Uiso 1 1 calc R
C24 C -0.1803(2) -0.1118(2) 0.1026(3) 0.0541(17) Uani 1 1 d .
H24 H -0.1924 -0.0939 0.0671 0.065 Uiso 1 1 calc R
C25 C -0.0988(3) -0.0835(2) 0.4418(4) 0.064(2) Uani 1 1 d .
H25 H -0.0671 -0.0869 0.4671 0.077 Uiso 1 1 calc R
C26 C -0.1265(4) -0.1197(2) 0.4134(5) 0.081(3) Uani 1 1 d .
H26 H -0.1134 -0.1476 0.4209 0.097 Uiso 1 1 calc R
C27 C -0.1734(4) -0.1143(3) 0.3743(5) 0.082(3) Uani 1 1 d .
H27 H -0.1916 -0.1384 0.3546 0.098 Uiso 1 1 calc R
C28 C -0.1927(3) -0.0736(2) 0.3648(4) 0.070(2) Uani 1 1 d .
H28 H -0.2242 -0.07 0.3389 0.083 Uiso 1 1 calc R
C29 C -0.1658(2) -0.0377(2) 0.3935(4) 0.0545(19) Uani 1 1 d .
H29 H -0.1795 -0.0101 0.3868 0.065 Uiso 1 1 calc R
C30 C -0.1193(2) -0.04202(18) 0.4315(3) 0.0430(15) Uani 1 1 d .
C31 C -0.0901(2) -0.00207(19) 0.4616(3) 0.0370(13) Uani 1 1 d .
H31A H -0.1081 0.0163 0.4791 0.044 Uiso 1 1 calc R
H31B H -0.0619 -0.0114 0.4963 0.044 Uiso 1 1 calc R
C32 C -0.10201(17) 0.05245(16) 0.3726(2) 0.0256(11) Uani 1 1 d .
H32 H -0.1331 0.0605 0.3642 0.031 Uiso 1 1 calc R
C33 C -0.07333(16) 0.06751(15) 0.3425(2) 0.0221(10) Uani 1 1 d .
C34 C -0.06072(15) 0.10581(14) 0.2510(2) 0.0188(9) Uani 1 1 d .
H34 H -0.0348 0.0882 0.2562 0.023 Uiso 1 1 calc R
C35 C -0.08528(16) 0.10049(15) 0.2916(2) 0.0204(10) Uani 1 1 d .
C36 C -0.12390(17) 0.12678(17) 0.2830(2) 0.0272(11) Uani 1 1 d .
H36 H -0.1406 0.1235 0.3096 0.033 Uiso 1 1 calc R
C37 C -0.13810(18) 0.15789(17) 0.2353(2) 0.0294(11) Uani 1 1 d .
H37 H -0.1641 0.1754 0.2303 0.035 Uiso 1 1 calc R
C38 C -0.11381(17) 0.16296(16) 0.1954(2) 0.0258(10) Uani 1 1 d .
H38 H -0.1236 0.1837 0.1633 0.031 Uiso 1 1 calc R
C39 C -0.07446(15) 0.13703(14) 0.2029(2) 0.0208(10) Uani 1 1 d .
C40 C 0.04950(15) 0.14396(15) 0.3406(2) 0.0209(10) Uani 1 1 d .
C41 C 0.04011(17) 0.18298(15) 0.3640(2) 0.0237(10) Uani 1 1 d .
H41 H 0.0471 0.2109 0.3541 0.028 Uiso 1 1 calc R
C42 C 0.0018(2) 0.20126(17) 0.4431(3) 0.0364(13) Uani 1 1 d .
H42A H 0.0123 0.2308 0.4403 0.044 Uiso 1 1 calc R
H42B H 0.0159 0.1922 0.4871 0.044 Uiso 1 1 calc R
C43 C -0.0500(2) 0.20144(18) 0.4243(3) 0.0378(13) Uani 1 1 d .
C44 C -0.0718(2) 0.1713(2) 0.4510(3) 0.0428(14) Uani 1 1 d .
H44 H -0.0538 0.1506 0.4798 0.051 Uiso 1 1 calc R
C45 C -0.1205(2) 0.1724(2) 0.4345(3) 0.0476(15) Uani 1 1 d .
H45 H -0.1351 0.1521 0.4516 0.057 Uiso 1 1 calc R
C46 C -0.1472(2) 0.2041(2) 0.3918(3) 0.0468(15) Uani 1 1 d .
H46 H -0.1796 0.2054 0.3817 0.056 Uiso 1 1 calc R
C47 C -0.1269(2) 0.23202(19) 0.3660(3) 0.0435(14) Uani 1 1 d .
H47 H -0.1451 0.2525 0.3371 0.052 Uiso 1 1 calc R
C48 C -0.0761(2) 0.23093(19) 0.3827(3) 0.0449(15) Uani 1 1 d .
H48 H -0.0619 0.2508 0.3644 0.054 Uiso 1 1 calc R
C49 C 0.32966(18) 0.18356(17) 0.0113(2) 0.0322(12) Uani 1 1 d .
H49 H 0.3364 0.1607 -0.011 0.039 Uiso 1 1 calc R
C50 C 0.28773(19) 0.1835(2) 0.0219(3) 0.0382(13) Uani 1 1 d .
H50 H 0.2662 0.1608 0.0068 0.046 Uiso 1 1 calc R
C51 C 0.2784(2) 0.2178(2) 0.0553(3) 0.0471(16) Uani 1 1 d .
