#------------------------------------------------------------------------------
#$Date: 2015-06-07 01:20:17 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138556 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220277.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_7220277
loop_
_publ_author_name
'Helttunen, Kaisa'
'Tero, Tiia-Riikka'
'Nissinen, Maija'
_publ_section_title
;
 Influence of lower rim C-methyl group on crystal forms and metal
 complexation of resorcinarene bis-crown-5
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3667
_journal_paper_doi               10.1039/C5CE00311C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C52 H70 Ag O15, 0.5(C2 H6 O), O, C F3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C54 H76 Ag F3 O20 S'
_chemical_formula_weight         1242.08
_chemical_name_common
'silver C-methyl tetramethoxy resorcinarene bis-crown-5 trifluoromethanesulfonate ethanol solvate hydrate'
_chemical_name_systematic
'silver C-methyl tetramethoxy resorcinarene bis-crown-5 trifluoromethanesulfonate ethanol solvate hydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0806(5)
_cell_length_b                   37.7868(8)
_cell_length_c                   14.1827(3)
_cell_measurement_reflns_used    10066
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.0860
_cell_measurement_theta_min      4.2000
_cell_volume                     11297.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
  1 omega  -66.00  -10.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7426  125.0000 -120.0000 112

  2 omega -112.00  -20.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7426  -37.0000 -180.0000 184

  3 omega   41.00  108.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 134

  4 omega   54.00   90.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 72

  5 omega   53.00   91.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 76

  6 omega   40.00   96.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 112

  7 omega  102.00  166.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 128
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0127136000
_diffrn_orient_matrix_UB_12      -0.0355718000
_diffrn_orient_matrix_UB_13      -0.0497086000
_diffrn_orient_matrix_UB_21      -0.0222105000
_diffrn_orient_matrix_UB_22      0.0160043000
_diffrn_orient_matrix_UB_23      -0.0942107000
_diffrn_orient_matrix_UB_31      0.0683965000
_diffrn_orient_matrix_UB_32      0.0119674000
_diffrn_orient_matrix_UB_33      -0.0212396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26573
_diffrn_reflns_theta_full        76.65
_diffrn_reflns_theta_max         76.65
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5200
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/ethanol/dichloromethane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.684
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1776P)²+28.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2731
_reflns_number_gt                9433
_reflns_number_total             11658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00311c2.cif
_cod_data_source_block           1-Ag1
_cod_depositor_comments
'Adding full bibliography for 7220270--7220279.cif.'
_cod_database_code               7220277
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups,
  All F(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O102-O101
 2.2 with sigma of 0.02
 O101-O103
 2.2 with sigma of 0.02
 C202-C201
 1.54 with sigma of 0.02
 F105-F103
 2.2 with sigma of 0.02
 F103-F104
 2.2 with sigma of 0.02
 F104-C100
 1.37 with sigma of 0.02
 F103-C100
 1.37 with sigma of 0.02
 F105-C100
 1.37 with sigma of 0.02
 O206-H20A = O206-H20B
 0.84 with sigma of 0.02
 O200-C201
 1.43 with sigma of 0.02
 O200-H200
 0.84 with sigma of 0.02
 S111-O109
 1.43 with sigma of 0.02
 O108-O109
 2.2 with sigma of 0.02
 O109-O107
 2.2 with sigma of 0.02
 F109-C106
 1.37 with sigma of 0.02
 F110-C106
 1.37 with sigma of 0.02
 F111-F109
 2.2 with sigma of 0.02
 F111-F110
 2.2 with sigma of 0.02
 F111-C106
 1.37 with sigma of 0.02
 O205-H20H = O205-H20I
 0.84 with sigma of 0.02
 O27-C36 \\sim O27-C36A
 with sigma of 0.02
 O56-C55 \\sim O56-C55A
 with sigma of 0.02
 O53-C52 \\sim O53-C52A
 with sigma of 0.02
 O50-C51 \\sim O50-C51A
 with sigma of 0.02
 C52A-C51A \\sim C52-C51
 with sigma of 0.02
3. Rigid bond restraints
 C52A, C52, C51A, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C52A \\sim C52 \\sim C51A \\sim C51: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O204) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F104) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F105) \\sim Ueq: with sigma
of 5 and sigma for terminal atoms of 10
Uanis(C36A) = Uanis(C36)
Uanis(O101) = Uanis(O102) = Uanis(O103)
Uanis(C52A) = Uanis(C52)
Uanis(C201) = Uanis(C202)
Uanis(F104) = Uanis(F103) = Uanis(F105)
Uanis(O109) = Uanis(O107) = Uanis(O108)
Uanis(F109) = Uanis(F110) = Uanis(F111)
5. Others
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Fixed Sof: C51(0.6) H51A(0.6) H51B(0.6) C51A(0.4) H51C(0.4) H51D(0.4)
 C52(0.6) H52A(0.6) H52B(0.6) C52A(0.4) H52C(0.4) H52D(0.4) H54A(0.6) H54B(0.6)
 H54C(0.4) H54D(0.4) C55(0.4) H55A(0.4) H55B(0.4) C55A(0.6) H55C(0.6) H55D(0.6)
 C201(0.5) H20C(0.5) H20D(0.5) C202(0.5) H20E(0.5) H20F(0.5) H20G(0.5)
 F103(0.5) O101(0.5) F110(0.5) F111(0.5) O108(0.5)
6.a Rotating group:
 O206(H20A,H20B)
6.b Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,
 H52D), C54(H54A,H54B), C54(H54C,H54D), C55(H55A,H55B), C55A(H55C,H55D),
 C57(H57A,H57B), C58(H58A,H58B), C201(H20C,H20D)
6.d Me refined with riding coordinates:
 C29(H29A,H29B,H29C)
6.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F), C202(H20E,H20F,H20G)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.53561(2) 0.635910(10) -0.30760(3) 0.03608(17) Uani 1 d . . 1 . . .
O4 O 0.55899(19) 0.63835(9) -0.0095(2) 0.0314(8) Uani 1 d . . 1 . . .
O6 O 0.4347(2) 0.62654(9) 0.2751(2) 0.0329(8) Uani 1 d . . 1 . . .
O11 O 0.47107(18) 0.56768(10) -0.3911(2) 0.0323(8) Uani 1 d . . 1 . . .
O13 O 0.65292(18) 0.57252(12) -0.1795(3) 0.0359(8) Uani 1 d . . 1 . . .
O18 O 0.26683(18) 0.62848(11) 0.0830(3) 0.0348(8) Uani 1 d B . 1 . . .
O20 O 0.38737(19) 0.64059(9) -0.2063(3) 0.0311(8) Uani 1 d . . 1 . . .
O25 O 0.3544(2) 0.54859(11) 0.4209(2) 0.0378(9) Uani 1 d A . 1 . . .
O27 O 0.1699(2) 0.55661(18) 0.2191(3) 0.0623(15) Uani 1 d . . 1 . . .
O39 O 0.5892(2) 0.67255(10) -0.1918(2) 0.0352(8) Uani 1 d . . 1 . . .
O42 O 0.62016(19) 0.66958(11) -0.3832(3) 0.0371(8) Uani 1 d . . 1 . . .
O45 O 0.58002(19) 0.60710(10) -0.4780(2) 0.0348(8) Uani 1 d . . 1 . . .
O50 O 0.2098(3) 0.67468(18) 0.2194(4) 0.0725(17) Uani 1 d . . 1 . . .
O53 O 0.2282(3) 0.6651(2) 0.4299(4) 0.0756(19) Uani 1 d . . 1 . . .
O56 O 0.3197(4) 0.62595(16) 0.5634(4) 0.080(2) Uani 1 d . . 1 . . .
