#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120558.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_4120558
loop_
_publ_author_name
'Takezawa, Hiroki'
'Murase, Takashi'
'Resnati, Giuseppe'
'Metrangolo, Pierangelo'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Recognition of polyfluorinated compounds through self-aggregation in a
 cavity.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1786
_journal_page_last               1788
_journal_paper_doi               10.1021/ja412893c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C124.8 H152.4 F8.4 N45.48 O85.02 Pd6'
_chemical_formula_weight         4447.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.059(2)
_cell_length_b                   26.059(2)
_cell_length_c                   31.879(3)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.635
_cell_measurement_theta_min      2.554
_cell_volume                     21648(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            121560
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9005
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12647
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+183.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                10024
_reflns_number_total             12647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412893c_si_006.cif
_cod_data_source_block           1-3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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      I4(1)/a
_cod_original_formula_sum        'C124.80 H152.40 F8.40 N45.48 O85.02 Pd6'
_cod_database_code               4120558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.5000 0.2500 0.086662(13) 0.02771(14) Uani 1 2 d S . .
Pd2 Pd 0.714538(12) -0.035446(12) 0.376514(9) 0.02579(12) Uani 1 1 d . A .
N1 N 0.65062(14) -0.01176(14) 0.34560(11) 0.0298(7) Uani 1 1 d . . .
N2 N 0.71203(14) 0.03400(13) 0.40557(11) 0.0294(7) Uani 1 1 d . . .
N3 N 0.77868(16) -0.06001(16) 0.40822(13) 0.0384(9) Uani 1 1 d . . .
N4 N 0.71531(19) -0.10665(17) 0.34857(14) 0.0431(10) Uani 1 1 d . . .
N5 N 0.47155(15) 0.04007(16) 0.30753(13) 0.0363(8) Uani 1 1 d . . .
N6 N 0.43242(14) 0.09150(16) 0.25534(12) 0.0349(8) Uani 1 1 d . . .
N7 N 0.49232(14) 0.19758(14) 0.13361(12) 0.0292(7) Uani 1 1 d . . .
N8 N 0.49138(18) 0.19692(19) 0.03943(13) 0.0453(11) Uani 1 1 d . . .
N9 N 0.52274(14) 0.08023(16) 0.25545(12) 0.0338(8) Uani 1 1 d . . .
C1 C 0.60407(18) -0.02105(18) 0.36198(15) 0.0351(9) Uani 1 1 d . . .
H1 H 0.6015 -0.0419 0.3864 0.042 Uiso 1 1 calc R . .
C2 C 0.55986(18) -0.00137(18) 0.34453(15) 0.0347(9) Uani 1 1 d . . .
H2 H 0.5274 -0.0082 0.3569 0.042 Uiso 1 1 calc R . .
C3 C 0.56350(17) 0.02862(18) 0.30855(14) 0.0334(9) Uani 1 1 d . . .
C4 C 0.61147(18) 0.03787(19) 0.29150(14) 0.0348(9) Uani 1 1 d . . .
H4 H 0.6149 0.0581 0.2669 0.042 Uiso 1 1 calc R . .
C5 C 0.65435(17) 0.01735(18) 0.31074(13) 0.0323(9) Uani 1 1 d . . .
H5 H 0.6873 0.0239 0.2991 0.039 Uiso 1 1 calc R . .
C6 C 0.51636(17) 0.05054(18) 0.28944(14) 0.0337(9) Uani 1 1 d . . .
C7A C 0.7731(8) -0.0563(7) 0.4532(8) 0.043(4) Uani 0.629(16) 1 d P A 1
H7AA H 0.7994 -0.0774 0.4669 0.065 Uiso 0.629(16) 1 calc PR A 1
H7AB H 0.7390 -0.0686 0.4613 0.065 Uiso 0.629(16) 1 calc PR A 1
H7AC H 0.7771 -0.0205 0.4619 0.065 Uiso 0.629(16) 1 calc PR A 1
C8A C 0.7646(4) -0.1282(4) 0.3530(5) 0.053(3) Uani 0.629(16) 1 d P A 1
