#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335279.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_4335279
loop_
_publ_author_name
'Yulia Visitaev'
'Israel Goldberg'
'Arkadi Vigalok'
_publ_section_title
;
 Organopalladium Complexes of Oxacalixarenes: Selecting the Lid for the
 Three-Dimensional Scaffold
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6779
_journal_page_last               6781
_journal_paper_doi               10.1021/ic400925y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C58 H58 I N12 O16 Pd2, B F4'
_chemical_formula_sum            'C58 H58 B F4 I N12 O16 Pd2'
_chemical_formula_weight         1605.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.426(2)
_cell_angle_beta                 92.832(2)
_cell_angle_gamma                103.924(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7953(4)
_cell_length_b                   14.0223(5)
_cell_length_c                   24.1017(8)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.56
_cell_volume                     3388.4(2)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Apex Duo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32563
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         12509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+4.4370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                9744
_reflns_number_total             12509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400925y_si_002_10.cif
_cod_data_source_block           ar99sq
_cod_database_code               4335279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.23160(4) 0.31997(3) 0.288294(14) 0.03244(11) Uani 1 1 d .
Pd2 Pd 0.16445(4) 0.15522(3) 0.323402(16) 0.02316(11) Uani 1 1 d .
Pd3 Pd 0.20336(4) 0.39449(3) 0.201652(16) 0.02600(11) Uani 1 1 d .
O1 O -0.1403(3) 0.0887(3) 0.29672(15) 0.0290(8) Uani 1 1 d .
O2 O 0.2292(3) 0.2198(3) 0.09340(14) 0.0258(8) Uani 1 1 d .
O3 O 0.2293(3) 0.0022(3) 0.21582(15) 0.0272(8) Uani 1 1 d .
O4 O -0.0980(3) 0.3436(3) 0.19531(14) 0.0288(8) Uani 1 1 d .
O5 O 0.6102(4) 0.3427(3) 0.1431(2) 0.0493(11) Uani 1 1 d .
O6 O -0.1721(5) 0.5409(3) 0.3355(2) 0.0550(12) Uani 1 1 d .
O7 O -0.3187(4) -0.2285(4) 0.1325(2) 0.0632(15) Uani 1 1 d .
O8 O -0.3233(4) 0.1114(4) 0.00508(19) 0.0554(12) Uani 1 1 d .
O9 O 0.4609(4) 0.3046(3) 0.07171(19) 0.0452(11) Uani 1 1 d .
O10 O 0.4532(5) 0.0676(4) 0.2887(2) 0.0690(15) Uani 1 1 d .
O11 O -0.1942(5) 0.0106(4) -0.0296(2) 0.0724(17) Uani 1 1 d .
O12 O -0.0550(8) 0.5291(4) 0.2665(2) 0.098(2) Uani 1 1 d .
O13 O -0.1471(6) 0.1699(4) 0.4116(2) 0.0689(16) Uani 1 1 d .
O14 O -0.1481(5) -0.2821(4) 0.1011(3) 0.090(2) Uani 1 1 d .
O15 O 0.6046(5) 0.0734(5) 0.2350(3) 0.089(2) Uani 1 1 d .
O16 O -0.2882(6) 0.2537(5) 0.4181(3) 0.092(2) Uani 1 1 d .
N1 N 0.2768(4) 0.2480(3) 0.40063(18) 0.0252(9) Uani 1 1 d .
N2 N 0.4918(4) 0.4267(4) 0.55877(19) 0.0339(11) Uani 1 1 d .
N3 N 0.1411(5) 0.6044(4) 0.0096(2) 0.0388(12) Uani 1 1 d .
N4 N 0.3521(5) 0.5238(4) 0.2482(2) 0.0372(11) Uani 1 1 d .
N5 N 0.1339(4) 0.0337(3) 0.35798(17) 0.0291(10) Uani 1 1 d .
