#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110155.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_4110155
loop_
_publ_author_name
'Víctor Blanco'
'Marcos Chas'
'Dolores Abella'
'Carlos Peinador'
'José M. Quintela'
_publ_section_title
;
 Molecular Catenation via Metal-Directed Self-Assembly and
 π-Donor/π-Acceptor Interactions: Efficient One-Pot Synthesis,
 Characterization, and Crystal Structures of [3]Catenanes Based on Pd or
 Pt Dinuclear Metallocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13986
_journal_paper_doi               10.1021/ja074721a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C112.5 H136.25 F36 N12 O26 P6 Pd1.5 S0'
_chemical_formula_weight         3102.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   37.8491(10)
_cell_length_b                   37.8491(10)
_cell_length_c                   33.4157(17)
_cell_measurement_reflns_used    18694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.913
_cell_measurement_theta_min      4.643
_cell_volume                     41456(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2073
_diffrn_reflns_av_sigmaI/netI    0.1798
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            171843
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.8899
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             19035
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         22653
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.339
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                9609
_reflns_number_total             22653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074721asi20070713_011142.cif
_cod_data_source_block           0700008s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Rombohedric' was replaced with
'rhombohedral' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C112.50 H136.25 F36 N12 O26 P6 Pd1.50 S0'
_cod_database_code               4110155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N7 N 0.8392(2) 0.9826(2) 0.5234(2) 0.0707(18) Uani 1 1 d . . .
C77 C 0.8262(2) 0.9712(2) 0.5549(2) 0.0532(18) Uani 1 1 d . . .
C76 C 0.8090(3) 0.9568(3) 0.5949(3) 0.084(3) Uani 1 1 d . . .
N8 N 0.8210(11) 0.232(2) 0.2723(5) 0.72(5) Uani 1 1 d . . .
C78 C 0.8358(7) 0.1863(3) 0.2604(5) 0.206(11) Uani 1 1 d . . .
C79 C 0.9021(12) 0.2191(10) 0.2364(6) 0.34(2) Uani 1 1 d . . .
O17 O 0.6667 0.3333 0.2213(7) 0.192(8) Uani 1 3 d S . .
O18 O 0.7274(7) 0.1029(7) 0.4555(9) 0.431(19) Uani 1 1 d . . .
Pd1 Pd 0.621925(13) 0.113467(13) 0.208796(12) 0.03155(14) Uani 1 1 d . . .
N1 N 0.59639(15) 0.12613(14) 0.16158(13) 0.0330(10) Uani 1 1 d . . .
N2 N 0.49876(13) 0.15164(13) -0.00664(12) 0.0272(10) Uani 1 1 d . . .
N3 N 0.46283(15) 0.11858(13) -0.06807(13) 0.0351(11) Uani 1 1 d . . .
N4 N 0.60662(14) 0.06010(14) 0.18101(13) 0.0326(10) Uani 1 1 d . . .
N5 N 0.6385(2) 0.16555(16) 0.23890(15) 0.0574(16) Uani 1 1 d . . .
H5A H 0.6563 0.1873 0.2234 0.069 Uiso 1 1 calc R . .
H5B H 0.6157 0.1679 0.2433 0.069 Uiso 1 1 calc R . .
N6 N 0.64732(18) 0.10240(17) 0.25610(16) 0.0564(15) Uani 1 1 d . . .
H6A H 0.6277 0.0797 0.2693 0.068 Uiso 1 1 calc R . .
H6B H 0.6669 0.0967 0.2473 0.068 Uiso 1 1 calc R . .
C1 C 0.61806(18) 0.14771(18) 0.13023(17) 0.0372(13) Uani 1 1 d . . .
H1 H 0.6469 0.1593 0.1310 0.045 Uiso 1 1 calc R . .
C2 C 0.60063(18) 0.15405(18) 0.09640(16) 0.0359(13) Uani 1 1 d . . .
H2 H 0.6174 0.1696 0.0747 0.043 Uiso 1 1 calc R . .
C3 C 0.55905(17) 0.13782(16) 0.09427(14) 0.0296(12) Uani 1 1 d . . .
C4 C 0.53610(19) 0.11452(19) 0.12698(17) 0.0433(15) Uani 1 1 d . . .
H4 H 0.5072 0.1022 0.1269 0.052 Uiso 1 1 calc R . .
C5 C 0.55597(19) 0.10956(19) 0.15968(17) 0.0445(16) Uani 1 1 d . . .
H5 H 0.5400 0.0936 0.1816 0.053 Uiso 1 1 calc R . .
C6 C 0.53894(18) 0.16424(17) -0.00916(16) 0.0362(13) Uani 1 1 d . . .
H6 H 0.5532 0.1761 -0.0333 0.043 Uiso 1 1 calc R . .
C7 C 0.55932(18) 0.16009(17) 0.02263(16) 0.0367(13) Uani 1 1 d . . .
H7 H 0.5874 0.1683 0.0202 0.044 Uiso 1 1 calc R . .
C8 C 0.53856(16) 0.14356(15) 0.05902(15) 0.0287(11) Uani 1 1 d . . .
C9 C 0.49800(17) 0.13305(17) 0.06075(16) 0.0333(13) Uani 1 1 d . . .
H9 H 0.4835 0.1232 0.0852 0.040 Uiso 1 1 calc R . .
C10 C 0.47819(17) 0.13649(16) 0.02797(15) 0.0319(12) Uani 1 1 d . . .
H10 H 0.4501 0.1282 0.0296 0.038 Uiso 1 1 calc R . .
C11 C 0.47680(18) 0.15476(16) -0.04167(15) 0.0336(13) Uani 1 1 d . . .
H11A H 0.4950 0.1798 -0.0569 0.040 Uiso 1 1 calc R . .
H11B H 0.4530 0.1567 -0.0326 0.040 Uiso 1 1 calc R . .
C12 C 0.57206(18) 0.02553(17) 0.19113(17) 0.0387(14) Uani 1 1 d . . .
H12 H 0.5563 0.0263 0.2129 0.046 Uiso 1 1 calc R . .
C13 C 0.55876(17) -0.01076(17) 0.17120(16) 0.0362(13) Uani 1 1 d . . .
H13 H 0.5344 -0.0344 0.1794 0.043 Uiso 1 1 calc R . .
C14 C 0.58072(16) -0.01267(16) 0.13956(16) 0.0304(12) Uani 1 1 d . . .
C15 C 0.61673(19) 0.02315(18) 0.13035(19) 0.0448(15) Uani 1 1 d . . .
H15 H 0.6333 0.0231 0.1090 0.054 Uiso 1 1 calc R . .
C16 C 0.62868(19) 0.05796(18) 0.15105(19) 0.0428(15) Uani 1 1 d . . .
