#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113081.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_7113081
loop_
_publ_author_name
'Forgan, Ross S.'
'Friedman, Douglas C.'
'Stern, Charlotte L.'
'Bruns, Carson J.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Directed self-assembly of a ring-in-ring complex.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5861
_journal_page_last               5863
_journal_paper_doi               10.1039/c0cc00776e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C117 H162.5 F48 N18.5 O15.5 P8 Pd2'
_chemical_formula_weight         3448.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.9360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2493(3)
_cell_length_b                   17.8612(3)
_cell_length_c                   23.4887(3)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.32
_cell_volume                     7646.2(2)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            139290
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.224
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         23188
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1861P)²+3.3797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                13668
_reflns_number_total             23188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00776e.txt
_cod_data_source_block           n0049
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C117 H162.50 F48 N18.50 O15.50 P8 Pd2'
_cod_database_code               7113081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.33701(2) 0.51212(2) 0.154368(15) 0.03506(14) Uani 1 1 d . . .
P1 P 0.68101(11) 0.52494(9) 0.12744(7) 0.0535(4) Uani 1 1 d D . .
P2 P 0.34738(11) 0.25827(9) 0.13180(8) 0.0575(4) Uani 1 1 d . . .
P3 P 0.0000 0.5000 0.5000 0.0779(10) Uani 1 2 d S . .
O1 O 0.4379(2) 0.3534(2) 0.37532(17) 0.0479(9) Uani 1 1 d . E .
O2 O 0.5265(3) 0.2512(3) 0.3102(2) 0.0660(13) Uani 1 1 d . . .
O3 O 0.6575(3) 0.2859(2) 0.2558(2) 0.0703(14) Uani 1 1 d . . .
O4A O 0.8147(5) 0.3055(3) 0.2858(3) 0.0274(15) Uani 0.50 1 d P A 11
O4B O 0.8194(9) 0.3446(13) 0.2935(9) 0.193(13) Uani 0.50 1 d PD B 12
O5 O 0.3914(2) 0.6135(2) 0.52828(19) 0.0484(9) Uani 1 1 d . . .
O6 O 0.2765(2) 0.7108(2) 0.56126(17) 0.0517(10) Uani 1 1 d . . .
O7 O 0.1380(2) 0.6705(3) 0.59732(19) 0.0571(11) Uani 1 1 d . . .
O8 O 0.1589(4) 0.2985(4) 0.5825(3) 0.075(2) Uani 0.75 1 d P C 8
F1 F 0.6936(3) 0.4839(3) 0.18647(18) 0.0823(15) Uani 1 1 d D . .
F2 F 0.6134(3) 0.4749(3) 0.1101(3) 0.130(3) Uani 1 1 d D . .
F3 F 0.6685(3) 0.5663(2) 0.06790(17) 0.0855(14) Uani 1 1 d D . .
F4 F 0.7502(3) 0.5767(3) 0.1426(2) 0.1070(19) Uani 1 1 d D . .
F5 F 0.7326(3) 0.4663(3) 0.09983(19) 0.0799(13) Uani 1 1 d D . .
F6 F 0.6308(4) 0.5847(3) 0.1552(2) 0.142(3) Uani 1 1 d D . .
F7 F 0.3680(3) 0.1808(3) 0.1043(4) 0.144(3) Uani 1 1 d . . .
F8 F 0.4325(3) 0.2802(3) 0.1414(3) 0.115(2) Uani 1 1 d . . .
F9 F 0.3454(6) 0.2939(4) 0.0703(2) 0.183(4) Uani 1 1 d . . .
F10 F 0.3291(3) 0.3377(3) 0.1555(2) 0.0930(17) Uani 1 1 d . . .
F11 F 0.2630(2) 0.2377(2) 0.12177(18) 0.0678(11) Uani 1 1 d . . .
F12 F 0.3478(4) 0.2229(4) 0.1914(3) 0.129(3) Uani 1 1 d . . .
F13 F 0.0594(4) 0.5658(7) 0.5086(4) 0.1043(18) Uani 0.618(5) 1 d P D 1
F14 F 0.0553(4) 0.4544(7) 0.4633(4) 0.1043(18) Uani 0.618(5) 1 d P D 1
F15 F 0.0334(4) 0.4556(7) 0.5554(4) 0.1043(18) Uani 0.618(5) 1 d P D 1
F13B F 0.0653(6) 0.5390(11) 0.4716(7) 0.1043(18) Uani 0.382(5) 1 d P D 2
F14B F 0.0548(6) 0.4286(10) 0.5140(6) 0.1043(18) Uani 0.382(5) 1 d P D 2
F15B F 0.0239(6) 0.5334(11) 0.5603(6) 0.1043(18) Uani 0.382(5) 1 d P D 2
N1 N 0.2362(3) 0.5147(3) 0.1100(2) 0.0464(11) Uani 1 1 d . . .
N2 N 0.3823(3) 0.5274(3) 0.0760(2) 0.0527(13) Uani 1 1 d . . .
N3 N 0.2950(2) 0.5052(2) 0.23296(18) 0.0336(8) Uani 1 1 d . . .
N4 N 0.2056(2) 0.4979(2) 0.52132(18) 0.0363(9) Uani 1 1 d . . .
N6 N 0.2469(2) 0.4983(2) 0.62072(17) 0.0329(9) Uani 1 1 d . . .
N5 N 0.4371(2) 0.5084(2) 0.19680(17) 0.0311(8) Uani 1 1 d . . .
N7 N 0.5560(4) 0.7348(3) 0.3341(3) 0.0677(16) Uani 1 1 d . . .
N8 N 0.1288(4) 0.4719(4) 0.7052(3) 0.0772(19) Uani 1 1 d . . .
N9 N 0.0694(7) 0.5190(6) 0.2225(5) 0.127(4) Uani 1 1 d . . .
C1 C 0.2539(4) 0.5117(4) 0.0479(3) 0.0635(18) Uani 1 1 d . . .
H1A H 0.2616 0.4589 0.0367 0.076 Uiso 1 1 calc R . .
H1B H 0.2119 0.5316 0.0243 0.076 Uiso 1 1 calc R . .
C2 C 0.3215(4) 0.5564(5) 0.0369(3) 0.0665(19) Uani 1 1 d . . .
H2A H 0.3344 0.5507 -0.0033 0.080 Uiso 1 1 calc R . .
H2B H 0.3129 0.6102 0.0444 0.080 Uiso 1 1 calc R . .
C3 C 0.1902(3) 0.4491(4) 0.1232(3) 0.0575(16) Uani 1 1 d . . .
H3A H 0.1768 0.4518 0.1630 0.086 Uiso 1 1 calc R . .
H3B H 0.2179 0.4030 0.1173 0.086 Uiso 1 1 calc R . .
H3C H 0.1457 0.4492 0.0981 0.086 Uiso 1 1 calc R . .
C4 C 0.1971(4) 0.5858(5) 0.1199(3) 0.069(2) Uani 1 1 d . . .
H4A H 0.1521 0.5878 0.0952 0.103 Uiso 1 1 calc R . .
H4B H 0.2288 0.6281 0.1111 0.103 Uiso 1 1 calc R . .
H4C H 0.1844 0.5886 0.1599 0.103 Uiso 1 1 calc R . .
C5 C 0.4425(4) 0.5866(4) 0.0758(3) 0.0675(18) Uani 1 1 d . . .
H5A H 0.4851 0.5696 0.0995 0.101 Uiso 1 1 calc R . .
