#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:38:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180230 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111674
loop_
_publ_author_name
'Liao, Puhong'
'Langloss, Brian W.'
'Johnson, Amber M.'
'Knudsen, Eric R.'
'Tham, Fook S.'
'Julian, Ryan R.'
'Hooley, Richard J.'
_publ_section_title
;
 Two-component control of guest binding in a self-assembled cage molecule
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_page_first              4932
_journal_page_last               4934
_journal_paper_doi               10.1039/c0cc00234h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C106 H83 F12 N19 O13 Pd2 S4'
_chemical_formula_weight         2399.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 107.6573(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.6097(22)
_cell_length_b                   15.0085(12)
_cell_length_c                   14.2322(11)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.32
_cell_volume                     5619.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44210
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.141(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         16961
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0326
_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)+(0.0555P)²+4.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                15443
_reflns_number_total             16961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00234Hsup1.cif
_cod_data_source_block           rhl4_cm
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7111674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.630968(7) 0.5000 0.453113(12) 0.01263(6) Uani 1 2 d S . .
N1A N 0.67217(10) 0.59688(18) 0.4123(2) 0.0151(6) Uani 1 1 d . . .
C2A C 0.65289(13) 0.6329(2) 0.3202(2) 0.0173(6) Uani 1 1 d . . .
H2A H 0.6223 0.6099 0.2763 0.021 Uiso 1 1 calc R . .
C3A C 0.67709(11) 0.7015(2) 0.2908(3) 0.0190(7) Uani 1 1 d . . .
H3A H 0.6636 0.7255 0.2263 0.023 Uiso 1 1 calc R . .
C4A C 0.72157(13) 0.7367(2) 0.3547(3) 0.0198(7) Uani 1 1 d . . .
H4A H 0.7383 0.7854 0.3353 0.024 Uiso 1 1 calc R . .
C5A C 0.74089(12) 0.6984(2) 0.4480(2) 0.0166(7) Uani 1 1 d . . .
C6A C 0.71494(12) 0.6274(2) 0.4737(3) 0.0171(6) Uani 1 1 d . . .
H6A H 0.7283 0.6004 0.5367 0.021 Uiso 1 1 calc R . .
C7A C 0.78721(12) 0.7299(2) 0.5175(2) 0.0199(7) Uani 1 1 d . . .
C8A C 0.82612(12) 0.7568(2) 0.5741(2) 0.0212(7) Uani 1 1 d . . .
C9A C 0.87399(12) 0.7869(2) 0.6375(2) 0.0190(6) Uani 1 1 d . . .
C10A C 0.90159(13) 0.8521(2) 0.6030(3) 0.0204(7) Uani 1 1 d . . .
H10A H 0.8873 0.8790 0.5402 0.024 Uiso 1 1 calc R . .
C11A C 0.95000(13) 0.8763(2) 0.6625(2) 0.0203(7) Uani 1 1 d . . .
H11A H 0.9694 0.9179 0.6385 0.024 Uiso 1 1 calc R . .
C12A C 0.97009(12) 0.8406(2) 0.7555(3) 0.0197(7) Uani 1 1 d . . .
H12A H 1.0031 0.8577 0.7953 0.024 Uiso 1 1 calc R . .
C13A C 0.94152(12) 0.7785(2) 0.7917(2) 0.0177(6) Uani 1 1 d . . .
C14A C 0.89386(12) 0.7510(2) 0.7308(2) 0.0193(6) Uani 1 1 d . . .
H14A H 0.8751 0.7076 0.7537 0.023 Uiso 1 1 calc R . .
C15A C 0.96188(12) 0.7442(2) 0.8916(2) 0.0178(7) Uani 1 1 d . . .
C16A C 0.97786(13) 0.7186(2) 0.9730(3) 0.0217(7) Uani 1 1 d . . .
N17A N 0.98293(10) 0.59469(18) 1.1997(2) 0.0153(6) Uani 1 1 d . . .
C18A C 0.96846(12) 0.6233(2) 1.1045(2) 0.0148(6) Uani 1 1 d . . .
H18A H 0.9394 0.5976 1.0586 0.018 Uiso 1 1 calc R . .
C19A C 0.99510(12) 0.6887(2) 1.0732(2) 0.0170(7) Uani 1 1 d . . .
C20A C 1.03970(13) 0.7248(2) 1.1437(3) 0.0191(7) Uani 1 1 d . . .
H20A H 1.0590 0.7701 1.1252 0.023 Uiso 1 1 calc R . .
C21A C 1.05376(13) 0.6925(2) 1.2382(3) 0.0223(8) Uani 1 1 d . . .
H21A H 1.0835 0.7148 1.2853 0.027 Uiso 1 1 calc R . .
C22A C 1.02500(12) 0.6279(2) 1.2656(3) 0.0183(7) Uani 1 1 d . . .
H22A H 1.0350 0.6067 1.3316 0.022 Uiso 1 1 calc R . .
Pd2 Pd 0.941121(7) 0.5000 1.239632(11) 0.01261(7) Uani 1 2 d S . .
N1B N 0.58930(10) 0.59469(18) 0.4937(2) 0.0141(5) Uani 1 1 d . . .
C2B C 0.54825(12) 0.6305(2) 0.4275(2) 0.0187(7) Uani 1 1 d . . .
H2B H 0.5391 0.6106 0.3610 0.022 Uiso 1 1 calc R . .
