#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331576.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_4331576
loop_
_publ_author_name
'Li, Kunhao'
'Xu, Zhengtao'
'Xu, Hanhui'
'Carroll, Patrick J.'
'Fettinger, James C.'
_publ_section_title
;
 Three-Dimensional Nets from Star-Shaped Hexakis(arylthio)triphenylene
 Molecules and Silver(I) Salts
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1032
_journal_page_last               1037
_journal_paper_doi               10.1021/ic051135e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C121.5 H99 Ag2 F12 O12.5 S12 Sb2'
_chemical_formula_weight         2830.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 128.4010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2789(16)
_cell_length_b                   30.2370(16)
_cell_length_c                   19.7920(12)
_cell_volume                     11855.7(12)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36419
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multi-faceted grains'
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.652
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         16059
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1803P)²+31.1179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                15139
_reflns_number_total             16059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051135esup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C c      '
_cod_original_formula_sum        'C121.50 H99 Ag2 F12 O12.50 S12 Sb2'
_cod_database_code               4331576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.35844(6) 0.86933(4) 0.35894(8) 0.0776(4) Uani 1 1 d G
F1 F 0.3837(5) 0.8535(3) 0.2917(6) 0.38(3) Uani 1 1 d G
F2 F 0.3332(5) 0.8851(3) 0.4261(6) 0.128(6) Uani 1 1 d G
F3 F 0.3563(5) 0.80996(9) 0.3817(6) 0.164(9) Uani 1 1 d G
F4 F 0.3606(5) 0.92870(10) 0.3361(6) 0.189(10) Uani 1 1 d G
F5 F 0.26803(15) 0.8663(3) 0.2623(4) 0.134(6) Uani 1 1 d G
F6 F 0.44885(15) 0.8723(3) 0.4556(4) 0.173(9) Uani 1 1 d G
Sb2 Sb 0.30968(6) 0.70947(4) 0.81864(7) 0.0755(4) Uani 1 1 d G
F7 F 0.3329(5) 0.65252(12) 0.8102(7) 0.270(19) Uani 1 1 d G
F8 F 0.2865(5) 0.76643(12) 0.8270(7) 0.180(10) Uani 1 1 d G
F9 F 0.3702(3) 0.7056(3) 0.93826(8) 0.134(7) Uani 1 1 d G
F10 F 0.2492(3) 0.7133(3) 0.69902(8) 0.157(8) Uani 1 1 d G
F11 F 0.2417(2) 0.6866(3) 0.8194(4) 0.174(10) Uani 1 1 d G
F12 F 0.3776(2) 0.7324(3) 0.8179(4) 0.119(5) Uani 1 1 d G
Ag1 Ag 0.47067(3) 0.59846(2) 0.36949(4) 0.02721(18) Uani 1 1 d .
Ag2 Ag 0.43919(4) 0.85825(3) 0.79993(5) 0.0359(2) Uani 1 1 d .
S1 S 0.58877(11) 0.33224(9) 0.87605(15) 0.0274(5) Uani 1 1 d .
S2 S 0.45508(10) 0.37532(8) 0.73113(13) 0.0222(5) Uani 1 1 d .
S3 S 0.43939(12) 0.53456(11) 0.42838(18) 0.0399(7) Uani 1 1 d .
S4 S 0.58479(11) 0.55802(7) 0.45993(14) 0.0230(5) Uani 1 1 d .
S5 S 0.89724(10) 0.43855(7) 0.79399(13) 0.0189(4) Uani 1 1 d .
S6 S 0.88815(14) 0.35585(11) 0.8922(2) 0.0457(8) Uani 1 1 d .
S7 S 0.05861(14) 0.63298(10) 0.44909(17) 0.0358(6) Uani 1 1 d .
S8 S 0.05568(12) 0.57904(9) 0.31730(16) 0.0305(5) Uani 1 1 d .
S9 S 0.32006(11) 0.60698(8) 0.26497(14) 0.0256(5) Uani 1 1 d .
S10 S 0.43815(10) 0.67828(7) 0.37792(13) 0.0190(4) Uani 1 1 d .
S11 S 0.44198(12) 0.81940(8) 0.68793(16) 0.0303(5) Uani 1 1 d .
S12 S 0.30793(19) 0.82171(18) 0.6823(3) 0.0849(17) Uani 1 1 d .
O1 O 0.8643(4) 0.2588(4) 1.1205(6) 0.058(3) Uani 1 1 d .
O2 O 0.2051(5) 0.4355(4) 0.3985(7) 0.068(3) Uani 1 1 d .
O3 O 0.3498(9) 0.6167(5) 0.6162(13) 0.099(5) Uani 1 1 d .
O4 O 0.5888(5) 0.4362(3) 0.2304(7) 0.058(2) Uani 1 1 d .
O5 O 0.8153(4) 0.5278(3) 0.4759(5) 0.0425(19) Uani 1 1 d .
O6 O 0.9981(6) 0.4339(5) 1.2285(8) 0.096(5) Uani 1 1 d .
O7 O 0.0544(4) 0.7497(3) 0.6822(5) 0.051(2) Uani 1 1 d .
O8 O 0.1023(7) 0.4993(4) 0.0861(8) 0.081(4) Uani 1 1 d .
O9 O 0.0855(5) 0.6677(4) -0.0801(6) 0.061(3) Uani 1 1 d .
O10 O 0.6696(4) 0.7742(3) 0.6783(5) 0.0410(18) Uani 1 1 d .
O11 O 0.6506(4) 0.6798(3) 0.8809(6) 0.051(2) Uani 1 1 d .
C1 C 0.5878(5) 0.3684(3) 0.8042(6) 0.0211(18) Uani 1 1 d .
C2 C 0.5269(4) 0.3895(3) 0.7390(5) 0.0176(17) Uani 1 1 d .
C3 C 0.5245(4) 0.4176(3) 0.6831(6) 0.0239(19) Uani 1 1 d .
H3 H 0.4840 0.4316 0.6406 0.029 Uiso 1 1 calc R
C4 C 0.5817(4) 0.4259(3) 0.6881(6) 0.0190(17) Uani 1 1 d .