H8AA H 0.7893 -0.1112 0.3339 0.063 Uiso 0.629(16) 1 calc PR A 1
H8AB H 0.7640 -0.1654 0.3467 0.063 Uiso 0.629(16) 1 calc PR A 1
C9A C 0.6706(9) -0.1387(9) 0.3611(7) 0.041(4) Uani 0.629(16) 1 d P A 1
H9AA H 0.6766 -0.1744 0.3528 0.061 Uiso 0.629(16) 1 calc PR A 1
H9AB H 0.6396 -0.1259 0.3471 0.061 Uiso 0.629(16) 1 calc PR A 1
H9AC H 0.6660 -0.1368 0.3916 0.061 Uiso 0.629(16) 1 calc PR A 1
C25A C 0.7790(5) -0.1187(4) 0.3985(4) 0.049(3) Uani 0.629(16) 1 d P A 1
H25A H 0.8136 -0.1329 0.4041 0.059 Uiso 0.629(16) 1 calc PR A 1
H25B H 0.7542 -0.1364 0.4171 0.059 Uiso 0.629(16) 1 calc PR A 1
C26A C 0.7031(6) -0.1023(4) 0.2996(3) 0.053(3) Uani 0.629(16) 1 d P A 1
H26A H 0.7033 -0.1367 0.2870 0.080 Uiso 0.629(16) 1 calc PR A 1
H26B H 0.7293 -0.0810 0.2860 0.080 Uiso 0.629(16) 1 calc PR A 1
H26C H 0.6693 -0.0867 0.2956 0.080 Uiso 0.629(16) 1 calc PR A 1
C27A C 0.8230(3) -0.0358(5) 0.3904(4) 0.052(3) Uani 0.629(16) 1 d P A 1
H27A H 0.8540 -0.0498 0.4035 0.079 Uiso 0.629(16) 1 calc PR A 1
H27B H 0.8213 0.0013 0.3955 0.079 Uiso 0.629(16) 1 calc PR A 1
H27C H 0.8239 -0.0423 0.3602 0.079 Uiso 0.629(16) 1 calc PR A 1
C7B C 0.7648(18) -0.0741(14) 0.4540(16) 0.061(9) Uani 0.371(16) 1 d P A 2
H7BA H 0.7953 -0.0878 0.4682 0.092 Uiso 0.371(16) 1 calc PR A 2
H7BB H 0.7377 -0.1001 0.4540 0.092 Uiso 0.371(16) 1 calc PR A 2
H7BC H 0.7528 -0.0434 0.4688 0.092 Uiso 0.371(16) 1 calc PR A 2
C8B C 0.7615(7) -0.1364(6) 0.3771(7) 0.041(4) Uani 0.371(16) 1 d P A 2
H8BA H 0.7463 -0.1500 0.4033 0.049 Uiso 0.371(16) 1 calc PR A 2
H8BB H 0.7753 -0.1658 0.3610 0.049 Uiso 0.371(16) 1 calc PR A 2
C9B C 0.6775(19) -0.1331(18) 0.3640(19) 0.086(17) Uani 0.371(16) 1 d P A 2
H9BA H 0.6833 -0.1696 0.3588 0.129 Uiso 0.371(16) 1 calc PR A 2
H9BB H 0.6454 -0.1224 0.3507 0.129 Uiso 0.371(16) 1 calc PR A 2
H9BC H 0.6753 -0.1270 0.3943 0.129 Uiso 0.371(16) 1 calc PR A 2
C25B C 0.8030(7) -0.1017(8) 0.3874(5) 0.042(4) Uani 0.371(16) 1 d P A 2
H25C H 0.8283 -0.1185 0.4060 0.050 Uiso 0.371(16) 1 calc PR A 2
H25D H 0.8207 -0.0898 0.3617 0.050 Uiso 0.371(16) 1 calc PR A 2
C26B C 0.7353(7) -0.1029(6) 0.3068(4) 0.040(4) Uani 0.371(16) 1 d P A 2
H26D H 0.7338 -0.1366 0.2933 0.060 Uiso 0.371(16) 1 calc PR A 2
H26E H 0.7710 -0.0911 0.3079 0.060 Uiso 0.371(16) 1 calc PR A 2
H26F H 0.7147 -0.0783 0.2907 0.060 Uiso 0.371(16) 1 calc PR A 2
C27B C 0.8219(6) -0.0157(8) 0.4151(7) 0.053(5) Uani 0.371(16) 1 d P A 2
H27D H 0.8494 -0.0290 0.4331 0.080 Uiso 0.371(16) 1 calc PR A 2
H27E H 0.8061 0.0142 0.4286 0.080 Uiso 0.371(16) 1 calc PR A 2
H27F H 0.8362 -0.0056 0.3879 0.080 Uiso 0.371(16) 1 calc PR A 2
C10 C 0.73288(19) 0.07577(18) 0.38839(15) 0.0361(10) Uani 1 1 d . . .
H10 H 0.7524 0.0724 0.3634 0.043 Uiso 1 1 calc R . .
C11 C 0.7269(2) 0.12381(19) 0.40600(16) 0.0423(11) Uani 1 1 d . . .
H11 H 0.7428 0.1528 0.3935 0.051 Uiso 1 1 calc R . .
C12 C 0.69763(18) 0.12953(17) 0.44170(14) 0.0335(9) Uani 1 1 d . . .
C13 C 0.6766(2) 0.08612(18) 0.45959(15) 0.0406(11) Uani 1 1 d . . .
H13 H 0.6564 0.0887 0.4843 0.049 Uiso 1 1 calc R . .
C14 C 0.6851(2) 0.03888(18) 0.44126(16) 0.0398(11) Uani 1 1 d . . .
H14 H 0.6715 0.0090 0.4543 0.048 Uiso 1 1 calc R . .
C15 C 0.43093(17) 0.06194(19) 0.28929(14) 0.0338(9) Uani 1 1 d . . .
C16 C 0.44634(17) 0.18578(19) 0.14951(16) 0.0367(10) Uani 1 1 d . . .
H16 H 0.4165 0.2000 0.1369 0.044 Uiso 1 1 calc R . .
