#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:19:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180500 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216937.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_7216937
loop_
_publ_author_name
'Apel, Sylke'
'Nitsche, Silke'
'Beketov, Kayrat'
'Seichter, Wilhelm'
'Seidel, J.'
'Weber, Edwin'
_publ_section_title
;
 4,4′-(Fluorene-9,9-diyl)diphenol: a new versatile building block
 for clathrate type and macrocyclic host--guest inclusion
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1212
_journal_paper_doi               10.1039/b008451o
_journal_year                    2001
_chemical_formula_sum            'C78 H80 O12 S4'
_chemical_formula_weight         1337.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.475(2)
_cell_length_b                   13.591(2)
_cell_length_c                   26.899(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3411.3(10)
_computing_cell_refinement       nonius
_computing_data_collection       nonius
_computing_data_reduction        helena
_computing_molecular_graphics    platon
_computing_publication_material  platon
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'enraf nonius cad4 diffractometer'
_diffrn_measurement_method       'omega 2theat-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7211
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_obs          0.1260
_refine_ls_shift/esd_max         -0.076
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1884P)²+7.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3996
_refine_ls_wR_factor_obs         0.3329
_reflns_number_observed          3737
_reflns_number_total             6776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008451o.txt
_cod_data_source_block           dd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1884P)^2^+7.7581P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1884P)^2^+7.7581P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O2' O 0.7468(5) 0.5080(3) 0.46216(15) 0.0631(12) Uani 1 d . .
O28 O 0.4432(4) 0.9325(3) 0.3390(2) 0.0573(11) Uani 1 d . .
O32 O 0.4119(5) 0.6794(3) 0.4226(2) 0.0599(11) Uani 1 d . .
O37 O 0.8359(5) 0.7261(3) 0.3081(2) 0.0629(11) Uani 1 d . .
C1' C 0.6180(7) 0.5216(4) 0.4270(2) 0.059(2) Uani 1 d . .
H1'A H 0.5377(7) 0.5247(4) 0.4444(2) 0.071 Uiso 1 d R .
H1'B H 0.6047(7) 0.4656(4) 0.4049(2) 0.071 Uiso 1 d R .
C3' C 0.7646(7) 0.5603(4) 0.5069(2) 0.0532(14) Uani 1 d . .
C4' C 0.6688(7) 0.6286(4) 0.5196(2) 0.0581(15) Uani 1 d . .
H4'A H 0.5829(7) 0.6440(4) 0.4963(2) 0.070 Uiso 1 d R .
C5 C 0.3013(7) 1.3256(4) 0.4331(2) 0.0556(14) Uani 1 d . .
H5A H 0.3691(7) 1.2797(4) 0.4237(2) 0.067 Uiso 1 d R .
C6 C 0.1793(6) 1.3435(4) 0.4002(2) 0.0451(12) Uani 1 d . .
C7 C 0.0840(7) 1.4123(4) 0.4132(2) 0.0539(14) Uani 1 d . .
H7A H -0.0025(7) 1.4265(4) 0.3900(2) 0.065 Uiso 1 d R .
C8' C 0.8872(7) 0.5396(4) 0.5408(2) 0.0571(15) Uani 1 d . .
H8'A H 0.9531(7) 0.4914(4) 0.5323(2) 0.068 Uiso 1 d R .
C9 C 0.1535(6) 1.3001(4) 0.3465(2) 0.0507(13) Uani 1 d . .
C10 C -0.0049(7) 1.2949(4) 0.3239(3) 0.063(2) Uani 1 d . .
C11 C -0.0342(9) 1.3607(5) 0.2822(3) 0.077(2) Uani 1 d . .
C12 C -0.1765(12) 1.3682(8) 0.2580(4) 0.117(4) Uani 1 d . .
H12A H -0.1980(12) 1.4125(8) 0.2299(4) 0.141 Uiso 1 d R .
C13 C -0.2836(12) 1.3163(9) 0.2731(6) 0.135(6) Uani 1 d . .
H13A H -0.3806(12) 1.3235(9) 0.2558(6) 0.163 Uiso 1 d R .