H51 H 0.2506 0.2181 0.0631 0.056 Uiso 1 1 calc R
C52 C 0.3106(2) 0.2516(2) 0.0771(3) 0.0479(16) Uani 1 1 d .
H52 H 0.304 0.2746 0.0992 0.057 Uiso 1 1 calc R
C53 C 0.3515(2) 0.25164(18) 0.0666(3) 0.0412(14) Uani 1 1 d .
H53 H 0.3726 0.2746 0.0814 0.049 Uiso 1 1 calc R
C54 C 0.36177(18) 0.21770(16) 0.0341(2) 0.0320(12) Uani 1 1 d .
C55 C 0.40820(19) 0.21668(18) 0.0251(3) 0.0391(14) Uani 1 1 d .
H55A H 0.4039 0.2032 -0.0153 0.047 Uiso 1 1 calc R
H55B H 0.4193 0.2463 0.0246 0.047 Uiso 1 1 calc R
C56 C 0.47963(17) 0.20655(16) 0.1274(2) 0.0292(11) Uani 1 1 d .
H56 H 0.4878 0.2355 0.1382 0.035 Uiso 1 1 calc R
C57 C 0.50184(16) 0.17020(14) 0.1602(2) 0.0226(10) Uani 1 1 d .
C58 C 0.55770(15) 0.13299(14) 0.2586(2) 0.0190(9) Uani 1 1 d .
H58 H 0.5371 0.1095 0.2516 0.023 Uiso 1 1 calc R
C59 C 0.54551(16) 0.16816(15) 0.2169(2) 0.0213(10) Uani 1 1 d .
C60 C 0.57635(17) 0.20374(16) 0.2288(2) 0.0276(11) Uani 1 1 d .
H60 H 0.5685 0.2279 0.202 0.033 Uiso 1 1 calc R
C61 C 0.61838(18) 0.20309(17) 0.2801(2) 0.0320(12) Uani 1 1 d .
H61 H 0.6388 0.2268 0.2877 0.038 Uiso 1 1 calc R
C62 C 0.63033(18) 0.16760(16) 0.3203(2) 0.0300(11) Uani 1 1 d .
H62 H 0.659 0.1674 0.3543 0.036 Uiso 1 1 calc R
C63 C 0.60003(16) 0.13210(15) 0.3106(2) 0.0211(10) Uani 1 1 d .
C64 C 0.61530(15) 0.09507(15) 0.3548(2) 0.0212(10) Uani 1 1 d .
C65 C 0.66020(16) 0.07901(16) 0.3819(2) 0.0264(11) Uani 1 1 d .
H65 H 0.6868 0.0887 0.3753 0.032 Uiso 1 1 calc R
C66 C 0.69626(18) 0.01783(17) 0.4611(3) 0.0342(12) Uani 1 1 d .
H66A H 0.6987 0.0208 0.5048 0.041 Uiso 1 1 calc R
H66B H 0.7259 0.0272 0.4588 0.041 Uiso 1 1 calc R
C67 C 0.68806(17) -0.02946(16) 0.4419(2) 0.0293(11) Uani 1 1 d .
C68 C 0.66514(18) -0.05651(19) 0.4708(3) 0.0353(12) Uani 1 1 d .
H68 H 0.6536 -0.045 0.5002 0.042 Uiso 1 1 calc R
C69 C 0.65966(19) -0.10034(18) 0.4557(3) 0.0366(13) Uani 1 1 d .
H69 H 0.6443 -0.1184 0.4748 0.044 Uiso 1 1 calc R
C70 C 0.67687(19) -0.11732(18) 0.4126(3) 0.0375(13) Uani 1 1 d .
H70 H 0.6738 -0.147 0.4035 0.045 Uiso 1 1 calc R
C71 C 0.69869(18) -0.09082(18) 0.3829(3) 0.0357(12) Uani 1 1 d .
H71 H 0.7096 -0.1024 0.353 0.043 Uiso 1 1 calc R
C72 C 0.70426(18) -0.04677(18) 0.3977(3) 0.0325(12) Uani 1 1 d .
H72 H 0.719 -0.0288 0.3777 0.039 Uiso 1 1 calc R
C73 C 0.7046(2) 0.1498(2) 0.2090(3) 0.0448(15) Uani 1 1 d .
H73 H 0.7145 0.121 0.2185 0.054 Uiso 1 1 calc R
C74 C 0.7295(2) 0.1827(3) 0.2483(3) 0.0594(19) Uani 1 1 d .
H74 H 0.7554 0.176 0.2846 0.071 Uiso 1 1 calc R
C75 C 0.7163(3) 0.2252(3) 0.2342(4) 0.067(2) Uani 1 1 d .
H75 H 0.7335 0.2474 0.2604 0.08 Uiso 1 1 calc R
C76 C 0.6769(3) 0.2351(2) 0.1802(4) 0.063(2) Uani 1 1 d .
H76 H 0.6681 0.2641 0.1702 0.075 Uiso 1 1 calc R
C77 C 0.6512(2) 0.2019(2) 0.1416(3) 0.0458(15) Uani 1 1 d .
H77 H 0.6245 0.2085 0.1063 0.055 Uiso 1 1 calc R
C78 C 0.66501(18) 0.15865(18) 0.1553(3) 0.0334(12) Uani 1 1 d .