C17 C 0.5098(3) 0.2228(3) 0.00005(17) 0.069(2) Uani 1 1 d . . .
H17A H 0.4969 0.2043 -0.0249 0.083 Uiso 1 1 calc R . .
H17B H 0.5478 0.2227 -0.0009 0.083 Uiso 1 1 calc R . .
C18 C 0.5230(2) 0.1501(2) 0.04589(18) 0.0492(13) Uani 1 1 d . . .
H18A H 0.5202 0.1279 0.0212 0.074 Uiso 1 1 calc R . .
H18B H 0.5106 0.1316 0.0707 0.074 Uiso 1 1 calc R . .
H18C H 0.5589 0.1599 0.0501 0.074 Uiso 1 1 calc R . .
C19 C 0.4361(3) 0.1817(3) 0.0358(2) 0.069(2) Uani 1 1 d . . .
H19A H 0.4314 0.1602 0.0109 0.103 Uiso 1 1 calc R . .
H19B H 0.4148 0.2125 0.0335 0.103 Uiso 1 1 calc R . .
H19C H 0.4260 0.1623 0.0609 0.103 Uiso 1 1 calc R . .
C20 C 0.44069(18) 0.1537(2) 0.18352(17) 0.0408(11) Uani 1 1 d . . .
H20 H 0.4075 0.1458 0.1939 0.049 Uiso 1 1 calc R . .
C21 C 0.48358(17) 0.13338(18) 0.20227(14) 0.0314(9) Uani 1 1 d . . .
C22 C 0.53148(17) 0.14506(19) 0.18583(14) 0.0332(9) Uani 1 1 d . . .
H22 H 0.5617 0.1312 0.1980 0.040 Uiso 1 1 calc R . .
C23 C 0.53430(16) 0.17719(18) 0.15155(13) 0.0310(9) Uani 1 1 d . . .
H23 H 0.5671 0.1852 0.1402 0.037 Uiso 1 1 calc R . .
C24 C 0.47928(17) 0.09969(18) 0.23959(14) 0.0332(9) Uani 1 1 d . . .
C1X C 0.6409(5) 0.1904(4) 0.3170(4) 0.063(3) Uani 0.60 1 d PD B 1
C2X C 0.6053(4) 0.1937(4) 0.2855(3) 0.053(2) Uani 0.60 1 d PD B 1
H2X H 0.5827 0.1662 0.2790 0.063 Uiso 0.60 1 calc PR B 1
C3X C 0.6042(5) 0.2391(5) 0.2638(3) 0.063(3) Uani 0.60 1 d PD B 1
C4X C 0.6390(5) 0.2783(4) 0.2700(4) 0.075(4) Uani 0.60 1 d PD B 1
H4X H 0.6381 0.3087 0.2535 0.090 Uiso 0.60 1 calc PR B 1
C5X C 0.6751(6) 0.2714(5) 0.3010(5) 0.080(4) Uani 0.60 1 d PD B 1
C6X C 0.6753(6) 0.2269(4) 0.3256(4) 0.086(5) Uani 0.60 1 d PD B 1
H6X H 0.6994 0.2227 0.3478 0.104 Uiso 0.60 1 calc PR B 1
F1X F 0.6416(4) 0.1449(3) 0.3391(2) 0.089(2) Uani 0.60 1 d PD B 1
F3X F 0.5684(3) 0.2450(3) 0.2332(3) 0.092(3) Uani 0.60 1 d PD B 1
F5X F 0.7075(5) 0.3080(3) 0.3088(4) 0.133(5) Uani 0.60 1 d PD B 1
C1Y C 0.5542(8) 0.2373(8) 0.3856(6) 0.024(4) Uani 0.10 1 d PDU C -1
C2Y C 0.5260(7) 0.1938(8) 0.3767(6) 0.022(4) Uani 0.10 1 d PDU C -1
H2Y H 0.5301 0.1636 0.3931 0.027 Uiso 0.10 1 calc PR C -1
C3Y C 0.4916(8) 0.1947(7) 0.3435(7) 0.025(4) Uani 0.10 1 d PDU C -1
C4Y C 0.4870(11) 0.2376(7) 0.3187(8) 0.025(4) Uani 0.10 1 d PDU C -1
H4Y H 0.4672 0.2365 0.2937 0.029 Uiso 0.10 1 calc PR C -1
C5Y C 0.5115(11) 0.2827(7) 0.3307(8) 0.026(4) Uani 0.10 1 d PDU C -1
C6Y C 0.5487(11) 0.2815(8) 0.3620(8) 0.025(4) Uani 0.10 1 d PDU C -1
H6Y H 0.5699 0.3106 0.3671 0.030 Uiso 0.10 1 calc PR C -1
F1Y F 0.5884(6) 0.2355(7) 0.4161(5) 0.012(3) Uani 0.10 1 d PDU C -1
F3Y F 0.4646(8) 0.1540(7) 0.3354(7) 0.026(4) Uani 0.10 1 d PDU C -1
F5Y F 0.5082(8) 0.3217(6) 0.3058(6) 0.023(4) Uani 0.10 1 d PDU C -1