N6 N 0.1871(4) 0.4680(3) 0.1393(2) 0.0325(11) Uani 1 1 d .
N7 N 0.0580(5) -0.2187(4) 0.4218(3) 0.0494(14) Uani 1 1 d .
N8 N 0.6613(7) 0.7845(5) 0.3036(3) 0.075(2) Uani 1 1 d .
N9 N 0.5032(4) 0.2935(4) 0.1171(2) 0.0342(11) Uani 1 1 d .
N10 N 0.4978(4) 0.0802(4) 0.2459(2) 0.0406(12) Uani 1 1 d .
N11 N -0.2025(5) 0.2234(4) 0.3948(2) 0.0447(13) Uani 1 1 d .
N12 N -0.1217(6) 0.4907(4) 0.2980(2) 0.0467(14) Uani 1 1 d .
C1 C 0.0978(5) 0.2126(4) 0.0998(2) 0.0232(11) Uani 1 1 d .
C3 C 0.0675(5) 0.2793(4) 0.1479(2) 0.0248(11) Uani 1 1 d .
C4 C -0.0608(5) 0.2747(4) 0.1488(2) 0.0235(11) Uani 1 1 d .
C5 C 0.0477(5) 0.0536(4) 0.2547(2) 0.0278(12) Uani 1 1 d .
C8 C 0.4268(5) 0.2182(4) 0.1412(2) 0.0280(12) Uani 1 1 d .
C10 C -0.1384(5) 0.1847(4) 0.2945(2) 0.0265(11) Uani 1 1 d .
C11 C 0.2281(5) 0.1106(4) 0.1544(2) 0.0234(11) Uani 1 1 d .
H11 H 0.1375 0.0847 0.1453 0.028 Uiso 1 1 calc R
C12 C -0.1176(5) 0.2157(4) 0.2453(2) 0.0279(12) Uani 1 1 d .
H12 H -0.1046 0.1681 0.2113 0.033 Uiso 1 1 calc R
C13 C -0.1558(5) 0.2102(4) 0.1058(2) 0.0317(12) Uani 1 1 d .
H13 H -0.2432 0.2109 0.1084 0.038 Uiso 1 1 calc R
C14 C 0.1575(5) 0.5627(4) 0.0534(2) 0.0312(12) Uani 1 1 d .
C15 C -0.1676(5) 0.2535(5) 0.3427(2) 0.0325(13) Uani 1 1 d .
C16 C -0.0856(5) 0.0296(4) 0.2525(2) 0.0256(11) Uani 1 1 d .
C17 C 0.2921(5) 0.1827(4) 0.1289(2) 0.0247(11) Uani 1 1 d .
C18 C 0.2378(5) 0.3229(4) 0.4373(2) 0.0260(11) Uani 1 1 d .
H18 H 0.1585 0.3346 0.4261 0.031 Uiso 1 1 calc R
C19 C 0.0937(5) -0.0143(4) 0.2137(2) 0.0258(11) Uani 1 1 d .
C20 C 0.0077(5) 0.1450(4) 0.0561(2) 0.0284(12) Uani 1 1 d .
H20 H 0.0328 0.0995 0.0246 0.034 Uiso 1 1 calc R
C21 C -0.1150(5) 0.3135(4) 0.2442(2) 0.0247(11) Uani 1 1 d .
C22 C 0.3040(5) 0.3829(4) 0.4894(2) 0.0269(11) Uani 1 1 d .
H22 H 0.2707 0.4346 0.5129 0.032 Uiso 1 1 calc R
C23 C 0.4219(5) 0.3685(4) 0.5085(2) 0.0278(11) Uani 1 1 d .
C24 C 0.4898(5) 0.1808(4) 0.1786(2) 0.0321(13) Uani 1 1 d .
H24 H 0.5808 0.2045 0.1866 0.039 Uiso 1 1 calc R
C25 C 0.3889(5) 0.2331(4) 0.4191(2) 0.0356(13) Uani 1 1 d .