C5 C 0.5798(4) 0.4570(3) 0.6312(6) 0.0238(19) Uani 1 1 d .
C6 C 0.5218(5) 0.4803(3) 0.5670(6) 0.0249(19) Uani 1 1 d .
H6 H 0.4825 0.4756 0.5606 0.030 Uiso 1 1 calc R
C7 C 0.5198(4) 0.5099(3) 0.5128(6) 0.0226(18) Uani 1 1 d .
C8 C 0.5793(5) 0.5191(3) 0.5234(6) 0.0261(19) Uani 1 1 d .
C9 C 0.6378(4) 0.4963(3) 0.5858(6) 0.0196(17) Uani 1 1 d .
H9 H 0.6767 0.5016 0.5918 0.023 Uiso 1 1 calc R
C10 C 0.6397(4) 0.4652(3) 0.6407(5) 0.0169(16) Uani 1 1 d .
C11 C 0.7014(4) 0.4415(3) 0.7046(5) 0.0191(17) Uani 1 1 d .
C12 C 0.7610(4) 0.4476(3) 0.7138(5) 0.0181(16) Uani 1 1 d .
H12 H 0.7604 0.4676 0.6776 0.022 Uiso 1 1 calc R
C13 C 0.8191(4) 0.4254(3) 0.7733(6) 0.0208(18) Uani 1 1 d .
C14 C 0.8181(4) 0.3919(3) 0.8216(6) 0.027(2) Uani 1 1 d .
C15 C 0.7610(5) 0.3848(4) 0.8149(7) 0.033(2) Uani 1 1 d .
H15 H 0.7613 0.3632 0.8486 0.040 Uiso 1 1 calc R
C16 C 0.7025(4) 0.4101(3) 0.7577(5) 0.0213(18) Uani 1 1 d .
C17 C 0.6430(5) 0.4041(3) 0.7526(6) 0.0224(19) Uani 1 1 d .
C18 C 0.6452(4) 0.3758(3) 0.8108(5) 0.0213(18) Uani 1 1 d .
H18 H 0.6855 0.3619 0.8542 0.026 Uiso 1 1 calc R
C19 C 0.6743(5) 0.3138(4) 0.9480(6) 0.029(2) Uani 1 1 d .
C20 C 0.7002(5) 0.2833(4) 0.9207(7) 0.032(2) Uani 1 1 d .
H20 H 0.6737 0.2736 0.8638 0.038 Uiso 1 1 calc R
C21 C 0.7652(6) 0.2684(4) 0.9800(9) 0.043(3) Uani 1 1 d .
H21 H 0.7846 0.2509 0.9620 0.051 Uiso 1 1 calc R
C22 C 0.8011(5) 0.2789(4) 1.0636(8) 0.040(3) Uani 1 1 d .
C23 C 0.7770(5) 0.3096(5) 1.0937(7) 0.044(3) Uani 1 1 d .
H23 H 0.8030 0.3175 1.1516 0.052 Uiso 1 1 calc R
C24 C 0.7144(5) 0.3266(3) 1.0340(7) 0.030(2) Uani 1 1 d .
H24 H 0.6979 0.3475 1.0512 0.035 Uiso 1 1 calc R
C25 C 0.8994(7) 0.2626(7) 1.2089(10) 0.071(5) Uani 1 1 d .
H25A H 0.9416 0.2471 1.2388 0.106 Uiso 1 1 calc R
H25B H 0.8731 0.2500 1.2239 0.106 Uiso 1 1 calc R
H25C H 0.9078 0.2932 1.2250 0.106 Uiso 1 1 calc R
C26 C 0.3842(4) 0.3957(3) 0.6292(6) 0.0229(19) Uani 1 1 d .
C27 C 0.3565(5) 0.3681(4) 0.5600(6) 0.032(2) Uani 1 1 d .
H27 H 0.3766 0.3413 0.5650 0.038 Uiso 1 1 calc R
C28 C 0.2958(5) 0.3821(5) 0.4803(7) 0.042(3) Uani 1 1 d .
H28 H 0.2772 0.3649 0.4314 0.051 Uiso 1 1 calc R
C29 C 0.2659(6) 0.4181(5) 0.4740(8) 0.051(3) Uani 1 1 d .
C30 C 0.2951(6) 0.4483(5) 0.5456(8) 0.045(3) Uani 1 1 d .
H30 H 0.2737 0.4749 0.5386 0.054 Uiso 1 1 calc R
C31 C 0.3570(5) 0.4369(3) 0.6272(7) 0.033(2) Uani 1 1 d .
H31 H 0.3777 0.4551 0.6752 0.039 Uiso 1 1 calc R
C32 C 0.1686(7) 0.4064(6) 0.3324(10) 0.078(6) Uani 1 1 d .
H32A H 0.1283 0.4206 0.2844 0.117 Uiso 1 1 calc R
H32B H 0.1565 0.3816 0.3505 0.117 Uiso 1 1 calc R
H32C H 0.1950 0.3965 0.3156 0.117 Uiso 1 1 calc R
C33 C 0.4163(5) 0.5592(4) 0.4901(9) 0.044(3) Uani 1 1 d .
C34 C 0.3573(9) 0.5427(5) 0.4754(18) 0.101(9) Uani 1 1 d .
H34 H 0.3341 0.5184 0.4402 0.122 Uiso 1 1 calc R
C35 C 0.3355(11) 0.5650(7) 0.5165(19) 0.101(8) Uani 1 1 d .
H35 H 0.2943 0.5575 0.5033 0.121 Uiso 1 1 calc R
C36 C 0.3737(11) 0.5972(5) 0.5750(15) 0.075(6) Uani 1 1 d .
C37 C 0.4348(9) 0.6130(6) 0.5956(12) 0.071(5) Uani 1 1 d .
H37 H 0.4604 0.6352 0.6360 0.085 Uiso 1 1 calc R
C38 C 0.4542(7) 0.5918(5) 0.5489(9) 0.053(4) Uani 1 1 d .
H38 H 0.4938 0.6007 0.5591 0.063 Uiso 1 1 calc R
C39 C 0.3931(13) 0.6445(8) 0.6891(14) 0.094(6) Uani 1 1 d .