N1A N 0.8541(4) -0.1741(4) 0.4971(3) 0.063(3) Uani 0.648(9) 1 d PD D 1
O1A O 0.8459(5) -0.1433(7) 0.5164(4) 0.132(5) Uani 0.648(9) 1 d PD D 1
O2A O 0.8739(6) -0.1700(7) 0.4598(4) 0.150(7) Uani 0.648(9) 1 d PD D 1
O3A O 0.8337(6) -0.2144(5) 0.5046(5) 0.153(7) Uani 0.648(9) 1 d PD D 1
O201 O 0.9324(6) -0.0814(7) 0.4502(5) 0.149(5) Uiso 0.648(9) 1 d P D 1
O202 O 0.8168(6) -0.2454(6) 0.5138(5) 0.070(4) Uiso 0.352(9) 1 d P D 2
O203 O 0.7990(6) -0.1985(6) 0.4611(5) 0.079(5) Uiso 0.352(9) 1 d P D 2
O204 O 0.9069(10) -0.1213(11) 0.4518(8) 0.122(8) Uiso 0.352(9) 1 d P D 2
N1B N 0.7181(11) -0.2794(8) 0.3869(9) 0.23(2) Uani 0.475(14) 1 d PD E 1
O1B O 0.7443(8) -0.2433(6) 0.4013(7) 0.147(10) Uani 0.475(14) 1 d PD E 1
O2B O 0.6932(9) -0.2747(9) 0.3541(6) 0.124(8) Uani 0.475(14) 1 d PD E 1
O3B O 0.7185(11) -0.3256(9) 0.3990(12) 0.215(15) Uani 0.475(14) 1 d PD E 1
O206 O 0.7779(7) -0.2885(7) 0.4713(6) 0.121(6) Uiso 0.475(14) 1 d P E 1
O207 O 0.7505(6) -0.2884(6) 0.4299(6) 0.119(6) Uiso 0.525(14) 1 d P E 2
O209 O 0.6840(8) -0.3048(9) 0.3570(7) 0.120(7) Uiso 0.525(14) 1 d P E 2
N1C N 0.8255(5) 0.0206(7) 0.3019(6) 0.127(5) Uani 0.570(11) 1 d PDU F 1
O1C O 0.7785(5) 0.0120(11) 0.2960(7) 0.112(7) Uani 0.570(11) 1 d PDU F 1
O2C O 0.8406(6) 0.0621(7) 0.3210(5) 0.139(6) Uani 0.570(11) 1 d PDU F 1
O3C O 0.8589(5) -0.0112(7) 0.2877(5) 0.138(6) Uani 0.570(11) 1 d PDU F 1
O225 O 0.8435(15) -0.0899(14) 0.2421(12) 0.274(15) Uiso 0.570(11) 1 d P F 1
O213 O 0.883(2) -0.065(2) 0.2713(18) 0.32(3) Uiso 0.430(11) 1 d P F 2
O221 O 0.8306(6) 0.0699(6) 0.4588(5) 0.088(5) Uiso 0.430(11) 1 d P F 2
O3 O 0.7855(15) 0.015(2) 0.2969(16) 0.165(17) Uiso 0.430(11) 1 d P F 2
N1D N 0.6121(3) -0.0640(3) 0.4764(3) 0.069(3) Uani 0.678(9) 1 d PD G 1
O1D O 0.6296(4) -0.0908(3) 0.4522(3) 0.066(2) Uani 0.678(9) 1 d PD G 1
O2D O 0.5735(4) -0.0378(4) 0.4742(3) 0.099(3) Uani 0.678(9) 1 d PD G 1
O3D O 0.6401(3) -0.0472(3) 0.5080(2) 0.076(3) Uani 0.678(9) 1 d PD G 1
O210 O 0.7890(5) 0.1470(5) 0.3019(4) 0.116(4) Uiso 0.678(9) 1 d P G 1
O211 O 0.6372(17) 0.0090(16) 0.5383(14) 0.190(16) Uiso 0.322(9) 1 d P G 2
O240 O 0.6424(8) -0.0789(8) 0.4655(6) 0.061(5) Uiso 0.322(9) 1 d P G 2
O14 O 0.5701(8) -0.0990(8) 0.4393(7) 0.098(7) Uiso 0.322(9) 1 d P G 2
O214 O 0.8621(7) 0.1051(7) 0.3867(5) 0.183(10) Uiso 0.74(3) 1 d P H 1
O7 O 0.8195(3) 0.2441(3) 0.3350(3) 0.083(3) Uiso 0.726(16) 1 d P I 1
O216 O 0.8140(9) -0.2957(9) 0.6432(8) 0.086(8) Uiso 0.274(16) 1 d P I 2
O217 O 0.4125(8) 0.2492(8) -0.0844(7) 0.144(11) Uiso 0.49(3) 1 d P J 1
O218 O 0.9128(19) -0.197(2) 0.3878(15) 0.32(3) Uiso 0.51(3) 1 d P J 2
O222 O 0.8846(5) -0.1535(5) 0.3201(4) 0.174(7) Uiso 0.92(3) 1 d P K 1
O1 O 0.87630(16) -0.2249(2) 0.59369(15) 0.0638(12) Uani 1 1 d . . .