H25 H 0.4194 0.1808 0.3945 0.043 Uiso 1 1 calc R
C26 C -0.1655(5) 0.3521(5) 0.3428(2) 0.0350(13) Uani 1 1 d .
H26 H -0.1844 0.3982 0.3759 0.042 Uiso 1 1 calc R
C27 C 0.2905(5) 0.0749(4) 0.1925(2) 0.0266(11) Uani 1 1 d .
C28 C 0.4613(5) 0.2883(5) 0.4709(2) 0.0383(14) Uani 1 1 d .
H28 H 0.5384 0.2727 0.4816 0.046 Uiso 1 1 calc R
C29 C 0.2459(5) 0.5038(5) 0.0524(2) 0.0358(13) Uani 1 1 d .
H29 H 0.2980 0.4947 0.0218 0.043 Uiso 1 1 calc R
C30 C -0.1218(5) 0.1438(4) 0.0585(2) 0.0335(13) Uani 1 1 d .
C31 C 0.0863(6) 0.5740(4) 0.1007(2) 0.0336(13) Uani 1 1 d .
H31 H 0.0273 0.6152 0.1044 0.040 Uiso 1 1 calc R
C32 C 0.0182(5) -0.1006(4) 0.1740(2) 0.0348(13) Uani 1 1 d .
H32 H 0.0560 -0.1453 0.1476 0.042 Uiso 1 1 calc R
C33 C 0.2561(5) 0.4597(4) 0.0957(2) 0.0328(13) Uani 1 1 d .
H33 H 0.3171 0.4205 0.0944 0.039 Uiso 1 1 calc R
C34 C 0.0201(6) -0.0579(4) 0.4174(3) 0.0392(14) Uani 1 1 d .
H34 H -0.0425 -0.0614 0.4436 0.047 Uiso 1 1 calc R
C35 C 0.4255(5) 0.1109(4) 0.2045(2) 0.0256(11) Uani 1 1 d .
C36 C -0.1672(5) -0.0541(4) 0.2123(2) 0.0332(13) Uani 1 1 d .
H36 H -0.2578 -0.0659 0.2114 0.040 Uiso 1 1 calc R
C37 C -0.1358(5) 0.3832(4) 0.2943(2) 0.0332(13) Uani 1 1 d .
C38 C 0.0490(6) 0.0230(4) 0.3950(2) 0.0347(13) Uani 1 1 d .
H38 H 0.0055 0.0751 0.4067 0.042 Uiso 1 1 calc R
C39 C 0.0828(5) -0.1365(5) 0.4016(3) 0.0367(13) Uani 1 1 d .
C40 C 0.0540(6) 0.6691(5) 0.0119(3) 0.0453(16) Uani 1 1 d .
H40A H -0.0233 0.6410 0.0282 0.068 Uiso 1 1 calc R
H40B H 0.0298 0.6716 -0.0273 0.068 Uiso 1 1 calc R
H40C H 0.0965 0.7385 0.0365 0.068 Uiso 1 1 calc R
C41 C 0.4440(6) 0.5046(5) 0.5980(2) 0.0473(17) Uani 1 1 d .
H41A H 0.4226 0.5510 0.5773 0.071 Uiso 1 1 calc R
H41B H 0.5103 0.5438 0.6307 0.071 Uiso 1 1 calc R
H41C H 0.3668 0.4714 0.6125 0.071 Uiso 1 1 calc R
C42 C 0.1941(6) -0.0398(5) 0.3419(3) 0.0429(15) Uani 1 1 d .
H42 H 0.2551 -0.0332 0.3152 0.052 Uiso 1 1 calc R
C43 C 0.3346(6) 0.6159(5) 0.2653(3) 0.0427(15) Uani 1 1 d .