C14 C -0.2520(9) 1.2540(7) 0.3138(5) 0.122(4) Uani 1 d . .
H14A H -0.3274(9) 1.2169(7) 0.3246(5) 0.146 Uiso 1 d R .
C15 C -0.1128(8) 1.2414(5) 0.3398(4) 0.091(3) Uani 1 d . .
H15A H -0.0913(8) 1.1970(5) 0.3678(4) 0.109 Uiso 1 d R .
C16 C 0.2065(7) 1.3765(4) 0.3118(2) 0.0560(15) Uani 1 d . .
C17 C 0.0947(9) 1.4093(5) 0.2756(3) 0.073(2) Uani 1 d . .
C18 C 0.1228(14) 1.4831(7) 0.2405(3) 0.114(4) Uani 1 d . .
H18A H 0.0472(14) 1.5075(7) 0.2150(3) 0.137 Uiso 1 d R .
C19 C 0.2612(16) 1.5176(8) 0.2450(5) 0.135(5) Uani 1 d . .
H19A H 0.2810(16) 1.5677(8) 0.2221(5) 0.161 Uiso 1 d R .
C20 C 0.3715(12) 1.4848(6) 0.2815(4) 0.099(3) Uani 1 d . .
H20A H 0.4668(12) 1.5105(6) 0.2839(4) 0.119 Uiso 1 d R .
C21 C 0.3441(9) 1.4131(5) 0.3148(3) 0.072(2) Uani 1 d . .
H21A H 0.4196(9) 1.3887(5) 0.3403(3) 0.087 Uiso 1 d R .
C22 C 0.2282(6) 1.1988(4) 0.3441(2) 0.0484(13) Uani 1 d . .
C23 C 0.2081(6) 1.1251(4) 0.3773(2) 0.0531(14) Uani 1 d . .
H23A H 0.1453(6) 1.1366(4) 0.4011(2) 0.064 Uiso 1 d R .
C24 C 0.2755(6) 1.0329(4) 0.3767(2) 0.0518(14) Uani 1 d . .
H24A H 0.2624(6) 0.9822(4) 0.4003(2) 0.062 Uiso 1 d R .
C25 C 0.3658(6) 1.0176(4) 0.3425(2) 0.0497(13) Uani 1 d . .
C26 C 0.3841(7) 1.0899(4) 0.3086(2) 0.0548(14) Uani 1 d . .
H26A H 0.4448(7) 1.0775(4) 0.2842(2) 0.066 Uiso 1 d R .
C27 C 0.3165(6) 1.1797(4) 0.3095(2) 0.0517(13) Uani 1 d . .
H27A H 0.3299(6) 1.2296(4) 0.2855(2) 0.062 Uiso 1 d R .
C29 C 0.4209(7) 0.8535(4) 0.3710(3) 0.061(2) Uani 1 d . .
H29A H 0.3250(7) 0.8294(4) 0.3610(3) 0.073 Uiso 1 d R .
H29B H 0.4320(7) 0.8751(4) 0.4055(3) 0.073 Uiso 1 d R .
C30 C 0.5267(6) 0.7729(4) 0.3659(2) 0.0518(14) Uani 1 d . .
C31 C 0.5191(6) 0.6870(4) 0.3939(2) 0.0499(13) Uani 1 d . .
C33 C 0.2831(8) 0.6353(6) 0.3962(3) 0.082(2) Uani 1 d . .
H33A H 0.2131(8) 0.6322(6) 0.4180(3) 0.098 Uiso 1 d R .
H33B H 0.2465(8) 0.6742(6) 0.3670(3) 0.098 Uiso 1 d R .
H33C H 0.3036(8) 0.5701(6) 0.3858(3) 0.098 Uiso 1 d R .
C34 C 0.6210(6) 0.6134(4) 0.3947(2) 0.0496(13) Uani 1 d . .
C35 C 0.7272(6) 0.6242(4) 0.3657(2) 0.0525(14) Uani 1 d . .
H35A H 0.7970(6) 0.5731(4) 0.3656(2) 0.063 Uiso 1 d R .