H5B H 0.4242 0.6337 0.0911 0.101 Uiso 1 1 calc R . .
H5C H 0.4571 0.5945 0.0367 0.101 Uiso 1 1 calc R . .
C6 C 0.4165(4) 0.4581(4) 0.0565(3) 0.0602(16) Uani 1 1 d . . .
H6A H 0.3792 0.4187 0.0521 0.090 Uiso 1 1 calc R . .
H6B H 0.4549 0.4422 0.0847 0.090 Uiso 1 1 calc R . .
H6C H 0.4382 0.4670 0.0199 0.090 Uiso 1 1 calc R . .
C7 C 0.2943(3) 0.4398(3) 0.2624(2) 0.0377(10) Uani 1 1 d . . .
H7 H 0.3059 0.3948 0.2433 0.045 Uiso 1 1 calc R . .
C8 C 0.2775(3) 0.4361(3) 0.3187(2) 0.0370(10) Uani 1 1 d . . .
H8 H 0.2783 0.3892 0.3379 0.044 Uiso 1 1 calc R . .
C9 C 0.2594(3) 0.5010(2) 0.3475(2) 0.0313(9) Uani 1 1 d . . .
C10 C 0.2588(3) 0.5684(3) 0.3169(2) 0.0384(10) Uani 1 1 d . . .
H10 H 0.2460 0.6139 0.3348 0.046 Uiso 1 1 calc R . .
C11 C 0.2770(3) 0.5680(3) 0.2600(2) 0.0383(10) Uani 1 1 d . . .
H11 H 0.2767 0.6140 0.2397 0.046 Uiso 1 1 calc R . .
C12 C 0.2421(2) 0.4997(3) 0.4086(2) 0.0310(9) Uani 1 1 d . . .
C13 C 0.2267(3) 0.4319(3) 0.4365(2) 0.0371(10) Uani 1 1 d . . .
H13 H 0.2291 0.3856 0.4167 0.045 Uiso 1 1 calc R . .
C14 C 0.2083(3) 0.4336(3) 0.4922(2) 0.0400(11) Uani 1 1 d . . .
H14 H 0.1972 0.3880 0.5107 0.048 Uiso 1 1 calc R . .
C15 C 0.2209(3) 0.5640(3) 0.4961(2) 0.0369(10) Uani 1 1 d . . .
H15 H 0.2188 0.6093 0.5172 0.044 Uiso 1 1 calc R . .
C16 C 0.2393(3) 0.5655(3) 0.4401(2) 0.0359(10) Uani 1 1 d . . .
H16 H 0.2502 0.6120 0.4227 0.043 Uiso 1 1 calc R . .
C17 C 0.1825(3) 0.4987(3) 0.5802(2) 0.0406(12) Uani 1 1 d . . .
H17A H 0.1517 0.4542 0.5869 0.049 Uiso 1 1 calc R . .
H17B H 0.1527 0.5439 0.5864 0.049 Uiso 1 1 calc R . .
C18 C 0.4667(3) 0.5707(3) 0.2172(2) 0.0385(11) Uani 1 1 d . . .
H18 H 0.4432 0.6169 0.2078 0.046 Uiso 1 1 calc R . .
C19 C 0.5310(3) 0.5720(3) 0.2522(2) 0.0364(10) Uani 1 1 d . . .
H19 H 0.5508 0.6181 0.2660 0.044 Uiso 1 1 calc R . .
C20 C 0.5654(2) 0.5051(2) 0.26630(19) 0.0277(8) Uani 1 1 d . . .
C21 C 0.5348(3) 0.4394(3) 0.2433(2) 0.0344(10) Uani 1 1 d . . .
H21 H 0.5577 0.3925 0.2512 0.041 Uiso 1 1 calc R . .
C22 C 0.4713(3) 0.4428(3) 0.2093(2) 0.0371(10) Uani 1 1 d . . .
H22 H 0.4508 0.3977 0.1941 0.045 Uiso 1 1 calc R . .
C23 C 0.6317(2) 0.5039(2) 0.30511(19) 0.0274(8) Uani 1 1 d . . .
C24 C 0.6648(3) 0.5698(3) 0.3246(3) 0.0454(13) Uani 1 1 d . . .
H24 H 0.6450 0.6166 0.3123 0.055 Uiso 1 1 calc R . .
C25 C 0.7255(3) 0.5680(3) 0.3613(3) 0.0469(14) Uani 1 1 d . . .
H25 H 0.7481 0.6133 0.3741 0.056 Uiso 1 1 calc R . .
C26 C 0.7231(3) 0.4370(3) 0.3610(2) 0.0481(15) Uani 1 1 d . . .
H26 H 0.7444 0.3910 0.3737 0.058 Uiso 1 1 calc R . .
C27 C 0.6622(4) 0.4364(3) 0.3243(2) 0.0487(15) Uani 1 1 d . . .
H27 H 0.6409 0.3903 0.3121 0.058 Uiso 1 1 calc R . .
C28 C 0.4100(2) 0.5016(2) 0.4776(2) 0.0325(10) Uani 1 1 d . . .
C29 C 0.3946(2) 0.4606(3) 0.5273(2) 0.0353(10) Uani 1 1 d . E .
H29 H 0.3857 0.4858 0.5619 0.042 Uiso 1 1 calc R . .
C30 C 0.3927(3) 0.3848(3) 0.5247(2) 0.0419(11) Uani 1 1 d . . .
H30 H 0.3824 0.3571 0.5579 0.050 Uiso 1 1 calc R E .
C31 C 0.4057(3) 0.3460(3) 0.4739(2) 0.0428(11) Uani 1 1 d . E .
H31 H 0.4030 0.2929 0.4730 0.051 Uiso 1 1 calc R . .
C32 C 0.4223(3) 0.3847(3) 0.4259(2) 0.0379(10) Uani 1 1 d . . .
C33 C 0.4255(2) 0.4647(3) 0.4269(2) 0.0335(10) Uani 1 1 d . E .
C34 C 0.4423(3) 0.5068(3) 0.3780(2) 0.0409(11) Uani 1 1 d . . .
H34 H 0.4530 0.4819 0.3436 0.049 Uiso 1 1 calc R E .
C35 C 0.4429(3) 0.5828(3) 0.3804(3) 0.0527(15) Uani 1 1 d . E .
H35 H 0.4544 0.6105 0.3475 0.063 Uiso 1 1 calc R . .
C36 C 0.4271(3) 0.6215(3) 0.4301(3) 0.0488(14) Uani 1 1 d . . .
H36 H 0.4279 0.6746 0.4308 0.059 Uiso 1 1 calc R E .
C37 C 0.4103(2) 0.5819(3) 0.4781(2) 0.0386(11) Uani 1 1 d . E .
C38A C 0.3888(9) 0.6966(8) 0.5187(6) 0.044(3) Uani 0.50 1 d P E 7
H38A H 0.4387 0.7182 0.5179 0.052 Uiso 0.50 1 calc PR E 7
H38B H 0.3607 0.7094 0.4829 0.052 Uiso 0.50 1 calc PR E 7
C39A C 0.3501(6) 0.7225(6) 0.5701(5) 0.045(2) Uani 0.50 1 d P E 7
H39A H 0.3686 0.6944 0.6042 0.054 Uiso 0.50 1 calc PR E 7
H39B H 0.3598 0.7764 0.5767 0.054 Uiso 0.50 1 calc PR E 7
C38B C 0.4018(8) 0.6912(8) 0.5448(6) 0.040(3) Uani 0.50 1 d P E 8
H38C H 0.4455 0.7117 0.5270 0.048 Uiso 0.50 1 calc PR E 8
H38D H 0.4101 0.6947 0.5867 0.048 Uiso 0.50 1 calc PR E 8
C39B C 0.3364(6) 0.7354(6) 0.5266(5) 0.043(2) Uani 0.50 1 d P E 8
H39C H 0.3460 0.7895 0.5325 0.052 Uiso 0.50 1 calc PR E 8
H39D H 0.3235 0.7269 0.4856 0.052 Uiso 0.50 1 calc PR E 8
C40 C 0.2223(5) 0.7633(4) 0.5691(6) 0.115(4) Uani 1 1 d . E .