H43 H 0.2486 0.6216 0.2644 0.051 Uiso 1 1 calc R
C44 C -0.1137(5) -0.1214(4) 0.1729(3) 0.0400(14) Uani 1 1 d .
C45 C 0.1025(6) 0.5251(4) 0.1415(2) 0.0345(13) Uani 1 1 d .
H45 H 0.0518 0.5317 0.1727 0.041 Uiso 1 1 calc R
C46 C 0.4736(6) 0.5180(5) 0.2518(3) 0.0545(19) Uani 1 1 d .
H46 H 0.4887 0.4519 0.2403 0.065 Uiso 1 1 calc R
C47 C -0.2130(6) 0.0810(6) 0.0056(3) 0.0503(17) Uani 1 1 d .
C48 C 0.1731(6) -0.1236(5) 0.3617(3) 0.0511(18) Uani 1 1 d .
H48 H 0.2190 -0.1737 0.3488 0.061 Uiso 1 1 calc R
C49 C 0.6110(6) 0.4074(5) 0.5781(2) 0.0442(16) Uani 1 1 d .
H49A H 0.5920 0.3403 0.5855 0.066 Uiso 1 1 calc R
H49B H 0.6524 0.4608 0.6139 0.066 Uiso 1 1 calc R
H49C H 0.6687 0.4082 0.5480 0.066 Uiso 1 1 calc R
C50 C -0.1926(6) -0.2184(5) 0.1310(3) 0.058(2) Uani 1 1 d .
C51 C 0.4321(8) 0.7054(5) 0.2845(3) 0.0581(19) Uani 1 1 d .
H51 H 0.4132 0.7701 0.2957 0.070 Uiso 1 1 calc R
C52 C 0.5606(8) 0.6989(5) 0.2870(3) 0.056(2) Uani 1 1 d .
C53 C 0.5771(7) 0.6006(5) 0.2707(4) 0.063(2) Uani 1 1 d .
H53 H 0.6612 0.5910 0.2729 0.076 Uiso 1 1 calc R
C54 C -0.4139(7) 0.0606(8) -0.0494(3) 0.076(3) Uani 1 1 d .
H54A H -0.3675 0.0676 -0.0832 0.092 Uiso 1 1 calc R
H54B H -0.4465 -0.0134 -0.0533 0.092 Uiso 1 1 calc R
C55 C 0.1270(8) -0.2968(6) 0.4055(5) 0.083(3) Uani 1 1 d .
H55A H 0.1102 -0.3285 0.3634 0.125 Uiso 1 1 calc R
H55B H 0.0980 -0.3494 0.4253 0.125 Uiso 1 1 calc R
H55C H 0.2194 -0.2655 0.4167 0.125 Uiso 1 1 calc R
C56 C -0.4024(7) -0.3246(6) 0.0903(5) 0.085(3) Uani 1 1 d .
H56A H -0.4900 -0.3171 0.0825 0.102 Uiso 1 1 calc R
H56B H -0.3655 -0.3401 0.0532 0.102 Uiso 1 1 calc R
C57 C 0.7917(9) 0.7730(7) 0.2984(5) 0.102(4) Uani 1 1 d .
H57A H 0.8115 0.7331 0.3238 0.153 Uiso 1 1 calc R
H57B H 0.8531 0.8408 0.3097 0.153 Uiso 1 1 calc R
H57C H 0.7978 0.7373 0.2581 0.153 Uiso 1 1 calc R
C58 C -0.4060(9) -0.4038(8) 0.1175(5) 0.098(3) Uani 1 1 d .
H58A H -0.3181 -0.4058 0.1282 0.147 Uiso 1 1 calc R
H58B H -0.4532 -0.4700 0.0906 0.147 Uiso 1 1 calc R
H58C H -0.4493 -0.3901 0.1524 0.147 Uiso 1 1 calc R
C59 C -0.5129(14) 0.1025(9) -0.0494(6) 0.186(9) Uani 1 1 d .