H16 H 0.6536 0.0817 0.1440 0.051 Uiso 1 1 calc R . .
C17 C 0.5233(2) -0.1216(2) 0.1045(2) 0.0562(19) Uani 1 1 d . . .
H17 H 0.5032 -0.1474 0.1145 0.067 Uiso 1 1 calc R . .
C18 C 0.5809(4) -0.0494(3) 0.0798(3) 0.202(9) Uani 1 1 d . . .
H18 H 0.6023 -0.0245 0.0694 0.243 Uiso 1 1 calc R . .
C19 C 0.56631(17) -0.05025(17) 0.11561(15) 0.0334(13) Uani 1 1 d . . .
C20 C 0.5373(2) -0.0880(2) 0.1281(2) 0.065(2) Uani 1 1 d . . .
H20 H 0.5264 -0.0910 0.1543 0.078 Uiso 1 1 calc R . .
C21 C 0.5651(5) -0.0850(3) 0.0570(3) 0.209(10) Uani 1 1 d . . .
H21 H 0.5765 -0.0832 0.0313 0.251 Uiso 1 1 calc R . .
C48 C 0.6656(3) 0.1360(2) 0.2837(2) 0.065(2) Uani 1 1 d . . .
H48A H 0.6559 0.1256 0.3111 0.078 Uiso 1 1 calc R . .
H48B H 0.6956 0.1476 0.2833 0.078 Uiso 1 1 calc R . .
C49 C 0.6567(3) 0.1674(3) 0.2752(3) 0.092(3) Uani 1 1 d . . .
H49A H 0.6388 0.1675 0.2967 0.110 Uiso 1 1 calc R . .
H49B H 0.6826 0.1938 0.2766 0.110 Uiso 1 1 calc R . .
C50 C 0.58477(19) 0.21113(18) 0.17634(17) 0.0392(14) Uani 1 1 d . . .
C51 C 0.55523(19) 0.20870(19) 0.15117(19) 0.0444(15) Uani 1 1 d . . .
H51 H 0.5273 0.1912 0.1575 0.053 Uiso 1 1 calc R . .
C52 C 0.5661(2) 0.23196(19) 0.11584(19) 0.0444(15) Uani 1 1 d . . .
H52 H 0.5454 0.2301 0.0983 0.053 Uiso 1 1 calc R . .
C53 C 0.6054(2) 0.25664(18) 0.10691(19) 0.0454(16) Uani 1 1 d . . .
H53 H 0.6124 0.2722 0.0830 0.054 Uiso 1 1 calc R . .
C54 C 0.63637(19) 0.25992(18) 0.1322(2) 0.0452(15) Uani 1 1 d . . .
H54 H 0.6641 0.2781 0.1256 0.054 Uiso 1 1 calc R . .
C55 C 0.62654(18) 0.23666(18) 0.16674(18) 0.0395(14) Uani 1 1 d . . .
O9 O 0.57790(13) 0.18891(13) 0.21113(13) 0.0499(11) Uani 1 1 d . . .
C56 C 0.5357(2) 0.1669(3) 0.2250(2) 0.069(2) Uani 1 1 d . . .
H56A H 0.5183 0.1459 0.2052 0.083 Uiso 1 1 calc R . .
H56B H 0.5252 0.1859 0.2286 0.083 Uiso 1 1 calc R . .
C57 C 0.5353(3) 0.1470(3) 0.2645(2) 0.076(2) Uani 1 1 d . . .
H57A H 0.5577 0.1671 0.2816 0.091 Uiso 1 1 calc R . .
H57B H 0.5092 0.1389 0.2785 0.091 Uiso 1 1 calc R . .
O10 O 0.53959(15) 0.11235(17) 0.25951(14) 0.0671(14) Uani 1 1 d . . .
C58 C 0.5269(3) 0.0877(3) 0.2944(3) 0.087(3) Uani 1 1 d . . .
H58A H 0.5001 0.0835 0.3032 0.104 Uiso 1 1 calc R . .
H58B H 0.5468 0.1018 0.3162 0.104 Uiso 1 1 calc R . .
C59 C 0.5236(3) 0.0474(3) 0.2865(3) 0.098(3) Uani 1 1 d . . .
H59A H 0.5026 0.0268 0.3045 0.118 Uiso 1 1 calc R . .
H59B H 0.5142 0.0392 0.2586 0.118 Uiso 1 1 calc R . .
O11 O 0.56208(17) 0.04708(19) 0.2921(2) 0.100(2) Uani 1 1 d . . .
C60 C 0.5560(4) 0.0031(3) 0.2987(3) 0.114(4) Uani 1 1 d . . .
H60A H 0.5349 -0.0115 0.3194 0.136 Uiso 1 1 calc R . .
H60B H 0.5464 -0.0127 0.2735 0.136 Uiso 1 1 calc R . .
C61 C 0.5907(4) 0.0055(4) 0.3101(4) 0.122(4) Uani 1 1 d . . .
H61A H 0.5857 -0.0212 0.3201 0.147 Uiso 1 1 calc R . .
H61B H 0.6038 0.0260 0.3315 0.147 Uiso 1 1 calc R . .
O12 O 0.61541(18) 0.01702(15) 0.27575(16) 0.0770(17) Uani 1 1 d . . .
C64 C 0.6163(2) -0.01095(19) 0.2509(2) 0.0509(17) Uani 1 1 d . . .
C65 C 0.5887(2) -0.0518(2) 0.2512(2) 0.062(2) Uani 1 1 d . . .
H65 H 0.5669 -0.0628 0.2700 0.074 Uiso 1 1 calc R . .
C66 C 0.5930(2) -0.0771(2) 0.2239(2) 0.063(2) Uani 1 1 d . . .
H66 H 0.5737 -0.1055 0.2237 0.075 Uiso 1 1 calc R . .
C67 C 0.6243(2) -0.0619(2) 0.1975(2) 0.0559(19) Uani 1 1 d . . .
H67 H 0.6266 -0.0795 0.1788 0.067 Uiso 1 1 calc R . .
C68 C 0.6537(2) -0.0197(2) 0.1977(2) 0.0592(19) Uani 1 1 d . . .
H68 H 0.6762 -0.0091 0.1797 0.071 Uiso 1 1 calc R . .
C69 C 0.6493(2) 0.00533(19) 0.2238(2) 0.0472(17) Uani 1 1 d . . .
O13 O 0.67497(13) 0.04672(12) 0.22671(14) 0.0507(12) Uani 1 1 d . . .
C70 C 0.7116(2) 0.0633(2) 0.2029(3) 0.079(3) Uani 1 1 d . . .
H70A H 0.7044 0.0587 0.1741 0.095 Uiso 1 1 calc R . .