O2 O 0.3471(11) 0.2026(10) -0.1133(9) 0.191(10) Uiso 0.50 1 d P . .
O4 O 0.8465(15) -0.2364(15) 0.3392(12) 0.268(16) Uiso 0.50 1 d P . .
O5 O 0.5000 0.2500 -0.1250 0.192(10) Uiso 1 4 d S . .
O9 O 0.9249(5) 0.0275(5) 0.4658(4) 0.198(5) Uiso 1 1 d . . .
O13 O 0.8154(7) -0.2108(7) 0.2864(6) 0.131(6) Uiso 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'
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'
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 Pd1 N7 85.4(2) . 6_554
N7 Pd1 N8 179.35(18) . 6_554
N7 Pd1 N8 94.37(17) 6_554 6_554
N7 Pd1 N8 94.37(17) . .
N7 Pd1 N8 179.35(18) 6_554 .
N8 Pd1 N8 85.9(3) 6_554 .
N1 Pd2 N2 85.65(15) . .
N1 Pd2 N3 179.31(17) . .
N2 Pd2 N3 94.55(16) . .
N1 Pd2 N4 94.13(17) . .
N2 Pd2 N4 178.05(17) . .
N3 Pd2 N4 85.65(19) . .
C1 N1 C5 119.1(4) . .
C1 N1 Pd2 119.8(3) . .
C5 N1 Pd2 120.8(3) . .
C10 N2 C14 118.9(4) . .
C10 N2 Pd2 121.7(3) . .
C14 N2 Pd2 119.1(3) . .
C25B N3 C27A 78.0(10) . .
C25B N3 C7A 124.0(10) . .
C27A N3 C7A 116.4(10) . .
C25B N3 C7B 111.3(17) . .
C27A N3 C7B 131.7(17) . .
C7A N3 C7B 19.3(15) . .
C25B N3 C25A 32.5(8) . .
C27A N3 C25A 110.4(7) . .
C7A N3 C25A 105.2(8) . .
C7B N3 C25A 87.5(14) . .
C25B N3 C27B 107.3(11) . .
C27A N3 C27B 35.3(8) . .
C7A N3 C27B 83.6(11) . .
C7B N3 C27B 101.6(16) . .
C25A N3 C27B 135.9(9) . .
C25B N3 Pd2 111.8(6) . .
C27A N3 Pd2 108.9(5) . .
C7A N3 Pd2 112.6(9) . .
C7B N3 Pd2 110.4(18) . .
C25A N3 Pd2 102.2(5) . .
C27B N3 Pd2 114.1(7) . .
C9B N4 C8A 116(2) . .
C9B N4 C26B 132(3) . .
C8A N4 C26B 77.8(9) . .
C9B N4 C9A 7(3) . .
C8A N4 C9A 117.7(12) . .
C26B N4 C9A 124.9(12) . .
C9B N4 C26A 105(3) . .
C8A N4 C26A 107.9(8) . .
C26B N4 C26A 32.8(7) . .
C9A N4 C26A 98.4(11) . .
C9B N4 C8B 95(3) . .
C8A N4 C8B 28.1(7) . .
C26B N4 C8B 105.8(9) . .
C9A N4 C8B 98.9(12) . .
C26A N4 C8B 134.2(8) . .
C9B N4 Pd2 108(2) . .
C8A N4 Pd2 108.9(5) . .
C26B N4 Pd2 110.1(7) . .
C9A N4 Pd2 112.4(10) . .
C26A N4 Pd2 111.0(4) . .
C8B N4 Pd2 100.8(7) . .
C6 N5 C15 114.8(4) . .
C15 N6 C24 115.1(4) . .
C16 N7 C23 118.5(4) . .
C16 N7 Pd1 121.4(3) . .
C23 N7 Pd1 119.9(3) . .
C18 N8 C19 109.0(5) . .
C18 N8 C17 107.9(4) . .
C19 N8 C17 111.3(5) . .
C18 N8 Pd1 113.0(3) . .
C19 N8 Pd1 109.8(3) . .
C17 N8 Pd1 105.9(4) . .
C24 N9 C6 114.7(4) . .
N1 C1 C2 122.1(4) . .
C1 C2 C3 119.0(4) . .
C4 C3 C2 118.9(4) . .
C4 C3 C6 121.3(4) . .
C2 C3 C6 119.8(4) . .
C5 C4 C3 119.2(4) . .
N1 C5 C4 121.7(4) . .
N5 C6 N9 125.2(4) . .
N5 C6 C3 118.0(4) . .
N9 C6 C3 116.8(4) . .
N4 C8A C25A 104.8(10) . .
C8A C25A N3 110.4(9) . .
C25B C8B N4 111.4(11) . .
N3 C25B C8B 104.5(13) . .
N2 C10 C11 121.8(4) . .
C12 C11 C10 119.8(4) . .
C11 C12 C13 118.2(4) . .