H40A H 0.2240 0.8024 0.5393 0.138 Uiso 1 1 calc R F 9
H40B H 0.2307 0.7876 0.6067 0.138 Uiso 1 1 calc R F 9
C41A C 0.1472(9) 0.7254(9) 0.5657(7) 0.053(5) Uani 0.50 1 d P E 9
H41A H 0.1100 0.7636 0.5742 0.064 Uiso 0.50 1 calc PR E 9
H41B H 0.1368 0.7090 0.5258 0.064 Uiso 0.50 1 calc PR E 9
C41B C 0.1598(11) 0.7537(11) 0.5846(11) 0.079(6) Uani 0.50 1 d P E 10
H41C H 0.1248 0.7737 0.5547 0.095 Uiso 0.50 1 calc PR E 10
H41D H 0.1539 0.7837 0.6195 0.095 Uiso 0.50 1 calc PR E 10
C42 C 0.0874(3) 0.6733(4) 0.6410(3) 0.0622(17) Uani 1 1 d . . .
H42A H 0.0791 0.6220 0.6554 0.075 Uiso 1 1 calc R . .
H42B H 0.0398 0.6928 0.6252 0.075 Uiso 1 1 calc R . .
C43 C 0.4279(4) 0.2726(3) 0.3703(3) 0.0593(17) Uani 1 1 d . . .
H43A H 0.3762 0.2591 0.3761 0.071 Uiso 1 1 calc R E .
H43B H 0.4596 0.2465 0.3995 0.071 Uiso 1 1 calc R . .
C44 C 0.4482(4) 0.2504(4) 0.3123(3) 0.068(2) Uani 1 1 d . E .
H44A H 0.4292 0.1996 0.3033 0.082 Uiso 1 1 calc R . .
H44B H 0.4262 0.2857 0.2838 0.082 Uiso 1 1 calc R . .
C45 C 0.5493(5) 0.2130(4) 0.2620(4) 0.078(2) Uani 1 1 d . . .
H45A H 0.5294 0.2383 0.2270 0.094 Uiso 1 1 calc R . .
H45B H 0.5301 0.1612 0.2620 0.094 Uiso 1 1 calc R . .
C46 C 0.6307(5) 0.2116(4) 0.2624(4) 0.071(2) Uani 1 1 d . . .
H46A H 0.6508 0.1902 0.2988 0.085 Uiso 1 1 calc R . .
H46B H 0.6467 0.1796 0.2309 0.085 Uiso 1 1 calc R . .
C47 C 0.7123(5) 0.2913(5) 0.2188(4) 0.076(2) Uani 1 1 d D . .
H47A H 0.7190 0.3446 0.2088 0.091 Uiso 1 1 calc R G 11
H47B H 0.6974 0.2642 0.1833 0.091 Uiso 1 1 calc R G 11
C48A C 0.7838(5) 0.2607(5) 0.2418(4) 0.0262(17) Uani 0.50 1 d P A 11
H48A H 0.7763 0.2094 0.2564 0.031 Uiso 0.50 1 calc PR A 11
H48B H 0.8183 0.2575 0.2107 0.031 Uiso 0.50 1 calc PR A 11
C49A C 0.8831(15) 0.2741(9) 0.3072(12) 0.048(4) Uani 0.50 1 d P . 11
H49A H 0.9187 0.2731 0.2768 0.057 Uiso 0.50 1 calc PR . 11
H49B H 0.8757 0.2223 0.3207 0.057 Uiso 0.50 1 calc PR . 11
C48B C 0.7807(10) 0.3224(19) 0.2407(9) 0.37(5) Uani 0.50 1 d PD B 12
H48C H 0.7836 0.3688 0.2177 0.447 Uiso 0.50 1 calc PR B 12
H48D H 0.8165 0.2880 0.2243 0.447 Uiso 0.50 1 calc PR B 12
C49B C 0.8909(14) 0.3033(17) 0.3106(11) 0.097(10) Uani 0.50 1 d P . 12
H49C H 0.8822 0.2486 0.3119 0.117 Uiso 0.50 1 calc PR . 12
H49D H 0.9284 0.3134 0.2825 0.117 Uiso 0.50 1 calc PR . 12
C50 C 0.0365(7) 0.2696(8) 0.5325(5) 0.091(4) Uani 0.75 1 d P C 8
H50A H 0.0602 0.2478 0.4998 0.137 Uiso 0.75 1 calc PR C 8
H50B H 0.0099 0.3150 0.5203 0.137 Uiso 0.75 1 calc PR C 8
H50C H 0.0021 0.2333 0.5474 0.137 Uiso 0.75 1 calc PR C 8
C51 C 0.0933(6) 0.2890(6) 0.5778(5) 0.075(3) Uani 0.75 1 d P C 8
H51A H 0.0740 0.3360 0.5936 0.090 Uiso 0.75 1 calc PR C 8
H51B H 0.0852 0.2506 0.6073 0.090 Uiso 0.75 1 calc PR C 8
C52 C 0.2686(8) 0.2208(9) 0.5456(14) 0.141(10) Uani 0.75 1 d P C 8
H52A H 0.2754 0.2288 0.5049 0.211 Uiso 0.75 1 calc PR C 8
H52B H 0.2894 0.1722 0.5572 0.211 Uiso 0.75 1 calc PR C 8
H52C H 0.2936 0.2607 0.5677 0.211 Uiso 0.75 1 calc PR C 8
C53 C 0.1885(12) 0.2220(9) 0.5562(11) 0.168(9) Uani 0.75 1 d P C 8
H53A H 0.1779 0.1805 0.5824 0.202 Uiso 0.75 1 calc PR C 8
H53B H 0.1607 0.2122 0.5196 0.202 Uiso 0.75 1 calc PR C 8
C54 C 0.5041(5) 0.7697(4) 0.3367(4) 0.073(2) Uani 1 1 d . . .
C55 C 0.4364(7) 0.8154(6) 0.3413(6) 0.124(4) Uani 1 1 d . . .
H55A H 0.3932 0.7844 0.3317 0.186 Uiso 1 1 calc R . .
H55B H 0.4375 0.8577 0.3147 0.186 Uiso 1 1 calc R . .
H55C H 0.4339 0.8343 0.3803 0.186 Uiso 1 1 calc R . .
C56 C 0.1257(5) 0.5039(5) 0.7476(5) 0.084(3) Uani 1 1 d . . .
C57 C 0.1185(6) 0.5494(8) 0.8011(5) 0.123(4) Uani 1 1 d . . .
H57A H 0.0857 0.5919 0.7930 0.184 Uiso 1 1 calc R . .
H57B H 0.1670 0.5680 0.8145 0.184 Uiso 1 1 calc R . .
H57C H 0.0983 0.5180 0.8307 0.184 Uiso 1 1 calc R . .
C58 C 0.0655(5) 0.5189(5) 0.2728(4) 0.077(2) Uani 1 1 d . . .
