#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024799.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_4024799
loop_
_publ_author_name
'Víctor Blanco'
'Albert Gutiérrez'
'Carlos Platas-Iglesias'
'Carlos Peinador'
'José M. Quintela'
_publ_section_title
;
Expanding the Cavity Size: Preparation of 2:1 Inclusion Complexes Based on
Dinuclear Square Metallocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6577
_journal_page_last               6583
_journal_paper_doi               10.1021/jo901034c
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C93 H96 F45 N21 O24 P4.5 Pd3 S6'
_chemical_formula_weight         3382.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.957(2)
_cell_length_b                   19.8218(14)
_cell_length_c                   36.046(4)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.401
_cell_measurement_theta_min      5.038
_cell_volume                     18567(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            69150
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         0.61
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6690
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.225
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16981
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.511
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_gt           0.1481
_refine_ls_shift/su_max          0.170
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4005
_refine_ls_wR_factor_ref         0.4487
_reflns_number_gt                9198
_reflns_number_total             16981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901034c_si_002.cif
_cod_data_source_block           0732803_1s
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C93 H96 F45 N21 O24 P4.50 Pd3 S6'
_cod_database_code               4024799
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'
'-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
C1 C 0.3636(6) 0.1036(7) 0.2901(5) 0.064(4) Uani 1 1 d . . .
H1 H 0.3290 0.0977 0.2724 0.076 Uiso 1 1 calc R . .
C2 C 0.3975(9) 0.1471(8) 0.2800(6) 0.093(6) Uani 1 1 d . . .
H2 H 0.3854 0.1727 0.2560 0.112 Uiso 1 1 calc R . .
C3 C 0.4505(6) 0.1512(8) 0.3067(6) 0.077(5) Uani 1 1 d . . .
C4 C 0.4642(7) 0.1196(9) 0.3413(6) 0.081(5) Uani 1 1 d . . .
H4 H 0.4981 0.1242 0.3606 0.097 Uiso 1 1 calc R . .
C5 C 0.4297(5) 0.0809(7) 0.3489(5) 0.063(4) Uani 1 1 d . . .
H5 H 0.4406 0.0575 0.3736 0.076 Uiso 1 1 calc R . .
C6 C 0.4900(7) 0.1922(10) 0.2966(6) 0.097(6) Uani 1 1 d . . .
H6 H 0.5238 0.1965 0.3162 0.116 Uiso 1 1 calc R . .
C7 C 0.4801(10) 0.2198(9) 0.2645(7) 0.105(6) Uani 1 1 d . . .
H7 H 0.4464 0.2164 0.2449 0.126 Uiso 1 1 calc R . .
C8 C 0.6082(6) 0.2983(8) 0.2669(4) 0.063(4) Uani 1 1 d . . .
H8 H 0.6441 0.2970 0.2821 0.076 Uiso 1 1 calc R . .
C9 C 0.5759(6) 0.2593(8) 0.2777(5) 0.067(4) Uani 1 1 d . . .
H9 H 0.5887 0.2308 0.3005 0.081 Uiso 1 1 calc R . .
C10 C 0.5227(6) 0.2616(7) 0.2547(5) 0.068(4) Uani 1 1 d . . .
C11 C 0.5066(6) 0.3015(9) 0.2233(5) 0.078(5) Uani 1 1 d . . .
H11 H 0.4709 0.3027 0.2075 0.094 Uiso 1 1 calc R . .
C12 C 0.5390(5) 0.3409(7) 0.2127(4) 0.065(4) Uani 1 1 d . . .
H12 H 0.5260 0.3695 0.1900 0.078 Uiso 1 1 calc R . .
C13 C 0.6237(6) 0.3815(7) 0.2223(4) 0.062(4) Uani 1 1 d . . .
H13A H 0.6059 0.4243 0.2112 0.075 Uiso 1 1 calc R . .
H13B H 0.6549 0.3926 0.2458 0.075 Uiso 1 1 calc R . .
C14 C 0.6796(7) 0.3050(10) 0.2041(5) 0.086(5) Uani 1 1 d . . .
H14 H 0.6996 0.2995 0.2317 0.104 Uiso 1 1 calc R . .
C15 C 0.6926(7) 0.2696(11) 0.1769(6) 0.100(6) Uani 1 1 d . . .
H15 H 0.7220 0.2413 0.1855 0.120 Uiso 1 1 calc R . .
C16 C 0.6639(7) 0.2748(8) 0.1381(6) 0.075(4) Uani 1 1 d . . .
C17 C 0.6213(8) 0.3253(9) 0.1258(5) 0.086(5) Uani 1 1 d . . .
H17 H 0.6014 0.3332 0.0984 0.103 Uiso 1 1 calc R . .
C18 C 0.6119(7) 0.3590(8) 0.1547(5) 0.074(4) Uani 1 1 d . . .
H18 H 0.5851 0.3917 0.1472 0.089 Uiso 1 1 calc R . .
C19 C 0.6760(8) 0.2324(12) 0.1076(6) 0.104(6) Uani 1 1 d . . .
H19 H 0.7096 0.2139 0.1154 0.125 Uiso 1 1 calc R . .
C20 C 0.6453(7) 0.2201(10) 0.0732(5) 0.089(5) Uani 1 1 d . . .
H20 H 0.6137 0.2441 0.0633 0.107 Uiso 1 1 calc R . .
C21 C 0.7087(7) 0.0988(9) 0.0216(5) 0.085(5) Uani 1 1 d . . .
H21 H 0.7419 0.0864 0.0223 0.101 Uiso 1 1 calc R . .