H59A H -0.5082 0.1525 -0.0117 0.186 Uiso 1 1 calc R
H59B H -0.5938 0.0487 -0.0566 0.186 Uiso 1 1 calc R
H59C H -0.5093 0.1370 -0.0800 0.186 Uiso 1 1 calc R
C60 C 0.6368(11) 0.8850(6) 0.3198(5) 0.114(4) Uani 1 1 d .
H60A H 0.5963 0.8967 0.2858 0.170 Uiso 1 1 calc R
H60B H 0.7181 0.9377 0.3344 0.170 Uiso 1 1 calc R
H60C H 0.5792 0.8884 0.3500 0.170 Uiso 1 1 calc R
C61 C 0.2252(7) 0.5981(6) -0.0366(3) 0.0532(18) Uani 1 1 d .
H61A H 0.3137 0.6363 -0.0200 0.080 Uiso 1 1 calc R
H61B H 0.1959 0.6277 -0.0657 0.080 Uiso 1 1 calc R
H61C H 0.2223 0.5261 -0.0549 0.080 Uiso 1 1 calc R
C62 C -0.0460(8) -0.2358(6) 0.4576(3) 0.060(2) Uani 1 1 d .
H62A H -0.0310 -0.1770 0.4923 0.090 Uiso 1 1 calc R
H62B H -0.0484 -0.2980 0.4692 0.090 Uiso 1 1 calc R
H62C H -0.1282 -0.2438 0.4354 0.090 Uiso 1 1 calc R
B1 B 0.0000 0.5000 0.5000 0.041(2) Uani 1 2 d S
F1 F -0.1290(8) 0.4382(7) 0.4840(4) 0.062(2) Uani 0.50 1 d P
F2 F 0.0660(7) 0.4661(6) 0.5372(3) 0.0498(19) Uani 0.50 1 d P
F3 F 0.0017(8) 0.5990(6) 0.5226(3) 0.053(2) Uani 0.50 1 d P
F4 F -0.0569(8) 0.5120(6) 0.5522(3) 0.056(2) Uani 0.50 1 d P
B2 B 0.3217(15) -0.1993(12) 0.1705(7) 0.048(4) Uani 0.50 1 d P
F5 F 0.2509(8) -0.1882(6) 0.1237(3) 0.061(2) Uani 0.50 1 d P
F6 F 0.2453(8) -0.2059(6) 0.2155(4) 0.065(2) Uani 0.50 1 d P
F7 F 0.4276(7) -0.1138(6) 0.1897(4) 0.062(2) Uani 0.50 1 d P
F8 F 0.3665(8) -0.2864(6) 0.1543(3) 0.061(2) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
Pd3 I1 Pd2 143.974(17) . .
C5 Pd2 N5 84.12(19) . .
C5 Pd2 N1 172.86(19) . .
N5 Pd2 N1 89.05(16) . .
C5 Pd2 I1 102.62(15) . .
N5 Pd2 I1 172.55(12) . .
N1 Pd2 I1 84.32(11) . .
C3 Pd3 N6 84.04(18) . .
C3 Pd3 N4 171.90(19) . .
N6 Pd3 N4 88.34(17) . .
C3 Pd3 I1 101.16(14) . .
N6 Pd3 I1 174.15(12) . .
N4 Pd3 I1 86.58(12) . .
C10 O1 C16 116.7(4) . .
C17 O2 C1 116.1(4) . .
C27 O3 C19 116.0(4) . .
C21 O4 C4 115.9(4) . .
C50 O7 C56 114.0(5) . .
C47 O8 C54 114.5(5) . .
C18 N1 C25 115.4(4) . .
C18 N1 Pd2 121.9(3) . .
C25 N1 Pd2 122.6(3) . .
C23 N2 C49 121.0(5) . .
C23 N2 C41 120.5(5) . .
C49 N2 C41 118.3(4) . .
C14 N3 C40 120.7(5) . .