H70B H 0.7272 0.0495 0.2097 0.095 Uiso 1 1 calc R . .
C71 C 0.7368(2) 0.1076(2) 0.2109(3) 0.082(3) Uani 1 1 d . . .
H71A H 0.7381 0.1125 0.2401 0.099 Uiso 1 1 calc R . .
H71B H 0.7649 0.1176 0.2012 0.099 Uiso 1 1 calc R . .
O14 O 0.71995(13) 0.12939(14) 0.19151(17) 0.0662(14) Uani 1 1 d . . .
C72 C 0.7494(2) 0.1718(2) 0.1867(3) 0.081(3) Uani 1 1 d . . .
H72A H 0.7753 0.1746 0.1765 0.097 Uiso 1 1 calc R . .
H72B H 0.7551 0.1856 0.2130 0.097 Uiso 1 1 calc R . .
C73 C 0.7347(2) 0.1923(2) 0.1582(2) 0.062(2) Uani 1 1 d . . .
H73A H 0.7584 0.2164 0.1462 0.074 Uiso 1 1 calc R . .
H73B H 0.7190 0.1732 0.1363 0.074 Uiso 1 1 calc R . .
O15 O 0.70911(13) 0.20488(13) 0.17874(14) 0.0545(12) Uani 1 1 d . . .
C74 C 0.7132(2) 0.2410(2) 0.1603(3) 0.064(2) Uani 1 1 d . . .
H74A H 0.6983 0.2339 0.1346 0.077 Uiso 1 1 calc R . .
H74B H 0.7423 0.2605 0.1549 0.077 Uiso 1 1 calc R . .
C75 C 0.6965(2) 0.2601(2) 0.1870(2) 0.0599(19) Uani 1 1 d . . .
H75A H 0.7106 0.2656 0.2132 0.072 Uiso 1 1 calc R . .
H75B H 0.7027 0.2867 0.1755 0.072 Uiso 1 1 calc R . .
O16 O 0.65311(13) 0.23583(13) 0.19354(14) 0.0499(11) Uani 1 1 d . . .
F19 F 0.03182(9) 0.03687(9) 0.52757(9) 0.0376(8) Uani 1 1 d . . .
P4 P 0.0000 0.0000 0.5000 0.0268(7) Uani 1 6 d S . .
F1 F 0.88316(16) 0.13371(14) 0.47149(19) 0.108(2) Uani 1 1 d . . .
F2 F 0.79702(17) 0.07623(19) 0.43349(18) 0.1112(19) Uani 1 1 d . . .
F3 F 0.8259(2) 0.13719(18) 0.4605(2) 0.124(2) Uani 1 1 d . . .
F4 F 0.85434(16) 0.07385(16) 0.4439(2) 0.119(2) Uani 1 1 d . . .
F5 F 0.8229(2) 0.0851(3) 0.49338(18) 0.142(3) Uani 1 1 d . . .
F6 F 0.8546(3) 0.1248(3) 0.4115(2) 0.203(5) Uani 1 1 d . . .
P1 P 0.84069(6) 0.10553(5) 0.45233(5) 0.0470(4) Uani 1 1 d . . .
F7 F 0.6018(2) 0.10907(19) 0.48429(17) 0.123(2) Uani 1 1 d . . .
F8 F 0.6368(2) 0.08140(15) 0.55695(17) 0.129(3) Uani 1 1 d . . .
F9 F 0.5734(2) 0.06368(18) 0.5352(2) 0.142(3) Uani 1 1 d . . .
F10 F 0.66424(17) 0.12563(15) 0.50767(19) 0.1077(19) Uani 1 1 d . . .
F11 F 0.61920(13) 0.12954(12) 0.54726(13) 0.0714(12) Uani 1 1 d . . .
F12 F 0.6194(2) 0.06008(17) 0.49187(19) 0.137(3) Uani 1 1 d . . .
P2 P 0.61858(8) 0.09449(7) 0.52097(7) 0.0788(7) Uani 1 1 d . . .
F13 F 0.2021(2) 0.95656(17) 0.2738(2) 0.136(2) Uani 1 1 d . . .
F14 F 0.23768(16) 1.04102(14) 0.32329(15) 0.0883(15) Uani 1 1 d . . .
F15 F 0.1751(2) 0.9886(3) 0.3118(2) 0.157(3) Uani 1 1 d . . .
F16 F 0.2130(3) 1.01915(18) 0.26196(18) 0.187(4) Uani 1 1 d . . .
F17 F 0.2204(3) 0.9764(2) 0.3382(2) 0.179(4) Uani 1 1 d . . .
F18 F 0.2630(2) 1.0057(3) 0.2899(4) 0.277(8) Uani 1 1 d . . .
P3 P 0.21827(10) 0.99961(8) 0.29940(7) 0.0906(9) Uani 1 1 d . . .
C24 C 0.70090(19) 0.9076(2) 0.2905(2) 0.058(2) Uani 1 1 d . B .
C25 C 0.71304(18) 0.8819(2) 0.30640(18) 0.0428(15) Uani 1 1 d . . .
C26 C 0.7087(2) 0.8490(3) 0.2843(2) 0.067(2) Uani 1 1 d . . .
H26 H 0.7172 0.8310 0.2946 0.080 Uiso 1 1 calc R . .
C27 C 0.6910(3) 0.8433(4) 0.2453(3) 0.113(5) Uani 1 1 d . . .
H27 H 0.6876 0.8207 0.2299 0.136 Uiso 1 1 calc R . .
C28 C 0.6794(4) 0.8668(6) 0.2299(4) 0.151(8) Uani 1 1 d . . .
H28 H 0.6679 0.8617 0.2038 0.181 Uiso 1 1 calc R . .
C29 C 0.6840(3) 0.8999(4) 0.2523(3) 0.106(4) Uani 1 1 d . . .
H29 H 0.6755 0.9175 0.2412 0.127 Uiso 1 1 calc R . .
O1 O 0.73021(12) 0.89054(12) 0.34429(12) 0.0404(10) Uani 1 1 d . . .
C30 C 0.7356(2) 0.8587(2) 0.3614(2) 0.0565(19) Uani 1 1 d . . .
H30A H 0.7562 0.8558 0.3459 0.068 Uiso 1 1 calc R . .
H30B H 0.7095 0.8325 0.3601 0.068 Uiso 1 1 calc R . .
C31 C 0.74906(19) 0.8684(2) 0.4039(2) 0.061(2) Uani 1 1 d . . .
H31A H 0.7341 0.8804 0.4172 0.073 Uiso 1 1 calc R . .
H31B H 0.7429 0.8431 0.4182 0.073 Uiso 1 1 calc R . .
O2 O 0.79202(12) 0.89673(13) 0.40540(13) 0.0531(12) Uani 1 1 d . . .