C22 C 0.7039(8) 0.1432(9) 0.0495(5) 0.090(5) Uani 1 1 d . . .
H22 H 0.7339 0.1569 0.0711 0.108 Uiso 1 1 calc R . .
C23 C 0.6562(8) 0.1686(9) 0.0466(5) 0.083(5) Uani 1 1 d . . .
C24 C 0.6142(7) 0.1431(11) 0.0166(6) 0.111(8) Uani 1 1 d . . .
H24 H 0.5804 0.1566 0.0138 0.133 Uiso 1 1 calc R . .
C25 C 0.6219(7) 0.0981(11) -0.0091(6) 0.107(7) Uani 1 1 d . . .
H25 H 0.5925 0.0833 -0.0308 0.129 Uiso 1 1 calc R . .
C26 C 0.6790(12) -0.0338(9) -0.1175(6) 0.148(11) Uani 1 1 d . . .
H26A H 0.7115 -0.0489 -0.1199 0.177 Uiso 1 1 calc R . .
H26B H 0.6506 -0.0489 -0.1420 0.177 Uiso 1 1 calc R . .
C27 C 0.2500(8) 0.0319(9) 0.3564(10) 0.151(12) Uani 1 1 d . . .
H27A H 0.2499 0.0470 0.3826 0.182 Uiso 1 1 calc R . .
H27B H 0.2171 0.0470 0.3359 0.182 Uiso 1 1 calc R . .
C28 C 0.4361(5) 0.4186(6) 0.2535(4) 0.052(3) Uani 1 1 d . . .
H28 H 0.4634 0.4382 0.2474 0.063 Uiso 1 1 calc R . .
C29 C 0.4480(5) 0.3801(7) 0.2876(4) 0.060(3) Uani 1 1 d . . .
H29 H 0.4828 0.3739 0.3049 0.071 Uiso 1 1 calc R . .
C30 C 0.4081(5) 0.3504(7) 0.2963(4) 0.058(3) Uani 1 1 d . . .
C31 C 0.3584(5) 0.3567(8) 0.2691(4) 0.067(4) Uani 1 1 d . . .
H31 H 0.3310 0.3328 0.2727 0.080 Uiso 1 1 calc R . .
C32 C 0.3491(5) 0.3988(8) 0.2363(4) 0.068(4) Uani 1 1 d . . .
H32 H 0.3146 0.4064 0.2188 0.081 Uiso 1 1 calc R . .
C33 C 0.4170(6) 0.3102(7) 0.3335(4) 0.059(4) Uani 1 1 d . . .
H33 H 0.3881 0.2888 0.3362 0.071 Uiso 1 1 calc R . .
C34 C 0.4614(5) 0.3024(7) 0.3626(4) 0.055(3) Uani 1 1 d . . .
H34 H 0.4901 0.3262 0.3610 0.066 Uiso 1 1 calc R . .
C35 C 0.5279(8) 0.2112(11) 0.4592(6) 0.096(6) Uani 1 1 d . . .
H35 H 0.5619 0.2076 0.4783 0.116 Uiso 1 1 calc R . .
C36 C 0.5177(7) 0.2484(8) 0.4241(5) 0.087(5) Uani 1 1 d . . .
H36 H 0.5459 0.2668 0.4189 0.105 Uiso 1 1 calc R . .
C37 C 0.4702(7) 0.2594(7) 0.3976(4) 0.070(4) Uani 1 1 d . . .
C38 C 0.4316(7) 0.2280(9) 0.4066(5) 0.077(4) Uani 1 1 d . . .
H38 H 0.3968 0.2326 0.3889 0.093 Uiso 1 1 calc R . .
C39 C 0.4427(9) 0.1904(9) 0.4409(6) 0.090(6) Uani 1 1 d . . .
H39 H 0.4153 0.1706 0.4468 0.107 Uiso 1 1 calc R . .
C40 C 0.5000 0.1389(12) 0.5000 0.106(10) Uani 1 2 d S . .
H40A H 0.4700 0.1096 0.4966 0.127 Uiso 0.50 1 calc PR . .
H40B H 0.5300 0.1096 0.5034 0.127 Uiso 0.50 1 calc PR . .
C41 C 0.3309(9) 0.4668(10) 0.1042(6) 0.126(9) Uani 1 1 d . . .
H41A H 0.3492 0.4517 0.0868 0.152 Uiso 1 1 calc R . .
H41B H 0.2947 0.4517 0.0915 0.152 Uiso 1 1 calc R . .
N1 N 0.3809(4) 0.0726(5) 0.3240(3) 0.050(3) Uani 1 1 d . . .
N2 N 0.5900(4) 0.3393(6) 0.2346(3) 0.057(3) Uani 1 1 d . . .
N3 N 0.6384(5) 0.3486(6) 0.1930(4) 0.059(3) Uani 1 1 d . . .
N4 N 0.6666(4) 0.0732(6) -0.0063(3) 0.057(3) Uani 1 1 d . . .
N5 N 0.2912(4) 0.0677(5) 0.3493(4) 0.062(3) Uani 1 1 d . . .
H5A H 0.3099 0.0925 0.3715 0.075 Uiso 1 1 calc R . .
H5B H 0.2776 0.0968 0.3281 0.075 Uiso 1 1 calc R . .
N6 N 0.6738(6) -0.0694(6) -0.0841(4) 0.077(4) Uani 1 1 d . . .
H6A H 0.7016 -0.0974 -0.0725 0.092 Uiso 1 1 calc R . .