C3B C 0.51895(14) 0.6954(3) 0.4530(3) 0.0208(7) Uani 1 1 d . . .
H3B H 0.4900 0.7194 0.4051 0.025 Uiso 1 1 calc R . .
C4B C 0.53280(13) 0.7252(2) 0.5513(3) 0.0208(7) Uani 1 1 d . . .
H4B H 0.5132 0.7694 0.5710 0.025 Uiso 1 1 calc R . .
C5B C 0.57466(13) 0.6897(2) 0.6176(2) 0.0172(7) Uani 1 1 d . . .
C6B C 0.60263(13) 0.6230(2) 0.5856(3) 0.0174(7) Uani 1 1 d . . .
H6B H 0.6318 0.5980 0.6319 0.021 Uiso 1 1 calc R . .
C7B C 0.59247(12) 0.7184(2) 0.7177(2) 0.0185(6) Uani 1 1 d . . .
C8B C 0.60914(13) 0.7445(2) 0.8036(3) 0.0226(7) Uani 1 1 d . . .
C9B C 0.62825(11) 0.7779(2) 0.9009(2) 0.0194(7) Uani 1 1 d . . .
C10B C 0.60105(13) 0.8407(2) 0.9356(2) 0.0194(7) Uani 1 1 d . . .
H10B H 0.5688 0.8603 0.8948 0.023 Uiso 1 1 calc R . .
C11B C 0.62123(12) 0.8753(2) 1.0306(2) 0.0199(7) Uani 1 1 d . . .
H11B H 0.6024 0.9178 1.0547 0.024 Uiso 1 1 calc R . .
C12B C 0.66851(12) 0.8477(2) 1.0897(3) 0.0181(6) Uani 1 1 d . . .
H12B H 0.6822 0.8723 1.1538 0.022 Uiso 1 1 calc R . .
C13B C 0.69607(11) 0.7844(2) 1.0561(2) 0.0175(6) Uani 1 1 d . . .
C14B C 0.67597(12) 0.7493(2) 0.9600(2) 0.0180(6) Uani 1 1 d . . .
H14B H 0.6947 0.7067 0.9358 0.022 Uiso 1 1 calc R . .
C15B C 0.74414(12) 0.7541(2) 1.1192(2) 0.0187(6) Uani 1 1 d . . .
C16B C 0.78357(12) 0.7272(2) 1.1748(2) 0.0198(7) Uani 1 1 d . . .
N17B N 0.90103(10) 0.59597(18) 1.2811(2) 0.0142(5) Uani 1 1 d . . .
C18B C 0.85717(12) 0.6273(2) 1.2180(2) 0.0159(6) Uani 1 1 d . . .
H18B H 0.8446 0.6012 1.1544 0.019 Uiso 1 1 calc R . .
C19B C 0.82964(13) 0.6969(2) 1.2435(2) 0.0165(6) Uani 1 1 d . . .
C20B C 0.84902(12) 0.7347(2) 1.3381(2) 0.0164(6) Uani 1 1 d . . .
H20B H 0.8319 0.7830 1.3575 0.020 Uiso 1 1 calc R . .
C21B C 0.89300(13) 0.7008(2) 1.4019(3) 0.0192(7) Uani 1 1 d . . .
H21B H 0.9061 0.7240 1.4668 0.023 Uiso 1 1 calc R . .
C22B C 0.91843(12) 0.6314(2) 1.3702(3) 0.0166(6) Uani 1 1 d . . .
H22B H 0.9492 0.6091 1.4142 0.020 Uiso 1 1 calc R . .
S1E S 0.00643(4) 0.5000 0.57763(8) 0.0176(2) Uani 1 2 d SU . .
O1E O -0.01634(10) 0.58081(17) 0.60089(19) 0.0277(6) Uani 1 1 d U . .
O2E O 0.01498(13) 0.5000 0.4817(3) 0.0263(8) Uani 1 2 d SU . .
C1E C 0.0704(2) 0.5000 0.6645(4) 0.0269(10) Uani 1 2 d SU . .
F1E F 0.06926(16) 0.5000 0.7574(3) 0.0516(10) Uani 1 2 d SU . .
F2E F 0.09689(9) 0.42818(17) 0.65387(19) 0.0420(6) Uani 1 1 d U . .
S2E S 0.56235(4) 0.5000 0.11309(9) 0.0203(2) Uani 1 2 d SU . .
O4E O 0.58412(9) 0.58140(16) 0.08981(19) 0.0242(5) Uani 1 1 d U . .
O5E O 0.55410(12) 0.5000 0.2085(2) 0.0253(8) Uani 1 2 d SU . .
C2E C 0.49792(18) 0.5000 0.0265(4) 0.0264(11) Uani 1 2 d SU . .
F4E F 0.47281(8) 0.42856(15) 0.03932(18) 0.0366(5) Uani 1 1 d U . .
F5E F 0.50014(12) 0.5000 -0.0662(2) 0.0385(8) Uani 1 2 d SU . .
S3E S 0.81165(4) 1.0000 0.35000(9) 0.0340(2) Uani 1 2 d SU . .
O7E O 0.78459(17) 0.91884(12) 0.3534(4) 0.0686(8) Uani 1 1 d U . .
O8E O 0.86634(13) 1.0000 0.3934(3) 0.0537(9) Uani 1 2 d SU . .
C3E C 0.80382(14) 1.0000 0.2180(4) 0.0356(8) Uani 1 2 d SU . .