C14 N3 C61 120.7(5) . .
C40 N3 C61 118.0(5) . .
C43 N4 C46 116.4(5) . .
C43 N4 Pd3 122.3(4) . .
C46 N4 Pd3 120.2(4) . .
C38 N5 C42 117.4(5) . .
C38 N5 Pd2 121.1(4) . .
C42 N5 Pd2 121.4(4) . .
C33 N6 C45 117.8(5) . .
C33 N6 Pd3 121.8(4) . .
C45 N6 Pd3 120.4(4) . .
C39 N7 C55 121.1(5) . .
C39 N7 C62 120.8(5) . .
C55 N7 C62 117.9(5) . .
C52 N8 C60 119.6(8) . .
C52 N8 C57 118.7(7) . .
C60 N8 C57 121.3(7) . .
O9 N9 O5 122.9(5) . .
O9 N9 C8 119.4(5) . .
O5 N9 C8 117.7(5) . .
O10 N10 O15 124.5(5) . .
O10 N10 C35 119.8(5) . .
O15 N10 C35 115.7(5) . .
O13 N11 O16 123.7(6) . .
O13 N11 C15 119.3(5) . .
O16 N11 C15 117.1(5) . .
O12 N12 O6 122.1(5) . .
O12 N12 C37 119.4(5) . .
O6 N12 C37 118.3(5) . .
C20 C1 C3 123.5(5) . .
C20 C1 O2 117.9(4) . .
C3 C1 O2 118.4(4) . .
C4 C3 C1 115.4(4) . .
C4 C3 Pd3 121.8(4) . .
C1 C3 Pd3 121.4(4) . .
C3 C4 C13 124.0(5) . .
C3 C4 O4 118.4(4) . .
C13 C4 O4 117.5(4) . .
C19 C5 C16 114.7(5) . .
C19 C5 Pd2 121.1(4) . .
C16 C5 Pd2 122.4(4) . .
C24 C8 C17 119.0(5) . .
C24 C8 N9 117.9(5) . .
C17 C8 N9 123.1(5) . .
O1 C10 C12 122.7(5) . .
O1 C10 C15 119.1(5) . .
C12 C10 C15 118.0(5) . .
C27 C11 C17 122.6(5) . .
C21 C12 C10 121.7(5) . .
C4 C13 C30 118.9(5) . .
N3 C14 C29 120.8(5) . .
N3 C14 C31 122.5(5) . .
C29 C14 C31 116.6(5) . .
C26 C15 C10 121.2(5) . .
C26 C15 N11 117.3(5) . .
C10 C15 N11 121.5(5) . .
C36 C16 C5 123.6(5) . .
C36 C16 O1 117.9(4) . .
C5 C16 O1 118.3(4) . .
O2 C17 C11 122.0(4) . .
O2 C17 C8 119.6(5) . .
C11 C17 C8 118.4(5) . .
N1 C18 C22 124.6(4) . .
C32 C19 C5 124.6(5) . .
C32 C19 O3 117.7(4) . .
C5 C19 O3 117.5(4) . .
C1 C20 C30 119.1(5) . .
O4 C21 C12 122.0(4) . .
O4 C21 C37 119.0(5) . .
C12 C21 C37 119.0(5) . .
C18 C22 C23 120.1(5) . .
N2 C23 C22 122.4(5) . .
N2 C23 C28 122.2(5) . .
C22 C23 C28 115.4(5) . .
C35 C24 C8 122.2(5) . .
N1 C25 C28 124.3(5) . .
C15 C26 C37 119.3(5) . .
O3 C27 C11 122.8(5) . .
O3 C27 C35 118.4(4) . .
C11 C27 C35 118.6(5) . .
C25 C28 C23 120.1(5) . .
C33 C29 C14 119.3(5) . .
C13 C30 C20 119.1(5) . .
C13 C30 C47 123.7(5) . .