C32 C 0.8089(2) 0.8976(2) 0.4432(2) 0.063(2) Uani 1 1 d . . .
H32A H 0.8019 0.8696 0.4510 0.075 Uiso 1 1 calc R . .
H32B H 0.7971 0.9079 0.4634 0.075 Uiso 1 1 calc R . .
C33 C 0.85359(18) 0.92405(19) 0.4427(2) 0.0485(16) Uani 1 1 d . . .
H33A H 0.8648 0.9232 0.4692 0.058 Uiso 1 1 calc R . .
H33B H 0.8654 0.9137 0.4225 0.058 Uiso 1 1 calc R . .
O3 O 0.86480(11) 0.96485(12) 0.43338(11) 0.0379(9) Uani 1 1 d . . .
C34 C 0.90643(17) 0.99108(18) 0.44272(17) 0.0391(14) Uani 1 1 d . . .
H34A H 0.9237 0.9855 0.4245 0.047 Uiso 1 1 calc R . .
H34B H 0.9119 0.9861 0.4705 0.047 Uiso 1 1 calc R . .
C35 C 0.91648(18) 1.03409(18) 0.43829(17) 0.0390(14) Uani 1 1 d . . .
H35A H 0.8991 1.0393 0.4567 0.047 Uiso 1 1 calc R . .
H35B H 0.9453 1.0523 0.4461 0.047 Uiso 1 1 calc R . .
O4 O 0.91053(11) 1.04399(12) 0.39749(12) 0.0383(9) Uani 1 1 d . . .
C36 C 0.93973(17) 1.05386(17) 0.36903(18) 0.0376(14) Uani 1 1 d . . .
C37 C 0.93297(17) 1.06903(17) 0.33335(17) 0.0363(13) Uani 1 1 d . . .
C38 C 0.9607(2) 1.07978(19) 0.3025(2) 0.0499(16) Uani 1 1 d . . .
H38 H 0.9562 1.0894 0.2778 0.060 Uiso 1 1 calc R . .
C39 C 0.9958(2) 1.0764(2) 0.3077(2) 0.0574(19) Uani 1 1 d . . .
H39 H 1.0148 1.0834 0.2864 0.069 Uiso 1 1 calc R . .
C40 C 1.0025(2) 1.0630(2) 0.3432(2) 0.0514(17) Uani 1 1 d . . .
H40 H 1.0267 1.0616 0.3467 0.062 Uiso 1 1 calc R . .
C41 C 0.97501(18) 1.05167(18) 0.3739(2) 0.0423(15) Uani 1 1 d . . .
H41 H 0.9800 1.0423 0.3985 0.051 Uiso 1 1 calc R . .
O5 O 0.89872(12) 1.07262(12) 0.33213(12) 0.0401(10) Uani 1 1 d . . .
C42 C 0.8955(2) 1.0970(2) 0.30044(19) 0.0498(17) Uani 1 1 d . . .
H42A H 0.8841 1.0801 0.2761 0.060 Uiso 1 1 calc R . .
H42B H 0.9229 1.1201 0.2939 0.060 Uiso 1 1 calc R . .
C43 C 0.8686(2) 1.11250(19) 0.3137(2) 0.0501(17) Uani 1 1 d . . .
H43A H 0.8781 1.1261 0.3400 0.060 Uiso 1 1 calc R . .
H43B H 0.8702 1.1331 0.2943 0.060 Uiso 1 1 calc R . .
O6 O 0.82753(13) 1.08081(13) 0.31712(14) 0.0509(11) Uani 1 1 d . . .
C44 C 0.7594(3) 1.0655(4) 0.3170(7) 0.257(13) Uani 1 1 d . . .
H44A H 0.7447 1.0703 0.3389 0.308 Uiso 1 1 calc R . .
H44B H 0.7503 1.0725 0.2920 0.308 Uiso 1 1 calc R . .
C45 C 0.7993(2) 1.0956(2) 0.3214(2) 0.0596(19) Uani 1 1 d . . .
H45A H 0.8029 1.1081 0.3482 0.071 Uiso 1 1 calc R . .
H45B H 0.8057 1.1170 0.3012 0.071 Uiso 1 1 calc R . .
O7 O 0.74386(13) 1.02771(15) 0.31570(14) 0.0544(12) Uani 1 1 d . B .
C46 C 0.7032(3) 1.0002(3) 0.3088(4) 0.093(3) Uani 1 1 d DU . .
H46A H 0.6922 1.0146 0.2929 0.112 Uiso 1 1 calc R A 1
H46B H 0.6893 0.9938 0.3350 0.112 Uiso 1 1 calc R A 1
C47A C 0.6910(4) 0.9619(3) 0.2889(4) 0.048(3) Uani 0.582(18) 1 d PDU B 1
H47A H 0.7028 0.9667 0.2617 0.057 Uiso 1 1 calc R B 1
H47B H 0.6609 0.9458 0.2866 0.057 Uiso 1 1 calc R B 1
C47B C 0.6868(4) 0.9667(6) 0.3207(6) 0.059(5) Uani 0.418(18) 1 d PU B 2
H47C H 0.6592 0.9524 0.3087 0.070 Uiso 0.418(18) 1 calc PR B 2
H47D H 0.6831 0.9679 0.3499 0.070 Uiso 0.418(18) 1 calc PR B 2
O8 O 0.70629(14) 0.93954(16) 0.31382(18) 0.0718(16) Uani 1 1 d DU . .
P5 P 0.6765(2) 0.0600(2) 0.3959(2) 0.089(2) Uani 0.42 1 d PD . .
F24 F 0.6796(4) 0.0845(3) 0.3586(3) 0.082(4) Uani 0.42 1 d P . .
F25 F 0.6262(4) 0.0441(5) 0.3992(4) 0.101(4) Uani 0.42 1 d P . .
F23 F 0.6654(4) 0.0193(4) 0.3764(5) 0.123(5) Uani 0.42 1 d P . .
F21 F 0.6795(7) 0.0324(6) 0.4341(5) 0.180(9) Uani 0.42 1 d P . .
F22 F 0.7200(7) 0.0688(9) 0.4090(17) 0.43(4) Uani 0.42 1 d PD . .
F20 F 0.6875(6) 0.1010(5) 0.4227(5) 0.146(7) Uani 0.42 1 d P . .
P6 P 0.7683(3) 0.2678(2) 0.2890(2) 0.127(3) Uani 0.42 1 d PDU . .
F27 F 0.7738(5) 0.2725(5) 0.2440(4) 0.141(5) Uani 0.42 1 d PU . .
F28 F 0.7544(7) 0.2227(4) 0.2832(6) 0.195(7) Uani 0.42 1 d PDU . .