O206 O 0.4531(2) 0.65092(13) -0.4072(4) 0.0506(11) Uani 1 d . . 1 D . .
H20A H 0.4407 0.6745 -0.4024 0.076 Uiso 1 d . . 1 DGR . .
H20B H 0.4163 0.6379 -0.3959 0.076 Uiso 1 d . . 1 DGR . .
C1 C 0.4705(2) 0.57580(13) 0.1953(3) 0.0253(10) Uani 1 d . . 1 . . .
C2 C 0.5049(2) 0.56113(11) 0.1223(3) 0.0251(9) Uani 1 d . . 1 . . .
H2 H 0.5075 0.5361 0.1187 0.030 Uiso 1 calc . . 1 R . .
C3 C 0.5363(2) 0.58108(13) 0.0528(3) 0.0243(9) Uani 1 d . . 1 . . .
C4 C 0.5288(2) 0.61763(13) 0.0579(3) 0.0249(9) Uani 1 d . . 1 . . .
C5 C 0.4956(3) 0.63386(12) 0.1305(3) 0.0300(10) Uani 1 d . . 1 . . .
H5 H 0.4924 0.6589 0.1329 0.036 Uiso 1 calc . . 1 R . .
C6 C 0.4670(2) 0.61311(13) 0.1997(3) 0.0252(10) Uani 1 d . . 1 . . .
C7 C 0.5781(2) 0.56503(13) -0.0226(3) 0.0276(9) Uani 1 d . . 1 . . .
H7 H 0.6187 0.5787 -0.0224 0.033 Uiso 1 calc . . 1 R . .
C8 C 0.5498(2) 0.56881(12) -0.1206(3) 0.0254(9) Uani 1 d . . 1 . . .
C9 C 0.4843(2) 0.56826(12) -0.1365(3) 0.0250(9) Uani 1 d . . 1 . . .
H9 H 0.4569 0.5670 -0.0835 0.030 Uiso 1 calc . . 1 R . .
C10 C 0.4574(2) 0.56951(12) -0.2261(3) 0.0236(9) Uani 1 d . . 1 . . .
C11 C 0.4990(3) 0.57004(13) -0.3041(3) 0.0264(10) Uani 1 d . . 1 . . .
C12 C 0.5652(3) 0.57226(14) -0.2903(3) 0.0306(10) Uani 1 d . . 1 . . .
H12 H 0.5929 0.5745 -0.3428 0.037 Uiso 1 calc . . 1 R . .
C13 C 0.5896(3) 0.57116(13) -0.1984(3) 0.0274(10) Uani 1 d . . 1 . . .
C14 C 0.3856(2) 0.56831(12) -0.2397(3) 0.0263(9) Uani 1 d . . 1 . . .
H14 H 0.3753 0.5832 -0.2961 0.032 Uiso 1 calc . . 1 R . .
C15 C 0.3513(2) 0.58430(13) -0.1561(3) 0.0262(9) Uani 1 d . . 1 . . .
C16 C 0.3161(2) 0.56451(13) -0.0929(3) 0.0281(9) Uani 1 d . . 1 . . .
H16 H 0.3120 0.5398 -0.1040 0.034 Uiso 1 calc . . 1 R . .
C17 C 0.2860(2) 0.57887(14) -0.0130(3) 0.0292(10) Uani 1 d . . 1 . . .
C18 C 0.2947(2) 0.61512(14) 0.0032(3) 0.0292(10) Uani 1 d . . 1 . . .
C19 C 0.3288(3) 0.63622(13) -0.0595(4) 0.0300(10) Uani 1 d . . 1 . . .
H19 H 0.3338 0.6608 -0.0474 0.036 Uiso 1 calc . . 1 R . .
C20 C 0.3556(2) 0.62128(12) -0.1396(3) 0.0262(9) Uani 1 d . . 1 . . .
C21 C 0.2443(3) 0.55795(16) 0.0539(3) 0.0349(11) Uani 1 d A . 1 . . .
H21 H 0.2038 0.5715 0.0609 0.042 Uiso 1 calc . . 1 R . .
C22 C 0.2737(3) 0.55502(14) 0.1522(3) 0.0330(11) Uani 1 d . . 1 . . .
C23 C 0.3391(2) 0.55416(13) 0.1661(3) 0.0274(9) Uani 1 d A . 1 . . .
H23 H 0.3661 0.5543 0.1125 0.033 Uiso 1 calc . . 1 R . .
C24 C 0.3664(2) 0.55307(12) 0.2553(3) 0.0269(9) Uani 1 d . . 1 . . .
C25 C 0.3259(3) 0.55141(15) 0.3331(3) 0.0347(11) Uani 1 d A . 1 . . .
C26 C 0.2603(3) 0.55171(19) 0.3220(4) 0.0430(14) Uani 1 d . . 1 . . .
H26 H 0.2331 0.5501 0.3752 0.052 Uiso 1 calc A . 1 R . .
C27 C 0.2353(3) 0.55440(18) 0.2311(4) 0.0404(13) Uani 1 d A . 1 . . .
C28 C 0.4377(2) 0.55416(12) 0.2708(3) 0.0261(9) Uani 1 d A . 1 . . .
H28 H 0.4449 0.5668 0.3319 0.031 Uiso 1 calc . . 1 R . .
C29 C 0.5953(3) 0.52611(16) -0.0051(4) 0.0432(14) Uani 1 d . . 1 . . .
H29A H 0.6181 0.5240 0.0548 0.065 Uiso 1 calc . . 1 R . .
H29B H 0.6222 0.5175 -0.0565 0.065 Uiso 1 calc . . 1 R . .
H29C H 0.5564 0.5119 -0.0024 0.065 Uiso 1 calc . . 1 R . .
C30 C 0.3651(3) 0.53029(13) -0.2623(3) 0.0325(10) Uani 1 d . . 1 . . .
H30A H 0.3848 0.5227 -0.3216 0.049 Uiso 1 calc . . 1 GR . .
H30B H 0.3188 0.5293 -0.2686 0.049 Uiso 1 calc . . 1 GR . .
H30C H 0.3786 0.5145 -0.2112 0.049 Uiso 1 calc . . 1 GR . .
C31 C 0.2266(3) 0.52091(18) 0.0184(4) 0.0446(14) Uani 1 d . . 1 . . .
H31A H 0.2085 0.5227 -0.0451 0.067 Uiso 1 calc A . 1 GR . .
H31B H 0.1954 0.5103 0.0611 0.067 Uiso 1 calc . . 1 GR . .
H31C H 0.2647 0.5061 0.0165 0.067 Uiso 1 calc . . 1 GR . .
C32 C 0.4649(3) 0.51694(15) 0.2826(4) 0.0382(13) Uani 1 d . . 1 . . .
H32A H 0.4530 0.5024 0.2281 0.057 Uiso 1 calc A . 1 GR . .
H32B H 0.4478 0.5062 0.3402 0.057 Uiso 1 calc . . 1 GR . .
H32C H 0.5112 0.5183 0.2870 0.057 Uiso 1 calc . . 1 GR . .
C33 C 0.4423(3) 0.66372(14) 0.2935(4) 0.0405(13) Uani 1 d . . 1 . . .
H33A H 0.4209 0.6698 0.3527 0.061 Uiso 1 calc . . 1 GR . .
H33B H 0.4236 0.6774 0.2418 0.061 Uiso 1 calc . . 1 GR . .
H33C H 0.4876 0.6693 0.2987 0.061 Uiso 1 calc . . 1 GR . .
C34 C 0.6960(3) 0.5743(3) -0.2565(5) 0.059(2) Uani 1 d . . 1 . . .