H39A H 0.3695 0.6548 0.7098 0.141 Uiso 1 1 calc R
H39B H 0.4066 0.6694 0.6729 0.141 Uiso 1 1 calc R
H39C H 0.4323 0.6282 0.7339 0.141 Uiso 1 1 calc R
C40 C 0.5843(5) 0.5219(3) 0.3887(6) 0.0229(19) Uani 1 1 d .
C41 C 0.5268(5) 0.4984(4) 0.3242(7) 0.039(2) Uani 1 1 d .
H41 H 0.4863 0.5019 0.3154 0.047 Uiso 1 1 calc R
C42 C 0.5315(6) 0.4696(5) 0.2733(7) 0.045(3) Uani 1 1 d .
H42 H 0.4939 0.4530 0.2312 0.054 Uiso 1 1 calc R
C43 C 0.5902(7) 0.4650(5) 0.2835(8) 0.048(3) Uani 1 1 d .
C44 C 0.6467(6) 0.4894(5) 0.3467(7) 0.046(3) Uani 1 1 d .
H44 H 0.6866 0.4866 0.3541 0.055 Uiso 1 1 calc R
C45 C 0.6433(5) 0.5178(4) 0.3987(6) 0.030(2) Uani 1 1 d .
H45 H 0.6810 0.5343 0.4407 0.036 Uiso 1 1 calc R
C46 C 0.6498(8) 0.4268(6) 0.2454(10) 0.066(4) Uani 1 1 d .
H46A H 0.6418 0.4058 0.2035 0.098 Uiso 1 1 calc R
H46B H 0.6816 0.4147 0.3022 0.098 Uiso 1 1 calc R
H46C H 0.6678 0.4536 0.2407 0.098 Uiso 1 1 calc R
C47 C 0.8713(4) 0.4661(3) 0.6984(6) 0.0224(18) Uani 1 1 d .
C48 C 0.8528(5) 0.5098(3) 0.6817(7) 0.031(2) Uani 1 1 d .
H48 H 0.8539 0.5266 0.7219 0.038 Uiso 1 1 calc R
C49 C 0.8329(6) 0.5290(4) 0.6067(8) 0.039(3) Uani 1 1 d .
H49 H 0.8193 0.5585 0.5949 0.047 Uiso 1 1 calc R
C50 C 0.8334(5) 0.5035(4) 0.5475(6) 0.031(2) Uani 1 1 d .
C51 C 0.8532(5) 0.4597(4) 0.5628(7) 0.033(2) Uani 1 1 d .
H51 H 0.8540 0.4435 0.5235 0.040 Uiso 1 1 calc R
C52 C 0.8718(5) 0.4404(4) 0.6386(7) 0.032(2) Uani 1 1 d .
H52 H 0.8846 0.4109 0.6502 0.038 Uiso 1 1 calc R
C53 C 0.8242(8) 0.5038(8) 0.4196(9) 0.083(6) Uani 1 1 d .
H53A H 0.8108 0.5223 0.3719 0.124 Uiso 1 1 calc R
H53B H 0.7968 0.4776 0.3984 0.124 Uiso 1 1 calc R
H53C H 0.8708 0.4957 0.4515 0.124 Uiso 1 1 calc R
C54 C 0.9231(5) 0.3791(5) 0.9964(8) 0.048(3) Uani 1 1 d .
C55 C 0.9585(6) 0.4171(7) 1.0216(9) 0.071(5) Uani 1 1 d .
H55 H 0.9671 0.4306 0.9871 0.086 Uiso 1 1 calc R
C56 C 0.9817(8) 0.4357(8) 1.0992(12) 0.087(6) Uani 1 1 d .
H56 H 1.0043 0.4627 1.1159 0.105 Uiso 1 1 calc R
C57 C 0.9716(7) 0.4149(6) 1.1520(10) 0.079(6) Uani 1 1 d .
C58 C 0.9372(9) 0.3726(5) 1.1255(10) 0.065(4) Uani 1 1 d .
H58 H 0.9309 0.3574 1.1608 0.078 Uiso 1 1 calc R
C59 C 0.9139(7) 0.3552(5) 1.0462(9) 0.054(3) Uani 1 1 d .
H59 H 0.8926 0.3278 1.0279 0.065 Uiso 1 1 calc R
C60 C 0.9907(16) 0.4130(8) 1.2833(13) 0.122(10) Uani 1 1 d .
H60A H 1.0112 0.4305 1.3345 0.183 Uiso 1 1 calc R
H60B H 1.0122 0.3846 1.2985 0.183 Uiso 1 1 calc R
H60C H 0.9436 0.4093 1.2556 0.183 Uiso 1 1 calc R
C61 C 0.1195(5) 0.6467(4) 0.4339(7) 0.028(2) Uani 1 1 d .
C62 C 0.1176(4) 0.6205(3) 0.3751(6) 0.0232(18) Uani 1 1 d .
C63 C 0.1666(4) 0.6281(3) 0.3643(6) 0.0219(18) Uani 1 1 d .
H63 H 0.1668 0.6105 0.3260 0.026 Uiso 1 1 calc R
C64 C 0.2151(4) 0.6613(3) 0.4094(5) 0.0210(18) Uani 1 1 d .
C65 C 0.2687(4) 0.6671(3) 0.4019(5) 0.0172(16) Uani 1 1 d .
C66 C 0.2697(4) 0.6403(3) 0.3429(6) 0.0209(18) Uani 1 1 d .
H66 H 0.2348 0.6203 0.3078 0.025 Uiso 1 1 calc R
C67 C 0.3210(4) 0.6437(3) 0.3374(6) 0.0235(19) Uani 1 1 d .
C68 C 0.3745(4) 0.6732(3) 0.3905(5) 0.0186(17) Uani 1 1 d .
C69 C 0.3738(4) 0.6996(3) 0.4470(5) 0.0161(16) Uani 1 1 d .
H69 H 0.4091 0.7193 0.4823 0.019 Uiso 1 1 calc R
C70 C 0.3205(4) 0.6974(3) 0.4526(5) 0.0184(17) Uani 1 1 d .
C71 C 0.3199(4) 0.7265(3) 0.5114(5) 0.0203(17) Uani 1 1 d .