F7E F 0.75524(11) 1.0000 0.1657(3) 0.0689(10) Uani 1 2 d SU . .
F8E F 0.82548(7) 0.92814(12) 0.19209(15) 0.0441(4) Uani 1 1 d U . .
S4E S 0.75070(6) 0.48391(11) 0.75107(11) 0.0375(5) Uani 0.50 1 d PDU A -1
O10E O 0.7136(2) 0.4943(10) 0.6564(2) 0.069(2) Uani 0.50 1 d PDU A -1
O11E O 0.7323(2) 0.4384(3) 0.8222(3) 0.0497(11) Uani 0.50 1 d PDU A -1
O12E O 0.8002(2) 0.4574(4) 0.7500(7) 0.124(4) Uani 0.50 1 d PDU A -1
C4E C 0.75868(16) 0.5996(3) 0.7901(3) 0.0359(12) Uani 0.50 1 d PDU A -1
F10E F 0.77488(16) 0.6482(3) 0.7270(3) 0.0517(10) Uani 0.50 1 d PDU A -1
F11E F 0.71514(17) 0.6344(3) 0.7929(3) 0.0639(13) Uani 0.50 1 d PDU A -1
F12E F 0.7922(2) 0.6094(4) 0.8782(3) 0.092(2) Uani 0.50 1 d PDU A -1
N1S N 0.55734(15) 0.5000 0.7255(3) 0.0290(9) Uani 1 2 d SDU . .
C2S C 0.58759(16) 0.5000 0.8007(3) 0.0251(10) Uani 1 2 d SDU . .
C3S C 0.6259(2) 0.5000 0.8979(3) 0.0369(12) Uani 1 2 d SDU . .
H3C H 0.6599 0.5000 0.8899 0.055 Uiso 1 2 d SR . .
H3D H 0.6217 0.4467 0.9344 0.055 Uiso 1 1 d R . .
N4S N 1.01102(17) 0.5000 0.9606(3) 0.0308(10) Uani 1 2 d SDU . .
C5S C 0.98111(17) 0.5000 0.8862(3) 0.0267(10) Uani 1 2 d SDU . .
C6S C 0.9422(2) 0.5000 0.7902(4) 0.0451(15) Uani 1 2 d SDU . .
H6C H 0.9084 0.5000 0.7996 0.068 Uiso 1 2 d SR . .
H6D H 0.9460 0.4467 0.7533 0.068 Uiso 1 1 d R . .
N7S N 0.9372(4) 0.2031(5) 0.2168(7) 0.0223(18) Uani 0.50 1 d PDU B -1
C8S C 0.9366(2) 0.1280(3) 0.2252(4) 0.0301(10) Uani 0.50 1 d PDU B -1
C9S C 0.9376(2) 0.0300(3) 0.2339(5) 0.0405(14) Uani 0.50 1 d PDU B -1
H9A H 0.9096 0.0045 0.1809 0.061 Uiso 0.50 1 calc PR B -1
H9B H 0.9339 0.0130 0.2979 0.061 Uiso 0.50 1 calc PR B -1
H9C H 0.9700 0.0074 0.2288 0.061 Uiso 0.50 1 calc PR B -1
N7D N 0.9375(6) 0.1885(7) 0.2248(7) 0.040(3) Uani 0.50 1 d PDU C 2
C8D C 0.9111(2) 0.1880(4) 0.1461(4) 0.0253(14) Uani 0.50 1 d PDU C 2
C9D C 0.8728(3) 0.1807(7) 0.0493(4) 0.042(2) Uani 0.50 1 d PDU C 2
H9D H 0.8429 0.1495 0.0560 0.063 Uiso 0.50 1 calc PR C 2
H9E H 0.8870 0.1473 0.0046 0.063 Uiso 0.50 1 calc PR C 2
H9F H 0.8630 0.2405 0.0225 0.063 Uiso 0.50 1 calc PR C 2
N10S N 0.63226(15) 0.1931(2) 0.4709(3) 0.0384(8) Uani 1 1 d DU . .
C11S C 0.66118(15) 0.1874(3) 0.5475(3) 0.0414(10) Uani 1 1 d DU . .
C12S C 0.69760(19) 0.1834(5) 0.6473(3) 0.078(2) Uani 1 1 d DU . .
H12C H 0.6804 0.2002 0.6957 0.117 Uiso 1 1 calc R . .
H12D H 0.7257 0.2246 0.6519 0.117 Uiso 1 1 calc R . .
H12E H 0.7109 0.1226 0.6609 0.117 Uiso 1 1 calc R . .
N13S N 0.80002(15) 0.5000 0.3710(3) 0.0480(9) Uani 1 2 d SDU . .
C14S C 0.82417(14) 0.5000 0.4512(3) 0.0331(8) Uani 1 2 d SDU . .
C15S C 0.8567(2) 0.5000 0.5548(3) 0.0407(11) Uani 1 2 d SDU . .
H15A H 0.8925 0.5000 0.5568 0.061 Uiso 1 2 d SR . .
H15B H 0.8496 0.4467 0.5881 0.061 Uiso 1 1 d R . .
N16S N 0.77113(14) 0.5000 0.0559(3) 0.0451(9) Uani 1 2 d SDU . .
C17S C 0.74169(12) 0.5000 0.0961(3) 0.0285(7) Uani 1 2 d SDU . .
C18S C 0.7062(2) 0.5000 0.1531(4) 0.0489(16) Uani 1 2 d SDU . .