H6B H 0.6444 -0.0952 -0.0926 0.092 Uiso 1 1 calc R . .
N7 N 0.3878(4) 0.4293(5) 0.2288(3) 0.049(2) Uani 1 1 d . . .
N8 N 0.4895(7) 0.1815(7) 0.4650(4) 0.083(4) Uani 1 1 d . . .
N9 N 0.3520(5) 0.4337(7) 0.1398(4) 0.079(4) Uani 1 1 d . . .
H9A H 0.3809 0.4107 0.1404 0.095 Uiso 1 1 calc R . .
H9B H 0.3288 0.4028 0.1423 0.095 Uiso 1 1 calc R . .
Pd1 Pd 0.33717(5) 0.0000 0.33731(4) 0.0446(4) Uani 1 2 d S . .
Pd2 Pd 0.67028(6) 0.0000 -0.04408(4) 0.0518(4) Uani 1 2 d S . .
Pd3 Pd 0.37116(5) 0.5000 0.18560(4) 0.0511(4) Uani 1 2 d S . .
P1 P 0.08989(18) 0.0000 0.30033(15) 0.0527(12) Uani 1 2 d S . .
F19 F 0.1229(5) 0.0000 0.3464(4) 0.104(5) Uani 1 2 d S . .
F20 F 0.0548(5) 0.0510(13) 0.3035(5) 0.309(17) Uani 1 1 d . . .
F21 F 0.1261(7) 0.0521(9) 0.2973(5) 0.217(10) Uani 1 1 d . . .
F22 F 0.0574(6) 0.0000 0.2563(4) 0.122(6) Uani 1 2 d S . .
P2 P 0.3395(2) 0.2405(3) 0.15311(15) 0.0911(15) Uani 1 1 d . . .
F13 F 0.3204(17) 0.2665(14) 0.1864(10) 0.38(2) Uani 1 1 d . . .
F14 F 0.3729(7) 0.1779(8) 0.1695(7) 0.221(10) Uani 1 1 d . . .
F15 F 0.2835(6) 0.1879(6) 0.1390(5) 0.144(5) Uani 1 1 d . . .
F16 F 0.3493(8) 0.2146(11) 0.1173(6) 0.204(9) Uani 1 1 d . . .
F17 F 0.3071(7) 0.2954(10) 0.1273(10) 0.34(2) Uani 1 1 d . . .
F18 F 0.3848(4) 0.2854(6) 0.1717(4) 0.121(4) Uani 1 1 d . . .
P3 P 0.5000 0.0000 0.0000 0.109(4) Uani 1 4 d S . .
F7 F 0.5000 0.0772(14) 0.0000 0.147(7) Uani 1 2 d S . .
F8 F 0.5577(6) 0.0000 0.0307(4) 0.126(6) Uani 1 2 d S . .
F9 F 0.4804(6) 0.0000 0.0354(4) 0.119(6) Uani 1 2 d S . .
P4 P 0.5000 0.6874(6) 0.0000 0.109(3) Uani 1 2 d S . .
F28 F 0.5218(7) 0.6809(12) 0.0427(5) 0.214(9) Uani 1 1 d . . .
F29 F 0.5000 0.7572(14) 0.0000 0.39(4) Uani 1 2 d S . .
F30 F 0.5527(7) 0.699(2) -0.0004(6) 0.295(17) Uani 1 1 d . . .
F31 F 0.5000 0.601(2) 0.0000 0.44(5) Uani 1 2 d S . .
S1 S 0.26491(15) 0.2424(2) 0.31397(14) 0.0751(11) Uani 1 1 d DU . .
O1 O 0.2573(5) 0.2799(9) 0.2800(5) 0.129(5) Uani 1 1 d U . .
O2 O 0.3149(4) 0.2196(6) 0.3337(4) 0.096(4) Uani 1 1 d U . .
O3 O 0.2275(4) 0.1895(5) 0.3064(4) 0.086(3) Uani 1 1 d U . .
C42 C 0.2492(19) 0.2963(18) 0.3479(13) 0.204(8) Uani 1 1 d DU . .
F1 F 0.2622(13) 0.2541(16) 0.3823(8) 0.289(11) Uani 1 1 d U . .
F2 F 0.1995(10) 0.3187(9) 0.3252(9) 0.261(10) Uani 1 1 d U . .
F3 F 0.2854(11) 0.3485(10) 0.3508(9) 0.291(12) Uani 1 1 d U . .
S2 S 0.4917(2) 0.5000 0.14368(17) 0.0763(17) Uani 1 2 d S . .
O4 O 0.4662(4) 0.4373(6) 0.1480(4) 0.094(4) Uani 1 1 d . . .
O5 O 0.5460(5) 0.5000 0.1651(5) 0.092(5) Uani 1 2 d S . .
C43 C 0.4847(14) 0.5000 0.0969(14) 0.156(16) Uani 1 2 d S . .
F4 F 0.4371(8) 0.5000 0.0674(6) 0.187(11) Uani 1 2 d S . .
F5 F 0.5079(6) 0.5557(11) 0.0849(4) 0.185(7) Uani 1 1 d . . .
S3 S 0.2252(4) 0.5000 0.1603(3) 0.173(6) Uani 1 2 d SD . .
O10 O 0.2460(6) 0.4340(8) 0.1481(5) 0.127(5) Uani 1 1 d . . .
O11 O 0.2233(14) 0.5000 0.1985(6) 0.191(13) Uani 1 2 d S . .
C45D C 0.1626(9) 0.5000 0.1218(6) 0.27(4) Uani 1 2 d SD . .