C72 C 0.3712(5) 0.7571(3) 0.5648(6) 0.0218(18) Uani 1 1 d .
H72 H 0.4074 0.7588 0.5636 0.026 Uiso 1 1 calc R
C73 C 0.3700(4) 0.7848(3) 0.6187(5) 0.0230(18) Uani 1 1 d .
C74 C 0.3131(6) 0.7843(4) 0.6162(7) 0.035(3) Uani 1 1 d .
C75 C 0.2629(6) 0.7546(4) 0.5661(8) 0.043(3) Uani 1 1 d .
H75 H 0.2254 0.7548 0.5647 0.051 Uiso 1 1 calc R
C76 C 0.2664(5) 0.7236(3) 0.5165(6) 0.0240(19) Uani 1 1 d .
C77 C 0.2150(4) 0.6889(3) 0.4682(6) 0.0206(18) Uani 1 1 d .
C78 C 0.1661(5) 0.6799(3) 0.4792(6) 0.028(2) Uani 1 1 d .
H78 H 0.1653 0.6969 0.5179 0.034 Uiso 1 1 calc R
C79 C 0.0652(5) 0.6732(3) 0.5183(7) 0.029(2) Uani 1 1 d .
C80 C 0.1014(6) 0.6640(5) 0.6049(8) 0.050(3) Uani 1 1 d .
H80 H 0.1281 0.6387 0.6281 0.060 Uiso 1 1 calc R
C81 C 0.0982(8) 0.6924(7) 0.6572(8) 0.072(5) Uani 1 1 d .
H81 H 0.1252 0.6873 0.7162 0.086 Uiso 1 1 calc R
C82 C 0.0555(5) 0.7280(4) 0.6225(7) 0.036(2) Uani 1 1 d .
C83 C 0.0167(8) 0.7380(4) 0.5372(8) 0.052(3) Uani 1 1 d .
H83 H -0.0126 0.7620 0.5141 0.062 Uiso 1 1 calc R
C84 C 0.0230(8) 0.7100(4) 0.4847(8) 0.047(3) Uani 1 1 d .
H84 H -0.0017 0.7164 0.4264 0.057 Uiso 1 1 calc R
C85 C 0.0035(8) 0.7852(6) 0.6455(9) 0.060(4) Uani 1 1 d .
H85A H 0.0055 0.7991 0.6907 0.090 Uiso 1 1 calc R
H85B H -0.0407 0.7729 0.6037 0.090 Uiso 1 1 calc R
H85C H 0.0124 0.8068 0.6182 0.090 Uiso 1 1 calc R
C86 C 0.0705(4) 0.5581(3) 0.2467(6) 0.0228(18) Uani 1 1 d .
C87 C 0.1193(5) 0.5265(4) 0.2756(8) 0.042(3) Uani 1 1 d .
H87 H 0.1445 0.5168 0.3324 0.050 Uiso 1 1 calc R
C88 C 0.1316(6) 0.5089(5) 0.2225(9) 0.052(3) Uani 1 1 d .
H88 H 0.1676 0.4896 0.2448 0.062 Uiso 1 1 calc R
C89 C 0.0916(8) 0.5195(5) 0.1384(11) 0.055(4) Uani 1 1 d .
C90 C 0.0405(7) 0.5535(5) 0.1051(8) 0.055(4) Uani 1 1 d .
H90 H 0.0144 0.5627 0.0480 0.066 Uiso 1 1 calc R
C91 C 0.0322(6) 0.5722(4) 0.1641(8) 0.037(2) Uani 1 1 d .
H91 H 0.0002 0.5943 0.1456 0.045 Uiso 1 1 calc R
C92 C 0.0601(15) 0.5045(8) -0.0018(14) 0.108(9) Uani 1 1 d .
H92A H 0.0769 0.4876 -0.0259 0.163 Uiso 1 1 calc R
H92B H 0.0580 0.5352 -0.0157 0.163 Uiso 1 1 calc R
H92C H 0.0157 0.4943 -0.0254 0.163 Uiso 1 1 calc R
C93 C 0.2509(4) 0.6282(3) 0.1620(6) 0.0212(18) Uani 1 1 d .
C94 C 0.2572(5) 0.6631(4) 0.1241(6) 0.036(2) Uani 1 1 d .
H94 H 0.2988 0.6770 0.1529 0.044 Uiso 1 1 calc R
C95 C 0.2030(6) 0.6784(4) 0.0436(7) 0.040(3) Uani 1 1 d .
H95 H 0.2071 0.7032 0.0194 0.048 Uiso 1 1 calc R
C96 C 0.1430(6) 0.6558(4) 0.0007(7) 0.043(3) Uani 1 1 d .
C97 C 0.1345(5) 0.6220(5) 0.0383(8) 0.051(3) Uani 1 1 d .
H97 H 0.0922 0.6090 0.0098 0.062 Uiso 1 1 calc R
C98 C 0.1879(6) 0.6069(4) 0.1178(8) 0.041(3) Uani 1 1 d .
C99 C 0.0898(8) 0.7037(5) -0.1198(10) 0.075(5) Uani 1 1 d .
H99A H 0.0469 0.7085 -0.1751 0.112 Uiso 1 1 calc R
H99B H 0.1233 0.6979 -0.1272 0.112 Uiso 1 1 calc R
H99C H 0.1024 0.7295 -0.0846 0.112 Uiso 1 1 calc R
C100 C 0.5054(5) 0.7062(3) 0.4711(6) 0.026(2) Uani 1 1 d .
C101 C 0.5048(5) 0.7525(3) 0.4775(7) 0.031(2) Uani 1 1 d .
H101 H 0.4669 0.7683 0.4340 0.038 Uiso 1 1 calc R
C102 C 0.5596(6) 0.7749(4) 0.5474(7) 0.035(2) Uani 1 1 d .
H102 H 0.5587 0.8055 0.5515 0.042 Uiso 1 1 calc R
C103 C 0.6176(5) 0.7501(4) 0.6129(6) 0.031(2) Uani 1 1 d .
C104 C 0.6183(5) 0.7041(3) 0.6046(7) 0.029(2) Uani 1 1 d .