H18C H 0.7251 0.5000 0.2236 0.073 Uiso 1 2 d SR . .
H18D H 0.6848 0.4467 0.1372 0.073 Uiso 1 1 d R . .
N19S N 0.7767(3) 0.0000 0.6601(9) 0.164(5) Uani 1 2 d SDU . .
C20S C 0.8145(2) 0.0000 0.7205(6) 0.0728(19) Uani 1 2 d SDU . .
C21S C 0.8647(2) 0.0000 0.7921(4) 0.0494(15) Uani 1 2 d SDU . .
H21C H 0.8905 0.0000 0.7576 0.074 Uiso 1 2 d SR . .
H21D H 0.8688 -0.0533 0.8335 0.074 Uiso 1 1 d R . .
N22S N 0.7717(3) 0.1313(8) 0.8753(6) 0.101(3) Uani 0.50 1 d PDU D -1
C23S C 0.7445(3) 0.0781(7) 0.8890(6) 0.090(3) Uani 0.50 1 d PDU D -1
C24S C 0.7095(4) 0.0092(8) 0.9047(8) 0.079(3) Uani 0.50 1 d PDU D -1
H24A H 0.7059 -0.0383 0.8558 0.119 Uiso 0.50 1 calc PR D -1
H24B H 0.6762 0.0360 0.8974 0.119 Uiso 0.50 1 calc PR D -1
H24C H 0.7232 -0.0157 0.9711 0.119 Uiso 0.50 1 calc PR D -1
N25S N 0.6343(2) 1.0000 0.2478(3) 0.0678(14) Uani 1 2 d SDU . .
C26S C 0.66036(18) 1.0000 0.3274(3) 0.0461(11) Uani 1 2 d SDU . .
C27S C 0.69332(17) 1.0000 0.4296(3) 0.0459(10) Uani 1 2 d SDU . .
H27A H 0.6724 1.0000 0.4743 0.069 Uiso 1 2 d SR . .
H27B H 0.7148 1.0533 0.4415 0.069 Uiso 1 1 d R . .
O1W O 0.8622(2) 0.4779(12) -0.0023(5) 0.108(7) Uani 0.50 1 d PD . .
H1W H 0.865(3) 0.5000 0.0542(16) 0.130 Uiso 1 2 d SD . .
H2W H 0.8343(14) 0.5000 -0.039(5) 0.130 Uiso 1 2 d SD . .
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'
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
N1B Pd1 N1B 89.44(15) 2_565 .
N1B Pd1 N1A 179.13(12) 2_565 .
N1B Pd1 N1A 89.72(9) . .
N1B Pd1 N1A 89.72(9) 2_565 2_565
N1B Pd1 N1A 179.13(12) . 2_565
N1A Pd1 N1A 91.11(15) . 2_565
C6A N1A C2A 120.5(3) . .
C6A N1A Pd1 121.5(2) . .
C2A N1A Pd1 117.9(2) . .
C3A C2A N1A 120.6(3) . .
C3A C2A H2A 119.7 . .
N1A C2A H2A 119.7 . .
C2A C3A C4A 120.3(3) . .
C2A C3A H3A 119.9 . .
C4A C3A H3A 119.9 . .
C3A C4A C5A 118.2(3) . .
C3A C4A H4A 120.9 . .
C5A C4A H4A 120.9 . .
C6A C5A C4A 119.1(3) . .
C6A C5A C7A 119.4(3) . .
C4A C5A C7A 121.5(3) . .
N1A C6A C5A 121.3(3) . .
N1A C6A H6A 119.4 . .
C5A C6A H6A 119.4 . .
C8A C7A C5A 178.8(4) . .
C7A C8A C9A 176.5(4) . .
C14A C9A C10A 120.2(3) . .
C14A C9A C8A 120.3(3) . .
C10A C9A C8A 119.4(3) . .
C11A C10A C9A 119.1(3) . .
C11A C10A H10A 120.5 . .
C9A C10A H10A 120.5 . .
C12A C11A C10A 120.9(3) . .
C12A C11A H11A 119.5 . .
C10A C11A H11A 119.5 . .
C11A C12A C13A 119.9(3) . .
C11A C12A H12A 120.0 . .
C13A C12A H12A 120.0 . .
C14A C13A C12A 119.5(3) . .
C14A C13A C15A 120.8(3) . .
C12A C13A C15A 119.7(3) . .
C9A C14A C13A 120.3(3) . .
C9A C14A H14A 119.9 . .
C13A C14A H14A 119.9 . .
C16A C15A C13A 178.2(4) . .
C15A C16A C19A 177.2(4) . .
C22A N17A C18A 120.5(3) . .
C22A N17A Pd2 120.7(2) . .
C18A N17A Pd2 118.8(2) . .
N17A C18A C19A 121.5(3) . .
N17A C18A H18A 119.3 . .
C19A C18A H18A 119.3 . .
C18A C19A C16A 119.7(3) . .
C18A C19A C20A 118.0(3) . .
C16A C19A C20A 122.2(3) . .
C21A C20A C19A 118.7(3) . .
C21A C20A H20A 120.6 . .
C19A C20A H20A 120.6 . .
C20A C21A C22A 120.5(3) . .
C20A C21A H21A 119.7 . .
C22A C21A H21A 119.7 . .
N17A C22A C21A 120.8(3) . .
N17A C22A H22A 119.6 . .