F29 F 0.7834(6) 0.3143(5) 0.2986(4) 0.153(5) Uani 0.42 1 d PU . .
F31 F 0.7600(6) 0.2643(5) 0.3381(5) 0.170(7) Uani 0.42 1 d PU . .
F26 F 0.8148(5) 0.2718(5) 0.2861(6) 0.163(6) Uani 0.42 1 d PDU . .
F30 F 0.7360(7) 0.2781(7) 0.2984(6) 0.192(6) Uani 0.42 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N7 C77 C76 179.0(8) . .
N6 Pd1 N5 82.2(2) . .
N6 Pd1 N4 94.6(2) . .
N5 Pd1 N4 176.8(2) . .
N6 Pd1 N1 178.4(2) . .
N5 Pd1 N1 96.24(19) . .
N4 Pd1 N1 86.94(17) . .
C1 N1 C5 117.5(5) . .
C1 N1 Pd1 122.5(4) . .
C5 N1 Pd1 119.7(4) . .
C6 N2 C10 120.8(4) . .
C6 N2 C11 120.2(4) . .
C10 N2 C11 119.0(4) . .
C21 N3 C17 117.8(6) 10_655 10_655
C21 N3 C11 119.9(6) 10_655 .
C17 N3 C11 122.0(5) 10_655 .
C16 N4 C12 117.5(5) . .
C16 N4 Pd1 122.0(4) . .
C12 N4 Pd1 120.4(4) . .
C49 N5 Pd1 113.0(5) . .
C48 N6 Pd1 113.1(4) . .
N1 C1 C2 123.2(5) . .
C3 C2 C1 120.1(5) . .
C2 C3 C4 116.8(5) . .
C2 C3 C8 122.7(5) . .
C4 C3 C8 120.4(5) . .
C5 C4 C3 119.4(6) . .
N1 C5 C4 123.0(5) . .
N2 C6 C7 120.8(5) . .
C6 C7 C8 119.9(5) . .
C9 C8 C7 117.1(5) . .
C9 C8 C3 120.7(5) . .
C7 C8 C3 122.2(5) . .
C10 C9 C8 121.4(5) . .
N2 C10 C9 119.9(5) . .
N2 C11 N3 110.7(4) . .
N4 C12 C13 122.7(5) . .
C14 C13 C12 119.9(5) . .
C13 C14 C15 116.3(5) . .
C13 C14 C19 121.8(5) . .
C15 C14 C19 121.8(5) . .
C16 C15 C14 121.6(6) . .
N4 C16 C15 122.0(6) . .
N3 C17 C20 120.4(6) 10_655 .
C19 C18 C21 120.1(7) . .
C18 C19 C20 114.5(6) . .
C18 C19 C14 121.4(6) . .
C20 C19 C14 124.1(5) . .
C17 C20 C19 122.6(6) . .
N3 C21 C18 124.3(7) 10_655 .
C49 C48 N6 113.7(6) . .
N5 C49 C48 117.2(6) . .
C51 C50 O9 125.4(6) . .
C51 C50 C55 120.2(6) . .
O9 C50 C55 114.3(5) . .
C50 C51 C52 120.2(6) . .
C53 C52 C51 120.0(6) . .
C52 C53 C54 121.2(6) . .
C55 C54 C53 120.0(6) . .
O16 C55 C54 126.7(6) . .
O16 C55 C50 114.9(5) . .
C54 C55 C50 118.4(6) . .
C50 O9 C56 115.7(5) . .
O9 C56 C57 107.3(6) . .
O10 C57 C56 112.3(7) . .
C57 O10 C58 110.7(6) . .
O10 C58 C59 110.7(7) . .
O11 C59 C58 114.1(8) . .
C59 O11 C60 113.7(7) . .
C61 C60 O11 110.5(9) . .
C60 C61 O12 105.7(11) . .
C64 O12 C61 121.9(7) . .
O12 C64 C65 125.0(7) . .
O12 C64 C69 114.5(6) . .
C65 C64 C69 120.5(7) . .
C64 C65 C66 119.2(7) . .
C67 C66 C65 120.8(7) . .
C66 C67 C68 120.4(7) . .
C69 C68 C67 119.1(7) . .
C68 C69 O13 125.3(7) . .
C68 C69 C64 119.9(6) . .
O13 C69 C64 114.8(6) . .
C69 O13 C70 115.7(6) . .
O13 C70 C71 109.1(7) . .
O14 C71 C70 110.6(7) . .
C71 O14 C72 112.1(5) . .
O14 C72 C73 111.6(6) . .
O15 C73 C72 110.6(7) . .
C74 O15 C73 109.9(5) . .
O15 C74 C75 109.9(6) . .
O16 C75 C74 114.1(6) . .
C55 O16 C75 120.4(5) . .
F19 P4 F19 90.22(16) 3 .
F19 P4 F19 89.78(16) 3 10_556
F19 P4 F19 180.0(4) . 10_556
F19 P4 F19 90.22(16) 3 2
F19 P4 F19 90.22(16) . 2
F19 P4 F19 89.78(16) 10_556 2
F19 P4 F19 89.78(16) 3 11_556
F19 P4 F19 89.78(16) . 11_556
F19 P4 F19 90.22(16) 10_556 11_556
F19 P4 F19 180.0(2) 2 11_556
F19 P4 F19 180.0(3) 3 12_556
F19 P4 F19 89.78(16) . 12_556
F19 P4 F19 90.22(16) 10_556 12_556
F19 P4 F19 89.78(16) 2 12_556
F19 P4 F19 90.22(16) 11_556 12_556
F6 P1 F4 92.2(5) . .
F6 P1 F5 175.4(4) . .
F4 P1 F5 90.3(4) . .
F6 P1 F1 92.8(5) . .
F4 P1 F1 88.6(3) . .
F5 P1 F1 91.2(4) . .
F6 P1 F3 87.8(5) . .
F4 P1 F3 178.8(3) . .
F5 P1 F3 89.7(4) . .
F1 P1 F3 92.6(3) . .
F6 P1 F2 88.3(5) . .
F4 P1 F2 91.2(3) . .
F5 P1 F2 87.8(4) . .
F1 P1 F2 178.9(4) . .
F3 P1 F2 87.6(3) . .
F11 P2 F8 90.9(3) . .
F11 P2 F9 90.5(4) . .
F8 P2 F9 91.1(4) . .
F11 P2 F10 88.8(3) . .
F8 P2 F10 87.8(4) . .
F9 P2 F10 178.7(4) . .
F11 P2 F7 88.7(3) . .
F8 P2 F7 177.9(4) . .
F9 P2 F7 90.9(4) . .
F10 P2 F7 90.2(4) . .
F11 P2 F12 176.8(3) . .
F8 P2 F12 91.0(3) . .