H104 H 0.6571 0.6884 0.6463 0.035 Uiso 1 1 calc R
C105 C 0.5632(5) 0.6818(3) 0.5366(6) 0.0261(19) Uani 1 1 d .
H105 H 0.5638 0.6512 0.5335 0.031 Uiso 1 1 calc R
C106 C 0.7332(6) 0.7521(5) 0.7330(9) 0.047(3) Uani 1 1 d .
H10A H 0.7665 0.7721 0.7770 0.071 Uiso 1 1 calc R
H10B H 0.7467 0.7424 0.6994 0.071 Uiso 1 1 calc R
H10C H 0.7293 0.7270 0.7592 0.071 Uiso 1 1 calc R
C107 C 0.5060(5) 0.7800(3) 0.7449(6) 0.027(2) Uani 1 1 d .
C108 C 0.5025(6) 0.7464(4) 0.7940(7) 0.039(3) Uani 1 1 d .
H108 H 0.4665 0.7459 0.7955 0.047 Uiso 1 1 calc R
C109 C 0.5534(6) 0.7147(4) 0.8390(8) 0.041(3) Uani 1 1 d .
H109 H 0.5518 0.6941 0.8726 0.049 Uiso 1 1 calc R
C110 C 0.6054(6) 0.7129(4) 0.8356(7) 0.037(2) Uani 1 1 d .
C111 C 0.6089(5) 0.7454(4) 0.7876(7) 0.037(2) Uani 1 1 d .
H111 H 0.6442 0.7449 0.7847 0.044 Uiso 1 1 calc R
C112 C 0.5599(5) 0.7781(4) 0.7446(7) 0.038(2) Uani 1 1 d .
H112 H 0.5639 0.7996 0.7144 0.046 Uiso 1 1 calc R
C113 C 0.7063(7) 0.6769(4) 0.8794(9) 0.050(3) Uani 1 1 d .
H11A H 0.7341 0.6522 0.9135 0.074 Uiso 1 1 calc R
H11B H 0.7324 0.7036 0.9027 0.074 Uiso 1 1 calc R
H11C H 0.6897 0.6731 0.8211 0.074 Uiso 1 1 calc R
C119 C 0.2155(7) 0.8773(3) 0.5560(8) 0.083(5) Uiso 1 1 d G
H119 H 0.2505 0.8877 0.5567 0.100 Uiso 1 1 calc R
C115 C 0.2274(4) 0.8433(3) 0.6112(7) 0.064(5) Uani 1 1 d G
C114 C 0.1752(4) 0.8278(2) 0.6103(6) 0.042(3) Uani 1 1 d G
H114 H 0.1831 0.8051 0.6472 0.051 Uiso 1 1 calc R
C118 C 0.1111(4) 0.8462(3) 0.5541(7) 0.067(4) Uani 1 1 d G
H118 H 0.0762 0.8358 0.5534 0.080 Uiso 1 1 calc R
C116 C 0.0993(6) 0.8802(3) 0.4989(6) 0.118(11) Uani 1 1 d G
C117 C 0.1515(8) 0.8957(3) 0.4998(7) 0.153(17) Uani 1 1 d G
H117 H 0.1436 0.9185 0.4629 0.184 Uiso 1 1 calc R
O12 O 0.0232(18) 0.8983(6) 0.4408(9) 0.239(19) Uani 1 1 d D
C120 C -0.032(8) 0.888(7) 0.443(16) 0.79(19) Uiso 1 1 d D
H12A H -0.0697 0.9072 0.4024 1.183 Uiso 1 1 calc R
H12B H -0.0178 0.8936 0.4996 1.183 Uiso 1 1 calc R
H12C H -0.0450 0.8581 0.4271 1.183 Uiso 1 1 calc R
CS1 C 0.2868(15) 0.5475(9) 0.6915(19) 0.071(8) Uiso 0.50 1 d PD
CS3 C 0.299(2) 0.5515(15) 0.778(2) 0.089(11) Uiso 0.50 1 d PD
CS2 C 0.3490(16) 0.5263(13) 0.715(2) 0.083(10) Uiso 0.50 1 d PD
OS1 O 0.238(2) 0.5611(15) 0.623(2) 0.148(15) Uiso 0.50 1 d PD
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F2 Sb1 F5 90.0 . .
F2 Sb1 F3 90.0 . .
F5 Sb1 F3 90.0 . .
F2 Sb1 F6 90.0 . .
F5 Sb1 F6 180.0 . .
F3 Sb1 F6 90.0 . .
F2 Sb1 F4 90.0 . .
F5 Sb1 F4 90.0 . .
F3 Sb1 F4 180.0 . .
F6 Sb1 F4 90.0 . .
F2 Sb1 F1 180.0(5) . .
F5 Sb1 F1 90.0 . .
F3 Sb1 F1 90.0 . .
F6 Sb1 F1 90.0 . .
F4 Sb1 F1 90.0 . .
F7 Sb2 F10 90.0 . .
F7 Sb2 F12 90.0 . .
F10 Sb2 F12 90.0 . .
F7 Sb2 F9 90.0 . .
F10 Sb2 F9 180.00(18) . .
F12 Sb2 F9 90.0 . .
F7 Sb2 F11 90.0 . .
F10 Sb2 F11 90.0 . .
F12 Sb2 F11 180.0 . .
F9 Sb2 F11 90.0 . .
F7 Sb2 F8 180.0(7) . .
F10 Sb2 F8 90.0 . .
F12 Sb2 F8 90.0 . .
F9 Sb2 F8 90.0 . .
F11 Sb2 F8 90.0 . .
S4 Ag1 S10 131.51(8) . .
S4 Ag1 S3 81.82(7) . .
S10 Ag1 S3 117.59(8) . .
S4 Ag1 S2 104.22(7) . 2_564
S10 Ag1 S2 86.44(7) . 2_564
S3 Ag1 S2 142.45(9) . 2_564
S11 Ag2 S7 113.13(8) . 4_565
S11 Ag2 S5 128.08(8) . 3_455
S7 Ag2 S5 96.19(8) 4_565 3_455
S11 Ag2 S6 145.45(10) . 3_455
S7 Ag2 S6 86.73(8) 4_565 3_455
S5 Ag2 S6 73.60(8) 3_455 3_455
S11 Ag2 S12 75.93(8) . .