H34A H 0.7396 0.5729 -0.2327 0.089 Uiso 1 calc . . 1 GR . .
H34B H 0.6901 0.5967 -0.2901 0.089 Uiso 1 calc . . 1 GR . .
H34C H 0.6881 0.5545 -0.2996 0.089 Uiso 1 calc . . 1 GR . .
C35 C 0.3794(3) 0.67831(15) -0.2015(4) 0.0396(13) Uani 1 d . . 1 . . .
H35A H 0.3988 0.6872 -0.1433 0.059 Uiso 1 calc . . 1 GR . .
H35B H 0.3341 0.6841 -0.2017 0.059 Uiso 1 calc . . 1 GR . .
H35C H 0.4000 0.6894 -0.2560 0.059 Uiso 1 calc . . 1 GR . .
C36 C 0.1434(5) 0.5865(3) 0.2561(8) 0.054(3) Uani 0.658(16) d A 1 1 . . .
H36A H 0.1538 0.5881 0.3233 0.081 Uiso 0.658(16) calc A 1 1 GR . .
H36B H 0.0973 0.5856 0.2483 0.081 Uiso 0.658(16) calc A 1 1 GR . .
H36C H 0.1602 0.6073 0.2232 0.081 Uiso 0.658(16) calc A 1 1 GR . .
C36A C 0.1331(9) 0.5702(8) 0.2844(14) 0.054(3) Uani 0.342(16) d A 2 1 . . .
H36D H 0.1220 0.5518 0.3302 0.081 Uiso 0.342(16) calc A 2 1 GR . .
H36E H 0.0944 0.5794 0.2551 0.081 Uiso 0.342(16) calc A 2 1 GR . .
H36F H 0.1555 0.5894 0.3165 0.081 Uiso 0.342(16) calc A 2 1 GR . .
C37 C 0.5164(3) 0.65847(14) -0.0674(3) 0.0310(10) Uani 1 d . . 1 . . .
H37A H 0.4828 0.6691 -0.0276 0.037 Uiso 1 calc . . 1 R . .
H37B H 0.4958 0.6427 -0.1140 0.037 Uiso 1 calc . . 1 R . .
C38 C 0.5522(3) 0.68709(14) -0.1176(4) 0.0353(11) Uani 1 d . . 1 . . .
H38A H 0.5220 0.7046 -0.1437 0.042 Uiso 1 calc . . 1 R . .
H38B H 0.5803 0.6995 -0.0724 0.042 Uiso 1 calc . . 1 R . .
C40 C 0.6245(3) 0.69991(16) -0.2393(4) 0.0463(15) Uani 1 d . . 1 . . .
H40A H 0.6528 0.7120 -0.1939 0.056 Uiso 1 calc . . 1 R . .
H40B H 0.5950 0.7177 -0.2659 0.056 Uiso 1 calc . . 1 R . .
C41 C 0.6626(3) 0.6839(2) -0.3157(4) 0.0469(15) Uani 1 d . . 1 . . .
H41A H 0.6898 0.7021 -0.3454 0.056 Uiso 1 calc . . 1 R . .
H41B H 0.6902 0.6651 -0.2900 0.056 Uiso 1 calc . . 1 R . .
C43 C 0.6515(3) 0.65547(17) -0.4640(4) 0.0396(12) Uani 1 d . . 1 . . .
H43A H 0.6837 0.6379 -0.4443 0.048 Uiso 1 calc . . 1 R . .
H43B H 0.6734 0.6747 -0.4987 0.048 Uiso 1 calc . . 1 R . .
C44 C 0.6030(3) 0.63821(15) -0.5266(4) 0.0389(12) Uani 1 d . . 1 . . .
H44A H 0.5676 0.6547 -0.5391 0.047 Uiso 1 calc . . 1 R . .
H44B H 0.6224 0.6315 -0.5875 0.047 Uiso 1 calc . . 1 R . .
C46 C 0.5313(3) 0.58983(16) -0.5287(4) 0.0367(12) Uani 1 d . . 1 . . .
H46A H 0.5475 0.5819 -0.5908 0.044 Uiso 1 calc . . 1 R . .
H46B H 0.4956 0.6064 -0.5396 0.044 Uiso 1 calc . . 1 R . .
C47 C 0.5083(3) 0.55802(14) -0.4723(3) 0.0336(11) Uani 1 d . . 1 . . .
H47A H 0.4825 0.5427 -0.5138 0.040 Uiso 1 calc . . 1 R . .
H47B H 0.5455 0.5441 -0.4512 0.040 Uiso 1 calc . . 1 R . .
C48 C 0.2986(4) 0.6563(3) 0.1296(6) 0.077(3) Uani 1 d . . 1 . . .
H48A H 0.2936 0.6786 0.0938 0.093 Uiso 1 calc B . 1 R . .
H48B H 0.3444 0.6509 0.1346 0.093 Uiso 1 calc . . 1 R . .
C49 C 0.2699(3) 0.6601(3) 0.2268(5) 0.080(3) Uani 1 d B . 1 . . .
H49A H 0.2672 0.6366 0.2575 0.096 Uiso 1 calc . . 1 R . .
H49B H 0.2971 0.6755 0.2661 0.096 Uiso 1 calc . . 1 R . .
C51 C 0.1786(6) 0.6925(5) 0.2903(8) 0.060(3) Uani 0.60 d B 1 1 . U .
H51A H 0.1349 0.6972 0.2676 0.072 Uiso 0.60 calc B 1 1 R . .
H51B H 0.1995 0.7158 0.2973 0.072 Uiso 0.60 calc B 1 1 R . .
C51A C 0.1699(8) 0.6719(6) 0.2917(12) 0.052(4) Uani 0.40 d B 2 1 . U .
H51C H 0.1616 0.6464 0.3014 0.062 Uiso 0.40 calc B 2 1 R . .
H51D H 0.1292 0.6827 0.2717 0.062 Uiso 0.40 calc B 2 1 R . .
C52 C 0.1731(7) 0.6769(5) 0.3860(11) 0.065(5) Uani 0.60 d B 1 1 . U .
H52A H 0.1533 0.6949 0.4275 0.078 Uiso 0.60 calc B 1 1 R . .
H52B H 0.1433 0.6567 0.3822 0.078 Uiso 0.60 calc B 1 1 R . .
C52A C 0.1859(14) 0.6871(7) 0.3848(17) 0.065(5) Uani 0.40 d B 2 1 . U .
H52C H 0.2049 0.7109 0.3767 0.078 Uiso 0.40 calc B 2 1 R . .
H52D H 0.1469 0.6896 0.4233 0.078 Uiso 0.40 calc B 2 1 R . .
C54 C 0.2289(5) 0.6650(3) 0.5285(6) 0.072(2) Uani 1 d B . 1 . . .
H54A H 0.2140 0.6884 0.5511 0.086 Uiso 0.60 calc C 1 1 R . .
H54B H 0.1984 0.6470 0.5511 0.086 Uiso 0.60 calc C 1 1 R . .
H54C H 0.1845 0.6665 0.5507 0.086 Uiso 0.40 calc C 2 1 R . .
H54D H 0.2507 0.6868 0.5498 0.086 Uiso 0.40 calc C 2 1 R . .
C55 C 0.2613(7) 0.6326(4) 0.5791(10) 0.041(3) Uani 0.40 d B 2 1 . . .
H55A H 0.2563 0.6360 0.6479 0.049 Uiso 0.40 calc B 2 1 R . .
H55B H 0.2369 0.6111 0.5620 0.049 Uiso 0.40 calc B 2 1 R . .
C55A C 0.2878(7) 0.6582(4) 0.5684(9) 0.072(4) Uani 0.60 d B 1 1 . . .