F25 F 0.1428(8) 0.4451(11) 0.1324(9) 0.247(12) Uani 1 1 d . . .
F26 F 0.1720(8) 0.5000 0.0862(5) 0.142(7) Uani 1 2 d SD . .
S4 S 0.22310(17) 0.0000 0.22671(14) 0.0500(11) Uani 1 2 d S . .
O7 O 0.1694(4) 0.0000 0.2007(4) 0.046(3) Uani 1 2 d S . .
O8 O 0.2397(3) 0.0607(5) 0.2486(3) 0.061(2) Uani 1 1 d . . .
F10 F 0.2422(4) 0.0556(5) 0.1675(3) 0.102(3) Uani 1 1 d . . .
F11 F 0.3067(5) 0.0000 0.2122(4) 0.084(4) Uani 1 2 d S . .
C44 C 0.2580(9) 0.0000 0.1941(8) 0.074(6) Uani 1 2 d S . .
S8 S 0.5455(5) 0.0000 0.4480(3) 0.145(4) Uani 1 2 d S . .
O13 O 0.5137(19) 0.0542(13) 0.4366(6) 0.41(3) Uani 1 1 d . . .
O14 O 0.5667(11) 0.0000 0.4892(8) 0.41(5) Uani 1 2 d S . .
C55A C 0.5447(12) 0.0000 0.3889(15) 0.158(17) Uani 1 2 d S . .
C47 C 0.6173(11) 0.327(2) 0.3773(10) 0.194(14) Uani 1 1 d U . .
C46 C 0.6678(10) 0.342(2) 0.3911(10) 0.225(18) Uani 1 1 d U . .
H46A H 0.6726 0.3899 0.3874 0.337 Uiso 1 1 calc R . .
H46B H 0.6845 0.3152 0.3763 0.337 Uiso 1 1 calc R . .
H46C H 0.6832 0.3305 0.4195 0.337 Uiso 1 1 calc R . .
N12 N 0.5780(10) 0.317(2) 0.3632(9) 0.252(17) Uani 1 1 d U . .
N15 N 0.7996(13) 0.0000 0.0031(8) 0.146(11) Uani 1 2 d SDU . .
C53 C 0.880(2) 0.0000 -0.0242(16) 0.24(2) Uani 1 2 d SU . .
C52 C 0.830(2) 0.0000 -0.0128(17) 0.24(2) Uani 1 2 d SDU . .
O27 O 0.823(5) 0.0000 0.323(2) 0.71(10) Uani 1 2 d S . .
O31 O 0.5838(14) 0.1997(18) 0.1850(12) 0.41(3) Uani 1 1 d . . .
O28 O 0.548(3) 0.0000 0.301(2) 0.54(7) Uani 1 2 d S . .
O29 O 0.139(2) 0.3942(14) 0.250(2) 0.62(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.5(16) . . ?
C1 C2 C3 118.7(16) . . ?
C4 C3 C2 118.2(15) . . ?
C4 C3 C6 119.8(16) . . ?
C2 C3 C6 121.9(18) . . ?
C3 C4 C5 119.1(18) . . ?
C4 C5 N1 124.6(17) . . ?
C7 C6 C3 123(2) . . ?
C6 C7 C10 121(2) . . ?
C9 C8 N2 120.7(14) . . ?
C8 C9 C10 118.9(14) . . ?
C11 C10 C9 118.5(12) . . ?
C11 C10 C7 117.0(15) . . ?
C9 C10 C7 124.4(15) . . ?
C10 C11 C12 122.5(15) . . ?
N2 C12 C11 119.4(14) . . ?
N3 C13 N2 111.2(10) . . ?
C15 C14 N3 122.1(17) . . ?
C16 C15 C14 120.0(18) . . ?
C15 C16 C17 117.8(15) . . ?
C15 C16 C19 120.6(18) . . ?
C17 C16 C19 121.5(17) . . ?
C18 C17 C16 117.8(16) . . ?
N3 C18 C17 122.6(17) . . ?
C20 C19 C16 125(2) . . ?
C19 C20 C23 122.7(19) . . ?
N4 C21 C22 119.8(16) . . ?
C21 C22 C23 121.7(16) . . ?
C24 C23 C22 116.5(14) . . ?
C24 C23 C20 115.9(17) . . ?
C22 C23 C20 127.7(17) . . ?
C25 C24 C23 118.3(16) . . ?
N4 C25 C24 125.6(16) . . ?
C26 C26 N6 119.1(9) 6 . ?
C27 C27 N5 119.2(8) 6 . ?
N7 C28 C29 122.3(12) . . ?
C28 C29 C30 118.9(13) . . ?
C31 C30 C29 118.8(13) . . ?
C31 C30 C33 118.5(12) . . ?
C29 C30 C33 122.7(13) . . ?
C30 C31 C32 118.8(13) . . ?
N7 C32 C31 121.7(13) . . ?
C34 C33 C30 125.3(12) . . ?
C33 C34 C37 124.6(13) . . ?
N8 C35 C36 118.5(17) . . ?
C37 C36 C35 123.4(18) . . ?
C36 C37 C38 114.4(15) . . ?
C36 C37 C34 121.1(15) . . ?
C38 C37 C34 124.5(15) . . ?
C39 C38 C37 121.2(17) . . ?
N8 C39 C38 121.1(17) . . ?
N8 C40 N8 108.9(18) 2_656 . ?
C41 C41 N9 118.7(10) 6_565 . ?