F9 P2 F12 92.0(4) . .
F10 P2 F12 88.7(3) . .
F7 P2 F12 89.3(4) . .
F16 P3 F15 88.5(6) . .
F16 P3 F14 92.4(3) . .
F15 P3 F14 92.1(4) . .
F16 P3 F17 175.7(5) . .
F15 P3 F17 88.3(5) . .
F14 P3 F17 90.6(3) . .
F16 P3 F18 98.8(7) . .
F15 P3 F18 171.8(7) . .
F14 P3 F18 91.4(3) . .
F17 P3 F18 84.2(7) . .
F16 P3 F13 88.8(3) . .
F15 P3 F13 93.1(4) . .
F14 P3 F13 174.7(4) . .
F17 P3 F13 88.5(4) . .
F18 P3 F13 83.4(4) . .
O8 C24 C25 116.8(6) . .
O8 C24 C29 124.1(9) . .
C25 C24 C29 119.0(9) . .
C24 C25 O1 118.1(6) . .
C24 C25 C26 120.0(7) . .
O1 C25 C26 121.9(6) . .
C25 C26 C27 117.0(10) . .
C28 C27 C26 124.2(13) . .
C27 C28 C29 118.3(11) . .
C28 C29 C24 121.5(11) . .
C25 O1 C30 114.4(5) . .
O1 C30 C31 110.4(6) . .
O2 C31 C30 109.8(6) . .
C32 O2 C31 112.5(5) . .
O2 C32 C33 111.0(6) . .
O3 C33 C32 111.1(5) . .
C34 O3 C33 109.7(4) . .
O3 C34 C35 109.4(5) . .
O4 C35 C34 112.8(5) . .
C36 O4 C35 121.0(4) . .
O4 C36 C41 125.1(5) . .
O4 C36 C37 114.7(5) . .
C41 C36 C37 120.2(6) . .
O5 C37 C38 124.5(6) . .
O5 C37 C36 116.2(5) . .
C38 C37 C36 119.3(6) . .
C37 C38 C39 119.6(6) . .
C40 C39 C38 120.1(6) . .
C39 C40 C41 120.9(6) . .
C40 C41 C36 119.8(6) . .
C37 O5 C42 118.0(5) . .
O5 C42 C43 109.1(5) . .
O6 C43 C42 111.7(5) . .
C43 O6 C45 113.1(5) . .
O7 C44 C45 130.5(9) . .
C44 C45 O6 112.9(6) . .
C44 O7 C46 125.5(7) . .
C47B C46 O7 123.3(11) . .
C47B C46 C47A 48.5(10) . .
O7 C46 C47A 120.8(8) . .
C46 C47A O8 107.0(8) . .
C46 C47B O8 119.7(14) . .
C24 O8 C47A 104.7(7) . .
C24 O8 C47B 139.5(8) . .
C47A O8 C47B 42.3(8) . .
F24 P5 F23 99.4(9) . .
F24 P5 F22 110(2) . .
F23 P5 F22 93.5(10) . .
F24 P5 F20 88.1(8) . .
F23 P5 F20 172.5(10) . .
F22 P5 F20 84.6(11) . .
F24 P5 F25 90.1(7) . .
F23 P5 F25 88.5(8) . .
F22 P5 F25 159(2) . .
F20 P5 F25 90.6(9) . .
F24 P5 F21 170.6(10) . .
F23 P5 F21 76.5(11) . .
F22 P5 F21 62(2) . .
F20 P5 F21 96.3(10) . .
F25 P5 F21 98.2(10) . .
F22 F21 P5 55.5(11) . .
P5 F22 F21 62.4(13) . .
F30 P6 F27 105.1(11) . .
F30 P6 F28 116.8(14) . .
F27 P6 F28 87.4(11) . .
F30 P6 F29 63.6(12) . .
F27 P6 F29 96.7(8) . .
F28 P6 F29 175.6(10) . .
F30 P6 F31 70.5(12) . .
F27 P6 F31 175.5(14) . .
F28 P6 F31 95.1(10) . .
F29 P6 F31 80.8(9) . .
F30 P6 F26 160.3(14) . .
F27 P6 F26 81.8(11) . .
F28 P6 F26 81.6(13) . .
F29 P6 F26 97.6(11) . .
F31 P6 F26 102.2(11) . .
P6 F29 F30 55.4(11) . .
P6 F26 N8 122.3(18) . .
P6 F30 F29 61.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N7 C77 1.150(9) .
C77 C76 1.468(11) .
N8 F26 1.70(6) .
Pd1 N6 2.000(5) .
Pd1 N5 2.014(5) .
Pd1 N4 2.027(4) .
Pd1 N1 2.029(4) .
N1 C1 1.329(7) .
N1 C5 1.333(7) .
N2 C6 1.350(7) .
N2 C10 1.351(6) .
N2 C11 1.474(6) .
N3 C21 1.235(9) 10_655
N3 C17 1.309(8) 10_655
N3 C11 1.486(7) .
N4 C16 1.332(7) .
N4 C12 1.351(7) .
N5 C49 1.381(9) .
N6 C48 1.437(8) .
C1 C2 1.389(8) .
C2 C3 1.376(8) .
C3 C4 1.400(8) .
C3 C8 1.485(7) .
C4 C5 1.391(8) .
C6 C7 1.367(8) .
C7 C8 1.413(7) .
C8 C9 1.381(8) .
C9 C10 1.370(7) .
C12 C13 1.375(8) .
C13 C14 1.369(8) .
C14 C15 1.394(8) .
C14 C19 1.478(8) .
C15 C16 1.350(8) .
C17 N3 1.309(8) 10_655
C17 C20 1.357(9) .
C18 C19 1.310(9) .
C18 C21 1.396(12) .
C19 C20 1.361(8) .
C21 N3 1.235(9) 10_655
C48 C49 1.417(11) .
C50 C51 1.365(8) .
C50 O9 1.382(7) .
C50 C55 1.417(8) .
C51 C52 1.406(9) .
C52 C53 1.336(9) .
C53 C54 1.400(9) .
C54 C55 1.385(8) .
C55 O16 1.358(7) .
O9 C56 1.459(8) .
C56 C57 1.517(11) .
C57 O10 1.411(10) .
O10 C58 1.419(9) .
C58 C59 1.492(12) .
C59 O11 1.475(12) .
O11 C60 1.579(13) .
C60 C61 1.326(15) .
C61 O12 1.405(12) .
O12 C64 1.359(8) .
C64 C65 1.367(9) .
C64 C69 1.411(10) .
C65 C66 1.391(11) .
C66 C67 1.352(11) .
C67 C68 1.418(10) .
C68 C69 1.358(10) .
C69 O13 1.373(7) .
O13 C70 1.442(9) .