C79 C 0.63892(17) 0.12245(17) 0.1123(2) 0.0285(11) Uani 1 1 d .
H79A H 0.618 0.135 0.0727 0.034 Uiso 1 1 calc R
H79B H 0.6614 0.1041 0.103 0.034 Uiso 1 1 calc R
C80 C 0.62538(17) 0.06147(16) 0.1793(2) 0.0248(10) Uani 1 1 d .
H80 H 0.6561 0.0513 0.1988 0.03 Uiso 1 1 calc R
C81 C 0.58555(16) 0.04534(15) 0.1863(2) 0.0212(10) Uani 1 1 d .
C82 C 0.55931(15) 0.00714(14) 0.2655(2) 0.0193(9) Uani 1 1 d .
H82 H 0.5439 0.0324 0.2699 0.023 Uiso 1 1 calc R
C83 C 0.58240(16) 0.00663(15) 0.2230(2) 0.0220(10) Uani 1 1 d .
C84 C 0.60479(18) -0.03110(16) 0.2157(2) 0.0291(11) Uani 1 1 d .
H84 H 0.6208 -0.0315 0.188 0.035 Uiso 1 1 calc R
C85 C 0.6033(2) -0.06844(16) 0.2498(3) 0.0329(12) Uani 1 1 d .
H85 H 0.6175 -0.0941 0.2439 0.039 Uiso 1 1 calc R
C86 C 0.58080(18) -0.06743(15) 0.2923(2) 0.0274(11) Uani 1 1 d .
H86 H 0.5803 -0.0924 0.3154 0.033 Uiso 1 1 calc R
C87 C 0.55874(15) -0.02947(14) 0.3015(2) 0.0198(9) Uani 1 1 d .
C88 C 0.46262(15) -0.03018(14) 0.1505(2) 0.0189(9) Uani 1 1 d .
C89 C 0.46843(17) -0.06570(14) 0.1169(2) 0.0225(10) Uani 1 1 d .
H89 H 0.4608 -0.0946 0.1216 0.027 Uiso 1 1 calc R
C90 C 0.5014(2) -0.07493(16) 0.0301(2) 0.0321(12) Uani 1 1 d .
H90A H 0.4999 -0.0558 -0.0046 0.039 Uiso 1 1 calc R
H90B H 0.4794 -0.0987 0.0127 0.039 Uiso 1 1 calc R
C91 C 0.5506(2) -0.09313(16) 0.0602(3) 0.0334(12) Uani 1 1 d .
C92 C 0.5884(2) -0.07089(19) 0.0551(3) 0.0459(16) Uani 1 1 d .
H92 H 0.5836 -0.0451 0.0319 0.055 Uiso 1 1 calc R
C93 C 0.6341(3) -0.0876(2) 0.0853(4) 0.060(2) Uani 1 1 d .
H93 H 0.6596 -0.0726 0.0821 0.072 Uiso 1 1 calc R
C94 C 0.6414(3) -0.1254(2) 0.1192(4) 0.064(2) Uani 1 1 d .
H94 H 0.6717 -0.1362 0.1393 0.076 Uiso 1 1 calc R
C95 C 0.6036(3) -0.1473(2) 0.1236(4) 0.0592(19) Uani 1 1 d .
H95 H 0.6085 -0.1731 0.1466 0.071 Uiso 1 1 calc R
C96 C 0.5588(2) -0.13160(18) 0.0943(3) 0.0440(15) Uani 1 1 d .
H96 H 0.5335 -0.147 0.0975 0.053 Uiso 1 1 calc R
C100 C -0.1721(3) 0.3034(3) 0.2165(5) 0.083(3) Uiso 1 1 d D
C101 C -0.1241(3) 0.2895(3) 0.2153(5) 0.095(3) Uiso 1 1 d D
H10A H -0.1119 0.2655 0.244 0.143 Uiso 1 1 calc R
H10B H -0.1025 0.3136 0.2281 0.143 Uiso 1 1 calc R
H10C H -0.1278 0.2807 0.1732 0.143 Uiso 1 1 calc R
N1 N 0.17003(13) 0.07196(13) 0.42075(19) 0.0257(9) Uani 1 1 d .
N2 N 0.12667(13) 0.07429(12) 0.42094(18) 0.0230(9) Uani 1 1 d .
N3 N 0.10082(13) 0.04897(12) 0.37338(17) 0.0194(8) Uani 1 1 d .
N4 N 0.03380(14) -0.01925(12) 0.36330(17) 0.0219(8) Uani 1 1 d .
N5 N 0.07415(14) -0.03928(13) 0.39570(19) 0.0262(9) Uani 1 1 d .
N6 N -0.06614(16) -0.08158(13) 0.1168(2) 0.0324(10) Uani 1 1 d .
N7 N -0.07621(14) 0.02381(14) 0.41651(19) 0.0274(9) Uani 1 1 d .
N8 N -0.03313(14) 0.01922(13) 0.41589(18) 0.0250(9) Uani 1 1 d .
N9 N -0.03139(13) 0.04579(12) 0.37054(17) 0.0188(8) Uani 1 1 d .
N10 N 0.03279(12) 0.11214(12) 0.36861(16) 0.0175(8) Uani 1 1 d .
N11 N 0.01417(13) 0.12937(12) 0.40773(18) 0.0217(8) Uani 1 1 d .