C1 N1 C5 120.6(12) . . ?
C1 N1 Pd1 120.4(9) . . ?
C5 N1 Pd1 118.5(10) . . ?
C12 N2 C8 119.9(12) . . ?
C12 N2 C13 118.1(13) . . ?
C8 N2 C13 121.9(12) . . ?
C18 N3 C14 119.3(13) . . ?
C18 N3 C13 120.0(14) . . ?
C14 N3 C13 120.7(13) . . ?
C25 N4 C21 117.7(14) . . ?
C25 N4 Pd2 120.2(10) . . ?
C21 N4 Pd2 122.1(10) . . ?
C27 N5 Pd1 108.9(9) . . ?
C26 N6 Pd2 107.9(10) . . ?
C28 N7 C32 119.1(11) . . ?
C28 N7 Pd3 120.9(8) . . ?
C32 N7 Pd3 119.4(9) . . ?
C39 N8 C35 121.2(16) . . ?
C39 N8 C40 119.7(16) . . ?
C35 N8 C40 119.0(16) . . ?
C41 N9 Pd3 110.3(12) . . ?
N5 Pd1 N5 83.6(6) . 6 ?
N5 Pd1 N1 177.0(5) . 6 ?
N5 Pd1 N1 93.8(4) 6 6 ?
N5 Pd1 N1 93.8(4) . . ?
N5 Pd1 N1 177.0(5) 6 . ?
N1 Pd1 N1 88.8(5) 6 . ?
N6 Pd2 N6 85.8(7) 6 . ?
N6 Pd2 N4 176.9(5) 6 6 ?
N6 Pd2 N4 91.1(5) . 6 ?
N6 Pd2 N4 91.1(5) 6 . ?
N6 Pd2 N4 176.9(5) . . ?
N4 Pd2 N4 92.0(6) 6 . ?
N9 Pd3 N9 81.0(8) . 6_565 ?
N9 Pd3 N7 176.4(5) . 6_565 ?
N9 Pd3 N7 95.5(5) 6_565 6_565 ?
N9 Pd3 N7 95.5(5) . . ?
N9 Pd3 N7 176.4(5) 6_565 . ?
N7 Pd3 N7 88.0(6) 6_565 . ?
F20 P1 F20 89(2) 6 . ?
F20 P1 F21 179.6(11) 6 . ?
F20 P1 F21 91.2(14) . . ?
F20 P1 F21 91.2(14) 6 6 ?
F20 P1 F21 179.6(11) . 6 ?
F21 P1 F21 88.7(19) . 6 ?
F20 P1 F22 85.5(7) 6 . ?
F20 P1 F22 85.5(7) . . ?
F21 P1 F22 94.9(8) . . ?
F21 P1 F22 94.9(8) 6 . ?
F20 P1 F19 93.8(7) 6 . ?
F20 P1 F19 93.8(7) . . ?
F21 P1 F19 85.8(7) . . ?
F21 P1 F19 85.8(7) 6 . ?
F22 P1 F19 179.0(9) . . ?
F18 P2 F16 101.2(9) . . ?
F18 P2 F17 93.7(8) . . ?
F16 P2 F17 88.5(18) . . ?
F18 P2 F14 90.8(8) . . ?
F16 P2 F14 77.0(13) . . ?
F17 P2 F14 165.4(19) . . ?
F18 P2 F13 86.1(14) . . ?
F16 P2 F13 171.4(18) . . ?
F17 P2 F13 87(2) . . ?
F14 P2 F13 107.6(19) . . ?
F18 P2 F15 169.8(8) . . ?
F16 P2 F15 88.6(8) . . ?
F17 P2 F15 89.0(8) . . ?
F14 P2 F15 88.9(8) . . ?
F13 P2 F15 84.3(13) . . ?
F7 P3 F7 180.0 . 5_655 ?
F7 P3 F9 90.0 . . ?
F7 P3 F9 90.0 5_655 . ?
F7 P3 F9 90.0 . 5_655 ?
F7 P3 F9 90.0 5_655 5_655 ?
F9 P3 F9 180.0(9) . 5_655 ?
F7 P3 F8 90.0 . 5_655 ?
F7 P3 F8 90.0 5_655 5_655 ?
F9 P3 F8 89.9(8) . 5_655 ?
F9 P3 F8 90.1(8) 5_655 5_655 ?
F7 P3 F8 90.0 . . ?
F7 P3 F8 90.0 5_655 . ?
F9 P3 F8 90.1(8) . . ?
F9 P3 F8 89.9(8) 5_655 . ?
F8 P3 F8 180.0(15) 5_655 . ?
F29 P4 F28 95.1(10) . 2_655 ?
F29 P4 F28 95.1(10) . . ?
F28 P4 F28 170(2) 2_655 . ?
F29 P4 F30 81.5(16) . 2_655 ?
F28 P4 F30 89.6(11) 2_655 2_655 ?
F28 P4 F30 91.9(11) . 2_655 ?
F29 P4 F30 81.5(16) . . ?
F28 P4 F30 91.9(11) 2_655 . ?
F28 P4 F30 89.6(11) . . ?
F30 P4 F30 163(3) 2_655 . ?
F29 P4 F31 180.000(8) . . ?
F28 P4 F31 84.9(10) 2_655 . ?
F28 P4 F31 84.9(10) . . ?
F30 P4 F31 98.5(16) 2_655 . ?
F30 P4 F31 98.5(16) . . ?
O1 S1 O2 115.2(8) . . ?
O1 S1 O3 111.3(8) . . ?
O2 S1 O3 112.6(7) . . ?