C70 C71 1.482(10) .
C71 O14 1.426(9) .
O14 C72 1.436(8) .
C72 C73 1.498(10) .
C73 O15 1.449(8) .
O15 C74 1.437(8) .
C74 C75 1.472(10) .
C75 O16 1.443(8) .
F19 P4 1.602(3) .
P4 F19 1.602(3) 3
P4 F19 1.602(3) 10_556
P4 F19 1.602(3) 2
P4 F19 1.602(3) 11_556
P4 F19 1.602(3) 12_556
F1 P1 1.554(5) .
F2 P1 1.589(5) .
F3 P1 1.580(5) .
F4 P1 1.550(5) .
F5 P1 1.553(6) .
F6 P1 1.512(6) .
F7 P2 1.601(6) .
F8 P2 1.584(5) .
F9 P2 1.586(7) .
F10 P2 1.593(6) .
F11 P2 1.582(5) .
F12 P2 1.638(6) .
F13 P3 1.663(6) .
F14 P3 1.576(5) .
F15 P3 1.529(8) .
F16 P3 1.517(6) .
F17 P3 1.591(8) .
F18 P3 1.621(8) .
C24 O8 1.364(9) .
C24 C25 1.374(10) .
C24 C29 1.392(13) .
C25 O1 1.385(7) .
C25 C26 1.387(10) .
C26 C27 1.433(13) .
C27 C28 1.28(2) .
C28 C29 1.39(2) .
O1 C30 1.435(8) .
C30 C31 1.490(10) .
C31 O2 1.433(7) .
O2 C32 1.410(7) .
C32 C33 1.472(9) .
C33 O3 1.417(7) .
O3 C34 1.415(7) .
C34 C35 1.483(8) .
C35 O4 1.461(6) .
O4 C36 1.361(7) .
C36 C41 1.388(8) .
C36 C37 1.401(8) .
C37 O5 1.370(7) .
C37 C38 1.381(8) .
C38 C39 1.406(10) .
C39 C40 1.364(10) .
C40 C41 1.369(9) .
O5 C42 1.448(7) .
C42 C43 1.477(9) .
C43 O6 1.415(8) .
O6 C45 1.439(8) .
C44 O7 1.244(12) .
C44 C45 1.371(12) .
O7 C46 1.378(9) .
C46 C47B 1.17(2) .
C46 C47A 1.445(11) .
C47A O8 1.495(10) .
C47B O8 1.554(18) .
P5 F24 1.523(12) .
P5 F23 1.527(14) .
P5 F22 1.572(14) .
P5 F20 1.654(17) .
P5 F25 1.687(13) .
P5 F21 1.691(15) .
F21 F22 1.69(5) .
P6 F30 1.49(2) .
P6 F27 1.517(17) .
P6 F28 1.529(15) .
P6 F29 1.586(19) .
P6 F31 1.664(19) .
P6 F26 1.692(16) .
F29 F30 1.62(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N6 Pd1 N1 C1 92(9) . .
N5 Pd1 N1 C1 85.9(5) . .
N4 Pd1 N1 C1 -94.2(4) . .
N6 Pd1 N1 C5 -94(9) . .
N5 Pd1 N1 C5 -100.1(5) . .
N4 Pd1 N1 C5 79.8(5) . .
N6 Pd1 N4 C16 -100.7(5) . .
N5 Pd1 N4 C16 -101(4) . .
N1 Pd1 N4 C16 79.5(5) . .
N6 Pd1 N4 C12 82.8(4) . .
N5 Pd1 N4 C12 83(4) . .
N1 Pd1 N4 C12 -97.0(4) . .
N6 Pd1 N5 C49 -1.7(7) . .
N4 Pd1 N5 C49 -1(5) . .
N1 Pd1 N5 C49 178.2(6) . .
N5 Pd1 N6 C48 -4.1(5) . .
N4 Pd1 N6 C48 176.0(5) . .
N1 Pd1 N6 C48 -10(9) . .
C5 N1 C1 C2 0.9(8) . .
Pd1 N1 C1 C2 175.0(4) . .
N1 C1 C2 C3 0.3(9) . .
C1 C2 C3 C4 -1.3(8) . .
C1 C2 C3 C8 179.9(5) . .
C2 C3 C4 C5 1.1(9) . .
C8 C3 C4 C5 180.0(5) . .
C1 N1 C5 C4 -1.1(9) . .
Pd1 N1 C5 C4 -175.4(5) . .
C3 C4 C5 N1 0.1(10) . .
C10 N2 C6 C7 3.3(8) . .
C11 N2 C6 C7 -177.5(5) . .
N2 C6 C7 C8 -1.9(8) . .
C6 C7 C8 C9 -1.4(8) . .
C6 C7 C8 C3 179.1(5) . .
C2 C3 C8 C9 -168.6(5) . .
C4 C3 C8 C9 12.6(8) . .
C2 C3 C8 C7 10.9(8) . .
C4 C3 C8 C7 -167.9(5) . .
C7 C8 C9 C10 3.3(8) . .
C3 C8 C9 C10 -177.1(5) . .
C6 N2 C10 C9 -1.3(8) . .
C11 N2 C10 C9 179.5(5) . .
C8 C9 C10 N2 -2.1(8) . .
C6 N2 C11 N3 85.0(6) . .
C10 N2 C11 N3 -95.7(5) . .
C21 N3 C11 N2 70.6(13) 10_655 .
C17 N3 C11 N2 -115.4(6) 10_655 .
C16 N4 C12 C13 -1.6(8) . .
Pd1 N4 C12 C13 175.0(4) . .
N4 C12 C13 C14 -0.4(9) . .
C12 C13 C14 C15 1.9(8) . .
C12 C13 C14 C19 -176.0(5) . .
C13 C14 C15 C16 -1.4(9) . .
C19 C14 C15 C16 176.6(6) . .
C12 N4 C16 C15 2.2(9) . .
Pd1 N4 C16 C15 -174.4(5) . .
C14 C15 C16 N4 -0.7(10) . .
C21 C18 C19 C20 3(2) . .
C21 C18 C19 C14 -176.3(14) . .
C13 C14 C19 C18 161.5(12) . .
C15 C14 C19 C18 -16.3(13) . .
C13 C14 C19 C20 -18.1(9) . .
C15 C14 C19 C20 164.1(7) . .
N3 C17 C20 C19 -0.9(12) 10_655 .
C18 C19 C20 C17 -3.0(14) . .
C14 C19 C20 C17 176.6(7) . .
C19 C18 C21 N3 0(3) . 10_655
Pd1 N6 C48 C49 9.0(10) . .
Pd1 N5 C49 C48 7.4(12) . .
N6 C48 C49 N5 -10.9(13) . .