N12 N 0.01874(14) 0.17225(13) 0.4041(2) 0.0268(9) Uani 1 1 d .
N13 N 0.44367(14) 0.19183(13) 0.0767(2) 0.0305(10) Uani 1 1 d .
N14 N 0.44138(14) 0.14860(12) 0.07539(19) 0.0253(9) Uani 1 1 d .
N15 N 0.47704(12) 0.13565(12) 0.12678(18) 0.0195(8) Uani 1 1 d .
N16 N 0.41147(13) 0.07050(11) 0.12166(17) 0.0179(8) Uani 1 1 d .
N17 N 0.38549(13) 0.04065(12) 0.08117(18) 0.0217(8) Uani 1 1 d .
N18 N 0.65783(13) 0.04637(13) 0.4201(2) 0.0257(9) Uani 1 1 d .
N19 N 0.61083(13) 0.09483(13) 0.13881(19) 0.0250(9) Uani 1 1 d .
N20 N 0.56446(13) 0.10106(12) 0.11936(18) 0.0223(8) Uani 1 1 d .
N21 N 0.54919(13) 0.07080(12) 0.14855(18) 0.0196(8) Uani 1 1 d .
N22 N 0.47933(12) 0.00476(12) 0.12758(16) 0.0167(8) Uani 1 1 d .
N23 N 0.49415(14) -0.00768(12) 0.08226(18) 0.0217(8) Uani 1 1 d .
N24 N 0.48721(14) -0.05043(12) 0.07612(19) 0.0233(9) Uani 1 1 d .
N100 N -0.2066(3) 0.3155(3) 0.2208(5) 0.113(3) Uiso 1 1 d D
F1 F 0.04110(19) 0.17602(15) 0.68167(19) 0.0805(14) Uani 1 1 d .
F2 F 0.02345(15) 0.14679(11) 0.58456(16) 0.0540(10) Uani 1 1 d .
F3 F 0.04372(16) 0.21841(12) 0.60195(19) 0.0617(11) Uani 1 1 d .
F4 F -0.02589(16) 0.19412(11) 0.6053(2) 0.0727(13) Uani 1 1 d .
F5 F 0.0197(2) 0.29204(16) 0.3852(3) 0.1032(19) Uani 1 1 d .
F6 F 0.0949(3) 0.2821(2) 0.4250(4) 0.161(3) Uani 1 1 d .
F7 F 0.06410(15) 0.33917(13) 0.4607(2) 0.0682(11) Uani 1 1 d .
F8 F 0.06649(19) 0.33938(13) 0.3635(3) 0.0874(16) Uani 1 1 d .
F9 F -0.23407(14) 0.11702(15) 0.4184(2) 0.0741(13) Uani 1 1 d .
F10 F -0.24409(14) 0.04967(13) 0.3792(2) 0.0682(12) Uani 1 1 d .
F11 F -0.17042(12) 0.07168(12) 0.44679(16) 0.0488(9) Uani 1 1 d .
F12 F -0.20201(12) 0.09855(13) 0.34761(17) 0.0523(9) Uani 1 1 d .
F13 F 0.76196(11) 0.48291(11) 0.38289(16) 0.0435(8) Uani 1 1 d .
F14 F 0.83481(10) 0.51079(11) 0.40001(15) 0.0403(7) Uani 1 1 d .
F15 F 0.78545(14) 0.49720(19) 0.30097(19) 0.0822(15) Uani 1 1 d .
F16 F 0.77019(13) 0.55262(12) 0.3556(3) 0.0743(14) Uani 1 1 d .
Pd01 Pd 0.480165(12) 0.070387(11) 0.134598(16) 0.01720(11) Uani 1 1 d .
Pd02 Pd 0.033074(12) 0.046695(11) 0.365887(16) 0.01829(11) Uani 1 1 d .
B1 B 0.0217(3) 0.1841(2) 0.6179(3) 0.0412(16) Uani 1 1 d .
B2 B 0.0636(4) 0.3120(2) 0.4128(6) 0.071(3) Uani 1 1 d .
B3 B -0.2124(3) 0.0857(3) 0.3983(4) 0.0519(19) Uani 1 1 d .
B4 B 0.7878(2) 0.5104(2) 0.3596(3) 0.0383(15) Uani 1 1 d .
O100 O 0 0.2676(7) 0.25 0.239(10) Uani 1 2 d S
H100 H -0.0272 0.2539 0.2522 0.286 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C6 C1 C2 120.4(6) . .
C6 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 C1 119.4(6) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.9(6) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.4(6) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 119.2(5) . .
C1 C6 C7 120.3(5) . .
C5 C6 C7 120.5(5) . .
N1 C7 C6 113.0(4) . .
N1 C7 H7A 109 . .
C6 C7 H7A 109 . .
N1 C7 H7B 109 . .
C6 C7 H7B 109 . .
H7A C7 H7B 107.8 . .
N1 C8 C9 105.7(4) . .
N1 C8 H8 127.2 . .
C9 C8 H8 127.2 . .
N3 C9 C8 106.1(4) . .
N3 C9 C11 125.8(4) . .
C8 C9 C11 128.1(4) . .
C15 C10 C11 121.3(4) . .
C15 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 119.1(4) . .
C10 C11 C9 123.6(4) . .
C12 C11 C9 117.3(4) . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.7(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 120.0(5) . .
C13 C14 H14 120 . .