C59 C 0.0552(4) 0.5201(5) 0.3320(4) 0.077(2) Uani 1 1 d . . .
H59A H 0.0026 0.5193 0.3384 0.115 Uiso 1 1 calc R . .
H59B H 0.0772 0.5656 0.3487 0.115 Uiso 1 1 calc R . .
H59C H 0.0786 0.4760 0.3499 0.115 Uiso 1 1 calc R . .
P4 P 1.0210(6) 0.6102(7) -0.0059(5) 0.073(3) Uani 0.275(4) 1 d PD H 1
F16 F 0.9770(10) 0.6780(8) -0.0287(7) 0.094(2) Uani 0.275(4) 1 d PD H 1
F20 F 1.0551(10) 0.5900(10) -0.0649(6) 0.094(2) Uani 0.275(4) 1 d PD H 1
F17 F 1.0945(8) 0.6500(9) 0.0143(7) 0.094(2) Uani 0.275(4) 1 d PD H 1
F18 F 0.9893(10) 0.6310(10) 0.0519(7) 0.094(2) Uani 0.275(4) 1 d PD H 1
F19 F 1.0551(12) 0.5373(10) 0.0201(10) 0.094(2) Uani 0.275(4) 1 d PD H 1
F21 F 0.9468(8) 0.5663(10) -0.0254(8) 0.094(2) Uani 0.275(4) 1 d PD H 1
P4A P 0.9978(7) 0.5968(8) -0.0070(6) 0.073(3) Uani 0.225(4) 1 d PD H 2
F16A F 0.9238(10) 0.6382(11) -0.0204(9) 0.094(2) Uani 0.225(4) 1 d PD H 2
F20A F 1.0136(12) 0.5889(11) -0.0732(7) 0.094(2) Uani 0.225(4) 1 d PD H 2
F17A F 1.0517(11) 0.6624(10) 0.0058(9) 0.094(2) Uani 0.225(4) 1 d PD H 2
F18A F 0.9745(13) 0.6054(12) 0.0561(7) 0.094(2) Uani 0.225(4) 1 d PD H 2
F19A F 1.0633(12) 0.5460(13) 0.0109(12) 0.094(2) Uani 0.225(4) 1 d PD . 2
F21A F 0.9472(11) 0.5249(10) -0.0192(10) 0.094(2) Uani 0.225(4) 1 d PD . 2
P5 P 0.14624(11) 0.26336(12) 0.33253(13) 0.0393(7) Uani 0.663(5) 1 d PD I 5
F22 F 0.1347(4) 0.3509(3) 0.3270(4) 0.074(3) Uani 0.663(5) 1 d PD I 5
F23 F 0.2252(3) 0.2761(3) 0.3640(3) 0.074(2) Uani 0.663(5) 1 d PD I 5
F24 F 0.1579(4) 0.1750(4) 0.3407(4) 0.0405(15) Uani 0.663(5) 1 d PD I 5
F26 F 0.0669(4) 0.2484(6) 0.3050(6) 0.078(4) Uani 0.663(5) 1 d PD I 5
F25 F 0.1103(4) 0.2641(4) 0.3923(3) 0.089(2) Uani 0.663(5) 1 d PD I 5
F27 F 0.1837(5) 0.2630(5) 0.2733(3) 0.090(3) Uani 0.663(5) 1 d PD I 5
P5A P 0.1444(4) 0.2733(3) 0.2935(3) 0.0630(18) Uani 0.337(5) 1 d PD I 6
F22A F 0.2305(6) 0.2673(7) 0.2983(7) 0.082(5) Uani 0.337(5) 1 d PD I 6
F23A F 0.1378(8) 0.2243(6) 0.2379(4) 0.072(4) Uani 0.337(5) 1 d PD I 6
F24A F 0.1448(7) 0.3457(6) 0.2573(6) 0.086(5) Uani 0.337(5) 1 d PD I 6
F26A F 0.1501(9) 0.3197(10) 0.3513(6) 0.091(6) Uani 0.337(5) 1 d PD I 6
F25A F 0.0617(8) 0.2707(12) 0.2949(8) 0.075(7) Uani 0.337(5) 1 d PD I 6
F27A F 0.1570(12) 0.1959(9) 0.3289(8) 0.070(7) Uani 0.337(5) 1 d PD I 6
N10 N 0.2432(13) 0.2456(11) 0.4828(10) 0.059(6) Uani 0.25 1 d P J 7
C60 C 0.3106(19) 0.1927(19) 0.5715(12) 0.059(7) Uani 0.25 1 d P J 7
H60A H 0.3110 0.2450 0.5841 0.089 Uiso 0.25 1 calc PR J 7
H60B H 0.3574 0.1690 0.5831 0.089 Uiso 0.25 1 calc PR J 7
H60C H 0.2705 0.1659 0.5888 0.089 Uiso 0.25 1 calc PR J 7
C61 C 0.303(6) 0.191(6) 0.530(3) 0.24(6) Uani 0.25 1 d P J 7
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'
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
N5 Pd1 N3 85.66(16) . .
N5 Pd1 N1 178.85(19) . .
N3 Pd1 N1 95.28(19) . .
N5 Pd1 N2 92.90(18) . .
N3 Pd1 N2 175.6(2) . .
N1 Pd1 N2 86.2(2) . .
F2 P1 F5 89.5(4) . .
F2 P1 F6 91.6(5) . .
F5 P1 F6 178.8(4) . .
F2 P1 F1 92.4(3) . .
F5 P1 F1 89.4(2) . .
F6 P1 F1 90.7(3) . .
F2 P1 F3 87.7(3) . .
F5 P1 F3 90.5(3) . .
F6 P1 F3 89.4(3) . .
F1 P1 F3 179.9(3) . .
F2 P1 F4 177.8(4) . .
F5 P1 F4 89.7(3) . .
F6 P1 F4 89.2(4) . .
F1 P1 F4 89.7(3) . .
F3 P1 F4 90.2(3) . .
F12 P2 F10 92.3(4) . .
F12 P2 F9 178.9(4) . .
F10 P2 F9 88.0(4) . .
F12 P2 F7 91.3(5) . .
F10 P2 F7 176.1(4) . .
F9 P2 F7 88.5(5) . .
F12 P2 F11 90.0(3) . .
F10 P2 F11 92.3(2) . .
F9 P2 F11 88.9(4) . .
F7 P2 F11 89.2(3) . .
F12 P2 F8 90.7(4) . .
F10 P2 F8 87.2(3) . .
F9 P2 F8 90.4(4) . .
F7 P2 F8 91.3(3) . .
F11 P2 F8 179.2(3) . .
F13B P3 F13B 179.998(3) . 3_566
F13B P3 F15B 91.8(8) . .
F13B P3 F15B 88.2(8) 3_566 .
F13B P3 F15B 88.2(8) . 3_566
F13B P3 F15B 91.8(8) 3_566 3_566
F15B P3 F15B 179.999(3) . 3_566
F13B P3 F14 58.4(8) . .
F13B P3 F14 121.6(8) 3_566 .
F15B P3 F14 121.9(6) . .
F15B P3 F14 58.1(5) 3_566 .
F13B P3 F14 121.6(8) . 3_566
F13B P3 F14 58.4(8) 3_566 3_566
F15B P3 F14 58.1(6) . 3_566
F15B P3 F14 121.9(6) 3_566 3_566
F14 P3 F14 179.999(2) . 3_566
F13B P3 F13 143.1(6) . 3_566
F13B P3 F13 36.9(6) 3_566 3_566
F15B P3 F13 123.0(6) . 3_566
F15B P3 F13 57.0(6) 3_566 3_566
F14 P3 F13 90.0(5) . 3_566
F14 P3 F13 90.0(5) 3_566 3_566
F13B P3 F13 36.9(6) . .