O9 C50 C51 C52 -177.9(5) . .
C55 C50 C51 C52 -0.9(9) . .
C50 C51 C52 C53 -0.2(9) . .
C51 C52 C53 C54 0.0(9) . .
C52 C53 C54 C55 1.4(9) . .
C53 C54 C55 O16 178.4(6) . .
C53 C54 C55 C50 -2.5(9) . .
C51 C50 C55 O16 -178.5(5) . .
O9 C50 C55 O16 -1.2(7) . .
C51 C50 C55 C54 2.3(9) . .
O9 C50 C55 C54 179.6(5) . .
C51 C50 O9 C56 -11.4(9) . .
C55 C50 O9 C56 171.5(6) . .
C50 O9 C56 C57 -176.4(6) . .
O9 C56 C57 O10 -75.4(8) . .
C56 C57 O10 C58 -162.2(7) . .
C57 O10 C58 C59 168.8(8) . .
O10 C58 C59 O11 87.0(11) . .
C58 C59 O11 C60 159.7(8) . .
C59 O11 C60 C61 -169.7(10) . .
O11 C60 C61 O12 -73.2(12) . .
C60 C61 O12 C64 -92.7(11) . .
C61 O12 C64 C65 13.6(12) . .
C61 O12 C64 C69 -165.5(9) . .
O12 C64 C65 C66 179.4(6) . .
C69 C64 C65 C66 -1.6(10) . .
C64 C65 C66 C67 1.1(10) . .
C65 C66 C67 C68 0.8(10) . .
C66 C67 C68 C69 -2.0(10) . .
C67 C68 C69 O13 -178.8(6) . .
C67 C68 C69 C64 1.5(9) . .
O12 C64 C69 C68 179.4(6) . .
C65 C64 C69 C68 0.3(9) . .
O12 C64 C69 O13 -0.3(8) . .
C65 C64 C69 O13 -179.5(6) . .
C68 C69 O13 C70 -7.2(9) . .
C64 C69 O13 C70 172.5(6) . .
C69 O13 C70 C71 -177.2(6) . .
O13 C70 C71 O14 -75.4(10) . .
C70 C71 O14 C72 -159.9(8) . .
C71 O14 C72 C73 166.7(8) . .
O14 C72 C73 O15 84.2(9) . .
C72 C73 O15 C74 148.9(6) . .
C73 O15 C74 C75 -164.7(6) . .
O15 C74 C75 O16 -65.5(8) . .
C54 C55 O16 C75 -1.5(9) . .
C50 C55 O16 C75 179.4(5) . .
C74 C75 O16 C55 -83.3(7) . .
O8 C24 C25 O1 -0.9(9) . .
C29 C24 C25 O1 179.2(6) . .
O8 C24 C25 C26 -179.6(6) . .
C29 C24 C25 C26 0.6(10) . .
C24 C25 C26 C27 -0.7(10) . .
O1 C25 C26 C27 -179.3(6) . .
C25 C26 C27 C28 0.6(15) . .
C26 C27 C28 C29 -0.3(19) . .
C27 C28 C29 C24 0.1(18) . .
O8 C24 C29 C28 179.9(9) . .
C25 C24 C29 C28 -0.3(13) . .
C24 C25 O1 C30 169.8(6) . .
C26 C25 O1 C30 -11.5(8) . .
C25 O1 C30 C31 -172.7(5) . .
O1 C30 C31 O2 -80.4(7) . .
C30 C31 O2 C32 -161.8(6) . .
C31 O2 C32 C33 174.6(6) . .
O2 C32 C33 O3 61.6(8) . .
C32 C33 O3 C34 165.5(6) . .
C33 O3 C34 C35 -172.2(5) . .
O3 C34 C35 O4 -61.5(6) . .
C34 C35 O4 C36 -82.7(6) . .
C35 O4 C36 C41 6.8(8) . .
C35 O4 C36 C37 -170.1(5) . .
O4 C36 C37 O5 1.2(7) . .
C41 C36 C37 O5 -175.8(5) . .
O4 C36 C37 C38 -179.7(5) . .
C41 C36 C37 C38 3.3(9) . .
O5 C37 C38 C39 177.3(6) . .
C36 C37 C38 C39 -1.7(9) . .
C37 C38 C39 C40 -0.8(10) . .
C38 C39 C40 C41 1.8(11) . .
C39 C40 C41 C36 -0.2(10) . .
O4 C36 C41 C40 -179.0(6) . .
C37 C36 C41 C40 -2.3(9) . .
C38 C37 O5 C42 -13.8(8) . .
C36 C37 O5 C42 165.3(5) . .
C37 O5 C42 C43 -154.4(5) . .
O5 C42 C43 O6 -69.1(7) . .
C42 C43 O6 C45 -167.2(5) . .
O7 C44 C45 O6 12(3) . .
C43 O6 C45 C44 168.3(13) . .
C45 C44 O7 C46 -175.9(17) . .
C44 O7 C46 C47B -152.7(19) . .
C44 O7 C46 C47A 149.4(16) . .
C47B C46 C47A O8 -49.7(12) . .
O7 C46 C47A O8 59.4(14) . .
O7 C46 C47B O8 -50(2) . .
C47A C46 C47B O8 53.9(13) . .
C25 C24 O8 C47A 179.5(7) . .
C29 C24 O8 C47A -0.7(10) . .
C25 C24 O8 C47B -150.8(14) . .
C29 C24 O8 C47B 29.0(17) . .
C46 C47A O8 C24 -168.9(8) . .
C46 C47A O8 C47B 39.6(10) . .
C46 C47B O8 C24 -105.6(15) . .
C46 C47B O8 C47A -60.2(17) . .
F24 P5 F21 F22 37(6) . .
F23 P5 F21 F22 101.5(16) . .
F20 P5 F21 F22 -80.5(16) . .
F25 P5 F21 F22 -172.0(15) . .
F24 P5 F22 F21 -174.0(11) . .
F23 P5 F22 F21 -72.7(14) . .
F20 P5 F22 F21 100.0(14) . .
F25 P5 F22 F21 22(3) . .
F27 P6 F29 F30 103.5(12) . .
F28 P6 F29 F30 -95(19) . .
F31 P6 F29 F30 -72.7(12) . .
F26 P6 F29 F30 -173.9(12) . .
F30 P6 F26 N8 169(3) . .
F27 P6 F26 N8 -78.9(19) . .
F28 P6 F26 N8 9.7(19) . .
F29 P6 F26 N8 -174.6(18) . .
F31 P6 F26 N8 103.2(19) . .
F27 P6 F30 F29 -90.1(10) . .
F28 P6 F30 F29 175.1(11) . .
F31 P6 F30 F29 89.2(10) . .
F26 P6 F30 F29 18(3) . .