O1 S1 C42 106.7(18) . . ?
O2 S1 C42 107.4(19) . . ?
O3 S1 C42 102.7(15) . . ?
F1 C42 F2 125(4) . . ?
F1 C42 F3 115(4) . . ?
F2 C42 F3 110(4) . . ?
F1 C42 S1 101(2) . . ?
F2 C42 S1 103(3) . . ?
F3 C42 S1 97.9(19) . . ?
O5 S2 O4 113.9(6) . 6_565 ?
O5 S2 O4 113.9(5) . . ?
O4 S2 O4 115.5(10) 6_565 . ?
O5 S2 C43 105.0(15) . . ?
O4 S2 C43 103.4(9) 6_565 . ?
O4 S2 C43 103.4(9) . . ?
F4 C43 F5 101(3) . . ?
F4 C43 F5 101(3) . 6_565 ?
F5 C43 F5 101(3) . 6_565 ?
F4 C43 S2 121(3) . . ?
F5 C43 S2 115(2) . . ?
F5 C43 S2 115(2) 6_565 . ?
O11 S3 O10 115.7(9) . 6_565 ?
O11 S3 O10 115.7(9) . . ?
O10 S3 O10 113.8(13) 6_565 . ?
O11 S3 C45D 112.5(18) . . ?
O10 S3 C45D 98.1(9) 6_565 . ?
O10 S3 C45D 98.1(9) . . ?
F25 C45D F25 109(3) . 6_565 ?
F25 C45D F26 119.8(16) . . ?
F25 C45D F26 119.8(16) 6_565 . ?
F25 C45D S3 99.7(15) . . ?
F25 C45D S3 99.7(15) 6_565 . ?
F26 C45D S3 104.5(18) . . ?
O8 S4 O8 115.9(9) . 6 ?
O8 S4 O7 114.1(4) . . ?
O8 S4 O7 114.1(4) 6 . ?
O8 S4 C44 102.7(6) . . ?
O8 S4 C44 102.7(6) 6 . ?
O7 S4 C44 105.2(10) . . ?
F11 C44 F10 110.7(11) . 6 ?
F11 C44 F10 110.7(11) . . ?
F10 C44 F10 101.8(19) 6 . ?
F11 C44 S4 113.9(18) . . ?
F10 C44 S4 109.5(10) 6 . ?
F10 C44 S4 109.5(10) . . ?
O13 S8 O13 105(4) . 6 ?
O13 S8 O14 107.3(13) . . ?
O13 S8 O14 107.3(13) 6 . ?
O13 S8 C55A 86.2(13) . . ?
O13 S8 C55A 86.2(13) 6 . ?
O14 S8 C55A 157.0(19) . . ?
N12 C47 C46 173(4) . . ?
N15 C52 C53 167(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.293(18) . ?
C1 C2 1.42(2) . ?
C2 C3 1.44(3) . ?
C3 C4 1.32(2) . ?
C3 C6 1.52(3) . ?
C4 C5 1.34(2) . ?
C5 N1 1.337(17) . ?
C6 C7 1.22(2) . ?
C7 C10 1.59(2) . ?
C8 C9 1.352(19) . ?
C8 N2 1.354(18) . ?
C9 C10 1.41(2) . ?
C10 C11 1.32(2) . ?
C11 C12 1.353(19) . ?
C12 N2 1.353(17) . ?
C13 N3 1.424(16) . ?
C13 N2 1.448(15) . ?
C14 C15 1.36(2) . ?
C14 N3 1.38(2) . ?
C15 C16 1.34(2) . ?
C16 C17 1.49(3) . ?
C16 C19 1.51(2) . ?
C17 C18 1.34(2) . ?
C18 N3 1.322(19) . ?
C19 C20 1.25(2) . ?
C20 C23 1.51(2) . ?
C21 N4 1.336(19) . ?
C21 C22 1.38(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.36(2) . ?
C25 N4 1.31(2) . ?
C26 C26 1.34(4) 6 ?
C26 N6 1.449(19) . ?
C27 C27 1.27(4) 6 ?
C27 N5 1.452(18) . ?
C28 N7 1.332(15) . ?
C28 C29 1.380(18) . ?
C29 C30 1.395(18) . ?
C30 C31 1.378(18) . ?
C30 C33 1.501(19) . ?
C31 C32 1.39(2) . ?
C32 N7 1.350(16) . ?
C33 C34 1.305(18) . ?
C34 C37 1.466(19) . ?
C35 N8 1.31(2) . ?
C35 C36 1.40(2) . ?
C36 C37 1.34(2) . ?
C37 C38 1.38(2) . ?
C38 C39 1.38(2) . ?
C39 N8 1.29(2) . ?
C40 N8 1.455(19) 2_656 ?
C40 N8 1.455(19) . ?
C41 C41 1.32(4) 6_565 ?
C41 N9 1.37(2) . ?
N1 Pd1 2.056(10) . ?
N4 Pd2 2.018(11) . ?
N5 Pd1 2.012(10) . ?
N6 Pd2 2.020(12) . ?
N7 Pd3 2.019(10) . ?
N9 Pd3 2.023(12) . ?
Pd1 N5 2.012(10) 6 ?
Pd1 N1 2.056(10) 6 ?
Pd2 N6 2.020(12) 6 ?
Pd2 N4 2.018(11) 6 ?
Pd3 N9 2.023(12) 6_565 ?
Pd3 N7 2.019(10) 6_565 ?
P1 F20 1.443(13) 6 ?
P1 F20 1.443(13) . ?