C21A C22A H22A 119.6 . .
N17B Pd2 N17B 91.50(15) 2_565 .
N17B Pd2 N17A 178.60(12) 2_565 .
N17B Pd2 N17A 89.48(9) . .
N17B Pd2 N17A 89.48(9) 2_565 2_565
N17B Pd2 N17A 178.60(12) . 2_565
N17A Pd2 N17A 89.52(15) . 2_565
C6B N1B C2B 119.2(3) . .
C6B N1B Pd1 119.9(2) . .
C2B N1B Pd1 120.9(2) . .
N1B C2B C3B 122.2(3) . .
N1B C2B H2B 118.9 . .
C3B C2B H2B 118.9 . .
C2B C3B C4B 118.8(3) . .
C2B C3B H3B 120.6 . .
C4B C3B H3B 120.6 . .
C5B C4B C3B 118.9(3) . .
C5B C4B H4B 120.6 . .
C3B C4B H4B 120.6 . .
C4B C5B C6B 118.9(3) . .
C4B C5B C7B 122.6(3) . .
C6B C5B C7B 118.5(3) . .
N1B C6B C5B 122.0(3) . .
N1B C6B H6B 119.0 . .
C5B C6B H6B 119.0 . .
C8B C7B C5B 178.0(4) . .
C7B C8B C9B 177.8(4) . .
C10B C9B C14B 120.5(3) . .
C10B C9B C8B 120.5(3) . .
C14B C9B C8B 118.9(3) . .
C9B C10B C11B 119.8(3) . .
C9B C10B H10B 120.1 . .
C11B C10B H10B 120.1 . .
C12B C11B C10B 120.3(3) . .
C12B C11B H11B 119.9 . .
C10B C11B H11B 119.9 . .
C11B C12B C13B 120.5(3) . .
C11B C12B H12B 119.7 . .
C13B C12B H12B 119.7 . .
C12B C13B C14B 119.6(3) . .
C12B C13B C15B 120.1(3) . .
C14B C13B C15B 120.3(3) . .
C9B C14B C13B 119.3(3) . .
C9B C14B H14B 120.3 . .
C13B C14B H14B 120.3 . .
C16B C15B C13B 177.4(4) . .
C15B C16B C19B 177.8(4) . .
C22B N17B C18B 119.2(3) . .
C22B N17B Pd2 119.8(2) . .
C18B N17B Pd2 121.0(2) . .
N17B C18B C19B 122.1(3) . .
N17B C18B H18B 118.9 . .
C19B C18B H18B 118.9 . .
C18B C19B C20B 118.0(3) . .
C18B C19B C16B 120.1(3) . .
C20B C19B C16B 122.0(3) . .
C21B C20B C19B 119.1(3) . .
C21B C20B H20B 120.5 . .
C19B C20B H20B 120.5 . .
C20B C21B C22B 119.3(3) . .
C20B C21B H21B 120.3 . .
C22B C21B H21B 120.3 . .
N17B C22B C21B 122.3(3) . .
N17B C22B H22B 118.9 . .
C21B C22B H22B 118.9 . .
O1E S1E O1E 113.5(2) 2_565 .
O1E S1E O2E 114.80(13) 2_565 .
O1E S1E O2E 114.80(13) . .
O1E S1E C1E 104.05(14) 2_565 .
O1E S1E C1E 104.05(15) . .
O2E S1E C1E 103.8(2) . .
F1E C1E F2E 106.9(3) . 2_565
F1E C1E F2E 106.9(3) . .
F2E C1E F2E 107.4(4) 2_565 .
F1E C1E S1E 111.4(4) . .
F2E C1E S1E 112.0(3) 2_565 .
F2E C1E S1E 112.0(3) . .
O4E S2E O4E 115.6(2) . 2_565
O4E S2E O5E 114.29(12) . .
O4E S2E O5E 114.29(12) 2_565 .
O4E S2E C2E 103.45(14) . .
O4E S2E C2E 103.45(14) 2_565 .
O5E S2E C2E 103.6(2) . .
F4E C2E F4E 108.8(4) . 2_565
F4E C2E F5E 108.6(3) . .
F4E C2E F5E 108.6(3) 2_565 .
F4E C2E S2E 110.6(2) . .
F4E C2E S2E 110.6(2) 2_565 .
F5E C2E S2E 109.7(3) . .
O7E S3E O7E 115.9(3) . 2_575
O7E S3E O8E 118.1(2) . .
O7E S3E O8E 118.1(2) 2_575 .
O7E S3E C3E 97.7(2) . .
O7E S3E C3E 97.7(2) 2_575 .
O8E S3E C3E 102.8(2) . .
F7E C3E F8E 107.9(3) . 2_575
F7E C3E F8E 107.9(3) . .
F8E C3E F8E 107.4(3) 2_575 .
F7E C3E S3E 111.3(3) . .
F8E C3E S3E 111.1(2) 2_575 .
F8E C3E S3E 111.1(2) . .
O12E S4E O10E 115.6(4) . .
O12E S4E O11E 114.8(4) . .
O10E S4E O11E 114.3(4) . .
O12E S4E C4E 104.0(3) . .
O10E S4E C4E 99.8(6) . .
O11E S4E C4E 105.9(3) . .
F12E C4E F11E 108.0(4) . .
F12E C4E F10E 107.2(4) . .
F11E C4E F10E 107.3(4) . .
F12E C4E S4E 112.5(4) . .