F13B P3 F13 143.1(6) 3_566 .
F15B P3 F13 57.0(6) . .
F15B P3 F13 123.0(6) 3_566 .
F14 P3 F13 90.0(5) . .
F14 P3 F13 90.0(5) 3_566 .
F13 P3 F13 179.996(2) 3_566 .
F13B P3 F15 72.6(6) . 3_566
F13B P3 F15 107.4(6) 3_566 3_566
F15B P3 F15 127.8(7) . 3_566
F15B P3 F15 52.2(7) 3_566 3_566
F14 P3 F15 92.2(5) . 3_566
F14 P3 F15 87.8(5) 3_566 3_566
F13 P3 F15 91.9(5) 3_566 3_566
F13 P3 F15 88.1(5) . 3_566
F13B P3 F15 107.4(6) . .
F13B P3 F15 72.6(6) 3_566 .
F15B P3 F15 52.2(7) . .
F15B P3 F15 127.8(7) 3_566 .
F14 P3 F15 87.8(5) . .
F14 P3 F15 92.2(5) 3_566 .
F13 P3 F15 88.1(5) 3_566 .
F13 P3 F15 91.9(5) . .
F15 P3 F15 180.0(4) 3_566 .
F13B P3 F14B 92.2(8) . 3_566
F13B P3 F14B 87.8(8) 3_566 3_566
F15B P3 F14B 91.4(8) . 3_566
F15B P3 F14B 88.7(8) 3_566 3_566
F14 P3 F14B 133.4(6) . 3_566
F14 P3 F14B 46.6(6) 3_566 3_566
F13 P3 F14B 98.2(6) 3_566 3_566
F13 P3 F14B 81.8(6) . 3_566
F15 P3 F14B 42.1(5) 3_566 3_566
F15 P3 F14B 137.9(5) . 3_566
F13B P3 F14B 87.8(8) . .
F13B P3 F14B 92.2(8) 3_566 .
F15B P3 F14B 88.7(8) . .
F15B P3 F14B 91.3(8) 3_566 .
F14 P3 F14B 46.6(6) . .
F14 P3 F14B 133.4(6) 3_566 .
F13 P3 F14B 81.8(6) 3_566 .
F13 P3 F14B 98.2(6) . .
F15 P3 F14B 137.9(5) 3_566 .
F15 P3 F14B 42.1(5) . .
F14B P3 F14B 179.999(4) 3_566 .
C32 O1 C43 116.6(5) . .
C45 O2 C44 111.2(5) . .
C47 O3 C46 113.7(5) . .
C48A O4A C49A 110.1(9) . .
C48B O4B C49B 117.6(19) . .
C37 O5 C38B 126.2(7) . .
C37 O5 C38A 106.6(7) . .
C38B O5 C38A 25.4(5) . .
C39A O6 C40 125.6(7) . .
C39A O6 C39B 44.0(7) . .
C40 O6 C39B 115.5(7) . .
C41A O7 C42 121.1(8) . .
C41A O7 C41B 25.8(11) . .
C42 O7 C41B 106.6(8) . .
C51 O8 C53 101.3(11) . .
C4 N1 C3 111.2(6) . .
C4 N1 C1 108.1(5) . .
C3 N1 C1 109.0(5) . .
C4 N1 Pd1 111.3(4) . .
C3 N1 Pd1 112.0(4) . .
C1 N1 Pd1 104.9(4) . .
C6 N2 C2 114.4(5) . .
C6 N2 C5 105.3(5) . .
C2 N2 C5 105.6(5) . .
C6 N2 Pd1 111.1(4) . .
C2 N2 Pd1 105.9(4) . .
C5 N2 Pd1 114.5(4) . .
C11 N3 C7 118.1(4) . .
C11 N3 Pd1 119.4(3) . .
C7 N3 Pd1 121.8(3) . .
C14 N4 C15 120.7(5) . .
C14 N4 C17 120.7(4) . .
C15 N4 C17 118.5(4) . .
C26 N6 C25 121.3(4) 3_666 3_666
C26 N6 C17 120.1(4) 3_666 .
C25 N6 C17 118.6(4) 3_666 .
C18 N5 C22 118.6(4) . .
C18 N5 Pd1 119.4(3) . .
C22 N5 Pd1 121.8(3) . .
C2 C1 N1 111.4(5) . .
C2 C1 H1A 109.4 . .
N1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
N1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 107.4(6) . .
N2 C2 H2A 110.2 . .
C1 C2 H2A 110.2 . .
N2 C2 H2B 110.2 . .
C1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 122.7(5) . .
N3 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C7 C8 C9 119.9(5) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 117.5(5) . .
C8 C9 C12 121.7(4) . .
C10 C9 C12 120.8(4) . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
N3 C11 C10 122.4(5) . .
N3 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C16 C12 C13 117.8(5) . .
C16 C12 C9 121.1(4) . .
C13 C12 C9 121.1(4) . .
C14 C13 C12 119.2(5) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
N4 C14 C13 121.7(5) . .
N4 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
N4 C15 C16 120.0(5) . .
N4 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C12 120.6(5) . .
C15 C16 H16 119.7 . .
C12 C16 H16 119.7 . .
N4 C17 N6 110.5(4) . .
N4 C17 H17A 109.5 . .
N6 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
N5 C18 C19 122.9(4) . .
N5 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C20 C19 C18 119.0(4) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 117.8(4) . .
C19 C20 C23 120.6(4) . .
C21 C20 C23 121.7(4) . .
C22 C21 C20 119.7(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N5 C22 C21 122.0(4) . .
N5 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C24 C23 C27 117.9(5) . .
C24 C23 C20 121.3(4) . .
C27 C23 C20 120.9(4) . .
C25 C24 C23 120.7(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
N6 C25 C24 119.7(5) 3_666 .
N6 C25 H25 120.1 3_666 .
C24 C25 H25 120.1 . .
N6 C26 C27 120.8(4) 3_666 .
N6 C26 H26 119.6 3_666 .
C27 C26 H26 119.6 . .
C26 C27 C23 119.6(5) . .
C26 C27 H27 120.2 . .
C23 C27 H27 120.2 . .
C33 C28 C29 120.8(4) . .
C33 C28 C37 118.5(5) . .
C29 C28 C37 120.7(5) . .
C30 C29 C28 119.0(5) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 121.6(5) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C32 C31 C30 120.1(5) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
O1 C32 C31 125.3(5) . .
O1 C32 C33 114.6(5) . .
C31 C32 C33 120.1(5) . .
C28 C33 C34 119.9(5) . .
C28 C33 C32 118.3(5) . .
C34 C33 C32 121.8(5) . .
C35 C34 C33 119.8(6) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 121.7(6) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C37 C36 C35 119.6(5) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
O5 C37 C36 124.8(5) . .
O5 C37 C28 114.8(5) . .
C36 C37 C28 120.4(5) . .
C39A C38A O5 101.4(10) . .
C39A C38A H38A 111.5 . .
O5 C38A H38A 111.5 . .
C39A C38A H38B 111.5 . .
O5 C38A H38B 111.5 . .
H38A C38A H38B 109.3 . .
O6 C39A C38A 109.4(10) . .
O6 C39A H39A 109.8 . .
C38A C39A H39A 109.8 . .