H55C H 0.2835 0.6636 0.6364 0.086 Uiso 0.60 calc B 1 1 R . .
H55D H 0.3171 0.6761 0.5421 0.086 Uiso 0.60 calc B 1 1 R . .
C57 C 0.3303(4) 0.60783(18) 0.4770(4) 0.0531(17) Uani 1 d B . 1 . . .
H57A H 0.3725 0.6141 0.4514 0.064 Uiso 1 calc . . 1 R . .
H57B H 0.2977 0.6147 0.4302 0.064 Uiso 1 calc . . 1 R . .
C58 C 0.3268(3) 0.56814(16) 0.4963(3) 0.0392(12) Uani 1 d . . 1 . . .
H58A H 0.3494 0.5627 0.5556 0.047 Uiso 1 calc B . 1 R . .
H58B H 0.2819 0.5610 0.5040 0.047 Uiso 1 calc . . 1 R . .
O200 O 0.3103(7) 0.2500 0.5092(12) 0.132(5) Uani 1 d . . 2 DS T P
H200 H 0.287(10) 0.2500 0.558(11) 0.158 Uiso 1 d . . 2 DRS T P
O203 O 0.2438(7) 0.2500 0.6702(12) 0.148(6) Uani 1 d . . 2 S T P
O204 O 0.2097(5) 0.2500 0.3934(12) 0.122(5) Uani 1 d . . 2 S TU P
C201 C 0.3800(8) 0.2502(18) 0.5090(13) 0.109(5) Uani 1 d D -1 1 D . .
H20C H 0.3957 0.2660 0.4584 0.131 Uiso 0.50 calc D -1 1 R . .
H20D H 0.3960 0.2260 0.4964 0.131 Uiso 0.50 calc D -1 1 R . .
C202 C 0.4049(12) 0.2632(6) 0.6058(17) 0.109(5) Uani 0.50 d D -1 1 D . .
H20E H 0.4026 0.2891 0.6084 0.164 Uiso 0.50 calc D -1 1 GR . .
H20F H 0.4490 0.2557 0.6140 0.164 Uiso 0.50 calc D -1 1 GR . .
H20G H 0.3788 0.2531 0.6563 0.164 Uiso 0.50 calc D -1 1 GR . .
S105 S 0.57584(15) 0.2500 0.9375(3) 0.0704(8) Uani 1 d . 1 2 S T P
F103 F 0.4751(9) 0.2107(4) 0.8715(12) 0.36(2) Uani 0.50 d . 1 1 D U .
F104 F 0.5060(7) 0.2500 0.7885(10) 0.36(2) Uani 1 d . 1 2 DS TU P
F105 F 0.4566(7) 0.2500 0.9613(12) 0.36(2) Uani 1 d . 1 2 DS TU P
O101 O 0.5925(11) 0.2893(5) 0.9390(13) 0.175(6) Uani 0.50 d . 1 1 D . .
O102 O 0.5609(8) 0.2500 1.0381(13) 0.175(6) Uani 1 d . 1 2 DS T P
O103 O 0.6166(8) 0.2500 0.8414(13) 0.175(6) Uani 1 d . 1 2 DS T P
C100 C 0.4960(4) 0.2500 0.8828(6) 0.0379(17) Uani 1 d . 1 2 DS T P
S111 S 0.4211(2) 0.7500 0.5406(3) 0.0891(11) Uani 1 d . 2 2 DS T P
F109 F 0.4169(7) 0.7500 0.3565(11) 0.152(4) Uani 1 d . 2 2 DS T P
F110 F 0.3533(10) 0.7143(4) 0.4259(17) 0.152(4) Uani 0.50 d . 2 1 D . .
F111 F 0.3264(8) 0.7700(4) 0.4168(16) 0.152(4) Uani 0.50 d . 2 1 D . .
H20H H 0.213(10) 0.2500 0.172(15) 0.182 Uiso 1 d . . 2 DRS T P
H20I H 0.235(15) 0.2500 0.272(4) 0.182 Uiso 1 d . . 2 DRS T P
O107 O 0.3712(6) 0.7500 0.6124(13) 0.173(5) Uani 1 d . 2 2 DS T P
O108 O 0.4528(10) 0.7101(7) 0.5158(17) 0.173(5) Uani 0.50 d . 2 1 D . .
O109 O 0.4722(6) 0.7500 0.6059(12) 0.173(5) Uani 1 d . 2 2 DS T P
C106 C 0.3779(8) 0.7500 0.4324(13) 0.111(6) Uani 1 d . 2 2 DS T P
O205 O 0.2415(6) 0.2500 0.2135(14) 0.122(5) Uani 1 d . . 2 DS T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O39 Ag1 O42 70.10(12) . .
O39 Ag1 C11 132.05(13) . .
O39 Ag1 C12 111.53(15) . .
O42 Ag1 C11 136.32(15) . .
O42 Ag1 C12 111.30(16) . .
O206 Ag1 O39 128.59(16) . .
O206 Ag1 O42 98.83(16) . .
O206 Ag1 C11 91.32(17) . .
O206 Ag1 C12 118.97(17) . .
C12 Ag1 C11 32.02(18) . .
C4 O4 C37 113.9(4) . .
C6 O6 C33 116.7(4) . .
C11 O11 C47 120.2(4) . .
C13 O13 C34 118.5(4) . .
C18 O18 C48 117.3(5) . .
C20 O20 C35 116.0(4) . .
C25 O25 C58 117.3(5) . .
C36 O27 C27 114.1(6) . .
C36A O27 C27 121.6(10) . .
C38 O39 Ag1 117.8(3) . .
C38 O39 C40 110.6(4) . .
C40 O39 Ag1 109.5(3) . .
C41 O42 Ag1 111.3(3) . .
C41 O42 C43 113.2(5) . .
C43 O42 Ag1 119.8(3) . .
C46 O45 C44 112.1(4) . .
C51 O50 C49 125.2(8) . .
C51A O50 C49 119.3(11) . .
C52 O53 C54 117.2(9) . .
C52A O53 C54 118.2(12) . .
C55 O56 C55A 49.7(10) . .
C55 O56 C57 113.3(9) . .
C55A O56 C57 122.7(7) . .
Ag1 O206 H20A 113.6 . .
Ag1 O206 H20B 113.1 . .
H20A O206 H20B 105.1 . .
C2 C1 C6 117.5(4) . .
C2 C1 C28 123.6(4) . .
C6 C1 C28 118.9(4) . .
C1 C2 H2 118.1 . .
C1 C2 C3 123.9(4) . .
C3 C2 H2 118.1 . .
C2 C3 C7 123.7(4) . .
C4 C3 C2 116.3(4) . .
C4 C3 C7 120.0(4) . .
O4 C4 C3 118.1(4) . .
C5 C4 O4 119.5(4) . .
C5 C4 C3 122.3(4) . .
C4 C5 H5 120.3 . .
C4 C5 C6 119.5(4) . .
C6 C5 H5 120.3 . .
O6 C6 C1 115.5(4) . .
O6 C6 C5 123.9(4) . .
C5 C6 C1 120.5(4) . .
C3 C7 H7 106.9 . .
C3 C7 C8 112.4(4) . .
C3 C7 C29 114.0(4) . .
C8 C7 H7 106.9 . .
C8 C7 C29 109.3(4) . .
C29 C7 H7 106.9 . .
C9 C8 C7 122.2(4) . .
C13 C8 C7 119.7(4) . .
C13 C8 C9 118.0(4) . .
C8 C9 H9 118.4 . .
C10 C9 C8 123.3(4) . .
C10 C9 H9 118.4 . .