F11E C4E S4E 111.1(3) . .
F10E C4E S4E 110.5(3) . .
N1S C2S C3S 179.3(5) . .
C2S C3S H3C 109.5 . .
C2S C3S H3D 109.5 . .
H3C C3S H3D 109.5 . .
N4S C5S C6S 179.6(6) . .
C5S C6S H6C 109.5 . .
C5S C6S H6D 109.5 . .
H6C C6S H6D 109.5 . .
N7S C8S C9S 177.3(8) . .
C8S C9S H9A 109.5 . .
C8S C9S H9B 109.5 . .
H9A C9S H9B 109.5 . .
C8S C9S H9C 109.5 . .
H9A C9S H9C 109.5 . .
H9B C9S H9C 109.5 . .
N7D C8D C9D 172.9(10) . .
C8D C9D H9D 109.5 . .
C8D C9D H9E 109.5 . .
H9D C9D H9E 109.5 . .
C8D C9D H9F 109.5 . .
H9D C9D H9F 109.5 . .
H9E C9D H9F 109.5 . .
N10S C11S C12S 177.7(6) . .
C11S C12S H12C 109.5 . .
C11S C12S H12D 109.5 . .
H12C C12S H12D 109.5 . .
C11S C12S H12E 109.5 . .
H12C C12S H12E 109.5 . .
H12D C12S H12E 109.5 . .
N13S C14S C15S 178.6(5) . .
C14S C15S H15A 109.5 . .
C14S C15S H15B 109.5 . .
H15A C15S H15B 109.5 . .
N16S C17S C18S 176.7(5) . .
C17S C18S H18C 109.5 . .
C17S C18S H18D 109.5 . .
H18C C18S H18D 109.5 . .
N19S C20S C21S 175.7(11) . .
C20S C21S H21C 109.5 . .
C20S C21S H21D 109.5 . .
H21C C21S H21D 109.5 . .
N22S C23S C24S 178.8(10) . .
C23S C24S H24A 109.5 . .
C23S C24S H24B 109.5 . .
H24A C24S H24B 109.5 . .
C23S C24S H24C 109.5 . .
H24A C24S H24C 109.5 . .
H24B C24S H24C 109.5 . .
N25S C26S C27S 179.4(6) . .
C26S C27S H27A 109.5 . .
C26S C27S H27B 109.5 . .
H27A C27S H27B 109.5 . .
O1W O1W H1W 67.1(13) 2_565 .
O1W O1W H2W 67.2(13) 2_565 .
H1W O1W H2W 102.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1B 2.020(3) 2_565
Pd1 N1B 2.020(3) .
Pd1 N1A 2.037(3) .
Pd1 N1A 2.037(3) 2_565
N1A C6A 1.320(4) .
N1A C2A 1.368(4) .
C2A C3A 1.360(5) .
C2A H2A 0.9500 .
C3A C4A 1.392(5) .
C3A H3A 0.9500 .
C4A C5A 1.396(5) .
C4A H4A 0.9500 .
C5A C6A 1.394(5) .
C5A C7A 1.438(4) .
C6A H6A 0.9500 .
C7A C8A 1.201(4) .
C8A C9A 1.429(4) .
C9A C14A 1.384(5) .
C9A C10A 1.416(5) .
C10A C11A 1.396(5) .
C10A H10A 0.9500 .
C11A C12A 1.380(5) .
C11A H11A 0.9500 .
C12A C13A 1.415(4) .
C12A H12A 0.9500 .
C13A C14A 1.400(4) .
C13A C15A 1.455(4) .
C14A H14A 0.9500 .
C15A C16A 1.172(5) .
C16A C19A 1.432(5) .
N17A C22A 1.348(4) .
N17A C18A 1.361(4) .
N17A Pd2 2.018(3) .
C18A C19A 1.380(5) .
C18A H18A 0.9500 .
C19A C20A 1.438(5) .
C20A C21A 1.370(5) .
C20A H20A 0.9500 .
C21A C22A 1.382(5) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
Pd2 N17B 2.011(3) 2_565
Pd2 N17B 2.011(3) .
Pd2 N17A 2.018(3) 2_565
N1B C6B 1.317(4) .
N1B C2B 1.347(4) .
C2B C3B 1.383(5) .
C2B H2B 0.9500 .
C3B C4B 1.407(5) .
C3B H3B 0.9500 .
C4B C5B 1.360(5) .
C4B H4B 0.9500 .
C5B C6B 1.422(5) .
C5B C7B 1.425(5) .
C6B H6B 0.9500 .
C7B C8B 1.233(5) .
C8B C9B 1.415(5) .
C9B C10B 1.387(5) .
C9B C14B 1.398(4) .
C10B C11B 1.396(4) .
C10B H10B 0.9500 .
C11B C12B 1.385(4) .
C11B H11B 0.9500 .
C12B C13B 1.390(5) .
C12B H12B 0.9500 .
C13B C14B 1.412(4) .
C13B C15B 1.433(4) .
C14B H14B 0.9500 .
C15B C16B 1.205(5) .
C16B C19B 1.424(5) .
N17B C22B 1.324(4) .
N17B C18B 1.354(4) .
C18B C19B 1.404(5) .
C18B H18B 0.9500 .
C19B C20B 1.408(5) .
C20B C21B 1.375(5) .
C20B H20B 0.9500 .
C21B C22B 1.405(5) .
C21B H21B 0.9500 .