S7 Ag2 S12 155.22(14) 4_565 .
S5 Ag2 S12 95.14(12) 3_455 .
S6 Ag2 S12 75.46(10) 3_455 .
C1 S1 C19 103.7(4) . .
C2 S2 C26 105.7(4) . .
C2 S2 Ag1 110.6(3) . 2_565
C26 S2 Ag1 118.0(3) . 2_565
C7 S3 C33 101.2(5) . .
C7 S3 Ag1 103.8(3) . .
C33 S3 Ag1 108.1(4) . .
C40 S4 C8 100.8(4) . .
C40 S4 Ag1 106.8(3) . .
C8 S4 Ag1 105.0(3) . .
C47 S5 C13 103.5(4) . .
C47 S5 Ag2 110.7(3) . 3_545
C13 S5 Ag2 99.4(3) . 3_545
C14 S6 C54 101.5(5) . .
C14 S6 Ag2 96.2(3) . 3_545
C54 S6 Ag2 129.4(3) . 3_545
C79 S7 C61 107.1(5) . .
C79 S7 Ag2 107.0(4) . 4_464
C61 S7 Ag2 107.3(4) . 4_464
C62 S8 C86 103.2(4) . .
C93 S9 C67 101.9(4) . .
C100 S10 C68 105.3(4) . .
C100 S10 Ag1 112.1(3) . .
C68 S10 Ag1 106.2(3) . .
C107 S11 C73 100.9(5) . .
C107 S11 Ag2 105.5(3) . .
C73 S11 Ag2 111.8(3) . .
C115 S12 C74 103.2(5) . .
C115 S12 Ag2 134.9(4) . .
C74 S12 Ag2 105.4(3) . .
C25 O1 C22 119.7(12) . .
C32 O2 C29 114.7(13) . .
C36 O3 C39 119.9(18) . .
C43 O4 C46 118.1(12) . .
C50 O5 C53 113.8(10) . .
C57 O6 C60 118.7(19) . .
C82 O7 C85 113.8(9) . .
C92 O8 C89 123.0(17) . .
C99 O9 C96 117.6(10) . .
C103 O10 C106 116.3(9) . .
C110 O11 C113 117.7(10) . .
C18 C1 C2 119.8(7) . .
C18 C1 S1 121.9(7) . .
C2 C1 S1 118.4(6) . .
C3 C2 C1 119.8(7) . .
C3 C2 S2 123.4(7) . .
C1 C2 S2 116.6(6) . .
C2 C3 C4 121.8(8) . .
C3 C4 C17 118.6(8) . .
C3 C4 C5 121.8(8) . .
C17 C4 C5 119.5(7) . .
C6 C5 C10 117.5(8) . .
C6 C5 C4 123.0(8) . .
C10 C5 C4 119.5(8) . .
C7 C6 C5 123.3(8) . .
C6 C7 C8 119.5(8) . .
C6 C7 S3 117.8(7) . .
C8 C7 S3 122.7(7) . .
C9 C8 C7 118.9(8) . .
C9 C8 S4 116.6(7) . .
C7 C8 S4 124.4(7) . .
C8 C9 C10 121.7(8) . .
C9 C10 C5 119.1(8) . .
C9 C10 C11 120.5(7) . .
C5 C10 C11 120.5(8) . .
C16 C11 C12 117.9(8) . .
C16 C11 C10 120.0(7) . .
C12 C11 C10 122.0(8) . .
C13 C12 C11 122.7(8) . .
C12 C13 C14 118.6(8) . .
C12 C13 S5 122.2(7) . .
C14 C13 S5 119.1(6) . .
C15 C14 C13 120.4(8) . .
C15 C14 S6 116.7(7) . .
C13 C14 S6 122.9(6) . .
C14 C15 C16 120.5(9) . .
C15 C16 C11 119.6(8) . .
C15 C16 C17 120.9(8) . .
C11 C16 C17 119.6(8) . .
C18 C17 C4 119.1(7) . .
C18 C17 C16 120.3(8) . .
C4 C17 C16 120.6(8) . .
C1 C18 C17 120.8(8) . .
C24 C19 C20 119.2(9) . .
C24 C19 S1 119.5(8) . .
C20 C19 S1 121.0(8) . .
C21 C20 C19 118.6(10) . .
C22 C21 C20 120.7(10) . .
C21 C22 O1 116.7(11) . .
C21 C22 C23 122.2(10) . .
O1 C22 C23 121.1(11) . .
C24 C23 C22 116.8(10) . .
C23 C24 C19 122.1(10) . .
C27 C26 C31 125.0(9) . .
C27 C26 S2 116.9(7) . .
C31 C26 S2 117.9(8) . .
C26 C27 C28 117.2(10) . .
C29 C28 C27 121.7(12) . .
C28 C29 O2 127.0(13) . .
C28 C29 C30 121.8(11) . .
O2 C29 C30 111.0(13) . .
C31 C30 C29 119.4(12) . .
C26 C31 C30 114.7(11) . .
C38 C33 C34 121.2(14) . .
C38 C33 S3 121.6(8) . .
C34 C33 S3 117.2(13) . .
C35 C34 C33 117.0(18) . .
C36 C35 C34 120.7(15) . .
C35 C36 C37 124.2(15) . .
C35 C36 O3 117.4(16) . .
C37 C36 O3 118(2) . .
C36 C37 C38 114.3(19) . .
C33 C38 C37 122.2(14) . .
C45 C40 C41 120.3(9) . .
C45 C40 S4 117.8(8) . .
C41 C40 S4 121.9(7) . .
C42 C41 C40 118.2(10) . .
C43 C42 C41 121.8(11) . .
O4 C43 C42 116.7(13) . .
O4 C43 C44 124.0(12) . .
C42 C43 C44 119.3(12) . .
C45 C44 C43 119.7(11) . .
C40 C45 C44 120.6(10) . .
C48 C47 C52 120.2(9) . .
C48 C47 S5 123.6(7) . .