P1 F21 1.477(14) . ?
P1 F21 1.477(14) 6 ?
P1 F22 1.512(15) . ?
P1 F19 1.576(14) . ?
P2 F18 1.489(11) . ?
P2 F16 1.508(18) . ?
P2 F17 1.500(14) . ?
P2 F14 1.535(16) . ?
P2 F13 1.57(2) . ?
P2 F15 1.791(16) . ?
P3 F7 1.53(3) . ?
P3 F7 1.53(3) 5_655 ?
P3 F9 1.564(15) . ?
P3 F9 1.564(15) 5_655 ?
P3 F8 1.584(14) 5_655 ?
P3 F8 1.584(14) . ?
P4 F29 1.39(3) . ?
P4 F28 1.437(15) 2_655 ?
P4 F28 1.437(15) . ?
P4 F30 1.50(2) 2_655 ?
P4 F30 1.50(2) . ?
P4 F31 1.70(4) . ?
S1 O1 1.379(14) . ?
S1 O2 1.390(12) . ?
S1 O3 1.435(10) . ?
S1 C42 1.796(17) . ?
C42 F1 1.43(5) . ?
C42 F2 1.40(5) . ?
C42 F3 1.42(4) . ?
S2 O5 1.428(15) . ?
S2 O4 1.469(12) 6_565 ?
S2 O4 1.469(12) . ?
S2 C43 1.62(5) . ?
C43 F4 1.36(4) . ?
C43 F5 1.43(3) . ?
C43 F5 1.43(3) 6_565 ?
S3 O11 1.39(2) . ?
S3 O10 1.560(15) 6_565 ?
S3 O10 1.560(15) . ?
S3 C45D 1.79(2) . ?
C45D F25 1.34(2) . ?
C45D F25 1.34(2) 6_565 ?
C45D F26 1.404(19) . ?
S4 O8 1.420(9) . ?
S4 O8 1.420(9) 6 ?
S4 O7 1.448(11) . ?
S4 C44 1.783(19) . ?
F10 C44 1.419(18) . ?
F11 C44 1.27(3) . ?
C44 F10 1.419(18) 6 ?
S8 O13 1.36(2) . ?
S8 O13 1.36(2) 6 ?
S8 O14 1.38(3) . ?
S8 C55A 2.12(5) . ?
C47 N12 1.05(3) . ?
C47 C46 1.34(3) . ?
N15 C52 1.194(19) . ?
C53 C52 1.60(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 4(2) . . . . ?
C1 C2 C3 C4 -6(2) . . . . ?
C1 C2 C3 C6 175.4(15) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C6 C3 C4 C5 -176.5(14) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C4 C3 C6 C7 176.5(19) . . . . ?
C2 C3 C6 C7 -5(3) . . . . ?
C3 C6 C7 C10 -179.2(14) . . . . ?
N2 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C7 -178.5(14) . . . . ?
C6 C7 C10 C11 -165.7(19) . . . . ?
C6 C7 C10 C9 13(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C7 C10 C11 C12 178.1(15) . . . . ?
C10 C11 C12 N2 1(3) . . . . ?
N3 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C14 C15 C16 C19 -176.3(17) . . . . ?
C15 C16 C17 C18 -5(2) . . . . ?
C19 C16 C17 C18 177.7(15) . . . . ?
C16 C17 C18 N3 -1(2) . . . . ?
C15 C16 C19 C20 160(2) . . . . ?
C17 C16 C19 C20 -22(3) . . . . ?
C16 C19 C20 C23 -169.5(17) . . . . ?
N4 C21 C22 C23 -8(3) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C21 C22 C23 C20 -176.3(18) . . . . ?
C19 C20 C23 C24 158(2) . . . . ?
C19 C20 C23 C22 -21(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C20 C23 C24 C25 178(2) . . . . ?
C23 C24 C25 N4 4(4) . . . . ?
N7 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 4(2) . . . . ?
C28 C29 C30 C33 -177.2(13) . . . . ?
C29 C30 C31 C32 -7(2) . . . . ?
C33 C30 C31 C32 174.2(13) . . . . ?
C30 C31 C32 N7 5(2) . . . . ?
C31 C30 C33 C34 -176.8(15) . . . . ?
C29 C30 C33 C34 5(2) . . . . ?
C30 C33 C34 C37 -175.8(13) . . . . ?
N8 C35 C36 C37 5(3) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C35 C36 C37 C34 176.0(16) . . . . ?
C33 C34 C37 C36 173.1(16) . . . . ?
C33 C34 C37 C38 -8(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C34 C37 C38 C39 -177.5(14) . . . . ?
C37 C38 C39 N8 -2(3) . . . . ?
C2 C1 N1 C5 -0.3(19) . . . . ?
C2 C1 N1 Pd1 -171.9(10) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C4 C5 N1 Pd1 170.8(11) . . . . ?
C11 C12 N2 C8 0(2) . . . . ?
C11 C12 N2 C13 179.4(13) . . . . ?
C9 C8 N2 C12 -1(2) . . . . ?
C9 C8 N2 C13 -179.9(12) . . . . ?
N3 C13 N2 C12 -85.6(16) . . . . ?
N3 C13 N2 C8 93.7(16) . . . . ?
C17 C18 N3 C14 5(2) . . . . ?
C17 C18 N3 C13 -174.4(13) . . . . ?
C15 C14 N3 C18 -3(2) . . . . ?
C15 C14 N3 C13 175.8(15) . . . . ?
N2 C13 N3 C18 93.8(16) . . . . ?