C15 C14 H14 120 . .
C10 C15 C14 119.2(5) . .
C10 C15 C16 123.3(4) . .
C14 C15 C16 117.4(4) . .
N4 C16 C17 105.3(4) 2 .
N4 C16 C15 127.6(4) 2 .
C17 C16 C15 127.0(4) . .
N6 C17 C16 106.5(4) . .
N6 C17 H17 126.7 . .
C16 C17 H17 126.7 . .
N6 C18 C19 114.3(4) . .
N6 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
N6 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C24 C19 C20 119.1(6) . .
C24 C19 C18 120.0(6) . .
C20 C19 C18 120.8(6) . .
C21 C20 C19 118.9(7) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C22 C21 C20 121.5(7) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 118.8(7) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C24 C23 C22 121.2(7) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C19 120.5(7) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C30 C25 C26 119.1(8) . .
C30 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 120.3(7) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C28 C27 C26 119.5(8) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C29 120.5(9) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 121.1(7) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C25 119.4(7) . .
C29 C30 C31 120.3(5) . .
C25 C30 C31 120.2(7) . .
N7 C31 C30 113.1(4) . .
N7 C31 H31A 109 . .
C30 C31 H31A 109 . .
N7 C31 H31B 109 . .
C30 C31 H31B 109 . .
H31A C31 H31B 107.8 . .
N7 C32 C33 106.3(4) . .
N7 C32 H32 126.8 . .
C33 C32 H32 126.8 . .
N9 C33 C32 105.3(4) . .
N9 C33 C35 127.7(4) . .
C32 C33 C35 126.9(4) . .
C39 C34 C35 121.2(4) . .
C39 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 118.5(4) . .
C36 C35 C33 117.4(4) . .
C34 C35 C33 124.0(4) . .
C35 C36 C37 121.1(4) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C36 120.2(5) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 120.4(4) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 118.7(4) . .
C34 C39 C40 123.0(4) . 2
C38 C39 C40 118.3(4) . 2
N10 C40 C41 105.8(4) . .
N10 C40 C39 126.0(4) . 2
C41 C40 C39 128.1(4) . 2
N12 C41 C40 105.8(4) . .
N12 C41 H41 127.1 . .
C40 C41 H41 127.1 . .
N12 C42 C43 113.8(5) . .
N12 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
N12 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C48 C43 C44 119.6(6) . .
C48 C43 C42 120.2(5) . .
C44 C43 C42 120.1(5) . .
C45 C44 C43 120.0(6) . .
C45 C44 H44 120 . .
C43 C44 H44 120 . .
C44 C45 C46 119.6(6) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C47 C46 C45 120.6(6) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C46 C47 C48 120.2(6) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C43 C48 C47 120.0(5) . .
C43 C48 H48 120 . .
C47 C48 H48 120 . .
C50 C49 C54 120.3(5) . .
C50 C49 H49 119.9 . .
C54 C49 H49 119.9 . .
C51 C50 C49 118.9(6) . .
C51 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C50 C51 C52 120.0(6) . .
C50 C51 H51 120 . .
C52 C51 H51 120 . .
C53 C52 C51 121.0(6) . .
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C52 C53 C54 120.1(6) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C53 C54 C49 119.7(5) . .
C53 C54 C55 120.1(5) . .
C49 C54 C55 120.2(5) . .
N13 C55 C54 110.8(4) . .
N13 C55 H55A 109.5 . .
C54 C55 H55A 109.5 . .
N13 C55 H55B 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
N13 C56 C57 106.1(4) . .
N13 C56 H56 127 . .
C57 C56 H56 127 . .
N15 C57 C56 105.6(4) . .
N15 C57 C59 126.4(4) . .
C56 C57 C59 127.9(4) . .
C59 C58 C63 121.6(4) . .
C59 C58 H58 119.2 . .
C63 C58 H58 119.2 . .
C58 C59 C60 118.7(4) . .
C58 C59 C57 123.8(4) . .
C60 C59 C57 117.6(4) . .
C61 C60 C59 120.1(5) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C62 C61 C60 120.5(5) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
C61 C62 C63 120.9(5) . .
C61 C62 H62 119.6 . .
C63 C62 H62 119.6 . .
C62 C63 C58 118.3(4) . .
C62 C63 C64 118.0(4) . .
C58 C63 C64 123.6(4) . .
N16 C64 C65 105.8(4) 2_655 .
N16 C64 C63 127.6(4) 2_655 .
C65 C64 C63 126.5(4) . .
N18 C65 C64 105.8(4) . .
N18 C65 H65 127.1 . .
C64 C65 H65 127.1 . .
N18 C66 C67 112.1(4) . .
N18 C66 H66A 109.2 . .
C67 C66 H66A 109.2 . .
N18 C66 H66B 109.2 . .
C67 C66 H66B 109.2 . .
H66A C66 H66B 107.9 . .
C72 C67 C68 119.5(5) . .
C72 C67 C66 120.9(5) . .
C68 C67 C66 119.5(5) . .
C69 C68 C67 119.8(5) . .
C69 C68 H68 120.1 . .
C67 C68 H68 120.1 . .
C70 C69 C68 120.1(5) . .
C70 C69 H69 119.9 . .
C68 C69 H69 119.9 . .
C69 C70 C71 120.6(5) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C70 C71 C72 119.6(5) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
C67 C72 C71 120.4(5) . .