C52 C47 S5 116.2(7) . .
C49 C48 C47 120.8(10) . .
C48 C49 C50 118.9(11) . .
C51 C50 O5 124.9(10) . .
C51 C50 C49 122.1(9) . .
O5 C50 C49 112.9(10) . .
C50 C51 C52 118.1(10) . .
C51 C52 C47 119.8(10) . .
C55 C54 C59 124.2(15) . .
C55 C54 S6 119.6(10) . .
C59 C54 S6 116.1(11) . .
C54 C55 C56 119.0(15) . .
C57 C56 C55 120.6(19) . .
O6 C57 C56 117.5(19) . .
O6 C57 C58 123.5(19) . .
C56 C57 C58 118.9(18) . .
C59 C58 C57 118.8(15) . .
C54 C59 C58 118.3(15) . .
C78 C61 C62 122.4(8) . .
C78 C61 S7 122.5(7) . .
C62 C61 S7 115.1(7) . .
C61 C62 C63 117.5(8) . .
C61 C62 S8 120.5(7) . .
C63 C62 S8 122.0(7) . .
C64 C63 C62 122.0(8) . .
C63 C64 C77 119.6(8) . .
C63 C64 C65 121.6(8) . .
C77 C64 C65 118.8(8) . .
C70 C65 C66 118.3(7) . .
C70 C65 C64 121.6(8) . .
C66 C65 C64 120.0(8) . .
C67 C66 C65 121.2(8) . .
C66 C67 C68 120.5(8) . .
C66 C67 S9 118.2(7) . .
C68 C67 S9 121.2(6) . .
C69 C68 C67 118.8(7) . .
C69 C68 S10 122.0(6) . .
C67 C68 S10 119.1(6) . .
C68 C69 C70 121.7(8) . .
C65 C70 C69 119.4(8) . .
C65 C70 C71 119.8(7) . .
C69 C70 C71 120.8(8) . .
C72 C71 C76 117.7(8) . .
C72 C71 C70 122.3(8) . .
C76 C71 C70 120.0(8) . .
C73 C72 C71 122.2(8) . .
C72 C73 C74 118.8(9) . .
C72 C73 S11 116.7(7) . .
C74 C73 S11 124.4(7) . .
C75 C74 C73 120.3(9) . .
C75 C74 S12 119.5(7) . .
C73 C74 S12 120.2(7) . .
C74 C75 C76 121.3(9) . .
C75 C76 C71 119.1(9) . .
C75 C76 C77 121.3(8) . .
C71 C76 C77 119.6(8) . .
C78 C77 C64 117.3(8) . .
C78 C77 C76 122.8(8) . .
C64 C77 C76 119.8(7) . .
C61 C78 C77 121.1(8) . .
C80 C79 C84 118.4(9) . .
C80 C79 S7 119.7(9) . .
C84 C79 S7 120.4(8) . .
C79 C80 C81 120.0(12) . .
C82 C81 C80 120.5(12) . .
C83 C82 O7 125.7(12) . .
C83 C82 C81 122.1(11) . .
O7 C82 C81 112.1(10) . .
C82 C83 C84 117.0(14) . .
C79 C84 C83 121.8(11) . .
C91 C86 C87 120.4(9) . .
C91 C86 S8 119.9(8) . .
C87 C86 S8 119.7(8) . .
C86 C87 C88 121.5(12) . .
C89 C88 C87 120.0(13) . .
C88 C89 O8 118.6(14) . .
C88 C89 C90 120.4(11) . .
O8 C89 C90 120.9(15) . .
C91 C90 C89 116.9(12) . .
C86 C91 C90 120.4(12) . .
C94 C93 C98 119.2(9) . .
C94 C93 S9 122.7(7) . .
C98 C93 S9 118.1(8) . .
C93 C94 C95 121.6(10) . .
C96 C95 C94 117.9(11) . .
C97 C96 C95 121.7(10) . .
C97 C96 O9 114.9(10) . .
C95 C96 O9 123.3(11) . .
C96 C97 C98 120.3(10) . .
C97 C98 C93 119.2(10) . .
C101 C100 C105 119.9(9) . .
C101 C100 S10 121.0(8) . .
C105 C100 S10 118.9(7) . .
C102 C101 C100 121.2(10) . .
C101 C102 C103 118.6(10) . .
O10 C103 C104 124.9(10) . .
O10 C103 C102 115.5(10) . .
C104 C103 C102 119.6(9) . .
C105 C104 C103 121.7(9) . .
C104 C105 C100 118.9(9) . .
C112 C107 C108 116.7(10) . .
C112 C107 S11 123.5(9) . .
C108 C107 S11 119.7(7) . .
C109 C108 C107 119.7(10) . .
C110 C109 C108 122.2(11) . .
O11 C110 C109 116.0(10) . .
O11 C110 C111 125.7(10) . .
C109 C110 C111 118.2(11) . .
C112 C111 C110 120.4(10) . .
C107 C112 C111 122.6(11) . .
C115 C119 C117 120.0 . .
C114 C115 C119 120.0 . .
C114 C115 S12 120.7(6) . .
C119 C115 S12 119.2(6) . .
C118 C114 C115 120.0 . .
C114 C118 C116 120.0 . .
C117 C116 C118 120.0 . .
C117 C116 O12 126.8(15) . .
C118 C116 O12 113.1(16) . .
C116 C117 C119 120.0 . .
C120 O12 C116 131(9) . .
OS1 CS1 CS2 131(3) . .
OS1 CS1 CS3 125(2) . .
CS2 CS1 CS3 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F2 1.8600 .
Sb1 F5 1.8600 .
Sb1 F3 1.8600 .
Sb1 F6 1.8600 .
Sb1 F4 1.8600 .
Sb1 F1 1.8601 .
Sb2 F7 1.8599 .
Sb2 F10 1.8600 .
Sb2 F12 1.8600 .
Sb2 F9 1.8600 .
Sb2 F11 1.8600 .
Sb2 F8 1.8601 .
Ag1 S4 2.570(2) .
Ag1 S10 2.588(2) .
Ag1 S3 2.619(3) .
Ag1 S2 2.635(2) 2_564
Ag2 S11 2.548(3) .