C9 C10 C11 117.6(4) . .
C9 C10 C14 121.3(4) . .
C11 C10 C14 121.1(4) . .
O11 C11 Ag1 99.9(3) . .
O11 C11 C10 116.0(4) . .
O11 C11 C12 123.6(4) . .
C10 C11 Ag1 102.3(3) . .
C12 C11 Ag1 69.7(3) . .
C12 C11 C10 120.4(4) . .
Ag1 C12 H12 89.6 . .
C11 C12 Ag1 78.3(3) . .
C11 C12 H12 120.4 . .
C13 C12 Ag1 102.2(3) . .
C13 C12 C11 119.3(5) . .
C13 C12 H12 120.4 . .
O13 C13 C8 116.0(4) . .
O13 C13 C12 122.7(4) . .
C8 C13 C12 121.3(5) . .
C10 C14 H14 107.4 . .
C10 C14 C30 109.5(4) . .
C15 C14 C10 111.2(4) . .
C15 C14 H14 107.4 . .
C15 C14 C30 113.8(4) . .
C30 C14 H14 107.4 . .
C16 C15 C14 123.2(4) . .
C16 C15 C20 117.4(4) . .
C20 C15 C14 119.4(4) . .
C15 C16 H16 118.1 . .
C15 C16 C17 123.7(5) . .
C17 C16 H16 118.1 . .
C16 C17 C21 124.4(5) . .
C18 C17 C16 116.8(5) . .
C18 C17 C21 118.9(5) . .
O18 C18 C17 116.1(5) . .
O18 C18 C19 122.5(5) . .
C19 C18 C17 121.4(5) . .
C18 C19 H19 120.0 . .
C20 C19 C18 119.9(5) . .
C20 C19 H19 120.0 . .
O20 C20 C15 116.2(4) . .
O20 C20 C19 123.2(4) . .
C19 C20 C15 120.6(4) . .
C17 C21 H21 107.0 . .
C17 C21 C22 111.9(4) . .
C17 C21 C31 114.3(4) . .
C22 C21 H21 107.0 . .
C22 C21 C31 109.4(5) . .
C31 C21 H21 107.0 . .
C23 C22 C21 122.1(5) . .
C27 C22 C21 120.1(5) . .
C27 C22 C23 117.7(5) . .
C22 C23 H23 118.7 . .
C24 C23 C22 122.7(5) . .
C24 C23 H23 118.7 . .
C23 C24 C25 117.8(5) . .
C23 C24 C28 122.8(4) . .
C25 C24 C28 119.5(4) . .
O25 C25 C24 116.7(5) . .
O25 C25 C26 122.1(5) . .
C26 C25 C24 121.2(5) . .
C25 C26 H26 120.7 . .
C25 C26 C27 118.6(5) . .
C27 C26 H26 120.7 . .
O27 C27 C26 119.4(5) . .
C22 C27 O27 118.7(5) . .
C22 C27 C26 121.9(5) . .
C1 C28 C24 111.3(4) . .
C1 C28 H28 106.7 . .
C1 C28 C32 113.8(4) . .
C24 C28 H28 106.7 . .
C24 C28 C32 111.2(4) . .
C32 C28 H28 106.7 . .
C7 C29 H29A 109.5 . .
C7 C29 H29B 109.5 . .
C7 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C14 C30 H30A 109.5 . .
C14 C30 H30B 109.5 . .
C14 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O6 C33 H33A 109.5 . .
O6 C33 H33B 109.5 . .
O6 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O13 C34 H34A 109.5 . .
O13 C34 H34B 109.5 . .
O13 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O20 C35 H35A 109.5 . .
O20 C35 H35B 109.5 . .
O20 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O27 C36 H36A 109.5 . .
O27 C36 H36B 109.5 . .
O27 C36 H36C 109.5 . .
O27 C36A H36D 109.5 . .
O27 C36A H36E 109.5 . .
O27 C36A H36F 109.5 . .
H36D C36A H36E 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
O4 C37 H37A 109.7 . .
O4 C37 H37B 109.7 . .
O4 C37 C38 109.8(5) . .
H37A C37 H37B 108.2 . .
C38 C37 H37A 109.7 . .
C38 C37 H37B 109.7 . .
O39 C38 C37 110.5(4) . .
O39 C38 H38A 109.6 . .
O39 C38 H38B 109.6 . .
C37 C38 H38A 109.6 . .
C37 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
O39 C40 H40A 109.8 . .
O39 C40 H40B 109.8 . .
O39 C40 C41 109.3(5) . .
H40A C40 H40B 108.3 . .
C41 C40 H40A 109.8 . .
C41 C40 H40B 109.8 . .
O42 C41 C40 108.0(5) . .
O42 C41 H41A 110.1 . .
O42 C41 H41B 110.1 . .
C40 C41 H41A 110.1 . .
C40 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O42 C43 H43A 109.9 . .
O42 C43 H43B 109.9 . .
O42 C43 C44 108.7(5) . .
H43A C43 H43B 108.3 . .
C44 C43 H43A 109.9 . .
C44 C43 H43B 109.9 . .
O45 C44 C43 107.5(4) . .
O45 C44 H44A 110.2 . .
O45 C44 H44B 110.2 . .
C43 C44 H44A 110.2 . .
C43 C44 H44B 110.2 . .
H44A C44 H44B 108.5 . .
O45 C46 H46A 109.9 . .
O45 C46 H46B 109.9 . .
O45 C46 C47 109.1(4) . .
H46A C46 H46B 108.3 . .
C47 C46 H46A 109.9 . .
C47 C46 H46B 109.9 . .
O11 C47 C46 113.2(4) . .
O11 C47 H47A 108.9 . .
O11 C47 H47B 108.9 . .
C46 C47 H47A 108.9 . .
C46 C47 H47B 108.9 . .
H47A C47 H47B 107.8 . .
O18 C48 H48A 110.1 . .
O18 C48 H48B 110.1 . .
O18 C48 C49 108.0(6) . .
H48A C48 H48B 108.4 . .
C49 C48 H48A 110.1 . .
C49 C48 H48B 110.1 . .
O50 C49 C48 109.6(8) . .
O50 C49 H49A 109.8 . .
O50 C49 H49B 109.8 . .
C48 C49 H49A 109.8 . .
C48 C49 H49B 109.8 . .
H49A C49 H49B 108.2 . .
O50 C51 H51A 107.1 . .
O50 C51 H51B 107.1 . .
O50 C51 C52 120.8(15) . .
H51A C51 H51B 106.8 . .
C52 C51 H51A 107.1 . .
C52 C51 H51B 107.1 . .
O50 C51A H51C 107.1 . .
O50 C51A H51D 107.1 . .
O50 C51A C52A 121(2) . .
H51C C51A H51D 106.8 . .
C52A C51A H51C 107.1 . .
C52A C51A H51D 107.1 . .
O53 C52 C51 118.1(13) . .
O53 C52 H52A 107.8 . .
O53 C52 H52B 107.8 . .
C51 C52 H52A 107.8 . .
C51 C52 H52B 107.8 . .
H52A C52 H52B 107.1 . .
O53 C52A C51A 109.2(17) . .
O53 C52A H52C 109.8 . .
O53 C52A H52D 109.8 . .
C51A C52A H52C 109.8 . .
C51A C52A H52D 109.8 . .
H52C C52A H52D 108.3 . .
O53 C54 H54A 108.6 . .
O53 C54 H54B 108.6 . .
O53 C54 H54C 107.9 . .
O53 C54 H54D 107.9 . .
O53 C54 C55 117.4(8) . .
H54A C54 H54B 107.6 . .
H54A C54 H54C 63.1 . .