C11 C12 C15 121.7(4) . 16_656
C13 C12 C15 120.1(4) . 16_656
C14 C13 C12 119.5(4) . .
N2 C14 C13 121.8(4) . .
N6 C15 N5 125.4(4) . .
N6 C15 C12 117.0(4) . 11_666
N5 C15 C12 117.6(4) . 11_666
N7 C16 C20 122.3(4) . .
N8 C17 C17 108.2(4) . 6_554
C21 C20 C16 119.3(4) . .
C20 C21 C22 118.9(4) . .
C20 C21 C24 121.1(4) . .
C22 C21 C24 120.1(4) . .
C23 C22 C21 118.7(4) . .
N7 C23 C22 122.3(4) . .
N6 C24 N9 124.7(4) . .
N6 C24 C21 117.7(4) . .
N9 C24 C21 117.6(4) . .
C6X C1X C2X 124.0(10) . .
C6X C1X F1X 119.9(10) . .
C2X C1X F1X 116.0(9) . .
C1X C2X C3X 116.1(10) . .
F3X C3X C2X 118.4(9) . .
F3X C3X C4X 118.0(10) . .
C2X C3X C4X 123.5(10) . .
C5X C4X C3X 117.1(11) . .
F5X C5X C4X 119.1(11) . .
F5X C5X C6X 119.9(11) . .
C4X C5X C6X 120.9(10) . .
C1X C6X C5X 118.2(11) . .
F1Y C1Y C2Y 118.9(14) . .
F1Y C1Y C6Y 119.9(14) . .
C2Y C1Y C6Y 121.2(12) . .
C1Y C2Y C3Y 119.1(13) . .
F3Y C3Y C4Y 120.1(14) . .
F3Y C3Y C2Y 119.3(14) . .
C4Y C3Y C2Y 120.6(12) . .
C3Y C4Y C5Y 119.3(13) . .
F5Y C5Y C6Y 120.3(15) . .
F5Y C5Y C4Y 117.7(15) . .
C6Y C5Y C4Y 119.9(13) . .
C1Y C6Y C5Y 118.6(13) . .
O1A N1A O3A 118.1(14) . .
O1A N1A O2A 124.1(15) . .
O3A N1A O2A 115.5(14) . .
O2B N1B O1B 122(3) . .
O2B N1B O3B 111(3) . .
O1B N1B O3B 127(3) . .
O1C N1C O3C 119.5(19) . .
O1C N1C O2C 121(2) . .
O3C N1C O2C 119.7(17) . .
O1D N1D O2D 129.5(12) . .
O1D N1D O3D 120.0(11) . .
O2D N1D O3D 108.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N7 2.036(4) .
Pd1 N7 2.036(4) 6_554
Pd1 N8 2.057(4) 6_554
Pd1 N8 2.057(4) .
Pd2 N1 2.031(4) .
Pd2 N2 2.034(4) .
Pd2 N3 2.056(4) .
Pd2 N4 2.058(4) .
N1 C1 1.343(6) .
N1 C5 1.349(5) .
N2 C10 1.334(6) .
N2 C14 1.343(6) .
N3 C25B 1.421(15) .
N3 C27A 1.432(10) .
N3 C7A 1.44(3) .
N3 C7B 1.55(5) .
N3 C25A 1.560(11) .
N3 C27B 1.628(17) .
N4 C9B 1.30(5) .
N4 C8A 1.409(11) .
N4 C26B 1.433(14) .
N4 C9A 1.489(18) .
N4 C26A 1.598(11) .
N4 C8B 1.698(17) .
N5 C6 1.331(6) .
N5 C15 1.335(6) .
N6 C15 1.329(6) .
N6 C24 1.337(6) .
N7 C16 1.337(6) .
N7 C23 1.344(5) .
N8 C18 1.486(7) .
N8 C19 1.499(8) .
N8 C17 1.504(8) .
N9 C24 1.340(6) .
N9 C6 1.342(6) .
C1 C2 1.378(7) .
C2 C3 1.391(6) .
C3 C4 1.384(6) .
C3 C6 1.485(6) .
C4 C5 1.382(6) .
C8A C25A 1.519(19) .
C8B C25B 1.45(3) .
C10 C11 1.381(7) .
C11 C12 1.378(7) .
C12 C13 1.381(7) .
C12 C15 1.491(6) 16_656
C13 C14 1.381(7) .
C15 C12 1.491(6) 11_666
C16 C20 1.376(7) .
C17 C17 1.508(13) 6_554
C20 C21 1.374(6) .
C21 C22 1.388(6) .
C21 C24 1.483(6) .
C22 C23 1.379(6) .
C1X C6X 1.337(15) .
C1X C2X 1.371(14) .
C1X F1X 1.376(11) .
C2X C3X 1.371(14) .
C3X F3X 1.356(11) .
C3X C4X 1.381(15) .
C4X C5X 1.377(16) .
C5X F5X 1.299(11) .
C5X C6X 1.401(17) .
C1Y F1Y 1.321(15) .
C1Y C2Y 1.379(15) .
C1Y C6Y 1.385(16) .
C2Y C3Y 1.387(15) .