N2 C13 N3 C14 -85.2(16) . . . . ?
C24 C25 N4 C21 -7(3) . . . . ?
C24 C25 N4 Pd2 174.1(19) . . . . ?
C22 C21 N4 C25 8(3) . . . . ?
C22 C21 N4 Pd2 -172.8(13) . . . . ?
C27 C27 N5 Pd1 3.8(14) 6 . . . ?
C26 C26 N6 Pd2 -2.0(15) 6 . . . ?
C29 C28 N7 C32 -3.2(19) . . . . ?
C29 C28 N7 Pd3 167.8(10) . . . . ?
C31 C32 N7 C28 0(2) . . . . ?
C31 C32 N7 Pd3 -171.2(12) . . . . ?
C38 C39 N8 C35 4(3) . . . . ?
C38 C39 N8 C40 -177.2(15) . . . . ?
C36 C35 N8 C39 -5(3) . . . . ?
C36 C35 N8 C40 175.8(16) . . . . ?
N8 C40 N8 C39 -102.4(16) 2_656 . . . ?
N8 C40 N8 C35 76.4(15) 2_656 . . . ?
C41 C41 N9 Pd3 6.8(14) 6_565 . . . ?
C27 N5 Pd1 N5 -4.4(17) . . . 6 ?
C27 N5 Pd1 N1 25(9) . . . 6 ?
C27 N5 Pd1 N1 174.1(15) . . . . ?
C1 N1 Pd1 N5 -77.0(10) . . . . ?
C5 N1 Pd1 N5 111.3(10) . . . . ?
C1 N1 Pd1 N5 -48(9) . . . 6 ?
C5 N1 Pd1 N5 140(8) . . . 6 ?
C1 N1 Pd1 N1 101.5(10) . . . 6 ?
C5 N1 Pd1 N1 -70.3(10) . . . 6 ?
C26 N6 Pd2 N6 2.3(18) . . . 6 ?
C26 N6 Pd2 N4 -177.9(16) . . . 6 ?
C26 N6 Pd2 N4 7(11) . . . . ?
C25 N4 Pd2 N6 88.5(15) . . . 6 ?
C21 N4 Pd2 N6 -90.6(13) . . . 6 ?
C25 N4 Pd2 N6 84(10) . . . . ?
C21 N4 Pd2 N6 -95(10) . . . . ?
C25 N4 Pd2 N4 -91.2(15) . . . 6 ?
C21 N4 Pd2 N4 89.7(13) . . . 6 ?
C41 N9 Pd3 N9 -7.9(16) . . . 6_565 ?
C41 N9 Pd3 N7 10(9) . . . 6_565 ?
C41 N9 Pd3 N7 171.0(13) . . . . ?
C28 N7 Pd3 N9 109.9(10) . . . . ?
C32 N7 Pd3 N9 -79.1(11) . . . . ?
C28 N7 Pd3 N9 128(8) . . . 6_565 ?
C32 N7 Pd3 N9 -61(8) . . . 6_565 ?
C28 N7 Pd3 N7 -71.3(11) . . . 6_565 ?
C32 N7 Pd3 N7 99.7(10) . . . 6_565 ?
O1 S1 C42 F1 -176(3) . . . . ?
O2 S1 C42 F1 -52(3) . . . . ?
O3 S1 C42 F1 67(3) . . . . ?
O1 S1 C42 F2 54(3) . . . . ?
O2 S1 C42 F2 178(2) . . . . ?
O3 S1 C42 F2 -63(3) . . . . ?
O1 S1 C42 F3 -59(3) . . . . ?
O2 S1 C42 F3 65(3) . . . . ?
O3 S1 C42 F3 -176(3) . . . . ?
O5 S2 C43 F4 180.000(1) . . . . ?
O4 S2 C43 F4 -60.4(6) 6_565 . . . ?
O4 S2 C43 F4 60.4(6) . . . . ?
O5 S2 C43 F5 -59(2) . . . . ?
O4 S2 C43 F5 61(2) 6_565 . . . ?
O4 S2 C43 F5 -178.1(18) . . . . ?
O5 S2 C43 F5 59(2) . . . 6_565 ?
O4 S2 C43 F5 178.1(18) 6_565 . . 6_565 ?
O4 S2 C43 F5 -61(2) . . . 6_565 ?
O11 S3 C45D F25 -55.6(16) . . . . ?
O10 S3 C45D F25 -177.8(17) 6_565 . . . ?
O10 S3 C45D F25 66.6(18) . . . . ?
O11 S3 C45D F25 55.6(16) . . . 6_565 ?
O10 S3 C45D F25 -66.6(18) 6_565 . . 6_565 ?
O10 S3 C45D F25 177.8(17) . . . 6_565 ?
O11 S3 C45D F26 180.000(1) . . . . ?
O10 S3 C45D F26 57.8(7) 6_565 . . . ?
O10 S3 C45D F26 -57.8(7) . . . . ?
O8 S4 C44 F11 60.3(5) . . . . ?
O8 S4 C44 F11 -60.3(5) 6 . . . ?
O7 S4 C44 F11 180.000(1) . . . . ?
O8 S4 C44 F10 -175.1(12) . . . 6 ?
O8 S4 C44 F10 64.2(15) 6 . . 6 ?
O7 S4 C44 F10 -55.4(13) . . . 6 ?
O8 S4 C44 F10 -64.2(15) . . . . ?
O8 S4 C44 F10 175.1(12) 6 . . . ?
O7 S4 C44 F10 55.4(13) . . . . ?