H54A C54 H54D 46.2 . .
H54B C54 H54C 47.2 . .
H54B C54 H54D 140.8 . .
H54C C54 H54D 107.2 . .
C55 C54 H54A 133.1 . .
C55 C54 H54B 66.3 . .
C55 C54 H54C 107.9 . .
C55 C54 H54D 107.9 . .
C55A C54 O53 114.7(9) . .
C55A C54 H54A 108.6 . .
C55A C54 H54B 108.6 . .
C55A C54 H54C 136.6 . .
C55A C54 H54D 67.5 . .
O56 C55 C54 119.4(10) . .
O56 C55 H55A 107.5 . .
O56 C55 H55B 107.5 . .
C54 C55 H55A 107.5 . .
C54 C55 H55B 107.5 . .
H55A C55 H55B 107.0 . .
O56 C55A H55C 106.0 . .
O56 C55A H55D 106.0 . .
C54 C55A O56 125.1(12) . .
C54 C55A H55C 106.0 . .
C54 C55A H55D 106.0 . .
H55C C55A H55D 106.3 . .
O56 C57 H57A 110.1 . .
O56 C57 H57B 110.1 . .
O56 C57 C58 108.1(5) . .
H57A C57 H57B 108.4 . .
C58 C57 H57A 110.1 . .
C58 C57 H57B 110.1 . .
O25 C58 C57 110.8(5) . .
O25 C58 H58A 109.5 . .
O25 C58 H58B 109.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
C201 O200 H200 126(10) . .
O200 C201 H20C 109.7 . .
O200 C201 H20D 109.7 . .
O200 C201 C202 110(2) . .
H20C C201 H20D 108.2 . .
C202 C201 H20C 109.7 . .
C202 C201 H20D 109.7 . .
O101 S105 O101 153.4(18) 8_565 .
O101 S105 O103 83.6(7) 8_565 .
O101 S105 O103 83.6(7) . .
O101 S105 C100 102.4(9) 8_565 .
O101 S105 C100 102.4(9) . .
O102 S105 O101 92.1(7) . 8_565
O102 S105 O101 92.1(7) . .
O102 S105 O103 160.2(9) . .
O102 S105 C100 102.3(8) . .
O103 S105 C100 97.5(7) . .
F103 C100 S105 107.5(8) . .
F103 C100 S105 107.5(8) 8_565 .
F103 C100 F103 144.9(16) 8_565 .
F104 C100 S105 105.8(9) . .
F104 C100 F103 86.7(7) . .
F104 C100 F103 86.7(7) . 8_565
F104 C100 F105 152.2(12) . .
F105 C100 S105 102.0(8) . .
F105 C100 F103 85.0(7) . .
F105 C100 F103 85.0(7) . 8_565
O107 S111 O108 115.5(9) . 8_575
O107 S111 O108 115.5(9) . .
O107 S111 C106 103.4(9) . .
O108 S111 O108 126.8(16) 8_575 .
O108 S111 C106 91.3(9) . .
O108 S111 C106 91.3(9) 8_575 .
O109 S111 O107 95.3(9) . .
O109 S111 O108 80.5(8) . 8_575
O109 S111 O108 80.5(8) . .
O109 S111 C106 161.3(9) . .
F111 F110 C106 65.9(16) 8_575 .
F110 F111 F111 135.5(18) 8_575 8_575
F110 F111 C106 79.9(18) 8_575 .
C106 F111 F111 55.7(9) . 8_575
F109 C106 S111 112.0(13) . .
F109 C106 F110 99.6(12) . .
F109 C106 F110 99.6(12) . 8_575
F110 C106 S111 103.8(12) 8_575 .
F110 C106 S111 103.8(12) . .
F110 C106 F110 137(2) 8_575 .
F111 C106 S111 123.7(14) 8_575 .
F111 C106 S111 123.7(14) . .
F111 C106 F109 111.1(15) 8_575 .
F111 C106 F109 111.1(15) . .
F111 C106 F110 102.9(15) 8_575 8_575
F111 C106 F110 102.9(15) . .
F111 C106 F111 68.7(17) . 8_575
H20H O205 H20I 124(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O39 2.427(4) .
Ag1 O42 2.439(4) .
Ag1 O206 2.312(5) .
Ag1 C11 2.606(5) .
Ag1 C12 2.497(5) .
O4 C4 1.390(6) .
O4 C37 1.435(6) .
O6 C6 1.366(6) .
O6 C33 1.438(6) .
O11 C11 1.370(5) .
O11 C47 1.441(6) .
O13 C13 1.363(6) .
O13 C34 1.422(7) .
O18 C18 1.370(6) .
O18 C48 1.410(8) .
O20 C20 1.370(6) .
O20 C35 1.437(6) .
O25 C25 1.386(6) .
O25 C58 1.424(7) .
O27 C27 1.390(7) .
O27 C36 1.365(12) .
O27 C36A 1.312(16) .
O39 C38 1.421(7) .
O39 C40 1.441(6) .
O42 C41 1.418(7) .
O42 C43 1.426(7) .
O45 C44 1.446(6) .
O45 C46 1.414(7) .
O50 C49 1.385(11) .
O50 C51 1.377(12) .
O50 C51A 1.330(14) .
O53 C52 1.391(14) .
O53 C52A 1.376(17) .
O53 C54 1.398(9) .
O56 C55 1.276(15) .
O56 C55A 1.393(14) .
O56 C57 1.421(8) .
O206 H20A 0.9322 .
O206 H20B 0.9302 .
C1 C2 1.380(7) .
C1 C6 1.413(7) .
C1 C28 1.515(7) .
C2 H2 0.9500 .
C2 C3 1.406(7) .
C3 C4 1.392(7) .
C3 C7 1.513(6) .
C4 C5 1.387(7) .
C5 H5 0.9500 .
C5 C6 1.393(7) .
C7 H7 1.0000 .
C7 C8 1.519(6) .
C7 C29 1.535(7) .
C8 C9 1.398(7) .
C8 C13 1.388(7) .
C9 H9 0.9500 .
C9 C10 1.392(6) .
C10 C11 1.412(7) .
C10 C14 1.528(7) .
C11 C12 1.412(8) .
C12 H12 0.9500 .
C12 C13 1.403(7) .
C14 H14 1.0000 .
C14 C15 1.515(6) .
C14 C30 1.534(6) .
C15 C16 1.383(7) .
C15 C20 1.419(6) .
C16 H16 0.9500 .
C16 C17 1.408(7) .
C17 C18 1.401(7) .
C17 C21 1.516(7) .
C18 C19 1.395(7) .
C19 H19 0.9500 .
C19 C20 1.388(7) .
C21 H21 1.0000 .
C21 C22 1.530(7) .
C21 C31 1.533(8) .
C22 C23 1.393(8) .
C22 C27 1.381(8) .
C23 H23 0.9500 .
C23 C24 1.391(6) .
C24 C25 1.396(7) .
C24 C28 1.519(7) .
C25 C26 1.393(9) .
C26 H26 0.9500 .
C26 C27 1.397(8) .
C28 H28 1.0000 .
C28 C32 1.528(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.500(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.477(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.503(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.523(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.513(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.485(16) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C51A C52A 1.48(2) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 H54C 0.9900 .
C54 H54D 0.9900 .
C54 C55 1.578(18) .
C54 C55A 1.388(16) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.526(9) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
O200 H200 0.85(2) .
O200 C201 1.470(16) .
C201 H20C 0.9900 .
C201 H20D 0.9900 .
C201 C202 1.550(19) .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
C202 H20G 0.9800 .
S105 O101 1.53(2) 8_565
S105 O101 1.53(2) .