C3Y F3Y 1.298(15) .
C3Y C4Y 1.374(16) .
C4Y C5Y 1.392(16) .
C5Y F5Y 1.291(15) .
C5Y C6Y 1.392(16) .
N1A O1A 1.034(13) .
N1A O3A 1.199(13) .
N1A O2A 1.304(13) .
N1B O2B 1.237(18) .
N1B O1B 1.249(17) .
N1B O3B 1.266(18) .
N1C O1C 1.259(18) .
N1C O3C 1.283(16) .
N1C O2C 1.304(16) .
N1D O1D 1.136(10) .
N1D O2D 1.218(10) .
N1D O3D 1.320(11) .
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
N2 Pd2 N1 C1 -89.5(4) . .
N3 Pd2 N1 C1 17(16) . .
N4 Pd2 N1 C1 88.6(4) . .
N2 Pd2 N1 C5 84.4(4) . .
N3 Pd2 N1 C5 -169(100) . .
N4 Pd2 N1 C5 -97.6(4) . .
N1 Pd2 N2 C10 -85.1(4) . .
N3 Pd2 N2 C10 95.6(4) . .
N4 Pd2 N2 C10 -169(5) . .
N1 Pd2 N2 C14 89.4(4) . .
N3 Pd2 N2 C14 -90.0(4) . .
N4 Pd2 N2 C14 6(6) . .
N1 Pd2 N3 C25B 92(16) . .
N2 Pd2 N3 C25B -161.3(11) . .
N4 Pd2 N3 C25B 20.6(11) . .
N1 Pd2 N3 C27A 176(100) . .
N2 Pd2 N3 C27A -77.0(7) . .
N4 Pd2 N3 C27A 104.9(7) . .
N1 Pd2 N3 C7A -53(16) . .
N2 Pd2 N3 C7A 53.7(8) . .
N4 Pd2 N3 C7A -124.4(8) . .
N1 Pd2 N3 C7B -32(16) . .
N2 Pd2 N3 C7B 74.3(15) . .
N4 Pd2 N3 C7B -103.8(15) . .
N1 Pd2 N3 C25A 59(16) . .
N2 Pd2 N3 C25A 166.1(6) . .
N4 Pd2 N3 C25A -11.9(6) . .
N1 Pd2 N3 C27B -146(16) . .
N2 Pd2 N3 C27B -39.4(10) . .
N4 Pd2 N3 C27B 142.5(10) . .
N1 Pd2 N4 C9B -72(3) . .
N2 Pd2 N4 C9B 12(6) . .
N3 Pd2 N4 C9B 108(3) . .
N1 Pd2 N4 C8A 161.3(8) . .
N2 Pd2 N4 C8A -115(5) . .
N3 Pd2 N4 C8A -19.3(8) . .
N1 Pd2 N4 C26B 77.8(9) . .
N2 Pd2 N4 C26B 161(5) . .
N3 Pd2 N4 C26B -102.9(9) . .
N1 Pd2 N4 C9A -66.4(11) . .
N2 Pd2 N4 C9A 17(6) . .
N3 Pd2 N4 C9A 113.0(11) . .
N1 Pd2 N4 C26A 42.7(6) . .
N2 Pd2 N4 C26A 126(5) . .
N3 Pd2 N4 C26A -138.0(6) . .
N1 Pd2 N4 C8B -170.8(7) . .
N2 Pd2 N4 C8B -87(5) . .
N3 Pd2 N4 C8B 8.5(7) . .
N7 Pd1 N7 C16 90.4(4) 6_554 .
N8 Pd1 N7 C16 158(24) 6_554 .
N8 Pd1 N7 C16 -89.0(4) . .
N7 Pd1 N7 C23 -84.2(3) 6_554 .
N8 Pd1 N7 C23 -16(15) 6_554 .
N8 Pd1 N7 C23 96.4(4) . .
N7 Pd1 N8 C18 -46.8(4) . .
N7 Pd1 N8 C18 -115(15) 6_554 .
N8 Pd1 N8 C18 132.6(5) 6_554 .
N7 Pd1 N8 C19 75.0(4) . .
N7 Pd1 N8 C19 7(16) 6_554 .
N8 Pd1 N8 C19 -105.6(5) 6_554 .
N7 Pd1 N8 C17 -164.7(4) . .
N7 Pd1 N8 C17 127(15) 6_554 .
N8 Pd1 N8 C17 14.7(3) 6_554 .
C5 N1 C1 C2 -0.6(7) . .
Pd2 N1 C1 C2 173.3(4) . .
N1 C1 C2 C3 0.7(8) . .
C1 C2 C3 C4 -0.2(7) . .
C1 C2 C3 C6 -179.5(5) . .
C2 C3 C4 C5 -0.3(7) . .
C6 C3 C4 C5 179.0(5) . .
C1 N1 C5 C4 0.1(7) . .
Pd2 N1 C5 C4 -173.8(4) . .
C3 C4 C5 N1 0.4(7) . .
C15 N5 C6 N9 -0.3(7) . .
C15 N5 C6 C3 178.6(4) . .