C22B H22B 0.9500 .
S1E O1E 1.450(3) 2_565
S1E O1E 1.450(3) .
S1E O2E 1.454(4) .
S1E C1E 1.822(5) .
C1E F1E 1.331(6) .
C1E F2E 1.338(4) 2_565
C1E F2E 1.338(4) .
S2E O4E 1.444(3) .
S2E O4E 1.444(3) 2_565
S2E O5E 1.444(4) .
S2E C2E 1.831(5) .
C2E F4E 1.319(4) .
C2E F4E 1.319(4) 2_565
C2E F5E 1.340(6) .
S3E O7E 1.437(3) .
S3E O7E 1.437(3) 2_575
S3E O8E 1.448(4) .
S3E C3E 1.825(5) .
C3E F7E 1.322(5) .
C3E F8E 1.338(3) 2_575
C3E F8E 1.338(3) .
S4E O12E 1.429(4) .
S4E O10E 1.432(4) .
S4E O11E 1.435(3) .
S4E C4E 1.816(4) .
C4E F12E 1.321(4) .
C4E F11E 1.323(4) .
C4E F10E 1.335(4) .
N1S C2S 1.141(4) .
C2S C3S 1.464(4) .
C3S H3C 0.9800 .
C3S H3D 0.9800 .
N4S C5S 1.128(4) .
C5S C6S 1.460(4) .
C6S H6C 0.9800 .
C6S H6D 0.9800 .
N7S C8S 1.135(5) .
C8S C9S 1.475(4) .
C9S H9A 0.9800 .
C9S H9B 0.9800 .
C9S H9C 0.9800 .
N7D C8D 1.136(5) .
C8D C9D 1.464(4) .
C9D H9D 0.9800 .
C9D H9E 0.9800 .
C9D H9F 0.9800 .
N10S C11S 1.142(4) .
C11S C12S 1.472(4) .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
C12S H12E 0.9800 .
N13S C14S 1.134(4) .
C14S C15S 1.476(4) .
C15S H15A 0.9800 .
C15S H15B 0.9800 .
N16S C17S 1.127(4) .
C17S C18S 1.449(4) .
C18S H18C 0.9800 .
C18S H18D 0.9800 .
N19S C20S 1.132(5) .
C20S C21S 1.451(4) .
C21S H21C 0.9800 .
C21S H21D 0.9800 .
N22S C23S 1.154(5) .
C23S C24S 1.477(5) .
C24S H24A 0.9800 .
C24S H24B 0.9800 .
C24S H24C 0.9800 .
N25S C26S 1.144(4) .
C26S C27S 1.463(4) .
C27S H27A 0.9800 .
C27S H27B 0.9800 .
O1W O1W 0.66(4) 2_565
O1W H1W 0.853(10) .
O1W H2W 0.855(10) .
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
N1B Pd1 N1A C6A 109(9) 2_565 .
N1B Pd1 N1A C6A 92.8(3) . .
N1A Pd1 N1A C6A -87.4(3) 2_565 .
N1B Pd1 N1A C2A -68(9) 2_565 .
N1B Pd1 N1A C2A -84.0(2) . .
N1A Pd1 N1A C2A 95.7(2) 2_565 .
C6A N1A C2A C3A -0.8(5) . .
Pd1 N1A C2A C3A 176.0(2) . .
N1A C2A C3A C4A -0.8(5) . .
C2A C3A C4A C5A 1.4(5) . .
C3A C4A C5A C6A -0.4(5) . .
C3A C4A C5A C7A 178.8(3) . .
C2A N1A C6A C5A 1.8(5) . .
Pd1 N1A C6A C5A -174.9(2) . .
C4A C5A C6A N1A -1.2(5) . .
C7A C5A C6A N1A 179.6(3) . .
C6A C5A C7A C8A 160(19) . .
C4A C5A C7A C8A -19(20) . .
C5A C7A C8A C9A -48(23) . .
C7A C8A C9A C14A -115(6) . .
C7A C8A C9A C10A 63(7) . .
C14A C9A C10A C11A 3.1(5) . .
C8A C9A C10A C11A -175.2(3) . .
C9A C10A C11A C12A -3.0(5) . .
C10A C11A C12A C13A 0.1(5) . .
C11A C12A C13A C14A 2.6(5) . .
C11A C12A C13A C15A -177.1(3) . .
C10A C9A C14A C13A -0.4(5) . .
C8A C9A C14A C13A 177.9(3) . .
C12A C13A C14A C9A -2.5(5) . .
C15A C13A C14A C9A 177.3(3) . .
C14A C13A C15A C16A -98(12) . .
C12A C13A C15A C16A 81(12) . .
C13A C15A C16A C19A 45(17) . .
C22A N17A C18A C19A -2.2(5) . .
Pd2 N17A C18A C19A 179.1(2) . .
N17A C18A C19A C16A -178.3(3) . .
N17A C18A C19A C20A 1.5(5) . .
C15A C16A C19A C18A 61(8) . .
C15A C16A C19A C20A -119(8) . .
C18A C19A C20A C21A 0.2(5) . .
C16A C19A C20A C21A -179.9(3) . .
C19A C20A C21A C22A -1.3(5) . .
C18A N17A C22A C21A 1.0(5) . .
Pd2 N17A C22A C21A 179.8(3) . .
C20A C21A C22A N17A 0.7(5) . .