O6 C39A H39B 109.8 . .
C38A C39A H39B 109.8 . .
H39A C39A H39B 108.3 . .
O5 C38B C39B 110.0(10) . .
O5 C38B H38C 109.7 . .
C39B C38B H38C 109.7 . .
O5 C38B H38D 109.7 . .
C39B C38B H38D 109.7 . .
H38C C38B H38D 108.2 . .
O6 C39B C38B 107.1(9) . .
O6 C39B H39C 110.3 . .
C38B C39B H39C 110.3 . .
O6 C39B H39D 110.3 . .
C38B C39B H39D 110.3 . .
H39C C39B H39D 108.6 . .
C41B C40 O6 128.9(11) . .
C41B C40 C41A 26.9(12) . .
O6 C40 C41A 109.8(7) . .
C41B C40 H40A 111.8 . .
O6 C40 H40A 109.7 . .
C41A C40 H40A 109.7 . .
C41B C40 H40B 84.1 . .
O6 C40 H40B 109.7 . .
C41A C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
O7 C41A C40 117.8(12) . .
O7 C41A H41A 107.9 . .
C40 C41A H41A 107.9 . .
O7 C41A H41B 107.9 . .
C40 C41A H41B 107.9 . .
H41A C41A H41B 107.2 . .
C40 C41B O7 115.9(13) . .
C40 C41B H41C 108.3 . .
O7 C41B H41C 108.3 . .
C40 C41B H41D 108.3 . .
O7 C41B H41D 108.3 . .
H41C C41B H41D 107.4 . .
C49B C42 O7 118.7(13) 3_666 .
C49B C42 C49A 17(2) 3_666 3_666
O7 C42 C49A 111.3(11) . 3_666
C49B C42 H42A 92.6 3_666 .
O7 C42 H42A 109.4 . .
C49A C42 H42A 109.4 3_666 .
C49B C42 H42B 116.9 3_666 .
O7 C42 H42B 109.4 . .
C49A C42 H42B 109.4 3_666 .
H42A C42 H42B 108.0 . .
O1 C43 C44 107.6(6) . .
O1 C43 H43A 110.2 . .
C44 C43 H43A 110.2 . .
O1 C43 H43B 110.2 . .
C44 C43 H43B 110.2 . .
H43A C43 H43B 108.5 . .
O2 C44 C43 109.0(5) . .
O2 C44 H44A 109.9 . .
C43 C44 H44A 109.9 . .
O2 C44 H44B 109.9 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
O2 C45 C46 110.0(6) . .
O2 C45 H45A 109.7 . .
C46 C45 H45A 109.7 . .
O2 C45 H45B 109.7 . .
C46 C45 H45B 109.7 . .
H45A C45 H45B 108.2 . .
O3 C46 C45 109.3(6) . .
O3 C46 H46A 109.8 . .
C45 C46 H46A 109.8 . .
O3 C46 H46B 109.8 . .
C45 C46 H46B 109.8 . .
H46A C46 H46B 108.3 . .
O3 C47 C48B 116.9(10) . .
O3 C47 C48A 113.7(7) . .
C48B C47 C48A 44.3(13) . .
O3 C47 H47A 108.8 . .
C48B C47 H47A 66.2 . .
C48A C47 H47A 108.8 . .
O3 C47 H47B 108.8 . .
C48B C47 H47B 133.4 . .
C48A C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
O4A C48A C47 111.6(7) . .
O4A C48A H48A 109.3 . .
C47 C48A H48A 109.3 . .
O4A C48A H48B 109.3 . .
C47 C48A H48B 109.3 . .
H48A C48A H48B 108.0 . .
O4A C49A C42 106.7(12) . 3_666
O4A C49A H49A 110.4 . .
C42 C49A H49A 110.4 3_666 .
O4A C49A H49B 110.4 . .
C42 C49A H49B 110.4 3_666 .
H49A C49A H49B 108.6 . .
C47 C48B O4B 141.9(19) . .
C47 C48B H48C 101.5 . .
O4B C48B H48C 101.5 . .
C47 C48B H48D 101.5 . .
O4B C48B H48D 101.5 . .
H48C C48B H48D 104.6 . .
C42 C49B O4B 107.5(18) 3_666 .
C42 C49B H49C 110.2 3_666 .
O4B C49B H49C 110.2 . .
C42 C49B H49D 110.2 3_666 .
O4B C49B H49D 110.2 . .
H49C C49B H49D 108.5 . .
O8 C51 C50 138.5(11) . .
O8 C51 H51A 102.5 . .
C50 C51 H51A 102.5 . .
O8 C51 H51B 102.5 . .
C50 C51 H51B 102.5 . .
H51A C51 H51B 104.9 . .
C52 C53 O8 115.3(15) . .
C52 C53 H53A 108.5 . .
O8 C53 H53A 108.5 . .
C52 C53 H53B 108.5 . .
O8 C53 H53B 108.5 . .
H53A C53 H53B 107.5 . .
N7 C54 C55 179.1(10) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N8 C56 C57 176.3(11) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N9 C58 C59 175.7(11) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
F16 P4 F18 84.5(10) . .
F16 P4 F19 171.9(14) . .
F18 P4 F19 91.0(11) . .
F16 P4 F17 99.9(11) . .
F18 P4 F17 88.7(10) . .
F19 P4 F17 86.7(11) . .
F16 P4 F20 95.5(10) . .
F18 P4 F20 178.8(12) . .
F19 P4 F20 89.2(11) . .
F17 P4 F20 90.1(10) . .
F16 P4 F21 82.4(10) . .
F18 P4 F21 91.1(10) . .
F19 P4 F21 91.0(11) . .
F17 P4 F21 177.7(12) . .
F20 P4 F21 90.1(10) . .
F19A P4A F17A 85.2(12) . .
F19A P4A F16A 170.5(16) . .
F17A P4A F16A 102.5(13) . .
F19A P4A F18A 92.5(13) . .
F17A P4A F18A 86.7(12) . .
F16A P4A F18A 82.6(11) . .
F19A P4A F21A 90.5(13) . .
F17A P4A F21A 175.6(13) . .
F16A P4A F21A 81.9(11) . .
F18A P4A F21A 93.8(12) . .
F19A P4A F20A 92.1(13) . .
F17A P4A F20A 96.4(12) . .
F16A P4A F20A 92.5(11) . .
F18A P4A F20A 174.7(12) . .
F21A P4A F20A 83.5(11) . .
F21A F19A P4A 120(2) 3_765 .
F19A F21A P4A 147.8(19) 3_765 .
F26 P5 F25 87.3(6) . .
F26 P5 F27 93.8(6) . .
F25 P5 F27 178.9(5) . .
F26 P5 F22 91.1(5) . .
F25 P5 F22 90.2(5) . .
F27 P5 F22 89.7(5) . .
F26 P5 F24 89.7(5) . .
F25 P5 F24 87.8(4) . .
F27 P5 F24 92.3(4) . .
F22 P5 F24 177.8(5) . .
F26 P5 F23 176.4(6) . .
F25 P5 F23 89.6(4) . .
F27 P5 F23 89.3(5) . .
F22 P5 F23 90.5(3) . .
F24 P5 F23 88.5(4) . .
F25A P5A F24A 94.0(10) . .
F25A P5A F23A 88.1(9) . .
F24A P5A F23A 90.6(7) . .
F25A P5A F22A 172.3(11) . .
F24A P5A F22A 93.7(8) . .
F23A P5A F22A 93.2(8) . .
F25A P5A F26A 91.0(9) . .