C20 C30 C47 116.7(5) . .
C45 C31 C14 119.4(5) . .
C19 C32 C44 119.0(5) . .
N6 C33 C29 124.0(5) . .
C38 C34 C39 120.0(5) . .
C24 C35 C27 119.1(4) . .
C24 C35 N10 118.9(4) . .
C27 C35 N10 121.9(5) . .
C16 C36 C44 118.7(5) . .
C26 C37 C21 120.4(5) . .
C26 C37 N12 117.8(5) . .
C21 C37 N12 121.8(5) . .
N5 C38 C34 124.0(5) . .
N7 C39 C34 122.9(5) . .
N7 C39 C48 122.1(6) . .
C34 C39 C48 115.0(5) . .
N5 C42 C48 123.5(6) . .
N4 C43 C51 124.7(7) . .
C32 C44 C36 119.4(5) . .
C32 C44 C50 117.5(5) . .
C36 C44 C50 123.0(5) . .
N6 C45 C31 122.8(5) . .
N4 C46 C53 124.1(7) . .
O11 C47 O8 124.6(6) . .
O11 C47 C30 124.3(5) . .
O8 C47 C30 111.0(5) . .
C42 C48 C39 120.1(6) . .
O14 C50 O7 124.0(6) . .
O14 C50 C44 123.9(6) . .
O7 C50 C44 112.1(5) . .
C43 C51 C52 118.7(7) . .
N8 C52 C53 122.7(8) . .
N8 C52 C51 121.5(7) . .
C53 C52 C51 115.8(6) . .
C46 C53 C52 120.3(7) . .
C59 C54 O8 111.1(8) . .
C58 C56 O7 105.5(8) . .
F3 B1 F3 179.998(4) 2_566 .
F3 B1 F2 68.3(4) 2_566 .
F3 B1 F2 111.7(4) . .
F3 B1 F2 111.7(4) 2_566 2_566
F3 B1 F2 68.3(4) . 2_566
F2 B1 F2 180.0(5) . 2_566
F3 B1 F4 70.4(4) 2_566 2_566
F3 B1 F4 109.6(4) . 2_566
F2 B1 F4 108.5(4) . 2_566
F2 B1 F4 71.5(4) 2_566 2_566
F3 B1 F4 109.6(4) 2_566 .
F3 B1 F4 70.4(4) . .
F2 B1 F4 71.5(4) . .
F2 B1 F4 108.5(4) 2_566 .
F4 B1 F4 179.998(3) 2_566 .
F3 B1 F1 69.7(5) 2_566 .
F3 B1 F1 110.3(5) . .
F2 B1 F1 111.2(5) . .
F2 B1 F1 68.8(5) 2_566 .
F4 B1 F1 105.4(5) 2_566 .
F4 B1 F1 74.6(5) . .
F3 B1 F1 110.3(5) 2_566 2_566
F3 B1 F1 69.7(5) . 2_566
F2 B1 F1 68.8(5) . 2_566
F2 B1 F1 111.2(5) 2_566 2_566
F4 B1 F1 74.6(5) 2_566 2_566
F4 B1 F1 105.4(5) . 2_566
F1 B1 F1 180.0(4) . 2_566
F8 B2 F5 111.3(12) . .
F8 B2 F7 108.3(11) . .
F5 B2 F7 108.3(12) . .
F8 B2 F6 109.1(12) . .
F5 B2 F6 110.0(11) . .
F7 B2 F6 109.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Pd3 2.6071(5) .
I1 Pd2 2.6216(5) .
Pd2 C5 2.009(5) .
Pd2 N5 2.054(4) .
Pd2 N1 2.088(4) .
Pd3 C3 2.000(5) .
Pd3 N6 2.059(5) .
Pd3 N4 2.113(5) .
O1 C10 1.355(6) .
O1 C16 1.414(6) .
O2 C17 1.347(6) .
O2 C1 1.417(6) .