C22A N17A Pd2 N17B -46(5) . 2_565
C18A N17A Pd2 N17B 132(5) . 2_565
C22A N17A Pd2 N17B 88.0(2) . .
C18A N17A Pd2 N17B -93.2(2) . .
C22A N17A Pd2 N17A -91.0(3) . 2_565
C18A N17A Pd2 N17A 87.8(2) . 2_565
N1B Pd1 N1B C6B 87.3(3) 2_565 .
N1A Pd1 N1B C6B -92.9(3) . .
N1A Pd1 N1B C6B 103(9) 2_565 .
N1B Pd1 N1B C2B -93.6(3) 2_565 .
N1A Pd1 N1B C2B 86.1(3) . .
N1A Pd1 N1B C2B -78(9) 2_565 .
C6B N1B C2B C3B -1.0(5) . .
Pd1 N1B C2B C3B 179.9(3) . .
N1B C2B C3B C4B 0.5(5) . .
C2B C3B C4B C5B 0.4(5) . .
C3B C4B C5B C6B -0.7(5) . .
C3B C4B C5B C7B 177.6(3) . .
C2B N1B C6B C5B 0.7(5) . .
Pd1 N1B C6B C5B 179.7(2) . .
C4B C5B C6B N1B 0.2(5) . .
C7B C5B C6B N1B -178.3(3) . .
C4B C5B C7B C8B -107(11) . .
C6B C5B C7B C8B 71(11) . .
C5B C7B C8B C9B 55(16) . .
C7B C8B C9B C10B 59(9) . .
C7B C8B C9B C14B -118(9) . .
C14B C9B C10B C11B -0.6(5) . .
C8B C9B C10B C11B -177.8(3) . .
C9B C10B C11B C12B 0.8(5) . .
C10B C11B C12B C13B -1.1(5) . .
C11B C12B C13B C14B 1.2(5) . .
C11B C12B C13B C15B -177.8(3) . .
C10B C9B C14B C13B 0.7(5) . .
C8B C9B C14B C13B 178.0(3) . .
C12B C13B C14B C9B -1.0(5) . .
C15B C13B C14B C9B 178.0(3) . .
C12B C13B C15B C16B 62(8) . .
C14B C13B C15B C16B -117(8) . .
C13B C15B C16B C19B -47(16) . .
N17B Pd2 N17B C22B 94.3(2) 2_565 .
N17A Pd2 N17B C22B -84.7(3) . .
N17A Pd2 N17B C22B -40(5) 2_565 .
N17B Pd2 N17B C18B -87.9(3) 2_565 .
N17A Pd2 N17B C18B 93.1(2) . .
N17A Pd2 N17B C18B 138(5) 2_565 .
C22B N17B C18B C19B 0.7(5) . .
Pd2 N17B C18B C19B -177.1(2) . .
N17B C18B C19B C20B 0.2(5) . .
N17B C18B C19B C16B -179.7(3) . .
C15B C16B C19B C18B 160(10) . .
C15B C16B C19B C20B -20(10) . .
C18B C19B C20B C21B -1.6(5) . .
C16B C19B C20B C21B 178.3(3) . .
C19B C20B C21B C22B 2.2(5) . .
C18B N17B C22B C21B -0.1(5) . .
Pd2 N17B C22B C21B 177.7(2) . .
C20B C21B C22B N17B -1.3(5) . .
O1E S1E C1E F1E -59.57(13) 2_565 .
O1E S1E C1E F1E 59.57(13) . .
O2E S1E C1E F1E 180.0 . .
O1E S1E C1E F2E -179.2(3) 2_565 2_565
O1E S1E C1E F2E -60.1(4) . 2_565
O2E S1E C1E F2E 60.3(3) . 2_565
O1E S1E C1E F2E 60.1(4) 2_565 .
O1E S1E C1E F2E 179.2(3) . .
O2E S1E C1E F2E -60.3(3) . .
O4E S2E C2E F4E -179.8(3) . .
O4E S2E C2E F4E 59.3(3) 2_565 .
O5E S2E C2E F4E -60.2(3) . .
O4E S2E C2E F4E -59.3(3) . 2_565
O4E S2E C2E F4E 179.8(3) 2_565 2_565
O5E S2E C2E F4E 60.2(3) . 2_565
O4E S2E C2E F5E 60.47(12) . .
O4E S2E C2E F5E -60.47(12) 2_565 .
O5E S2E C2E F5E 180.0 . .
O7E S3E C3E F7E 58.78(16) . .
O7E S3E C3E F7E -58.78(16) 2_575 .
O8E S3E C3E F7E 180.0 . .
O7E S3E C3E F8E 179.0(3) . 2_575
O7E S3E C3E F8E 61.4(3) 2_575 2_575
O8E S3E C3E F8E -59.8(2) . 2_575
O7E S3E C3E F8E -61.4(3) . .
O7E S3E C3E F8E -179.0(3) 2_575 .
O8E S3E C3E F8E 59.8(2) . .
O12E S4E C4E F12E -60.0(5) . .
O10E S4E C4E F12E -179.7(4) . .
O11E S4E C4E F12E 61.4(5) . .
O12E S4E C4E F11E 178.8(5) . .
O10E S4E C4E F11E 59.1(4) . .
O11E S4E C4E F11E -59.8(4) . .
O12E S4E C4E F10E 59.8(5) . .
O10E S4E C4E F10E -59.9(4) . .
O11E S4E C4E F10E -178.8(4) . .