S105 O102 1.460(19) .
S105 O103 1.611(19) .
S105 C100 1.853(9) .
F103 C100 1.556(15) .
F104 C100 1.354(14) .
F105 C100 1.390(16) .
C100 F103 1.556(15) 8_565
S111 O107 1.464(15) .
S111 O108 1.69(3) .
S111 O108 1.69(3) 8_575
S111 O109 1.421(13) .
S111 C106 1.78(2) .
F109 C106 1.354(15) .
F110 F111 0.83(3) 8_575
F110 C106 1.447(16) .
F111 F110 0.83(3) 8_575
F111 F111 1.51(3) 8_575
F111 C106 1.342(16) .
C106 F110 1.447(16) 8_575
C106 F111 1.342(16) 8_575
O205 H20H 0.84(2) .
O205 H20I 0.84(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O206 H20A O108 0.93 1.79 2.49(3) 129.1 1_554
O206 H20B O56 0.93 2.16 2.994(9) 147.9 1_554
C5 H5 F103 0.95 2.08 2.970(17) 156.3 4_656
C12 H12 O45 0.95 2.30 2.986(6) 128.9 .
C57 H57B O53 0.99 2.40 3.125(10) 129.2 .
O200 H200 O203 0.85(2) 1.83(4) 2.68(2) 174(25) .
O205 H20H O107 0.84(2) 1.97(10) 2.77(2) 161(29) 2_564
O205 H20I O204 0.84(2) 1.80(5) 2.64(3) 173(32) .
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
Ag1 O39 C38 C37 54.0(5) . .
Ag1 O39 C40 C41 -48.7(6) . .
Ag1 O42 C41 C40 -45.7(6) . .
Ag1 O42 C43 C44 40.6(6) . .
Ag1 C11 C12 C13 97.5(5) . .
Ag1 C12 C13 O13 -97.9(5) . .
Ag1 C12 C13 C8 81.7(5) . .
O4 C4 C5 C6 -178.0(4) . .
O4 C37 C38 O39 74.0(5) . .
O11 C11 C12 Ag1 88.6(4) . .
O11 C11 C12 C13 -173.9(5) . .
O18 C18 C19 C20 -179.5(4) . .
O18 C48 C49 O50 -72.0(12) . .
O25 C25 C26 C27 -179.6(6) . .
O39 Ag1 O42 C41 15.3(4) . .
O39 Ag1 O42 C43 150.5(4) . .
O39 Ag1 C11 O11 178.4(3) . .
O39 Ag1 C11 C10 58.8(4) . .
O39 Ag1 C11 C12 -59.3(3) . .
O39 Ag1 C12 C11 136.6(2) . .
O39 Ag1 C12 C13 18.8(4) . .
O39 C40 C41 O42 64.5(7) . .
O42 Ag1 O39 C38 145.3(4) . .
O42 Ag1 O39 C40 17.8(4) . .
O42 Ag1 C11 O11 -75.3(4) . .
O42 Ag1 C11 C10 165.1(3) . .
O42 Ag1 C11 C12 47.0(3) . .
O42 Ag1 C12 C11 -147.2(2) . .
O42 Ag1 C12 C13 95.0(3) . .
O42 C43 C44 O45 -68.6(6) . .
O45 C46 C47 O11 72.8(6) . .
O50 C51 C52 O53 52(2) . .
O50 C51A C52A O53 -78(3) . .
O53 C54 C55 O56 59.7(17) . .
O53 C54 C55A O56 -67.5(19) . .
O56 C57 C58 O25 -163.3(6) . .
O206 Ag1 O39 C38 59.9(4) . .
O206 Ag1 O39 C40 -67.6(5) . .
O206 Ag1 O42 C41 143.2(4) . .
O206 Ag1 O42 C43 -81.5(4) . .
O206 Ag1 C11 O11 29.0(3) . .
O206 Ag1 C11 C10 -90.6(3) . .
O206 Ag1 C11 C12 151.2(3) . .
O206 Ag1 C12 C11 -33.4(3) . .
O206 Ag1 C12 C13 -151.1(3) . .
C1 C2 C3 C4 -3.0(7) . .
C1 C2 C3 C7 175.1(4) . .
C2 C1 C6 O6 -177.5(4) . .
C2 C1 C6 C5 2.2(7) . .
C2 C1 C28 C24 -104.8(5) . .
C2 C1 C28 C32 21.8(7) . .
C2 C3 C4 O4 -179.9(4) . .
C2 C3 C4 C5 3.9(7) . .
C2 C3 C7 C8 112.6(5) . .
C2 C3 C7 C29 -12.6(7) . .
C3 C4 C5 C6 -1.9(7) . .
C3 C7 C8 C9 -32.8(6) . .
C3 C7 C8 C13 150.5(5) . .
C4 O4 C37 C38 164.0(4) . .
C4 C3 C7 C8 -69.4(6) . .
C4 C3 C7 C29 165.4(5) . .
C4 C5 C6 O6 178.3(5) . .
C4 C5 C6 C1 -1.3(7) . .
C6 C1 C2 C3 0.0(7) . .
C6 C1 C28 C24 76.2(5) . .
C6 C1 C28 C32 -157.2(5) . .
C7 C3 C4 O4 1.9(6) . .
C7 C3 C4 C5 -174.2(4) . .
C7 C8 C9 C10 -175.9(4) . .
C7 C8 C13 O13 -4.7(7) . .
C7 C8 C13 C12 175.6(5) . .
C8 C9 C10 C11 2.4(7) . .
C8 C9 C10 C14 179.1(4) . .
C9 C8 C13 O13 178.4(4) . .
C9 C8 C13 C12 -1.2(7) . .
C9 C10 C11 Ag1 -78.7(4) . .
C9 C10 C11 O11 173.7(4) . .
C9 C10 C11 C12 -5.2(7) . .
C9 C10 C14 C15 29.4(6) . .
C9 C10 C14 C30 -97.2(5) . .
C10 C11 C12 Ag1 -92.6(4) . .
C10 C11 C12 C13 4.9(7) . .
C10 C14 C15 C16 -110.0(5) . .
C10 C14 C15 C20 69.0(5) . .
C11 Ag1 O39 C38 -79.5(4) . .
C11 Ag1 O39 C40 153.0(4) . .
C11 Ag1 O42 C41 -115.4(4) . .
C11 Ag1 O42 C43 19.8(5) . .
C11 Ag1 C12 C13 -117.8(5) . .
C11 O11 C47 C46 -96.4(6) . .
C11 C10 C14 C15 -154.0(4) . .
C11 C10 C14 C30 79.5(5) . .
C11 C12 C13 O13 178.8(5) . .
C11 C12 C13 C8 -1.6(8) . .
C12 Ag1 O39 C38 -108.9(4) . .
C12 Ag1 O39 C40 123.6(4) . .
C12 Ag1 O42 C41 -90.9(4) . .
C12 Ag1 O42 C43 44.4(4) . .
C12 Ag1 C11 O11 -122.3(4) . .
C12 Ag1 C11 C10 118.2(4) . .
C13 C8 C9 C10 0.8(7) . .
C14 C10 C11 Ag1 104.5(4) . .
C14 C10 C11 O11 -3.1(7) . .
C14 C10 C11 C12 178.0(4) . .
C14 C15 C16 C17 177.5(4) . .
C14 C15 C20 O20 4.8(6) . .
C14 C15 C20 C19 -174.9(4) . .
C15 C16 C17 C18 -2.0(7) . .
C15 C16 C17 C21 176.3(5) . .
C16 C15 C20 O20 -176.1(4) . .
C16 C15 C20 C19 4.2(7) . .