C67 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C74 C73 C78 121.3(7) . .
C74 C73 H73 119.4 . .
C78 C73 H73 119.4 . .
C75 C74 C73 120.1(7) . .
C75 C74 H74 119.9 . .
C73 C74 H74 119.9 . .
C74 C75 C76 119.9(7) . .
C74 C75 H75 120 . .
C76 C75 H75 120 . .
C77 C76 C75 119.9(7) . .
C77 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
C76 C77 C78 120.3(7) . .
C76 C77 H77 119.8 . .
C78 C77 H77 119.8 . .
C77 C78 C73 118.5(6) . .
C77 C78 C79 121.0(5) . .
C73 C78 C79 120.5(5) . .
N19 C79 C78 114.0(4) . .
N19 C79 H79A 108.7 . .
C78 C79 H79A 108.7 . .
N19 C79 H79B 108.7 . .
C78 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
N19 C80 C81 105.7(4) . .
N19 C80 H80 127.1 . .
C81 C80 H80 127.1 . .
N21 C81 C80 105.7(4) . .
N21 C81 C83 127.2(4) . .
C80 C81 C83 126.9(4) . .
C83 C82 C87 121.2(4) . .
C83 C82 H82 119.4 . .
C87 C82 H82 119.4 . .
C84 C83 C82 119.6(4) . .
C84 C83 C81 117.7(4) . .
C82 C83 C81 122.7(4) . .
C83 C84 C85 119.9(5) . .
C83 C84 H84 120 . .
C85 C84 H84 120 . .
C86 C85 C84 120.0(5) . .
C86 C85 H85 120 . .
C84 C85 H85 120 . .
C85 C86 C87 121.1(4) . .
C85 C86 H86 119.5 . .
C87 C86 H86 119.5 . .
C82 C87 C86 118.1(4) . .
C82 C87 C88 123.8(4) . 2_655
C86 C87 C88 118.1(4) . 2_655
N22 C88 C89 105.3(4) . .
N22 C88 C87 127.2(4) . 2_655
C89 C88 C87 127.5(4) . 2_655
N24 C89 C88 106.5(4) . .
N24 C89 H89 126.8 . .
C88 C89 H89 126.8 . .
N24 C90 C91 111.7(4) . .
N24 C90 H90A 109.3 . .
C91 C90 H90A 109.3 . .
N24 C90 H90B 109.3 . .
C91 C90 H90B 109.3 . .
H90A C90 H90B 107.9 . .
C92 C91 C96 119.0(6) . .
C92 C91 C90 120.2(5) . .
C96 C91 C90 120.7(5) . .
C91 C92 C93 119.4(6) . .
C91 C92 H92 120.3 . .
C93 C92 H92 120.3 . .
C94 C93 C92 120.7(6) . .
C94 C93 H93 119.7 . .
C92 C93 H93 119.7 . .
C93 C94 C95 119.4(7) . .
C93 C94 H94 120.3 . .
C95 C94 H94 120.3 . .
C94 C95 C96 120.8(7) . .
C94 C95 H95 119.6 . .
C96 C95 H95 119.6 . .
C95 C96 C91 120.7(6) . .
C95 C96 H96 119.6 . .
C91 C96 H96 119.6 . .
N100 C100 C101 175.7(11) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N2 N1 C8 111.9(4) . .
N2 N1 C7 119.0(4) . .
C8 N1 C7 129.1(4) . .
N3 N2 N1 105.1(4) . .
N2 N3 C9 111.2(4) . .
N2 N3 Pd02 111.9(3) . .
C9 N3 Pd02 136.9(3) . .
N5 N4 C16 110.9(4) . 2
N5 N4 Pd02 117.6(3) . .
C16 N4 Pd02 131.4(3) 2 .
N6 N5 N4 105.7(4) 2 .
N5 N6 C17 111.5(4) 2 .
N5 N6 C18 120.0(4) 2 .
C17 N6 C18 128.5(4) . .
N8 N7 C32 111.9(4) . .
N8 N7 C31 119.4(4) . .
C32 N7 C31 128.7(4) . .
N9 N8 N7 105.5(4) . .
N8 N9 C33 110.9(4) . .
N8 N9 Pd02 111.7(3) . .
C33 N9 Pd02 137.1(3) . .
N11 N10 C40 110.8(4) . .
N11 N10 Pd02 115.2(3) . .
C40 N10 Pd02 133.9(3) . .
N12 N11 N10 105.7(4) . .
N11 N12 C41 111.9(4) . .
N11 N12 C42 119.3(4) . .
C41 N12 C42 128.8(4) . .
N14 N13 C56 112.0(4) . .
N14 N13 C55 118.7(4) . .
C56 N13 C55 129.4(4) . .
N13 N14 N15 105.0(4) . .
N14 N15 C57 111.4(4) . .
N14 N15 Pd01 111.8(3) . .
C57 N15 Pd01 136.8(3) . .
N17 N16 C64 111.1(4) . 2_655
N17 N16 Pd01 115.1(3) . .
C64 N16 Pd01 133.8(3) 2_655 .
N18 N17 N16 105.1(4) 2_655 .
N17 N18 C65 112.1(4) 2_655 .
N17 N18 C66 119.2(4) 2_655 .
C65 N18 C66 128.6(4) . .
N20 N19 C80 112.3(4) . .
N20 N19 C79 119.2(4) . .