O3 C27 1.345(6) .
O3 C19 1.423(6) .
O4 C21 1.360(6) .
O4 C4 1.416(6) .
O5 N9 1.232(6) .
O6 N12 1.225(6) .
O7 C50 1.337(7) .
O7 C56 1.504(9) .
O8 C47 1.358(7) .
O8 C54 1.493(8) .
O9 N9 1.227(6) .
O10 N10 1.196(7) .
O11 C47 1.185(8) .
O12 N12 1.212(7) .
O13 N11 1.200(6) .
O14 C50 1.203(8) .
O15 N10 1.216(7) .
O16 N11 1.210(6) .
N1 C18 1.349(6) .
N1 C25 1.350(7) .
N2 C23 1.339(7) .
N2 C49 1.457(7) .
N2 C41 1.457(7) .
N3 C14 1.358(7) .
N3 C40 1.449(7) .
N3 C61 1.470(7) .
N4 C43 1.310(8) .
N4 C46 1.333(8) .
N5 C38 1.321(7) .
N5 C42 1.329(7) .
N6 C33 1.313(7) .
N6 C45 1.347(7) .
N7 C39 1.342(7) .
N7 C55 1.450(9) .
N7 C62 1.462(8) .
N8 C52 1.363(9) .
N8 C60 1.451(12) .
N8 C57 1.462(12) .
N9 C8 1.444(7) .
N10 C35 1.450(6) .
N11 C15 1.465(7) .
N12 C37 1.457(7) .
C1 C20 1.371(7) .
C1 C3 1.390(7) .
C3 C4 1.373(7) .
C4 C13 1.376(7) .
C5 C19 1.380(7) .
C5 C16 1.391(7) .
C8 C24 1.383(7) .
C8 C17 1.407(7) .
C10 C12 1.379(7) .
C10 C15 1.402(7) .
C11 C27 1.375(7) .
C11 C17 1.383(7) .
C12 C21 1.372(7) .
C13 C30 1.394(7) .
C14 C29 1.403(7) .
C14 C31 1.403(7) .
C15 C26 1.377(8) .
C16 C36 1.379(7) .
C18 C22 1.361(7) .
C19 C32 1.369(7) .
C20 C30 1.398(7) .
C21 C37 1.404(7) .
C22 C23 1.409(7) .
C23 C28 1.412(7) .
C24 C35 1.369(8) .
C25 C28 1.366(8) .
C26 C37 1.378(8) .
C27 C35 1.411(7) .
C29 C33 1.360(8) .
C30 C47 1.494(8) .
C31 C45 1.365(7) .
C32 C44 1.380(8) .
C34 C38 1.359(8) .
C34 C39 1.407(8) .
C36 C44 1.402(8) .
C39 C48 1.416(8) .
C42 C48 1.356(8) .
C43 C51 1.379(9) .
C44 C50 1.491(8) .
C46 C53 1.358(9) .
C51 C52 1.411(11) .
C52 C53 1.386(10) .
C54 C59 1.338(13) .
C56 C58 1.427(13) .
B1 F3 1.345(7) 2_566
B1 F3 1.345(7) .
B1 F2 1.366(6) .
B1 F2 1.366(6) 2_566
B1 F4 1.414(7) 2_566
B1 F4 1.414(7) .
B1 F1 1.424(8) .
B1 F1 1.424(8) 2_566
B2 F8 1.389(16) .
B2 F5 1.394(17) .
B2 F7 1.397(18) .
B2 F6 1.404(18) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.017 0.305 0.789 11 1 ' '
2 -0.017 0.695 0.211 11 1 ' '
3 0.215 0.117 0.957 15 1 ' '
4 0.500 1.000 0.500 192 39 ' '
5 0.455 0.692 0.694 14 1 ' '
6 0.545 0.308 0.306 14 1 ' '
7 0.785 0.882 0.043 15 1 ' '