C36 C 0.7338(7) 0.7070(4) 0.3368(2) 0.0521(14) Uani 1 d . .
C39 C 0.6324(7) 0.7818(4) 0.3376(2) 0.0563(15) Uani 1 d . .
H39A H 0.6362(7) 0.8399(4) 0.3175(2) 0.068 Uiso 1 d R .
C38 C 0.9351(7) 0.6496(5) 0.3032(3) 0.071(2) Uani 1 d . .
H38A H 1.0014(7) 0.6716(5) 0.2824(3) 0.086 Uiso 1 d R .
H38B H 0.9866(7) 0.6327(5) 0.3361(3) 0.086 Uiso 1 d R .
H38C H 0.8843(7) 0.5929(5) 0.2882(3) 0.086 Uiso 1 d R .
S1 S -0.3649(5) 1.1718(4) 0.4248(2) 0.102(2) Uiso 0.542(7) d P 1
O1S1 O -0.2693(15) 1.0969(11) 0.4081(6) 0.134(5) Uiso 0.542(7) d P 1
C1S1 C -0.4313(21) 1.1242(14) 0.4701(8) 0.099(5) Uiso 0.542(7) d P 1
H1SB1 H -0.4985(21) 1.0744(14) 0.4561(8) 0.149 Uiso 0.542(7) d PR 1
H1SC1 H -0.3572(21) 1.0951(14) 0.4945(8) 0.149 Uiso 0.542(7) d PR 1
H1SD1 H -0.4800(21) 1.1738(14) 0.4861(8) 0.149 Uiso 0.542(7) d PR 1
C2S1 C -0.2558(29) 1.2584(21) 0.4526(11) 0.151(10) Uiso 0.542(7) d P 1
H2SA2 H -0.2105(29) 1.2905(21) 0.4277(11) 0.227 Uiso 0.542(7) d PR 1
H2SB2 H -0.3071(29) 1.3060(21) 0.4688(11) 0.227 Uiso 0.542(7) d PR 1
H2SC2 H -0.1843(29) 1.2274(21) 0.4773(11) 0.227 Uiso 0.542(7) d PR 1
S1' S -0.3720(8) 1.1436(5) 0.4954(3) 0.119(2) Uiso 0.458(7) d P 2
O1S' O -0.5249(23) 1.1462(16) 0.5029(8) 0.164(7) Uiso 0.458(7) d P 2
C1S' C -0.3247(46) 1.0335(36) 0.4591(18) 0.241(20) Uiso 0.458(7) d P 2
H1SB' H -0.3540(46) 0.9705(36) 0.4698(18) 0.361 Uiso 0.458(7) d PR 2
H1SC' H -0.3841(46) 1.0513(36) 0.4277(18) 0.361 Uiso 0.458(7) d PR 2
H1SD' H -0.2266(46) 1.0302(36) 0.4546(18) 0.361 Uiso 0.458(7) d PR 2
C2S' C -0.3120(27) 1.2609(19) 0.4677(10) 0.109(7) Uiso 0.458(7) d P 2
H2SA' H -0.3175(27) 1.3149(19) 0.4903(10) 0.164 Uiso 0.458(7) d PR 2
H2SB' H -0.2148(27) 1.2530(19) 0.4627(10) 0.164 Uiso 0.458(7) d PR 2
H2SC' H -0.3723(27) 1.2741(19) 0.4359(10) 0.164 Uiso 0.458(7) d PR 2
S2 S 0.0209(7) 1.1713(5) 0.5765(2) 0.109(2) Uiso 0.348(6) d P 3
S2' S 0.0288(27) 1.0610(19) 0.5621(10) 0.210(9) Uiso 0.232(4) d P 3
O1S2 O -0.1298(16) 1.1505(11) 0.5592(6) 0.148(5) Uiso 0.580(10) d P 3
C1S2 C 0.0901(22) 1.0700(15) 0.6090(9) 0.134(7) Uiso 0.580(10) d P 3
H1SB H 0.0565(22) 1.0666(15) 0.6406(9) 0.201 Uiso 0.580(10) d PR 3
H1SC H 0.0600(22) 1.0123(15) 0.5894(9) 0.201 Uiso 0.580(10) d PR 3