C80 N19 C79 128.4(4) . .
N21 N20 N19 105.3(4) . .
N20 N21 C81 111.0(4) . .
N20 N21 Pd01 118.0(3) . .
C81 N21 Pd01 130.9(3) . .
N23 N22 C88 110.7(4) . .
N23 N22 Pd01 110.5(3) . .
C88 N22 Pd01 138.1(3) . .
N24 N23 N22 106.2(3) . .
N23 N24 C89 111.4(4) . .
N23 N24 C90 119.9(4) . .
C89 N24 C90 128.7(4) . .
N15 Pd01 N16 88.42(14) . .
N15 Pd01 N21 91.17(14) . .
N16 Pd01 N21 179.25(16) . .
N15 Pd01 N22 171.06(15) . .
N16 Pd01 N22 90.47(14) . .
N21 Pd01 N22 90.03(14) . .
N10 Pd02 N9 89.81(14) . .
N10 Pd02 N3 88.79(14) . .
N9 Pd02 N3 172.60(15) . .
N10 Pd02 N4 179.64(15) . .
N9 Pd02 N4 90.53(15) . .
N3 Pd02 N4 90.86(15) . .
F3 B1 F1 110.9(6) . .
F3 B1 F2 111.7(5) . .
F1 B1 F2 109.9(5) . .
F3 B1 F4 110.5(5) . .
F1 B1 F4 105.3(6) . .
F2 B1 F4 108.4(5) . .
F6 B2 F7 118.5(10) . .
F6 B2 F5 107.5(7) . .
F7 B2 F5 110.5(6) . .
F6 B2 F8 109.4(7) . .
F7 B2 F8 106.4(5) . .
F5 B2 F8 103.5(8) . .
F9 B3 F12 112.5(6) . .
F9 B3 F11 111.9(7) . .
F12 B3 F11 108.6(5) . .
F9 B3 F10 107.0(6) . .
F12 B3 F10 108.1(6) . .
F11 B3 F10 108.6(6) . .
F15 B4 F13 111.2(5) . .
F15 B4 F14 108.4(5) . .
F13 B4 F14 110.4(5) . .
F15 B4 F16 109.4(6) . .
F13 B4 F16 109.1(5) . .
F14 B4 F16 108.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.379(7) .
C1 C2 1.388(9) .
C1 H1 0.93 .
C2 C3 1.379(10) .
C2 H2 0.93 .
C3 C4 1.362(10) .
C3 H3 0.93 .
C4 C5 1.381(9) .
C4 H4 0.93 .
C5 C6 1.388(8) .
C5 H5 0.93 .
C6 C7 1.499(7) .
C7 N1 1.487(6) .
C7 H7A 0.97 .
C7 H7B 0.97 .
C8 N1 1.351(6) .
C8 C9 1.365(7) .
C8 H8 0.93 .
C9 N3 1.361(6) .
C9 C11 1.471(7) .
C10 C15 1.384(7) .
C10 C11 1.389(7) .
C10 H10 0.93 .
C11 C12 1.403(7) .
C12 C13 1.391(7) .
C12 H12 0.93 .
C13 C14 1.379(8) .
C13 H13 0.93 .
C14 C15 1.401(7) .
C14 H14 0.93 .
C15 C16 1.467(7) .
C16 N4 1.371(6) 2
C16 C17 1.375(7) .
C17 N6 1.344(7) .
C17 H17 0.93 .
C18 N6 1.483(6) .
C18 C19 1.503(8) .
C18 H18A 0.97 .
C18 H18B 0.97 .
C19 C24 1.397(9) .
C19 C20 1.402(8) .
C20 C21 1.397(10) .
C20 H20 0.93 .
C21 C22 1.383(11) .
C21 H21 0.93 .
C22 C23 1.378(11) .
C22 H22 0.93 .
C23 C24 1.372(10) .
C23 H23 0.93 .
C24 H24 0.93 .
C25 C30 1.396(9) .
C25 C26 1.401(12) .
C25 H25 0.93 .
C26 C27 1.390(13) .
C26 H26 0.93 .
C27 C28 1.361(12) .
C27 H27 0.93 .
C28 C29 1.385(10) .
C28 H28 0.93 .
C29 C30 1.368(10) .
C29 H29 0.93 .
C30 C31 1.519(9) .
C31 N7 1.475(6) .
C31 H31A 0.97 .
C31 H31B 0.97 .
C32 N7 1.343(6) .
C32 C33 1.375(7) .
C32 H32 0.93 .
C33 N9 1.373(6) .
C33 C35 1.475(7) .
C34 C39 1.395(6) .
C34 C35 1.398(6) .
C34 H34 0.93 .
C35 C36 1.381(7) .
C36 C37 1.385(7) .
C36 H36 0.93 .
C37 C38 1.377(7) .
C37 H37 0.93 .
C38 C39 1.398(7) .
C38 H38 0.93 .
C39 C40 1.469(7) 2
C40 N10 1.362(6) .
C40 C41 1.381(6) .
C40 C39 1.469(7) 2
C41 N12 1.343(6) .
C41 H41 0.93 .
C42 N12 1.479(6) .
C42 C43 1.477(8) .
C42 H42A 0.97 .
C42 H42B 0.97 .
C43 C48 1.337(8) .
C43 C44 1.402(8) .
C44 C45 1.393(9) .
C44 H44 0.93 .