Ag2 S7 2.613(3) 4_565
Ag2 S5 2.623(2) 3_455
Ag2 S6 2.817(3) 3_455
Ag2 S12 2.838(3) .
S1 C1 1.782(8) .
S1 C19 1.785(9) .
S2 C2 1.776(8) .
S2 C26 1.781(9) .
S2 Ag1 2.635(2) 2_565
S3 C7 1.805(9) .
S3 C33 1.808(14) .
S4 C40 1.777(9) .
S4 C8 1.788(10) .
S5 C47 1.779(9) .
S5 C13 1.795(8) .
S5 Ag2 2.623(2) 3_545
S6 C14 1.790(9) .
S6 C54 1.807(16) .
S6 Ag2 2.817(3) 3_545
S7 C79 1.760(9) .
S7 C61 1.790(8) .
S7 Ag2 2.613(3) 4_464
S8 C62 1.763(9) .
S8 C86 1.772(9) .
S9 C93 1.788(9) .
S9 C67 1.802(9) .
S10 C100 1.763(9) .
S10 C68 1.780(8) .
S11 C107 1.744(10) .
S11 C73 1.785(10) .
S12 C115 1.731(11) .
S12 C74 1.795(10) .
O1 C25 1.390(19) .
O1 C22 1.398(13) .
O2 C32 1.36(2) .
O2 C29 1.420(15) .
O3 C36 1.41(2) .
O3 C39 1.42(3) .
O4 C43 1.349(16) .
O4 C46 1.406(18) .
O5 C50 1.397(12) .
O5 C53 1.461(19) .
O6 C57 1.35(2) .
O6 C60 1.36(3) .
O7 C82 1.366(13) .
O7 C85 1.475(18) .
O8 C92 1.37(3) .
O8 C89 1.367(16) .
O9 C99 1.384(18) .
O9 C96 1.383(14) .
O10 C103 1.347(13) .
O10 C106 1.429(15) .
O11 C110 1.356(15) .
O11 C113 1.429(16) .
C1 C18 1.392(13) .
C1 C2 1.406(13) .
C2 C3 1.365(13) .
C3 C4 1.408(12) .
C4 C17 1.418(13) .
C4 C5 1.445(13) .
C5 C6 1.396(13) .
C5 C10 1.427(11) .
C6 C7 1.374(13) .
C7 C8 1.412(13) .
C8 C9 1.384(13) .
C9 C10 1.415(12) .
C10 C11 1.447(12) .
C11 C16 1.403(13) .
C11 C12 1.415(12) .
C12 C13 1.357(13) .
C13 C14 1.406(13) .
C14 C15 1.382(13) .
C15 C16 1.404(13) .
C16 C17 1.455(12) .
C17 C18 1.406(13) .
C19 C24 1.389(15) .
C19 C20 1.420(15) .
C20 C21 1.372(15) .
C21 C22 1.341(19) .
C22 C23 1.426(19) .
C23 C24 1.358(16) .
C26 C27 1.368(15) .
C26 C31 1.411(14) .
C27 C28 1.420(15) .
C28 C29 1.29(2) .
C29 C30 1.44(2) .
C30 C31 1.426(15) .
C33 C38 1.37(2) .
C33 C34 1.420(16) .
C34 C35 1.41(3) .
C35 C36 1.35(3) .
C36 C37 1.41(3) .
C37 C38 1.44(2) .
C40 C45 1.382(13) .
C40 C41 1.394(15) .
C41 C42 1.392(18) .
C42 C43 1.374(18) .
C43 C44 1.39(2) .
C44 C45 1.384(17) .
C47 C48 1.371(14) .
C47 C52 1.422(13) .
C48 C49 1.366(16) .
C49 C50 1.408(17) .
C50 C51 1.384(16) .
C51 C52 1.389(14) .
C54 C55 1.35(2) .
C54 C59 1.352(17) .
C55 C56 1.38(3) .
C56 C57 1.37(3) .
C57 C58 1.45(3) .
C58 C59 1.39(2) .
C61 C78 1.374(14) .
C61 C62 1.383(14) .
C62 C63 1.400(12) .
C63 C64 1.396(13) .
C64 C77 1.432(12) .
C64 C65 1.461(12) .
C65 C70 1.389(12) .
C65 C66 1.434(12) .
C66 C67 1.373(13) .
C67 C68 1.401(13) .
C68 C69 1.385(12) .
C69 C70 1.420(11) .
C70 C71 1.467(12) .
C71 C72 1.399(13) .
C71 C76 1.419(12) .
C72 C73 1.371(13) .
C73 C74 1.407(13) .
C74 C75 1.356(15) .
C75 C76 1.400(14) .
C76 C77 1.470(13) .
C77 C78 1.410(12) .
C79 C80 1.380(17) .
C79 C84 1.390(18) .
C80 C81 1.387(19) .
C81 C82 1.37(2) .
C82 C83 1.359(18) .
C83 C84 1.423(16) .
C86 C91 1.352(16) .
C86 C87 1.374(15) .
C87 C88 1.376(18) .
C88 C89 1.34(2) .
C89 C90 1.45(2) .
C90 C91 1.425(17) .
C93 C94 1.359(15) .
C93 C98 1.409(14) .
C94 C95 1.385(16) .
C95 C96 1.375(17) .
C96 C97 1.357(19) .
C97 C98 1.367(18) .
C100 C101 1.405(15) .
C100 C105 1.418(14) .
C101 C102 1.382(16) .
C102 C103 1.424(16) .
C103 C104 1.402(15) .
C104 C105 1.370(15) .
C107 C112 1.369(14) .
C107 C108 1.445(15) .
C108 C109 1.395(17) .
C109 C110 1.360(16) .
C110 C111 1.405(17) .
C111 C112 1.388(18) .
C119 C115 1.3900 .
C119 C117 1.3900 .
C115 C114 1.3900 .
C114 C118 1.3900 .
C118 C116 1.3900 .
C116 C117 1.3900 .
C116 O12 1.60(3) .
O12 C120 1.45(4) .
CS1 OS1 1.20(3) .
CS1 CS2 1.48(3) .
CS1 CS3 1.55(3) .