F24A P5A F26A 91.8(9) . .
F23A P5A F26A 177.5(9) . .
F22A P5A F26A 87.3(8) . .
F25A P5A F27A 94.5(11) . .
F24A P5A F27A 171.2(10) . .
F23A P5A F27A 87.4(9) . .
F22A P5A F27A 77.9(9) . .
F26A P5A F27A 90.3(11) . .
C60 C61 N10 130(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N5 2.037(4) .
Pd1 N3 2.039(4) .
Pd1 N1 2.068(4) .
Pd1 N2 2.073(5) .
P1 F2 1.561(6) .
P1 F5 1.570(5) .
P1 F6 1.571(5) .
P1 F1 1.575(4) .
P1 F3 1.587(4) .
P1 F4 1.591(5) .
P2 F12 1.535(6) .
P2 F10 1.566(4) .
P2 F9 1.577(6) .
P2 F7 1.581(5) .
P2 F11 1.589(5) .
P2 F8 1.608(5) .
P3 F13B 1.560(15) .
P3 F13B 1.560(15) 3_566
P3 F15B 1.577(14) .
P3 F15B 1.577(14) 3_566
P3 F14 1.586(9) .
P3 F14 1.586(9) 3_566
P3 F13 1.605(10) 3_566
P3 F13 1.605(10) .
P3 F15 1.615(9) 3_566
P3 F15 1.615(9) .
P3 F14B 1.643(16) 3_566
P3 F14B 1.643(16) .
O1 C32 1.357(6) .
O1 C43 1.459(7) .
O2 C45 1.402(8) .
O2 C44 1.432(9) .
O3 C47 1.362(9) .
O3 C46 1.426(8) .
O4A C48A 1.404(10) .
O4A C49A 1.43(3) .
O4B C48B 1.45(2) .
O4B C49B 1.53(3) .
O5 C37 1.366(7) .
O5 C38B 1.452(14) .
O5 C38A 1.502(15) .
O6 C39A 1.365(12) .
O6 C40 1.381(8) .
O6 C39B 1.464(12) .
O7 C41A 1.25(2) .
O7 C42 1.416(7) .
O7 C41B 1.57(2) .
O8 C51 1.209(12) .
O8 C53 1.61(2) .
N1 C4 1.482(9) .
N1 C3 1.483(8) .
N1 C1 1.509(8) .
N2 C6 1.472(8) .
N2 C2 1.495(8) .
N2 C5 1.526(9) .
N3 C11 1.338(7) .
N3 C7 1.357(6) .
N4 C14 1.338(7) .
N4 C15 1.357(7) .
N4 C17 1.466(7) .
N6 C26 1.339(7) 3_666
N6 C25 1.345(6) 3_666
N6 C17 1.474(6) .
N5 C18 1.317(6) .
N5 C22 1.352(6) .
N7 C54 1.138(10) .
N8 C56 1.154(12) .
N9 C58 1.187(14) .
C1 C2 1.505(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.375(7) .
C7 H7 0.9500 .
C8 C9 1.391(7) .
C8 H8 0.9500 .
C9 C10 1.403(7) .
C9 C12 1.485(7) .
C10 C11 1.393(7) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C16 1.390(7) .
C12 C13 1.412(6) .
C13 C14 1.369(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.376(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.397(6) .
C18 H18 0.9500 .
C19 C20 1.382(6) .
C19 H19 0.9500 .
C20 C21 1.397(6) .
C20 C23 1.478(6) .
C21 C22 1.375(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.389(7) .
C23 C27 1.392(6) .
C24 C25 1.371(7) .
C24 H24 0.9500 .
C25 N6 1.345(6) 3_666
C25 H25 0.9500 .
C26 N6 1.339(7) 3_666
C26 C27 1.373(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.402(7) .
C28 C29 1.419(7) .
C28 C37 1.435(6) .
C29 C30 1.356(7) .
C29 H29 0.9500 .
C30 C31 1.410(8) .
C30 H30 0.9500 .
C31 C32 1.370(8) .
C31 H31 0.9500 .
C32 C33 1.429(7) .
C33 C34 1.421(7) .
C34 C35 1.359(8) .
C34 H34 0.9500 .
C35 C36 1.399(9) .
C35 H35 0.9500 .
C36 C37 1.378(8) .
C36 H36 0.9500 .
C38A C39A 1.502(18) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C38B C39B 1.476(18) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40 C41B 1.23(2) .
C40 C41A 1.53(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42 C49B 1.26(3) 3_666
C42 C49A 1.61(2) 3_666
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.484(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.486(12) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48B 1.44(2) .
C47 C48A 1.491(12) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C49A C42 1.61(2) 3_666
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C49B C42 1.26(3) 3_666
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50 C51 1.488(14) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.50(2) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.490(12) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.507(16) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.412(13) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
P4 F16 1.535(13) .
P4 F18 1.548(13) .
P4 F19 1.554(14) .
P4 F17 1.570(13) .
P4 F20 1.591(14) .
P4 F21 1.611(13) .
P4A F19A 1.543(14) .
P4A F17A 1.550(14) .
P4A F16A 1.557(14) .
P4A F18A 1.571(15) .
P4A F21A 1.599(15) .
P4A F20A 1.603(15) .
F19A F21A 1.30(3) 3_765
F21A F19A 1.30(3) 3_765
P5 F26 1.578(8) .
P5 F25 1.580(7) .
P5 F27 1.580(7) .
P5 F22 1.582(6) .
P5 F24 1.602(7) .
P5 F23 1.603(5) .
P5A F25A 1.512(14) .
P5A F24A 1.549(11) .
P5A F23A 1.571(10) .
P5A F22A 1.572(12) .
P5A F26A 1.589(12) .
P5A F27A 1.623(12) .
N10 C61 1.81(15) .
C60 C61 0.98(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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
N5 Pd1 N1 C4 -146(9) . .
N3 Pd1 N1 C4 69.1(5) . .
N2 Pd1 N1 C4 -106.7(5) . .
N5 Pd1 N1 C3 89(10) . .
N3 Pd1 N1 C3 -56.1(4) . .
N2 Pd1 N1 C3 128.1(5) . .
N5 Pd1 N1 C1 -29(10) . .
N3 Pd1 N1 C1 -174.1(4) . .
N2 Pd1 N1 C1 10.0(4) . .
N5 Pd1 N2 C6 72.6(4) . .
N3 Pd1 N2 C6 143(2) . .
N1 Pd1 N2 C6 -106.6(5) . .
N5 Pd1 N2 C2 -162.5(5) . .
N3 Pd1 N2 C2 -92(2) . .
N1 Pd1 N2 C2 18.2(5) . .
N5 Pd1 N2 C5 -46.5(4) . .
N3 Pd1 N2 C5 24(2) . .
N1 Pd1 N2 C5 134.2(4) . .
N5 Pd1 N3 C11 94.5(4) . .
N1 Pd1 N3 C11 -86.2(4) . .
N2 Pd1 N3 C11 24(2) . .
N5 Pd1 N3 C7 -75.9(4) . .
N1 Pd1 N3 C7 103.4(4) . .
N2 Pd1 N3 C7 -147(2) . .
N3 Pd1 N5 C18 -85.0(4) . .
N1 Pd1 N5 C18 130(10) . .
N2 Pd1 N5 C18 90.8(4) . .
N3 Pd1 N5 C22 88.7(4) . .
N1 Pd1 N5 C22 -57(10) . .
N2 Pd1 N5 C22 -95.4(4) . .