C24 N9 C6 N5 -0.4(7) . .
C24 N9 C6 C3 -179.2(4) . .
C4 C3 C6 N5 -180.0(5) . .
C2 C3 C6 N5 -0.7(7) . .
C4 C3 C6 N9 -1.0(7) . .
C2 C3 C6 N9 178.3(5) . .
C9B N4 C8A C25A -76(3) . .
C26B N4 C8A C25A 152.8(13) . .
C9A N4 C8A C25A -83.9(13) . .
C26A N4 C8A C25A 166.1(10) . .
C8B N4 C8A C25A -31.6(15) . .
Pd2 N4 C8A C25A 45.6(12) . .
N4 C8A C25A N3 -59.3(14) . .
C25B N3 C25A C8A -70.6(17) . .
C27A N3 C25A C8A -74.9(12) . .
C7A N3 C25A C8A 158.7(13) . .
C7B N3 C25A C8A 151(2) . .
C27B N3 C25A C8A -104.7(15) . .
Pd2 N3 C25A C8A 40.8(11) . .
C9B N4 C8B C25B -147(3) . .
C8A N4 C8B C25B 72.4(18) . .
C26B N4 C8B C25B 76.9(17) . .
C9A N4 C8B C25B -152.8(16) . .
C26A N4 C8B C25B 96.1(17) . .
Pd2 N4 C8B C25B -37.8(15) . .
C27A N3 C25B C8B -152.5(15) . .
C7A N3 C25B C8B 93.6(15) . .
C7B N3 C25B C8B 77(2) . .
C25A N3 C25B C8B 31.6(14) . .
C27B N3 C25B C8B -172.5(15) . .
Pd2 N3 C25B C8B -46.7(16) . .
N4 C8B C25B N3 55.8(18) . .
C14 N2 C10 C11 -0.9(8) . .
Pd2 N2 C10 C11 173.5(4) . .
N2 C10 C11 C12 -1.6(8) . .
C10 C11 C12 C13 2.2(8) . .
C10 C11 C12 C15 -177.1(5) . 16_656
C11 C12 C13 C14 -0.4(8) . .
C15 C12 C13 C14 179.0(5) 16_656 .
C10 N2 C14 C13 2.9(8) . .
Pd2 N2 C14 C13 -171.7(4) . .
C12 C13 C14 N2 -2.2(9) . .
C24 N6 C15 N5 -1.2(7) . .
C24 N6 C15 C12 179.1(4) . 11_666
C6 N5 C15 N6 1.1(7) . .
C6 N5 C15 C12 -179.2(4) . 11_666
C23 N7 C16 C20 0.2(7) . .
Pd1 N7 C16 C20 -174.4(4) . .
C18 N8 C17 C17 -163.0(7) . 6_554
C19 N8 C17 C17 77.6(8) . 6_554
Pd1 N8 C17 C17 -41.7(8) . 6_554
N7 C16 C20 C21 0.7(8) . .
C16 C20 C21 C22 -1.1(8) . .
C16 C20 C21 C24 178.5(5) . .
C20 C21 C22 C23 0.8(7) . .
C24 C21 C22 C23 -178.9(4) . .
C16 N7 C23 C22 -0.6(7) . .
Pd1 N7 C23 C22 174.2(4) . .
C21 C22 C23 N7 0.1(7) . .
C15 N6 C24 N9 0.4(7) . .
C15 N6 C24 C21 -178.6(4) . .
C6 N9 C24 N6 0.3(7) . .
C6 N9 C24 C21 179.3(4) . .
C20 C21 C24 N6 -2.6(7) . .
C22 C21 C24 N6 177.0(4) . .
C20 C21 C24 N9 178.3(5) . .
C22 C21 C24 N9 -2.1(7) . .
C6X C1X C2X C3X -4(2) . .
F1X C1X C2X C3X 179.3(11) . .
C1X C2X C3X F3X -177.8(11) . .
C1X C2X C3X C4X 5.5(19) . .
F3X C3X C4X C5X -179.7(13) . .
C2X C3X C4X C5X -3(2) . .
C3X C4X C5X F5X -177.8(15) . .
C3X C4X C5X C6X -1(2) . .
C2X C1X C6X C5X 0(2) . .
F1X C1X C6X C5X 176.7(13) . .
F5X C5X C6X C1X 179.1(16) . .
C4X C5X C6X C1X 3(2) . .
F1Y C1Y C2Y C3Y -177(2) . .
C6Y C1Y C2Y C3Y 0(2) . .
C1Y C2Y C3Y F3Y -179(2) . .
C1Y C2Y C3Y C4Y 2.5(19) . .
F3Y C3Y C4Y C5Y 173(3) . .
C2Y C3Y C4Y C5Y -9(4) . .
C3Y C4Y C5Y F5Y 177(3) . .
C3Y C4Y C5Y C6Y 13(5) . .
F1Y C1Y C6Y C5Y -179(3) . .
C2Y C1Y C6Y C5Y 4(4) . .
F5Y C5Y C6Y C1Y -174(3) . .
C4Y C5Y C6Y C1Y -11(5) . .