C16 C17 C18 O18 -177.9(4) . .
C16 C17 C18 C19 3.1(7) . .
C16 C17 C21 C22 114.1(5) . .
C16 C17 C21 C31 -10.8(7) . .
C17 C18 C19 C20 -0.5(8) . .
C17 C21 C22 C23 -31.3(7) . .
C17 C21 C22 C27 146.4(6) . .
C18 O18 C48 C49 -165.1(7) . .
C18 C17 C21 C22 -67.5(6) . .
C18 C17 C21 C31 167.5(5) . .
C18 C19 C20 O20 177.1(5) . .
C18 C19 C20 C15 -3.2(7) . .
C20 C15 C16 C17 -1.5(7) . .
C21 C17 C18 O18 3.6(7) . .
C21 C17 C18 C19 -175.4(5) . .
C21 C22 C23 C24 177.1(5) . .
C21 C22 C27 O27 -0.2(9) . .
C21 C22 C27 C26 179.9(6) . .
C22 C23 C24 C25 2.6(7) . .
C22 C23 C24 C28 -176.6(5) . .
C23 C22 C27 O27 177.6(5) . .
C23 C22 C27 C26 -2.3(9) . .
C23 C24 C25 O25 176.9(5) . .
C23 C24 C25 C26 -1.6(8) . .
C23 C24 C28 C1 31.7(6) . .
C23 C24 C28 C32 -96.3(5) . .
C24 C25 C26 C27 -1.2(10) . .
C25 O25 C58 C57 -62.9(7) . .
C25 C24 C28 C1 -147.4(5) . .
C25 C24 C28 C32 84.6(5) . .
C25 C26 C27 O27 -176.7(6) . .
C25 C26 C27 C22 3.2(10) . .
C27 C22 C23 C24 -0.7(8) . .
C28 C1 C2 C3 -178.9(4) . .
C28 C1 C6 O6 1.5(6) . .
C28 C1 C6 C5 -178.8(4) . .
C28 C24 C25 O25 -3.9(7) . .
C28 C24 C25 C26 177.6(5) . .
C29 C7 C8 C9 94.9(5) . .
C29 C7 C8 C13 -81.8(6) . .
C30 C14 C15 C16 14.1(6) . .
C30 C14 C15 C20 -166.9(4) . .
C31 C21 C22 C23 96.4(6) . .
C31 C21 C22 C27 -85.9(7) . .
C33 O6 C6 C1 166.3(5) . .
C33 O6 C6 C5 -13.3(7) . .
C34 O13 C13 C8 178.9(6) . .
C34 O13 C13 C12 -1.5(8) . .
C35 O20 C20 C15 166.2(5) . .
C35 O20 C20 C19 -14.1(7) . .
C36 O27 C27 C22 -115.2(8) . .
C36 O27 C27 C26 64.6(10) . .
C36A O27 C27 C22 -152.0(17) . .
C36A O27 C27 C26 27.8(19) . .
C37 O4 C4 C3 117.8(5) . .
C37 O4 C4 C5 -65.9(6) . .
C38 O39 C40 C41 179.8(5) . .
C40 O39 C38 C37 -179.0(5) . .
C41 O42 C43 C44 175.1(5) . .
C43 O42 C41 C40 176.0(5) . .
C44 O45 C46 C47 -178.5(5) . .
C46 O45 C44 C43 176.7(5) . .
C47 O11 C11 Ag1 88.6(4) . .
C47 O11 C11 C10 -162.4(4) . .
C47 O11 C11 C12 16.4(7) . .
C48 O18 C18 C17 146.5(7) . .
C48 O18 C18 C19 -34.5(9) . .
C49 O50 C51 C52 -50(2) . .
C49 O50 C51A C52A 60(2) . .
C51 O50 C49 C48 -157.2(12) . .
C51 O50 C51A C52A -50.4(17) . .
C51A O50 C49 C48 162.6(13) . .
C51A O50 C51 C52 41(2) . .
C52 O53 C52A C51A -60(4) . .
C52 O53 C54 C55 139.9(12) . .
C52 O53 C54 C55A -170.8(13) . .
C52A O53 C52 C51 55(4) . .
C52A O53 C54 C55 162.0(18) . .
C52A O53 C54 C55A -148.7(19) . .
C54 O53 C52 C51 153.1(15) . .
C54 O53 C52A C51A -152.7(16) . .
C55 O56 C55A C54 -43.0(15) . .
C55 O56 C57 C58 -89.4(10) . .
C55 C54 C55A O56 37.2(12) . .
C55A O56 C55 C54 34.3(10) . .
C55A O56 C57 C58 -145.3(11) . .
C55A C54 C55 O56 -38.3(11) . .
C57 O56 C55 C54 -79.7(14) . .
C57 O56 C55A C54 51(2) . .
C58 O25 C25 C24 140.6(5) . .
C58 O25 C25 C26 -40.9(8) . .
O101 S105 C100 F103 -176.6(11) 8_565 8_565
O101 S105 C100 F103 -6.4(11) . 8_565
O101 S105 C100 F103 176.6(11) . .
O101 S105 C100 F103 6.4(11) 8_565 .
O101 S105 C100 F104 -85.1(7) 8_565 .
O101 S105 C100 F104 85.1(7) . .
O101 S105 C100 F105 -94.9(7) . .
O101 S105 C100 F105 94.9(7) 8_565 .
O102 S105 C100 F103 -88.5(8) . .
O102 S105 C100 F103 88.5(8) . 8_565
O102 S105 C100 F104 180.000(2) . .
O102 S105 C100 F105 0.000(3) . .
O103 S105 C100 F103 -91.5(8) . 8_565
O103 S105 C100 F103 91.5(8) . .
O103 S105 C100 F104 0.000(2) . .
O103 S105 C100 F105 180.000(3) . .
F110 F111 C106 S111 62(3) 8_575 .
F110 F111 C106 F109 -76(3) 8_575 .
F110 F111 C106 F110 179(4) 8_575 .
F110 F111 C106 F111 179(2) 8_575 8_575
F111 F110 C106 S111 131(3) 8_575 .
F111 F110 C106 F109 -114(3) 8_575 .
F111 F110 C106 F110 2(5) 8_575 8_575
F111 F110 C106 F111 1(2) 8_575 .
F111 F111 C106 S111 -117.1(15) 8_575 .
F111 F111 C106 F109 105.3(14) 8_575 .
F111 F111 C106 F110 -0.5(13) 8_575 .
F111 F111 C106 F110 -179(2) 8_575 8_575
O107 S111 C106 F109 180.000(2) . .
O107 S111 C106 F110 73.4(11) . 8_575
O107 S111 C106 F110 -73.4(11) . .
O107 S111 C106 F111 42.7(12) . .
O107 S111 C106 F111 -42.7(12) . 8_575
O108 S111 C106 F109 63.4(8) 8_575 .
O108 S111 C106 F109 -63.4(8) . .
O108 S111 C106 F110 43.1(14) . .
O108 S111 C106 F110 -43.1(14) 8_575 8_575
O108 S111 C106 F110 -170.0(14) . 8_575
O108 S111 C106 F110 170.0(14) 8_575 .
O108 S111 C106 F111 73.9(14) . 8_575
O108 S111 C106 F111 -159.3(14) 8_575 8_575
O108 S111 C106 F111 159.3(14) . .
O108 S111 C106 F111 -73.9(14) 8_575 .
O109 S111 C106 F109 0.000(6) . .
O109 S111 C106 F110 106.6(11) . .
O109 S111 C106 F110 -106.6(11) . 8_575
O109 S111 C106 F111 137.3(12) . 8_575
O109 S111 C106 F111 -137.3(12) . .