C4 N1 C1 C2 81.2(7) . .
C3 N1 C1 C2 -157.8(6) . .
Pd1 N1 C1 C2 -37.7(6) . .
C6 N2 C2 C1 79.9(7) . .
C5 N2 C2 C1 -164.7(6) . .
Pd1 N2 C2 C1 -42.9(7) . .
N1 C1 C2 N2 55.6(8) . .
C11 N3 C7 C8 -1.4(7) . .
Pd1 N3 C7 C8 169.1(4) . .
N3 C7 C8 C9 0.8(8) . .
C7 C8 C9 C10 0.4(7) . .
C7 C8 C9 C12 -179.0(4) . .
C8 C9 C10 C11 -0.9(7) . .
C12 C9 C10 C11 178.5(4) . .
C7 N3 C11 C10 0.9(7) . .
Pd1 N3 C11 C10 -169.9(4) . .
C9 C10 C11 N3 0.3(8) . .
C8 C9 C12 C16 166.3(4) . .
C10 C9 C12 C16 -13.0(7) . .
C8 C9 C12 C13 -14.7(7) . .
C10 C9 C12 C13 165.9(5) . .
C16 C12 C13 C14 1.4(7) . .
C9 C12 C13 C14 -177.6(4) . .
C15 N4 C14 C13 0.3(7) . .
C17 N4 C14 C13 177.2(4) . .
C12 C13 C14 N4 -1.0(7) . .
C14 N4 C15 C16 0.1(7) . .
C17 N4 C15 C16 -176.9(4) . .
N4 C15 C16 C12 0.3(7) . .
C13 C12 C16 C15 -1.1(7) . .
C9 C12 C16 C15 177.9(4) . .
C14 N4 C17 N6 97.0(5) . .
C15 N4 C17 N6 -86.1(5) . .
C26 N6 C17 N4 90.2(6) 3_666 .
C25 N6 C17 N4 -89.9(6) 3_666 .
C22 N5 C18 C19 -1.3(8) . .
Pd1 N5 C18 C19 172.7(4) . .
N5 C18 C19 C20 -0.2(8) . .
C18 C19 C20 C21 1.8(8) . .
C18 C19 C20 C23 -177.4(5) . .
C19 C20 C21 C22 -1.9(8) . .
C23 C20 C21 C22 177.3(5) . .
C18 N5 C22 C21 1.2(8) . .
Pd1 N5 C22 C21 -172.6(4) . .
C20 C21 C22 N5 0.4(8) . .
C19 C20 C23 C24 -5.4(7) . .
C21 C20 C23 C24 175.4(5) . .
C19 C20 C23 C27 173.2(5) . .
C21 C20 C23 C27 -6.0(7) . .
C27 C23 C24 C25 0.3(9) . .
C20 C23 C24 C25 178.9(5) . .
C23 C24 C25 N6 -0.8(10) . 3_666
N6 C26 C27 C23 1.0(10) 3_666 .
C24 C23 C27 C26 -0.4(9) . .
C20 C23 C27 C26 -179.0(5) . .
C33 C28 C29 C30 -2.1(7) . .
C37 C28 C29 C30 178.2(4) . .
C28 C29 C30 C31 0.0(7) . .
C29 C30 C31 C32 1.5(8) . .
C43 O1 C32 C31 7.2(7) . .
C43 O1 C32 C33 -173.8(4) . .
C30 C31 C32 O1 178.0(5) . .
C30 C31 C32 C33 -0.9(7) . .
C29 C28 C33 C34 -178.7(4) . .
C37 C28 C33 C34 1.0(6) . .
C29 C28 C33 C32 2.7(6) . .
C37 C28 C33 C32 -177.6(4) . .
O1 C32 C33 C28 179.8(4) . .
C31 C32 C33 C28 -1.2(7) . .
O1 C32 C33 C34 1.2(7) . .
C31 C32 C33 C34 -179.8(5) . .
C28 C33 C34 C35 -0.2(7) . .
C32 C33 C34 C35 178.3(5) . .
C33 C34 C35 C36 -0.3(8) . .
C34 C35 C36 C37 0.0(8) . .
C38B O5 C37 C36 -15.2(10) . .
C38A O5 C37 C36 3.1(9) . .
C38B O5 C37 C28 166.3(8) . .
C38A O5 C37 C28 -175.3(7) . .
C35 C36 C37 O5 -177.6(5) . .
C35 C36 C37 C28 0.8(7) . .
C33 C28 C37 O5 177.2(4) . .
C29 C28 C37 O5 -3.1(6) . .
C33 C28 C37 C36 -1.3(7) . .
C29 C28 C37 C36 178.4(4) . .
C37 O5 C38A C39A 166.4(8) . .
C38B O5 C38A C39A -50(2) . .
C40 O6 C39A C38A -129.9(11) . .
C39B O6 C39A C38A -38.7(10) . .
O5 C38A C39A O6 -79.4(12) . .
C37 O5 C38B C39B 90.3(11) . .
C38A O5 C38B C39B 46(2) . .
C39A O6 C39B C38B 37.6(9) . .
C40 O6 C39B C38B 153.4(9) . .
O5 C38B C39B O6 68.5(12) . .
C39A O6 C40 C41B -147(2) . .
C39B O6 C40 C41B 162(2) . .
C39A O6 C40 C41A -169.5(11) . .
C39B O6 C40 C41A 140.2(11) . .
C42 O7 C41A C40 115.2(11) . .
C41B O7 C41A C40 54(2) . .
C41B C40 C41A O7 -86(3) . .
O6 C40 C41A O7 53.6(16) . .
O6 C40 C41B O7 0(3) . .
C41A C40 C41B O7 51(2) . .
C41A O7 C41B C40 -83(3) . .
C42 O7 C41B C40 148.7(19) . .
C41A O7 C42 C49B -88.7(19) . 3_666
C41B O7 C42 C49B -65(2) . 3_666
C41A O7 C42 C49A -72.0(13) . 3_666
C41B O7 C42 C49A -48.6(14) . 3_666
C32 O1 C43 C44 -179.7(5) . .
C45 O2 C44 C43 164.9(6) . .
O1 C43 C44 O2 75.5(7) . .
C44 O2 C45 C46 -177.2(6) . .
C47 O3 C46 C45 -136.7(7) . .
O2 C45 C46 O3 -66.0(9) . .
C46 O3 C47 C48B -122.3(15) . .
C46 O3 C47 C48A -73.1(9) . .
C49A O4A C48A C47 179.6(13) . .
O3 C47 C48A O4A -69.6(9) . .
C48B C47 C48A O4A 35.4(13) . .
C48A O4A C49A C42 -177.5(11) . 3_666
O3 C47 C48B O4B 11(4) . .
C48A C47 C48B O4B -87(4) . .
C49B O4B C48B C47 118(3) . .
C48B O4B C49B C42 -175(2) . 3_666
C53 O8 C51 C50 -53.7(18) . .
C51 O8 C53 C52 169(2) . .
F17A P4A F19A F21A 169(3) . 3_765
F16A P4A F19A F21A 24(10) . 3_765
F18A P4A F19A F21A 82(2) . 3_765
F21A P4A F19A F21A -12(3) . 3_765
F20A P4A F19A F21A -95(3) . 3_765
F19A P4A F21A F19A 19(5) . 3_765
F17A P4A F21A F19A 22(21) . 3_765
F16A P4A F21A F19A -155(4) . 3_765
F18A P4A F21A F19A -73(4) . 3_765
F20A P4A F21A F19A 111(4) . 3_765