C45 C46 1.402(9) .
C45 H45 0.93 .
C46 C47 1.314(9) .
C46 H46 0.93 .
C47 C48 1.456(9) .
C47 H47 0.93 .
C48 H48 0.93 .
C49 C50 1.389(8) .
C49 C54 1.396(7) .
C49 H49 0.93 .
C50 C51 1.384(9) .
C50 H50 0.93 .
C51 C52 1.387(9) .
C51 H51 0.93 .
C52 C53 1.356(9) .
C52 H52 0.93 .
C53 C54 1.377(8) .
C53 H53 0.93 .
C54 C55 1.506(8) .
C55 N13 1.478(6) .
C55 H55A 0.97 .
C55 H55B 0.97 .
C56 N13 1.342(6) .
C56 C57 1.371(7) .
C56 H56 0.93 .
C57 N15 1.358(6) .
C57 C59 1.473(6) .
C58 C59 1.391(6) .
C58 C63 1.392(6) .
C58 H58 0.93 .
C59 C60 1.400(7) .
C60 C61 1.379(7) .
C60 H60 0.93 .
C61 C62 1.379(7) .
C61 H61 0.93 .
C62 C63 1.392(7) .
C62 H62 0.93 .
C63 C64 1.472(7) .
C64 N16 1.358(6) 2_655
C64 C65 1.371(7) .
C65 N18 1.343(6) .
C65 H65 0.93 .
C66 N18 1.483(6) .
C66 C67 1.506(7) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C67 C72 1.380(8) .
C67 C68 1.395(8) .
C68 C69 1.380(8) .
C68 H68 0.93 .
C69 C70 1.373(8) .
C69 H69 0.93 .
C70 C71 1.376(8) .
C70 H70 0.93 .
C71 C72 1.385(8) .
C71 H71 0.93 .
C72 H72 0.93 .
C73 C74 1.374(9) .
C73 C78 1.391(8) .
C73 H73 0.93 .
C74 C75 1.365(11) .
C74 H74 0.93 .
C75 C76 1.397(11) .
C75 H75 0.93 .
C76 C77 1.383(9) .
C76 H76 0.93 .
C77 C78 1.390(8) .
C77 H77 0.93 .
C78 C79 1.497(7) .
C79 N19 1.482(6) .
C79 H79A 0.97 .
C79 H79B 0.97 .
C80 N19 1.336(6) .
C80 C81 1.376(7) .
C80 H80 0.93 .
C81 N21 1.369(6) .
C81 C83 1.473(7) .
C82 C83 1.389(6) .
C82 C87 1.392(6) .
C82 H82 0.93 .
C83 C84 1.384(7) .
C84 C85 1.392(7) .
C84 H84 0.93 .
C85 C86 1.378(7) .
C85 H85 0.93 .
C86 C87 1.397(7) .
C86 H86 0.93 .
C87 C88 1.463(6) 2_655
C88 N22 1.369(6) .
C88 C89 1.378(7) .
C88 C87 1.463(6) 2_655
C89 N24 1.342(6) .
C89 H89 0.93 .
C90 N24 1.476(6) .
C90 C91 1.511(8) .
C90 H90A 0.97 .
C90 H90B 0.97 .
C91 C92 1.381(8) .
C91 C96 1.381(8) .
C92 C93 1.403(10) .
C92 H92 0.93 .
C93 C94 1.363(10) .
C93 H93 0.93 .
C94 C95 1.369(10) .
C94 H94 0.93 .
C95 C96 1.369(9) .
C95 H95 0.93 .
C96 H96 0.93 .
C100 N100 1.154(8) .
C100 C101 1.539(8) .
C101 H10A 0.96 .
C101 H10B 0.96 .
C101 H10C 0.96 .
N1 N2 1.329(6) .
N2 N3 1.327(5) .
N3 Pd02 2.015(4) .
N4 N5 1.329(5) .
N4 C16 1.371(6) 2
N4 Pd02 2.021(4) .
N5 N6 1.330(6) 2
N6 N5 1.330(6) 2
N7 N8 1.329(6) .
N8 N9 1.329(5) .
N9 Pd02 2.012(4) .
N10 N11 1.329(5) .
N10 Pd02 2.005(4) .
N11 N12 1.326(6) .
N13 N14 1.326(6) .
N14 N15 1.328(5) .
N15 Pd01 2.005(4) .
N16 N17 1.331(5) .
N16 C64 1.358(6) 2_655
N16 Pd01 2.009(4) .
N17 N18 1.325(6) 2_655
N18 N17 1.325(6) 2_655
N19 N20 1.333(5) .
N20 N21 1.321(5) .
N21 Pd01 2.014(4) .
N22 N23 1.325(5) .
N22 Pd01 2.015(4) .
N23 N24 1.325(5) .
F1 B1 1.370(8) .
F2 B1 1.382(7) .
F3 B1 1.366(8) .
F4 B1 1.409(8) .
F5 B2 1.394(11) .
F6 B2 1.279(10) .
F7 B2 1.365(10) .
F8 B2 1.428(10) .
F9 B3 1.338(9) .
F10 B3 1.427(9) .
F11 B3 1.413(9) .
F12 B3 1.361(9) .
F13 B4 1.386(7) .
F14 B4 1.389(7) .
F15 B4 1.367(8) .
F16 B4 1.391(8) .
O100 H100 0.9483 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161798