H1SD H 0.1929(22) 1.0738(15) 0.6151(9) 0.201 Uiso 0.580(10) d PR 3
C2S2 C 0.0864(10) 1.1688(7) 0.5224(3) 0.192(4) Uiso 0.580(10) d P 3
H2SA H 0.0509(10) 1.2249(7) 0.5024(3) 0.288 Uiso 0.580(10) d PR 3
H2SB H 0.1892(10) 1.1711(7) 0.5298(3) 0.288 Uiso 0.580(10) d PR 3
H2SC H 0.0563(10) 1.1097(7) 0.5041(3) 0.288 Uiso 0.580(10) d PR 3
S3 S 0.0864(10) 1.1688(7) 0.5224(3) 0.192(4) Uiso 0.420(10) d P 4
O1S3 O 0.1686(25) 1.0975(18) 0.5279(9) 0.164(9) Uiso 0.420(10) d P 4
C1S3 C -0.0169(19) 1.1257(13) 0.4738(7) 0.077(5) Uiso 0.420(10) d P 4
H1SA3 H 0.0302(19) 1.1284(13) 0.4450(7) 0.115 Uiso 0.420(10) d PR 4
H1SD3 H -0.0394(19) 1.0586(13) 0.4804(7) 0.115 Uiso 0.420(10) d PR 4
H1SB3 H -0.1037(19) 1.1636(13) 0.4672(7) 0.115 Uiso 0.420(10) d PR 4
C2S3 C 0.0209(7) 1.1713(5) 0.5765(2) 0.109(2) Uiso 0.420(10) d P 4
H2SC3 H 0.0937(2007) 1.2002(2007) 0.6038(50) 0.164(9) Uiso 0.420(10) d PR 4
H2SD3 H -0.0621(2007) 1.2113(2007) 0.5733(50) 0.164 Uiso 0.420(10) d PR 4
H2SA3 H 0.0022(2007) 1.1063(2007) 0.5864(50) 0.164 Uiso 0.420(10) d PR 4
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'
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
C3' O2' C1' 118.3(5) . .
C25 O28 C29 117.1(4) . .
C31 O32 C33 113.5(5) . .
C36 O37 C38 117.2(5) . .
O2' C1' C34 112.8(5) . .
C8' C3' O2' 115.7(5) . .
C8' C3' C4' 119.3(5) . .
O2' C3' C4' 125.0(6) . .
C3' C4' C5 119.0(6) . 3_676
C6 C5 C4' 122.0(5) . 3_676
C5 C6 C7 118.5(5) . .
C5 C6 C9 121.7(5) . .
C7 C6 C9 119.3(5) . .
C8' C7 C6 120.5(5) 3_676 .
C3' C8' C7 120.6(5) . 3_676
C10 C9 C16 101.1(5) . .
C10 C9 C6 112.2(5) . .
C16 C9 C6 107.2(4) . .
C10 C9 C22 111.6(5) . .
C16 C9 C22 112.0(5) . .
C6 C9 C22 112.2(4) . .
C15 C10 C11 121.3(7) . .
C15 C10 C9 129.3(6) . .
C11 C10 C9 109.3(6) . .
C12 C11 C17 133.4(9) . .
C12 C11 C10 117.0(9) . .
C17 C11 C10 109.5(6) . .
C13 C12 C11 122.3(11) . .
C12 C13 C14 119.2(9) . .
C13 C14 C15 122.2(11) . .
C10 C15 C14 117.9(9) . .
C17 C16 C21 121.6(6) . .
C17 C16 C9 110.7(6) . .
C21 C16 C9 127.6(6) . .
C16 C17 C11 109.4(6) . .
C16 C17 C18 118.8(8) . .
C11 C17 C18 131.8(8) . .
C19 C18 C17 117.5(9) . .
C20 C19 C18 123.1(9) . .
C19 C20 C21 119.1(10) . .
C20 C21 C16 119.8(8) . .
C27 C22 C23 118.0(5) . .
C27 C22 C9 121.9(5) . .
C23 C22 C9 120.2(5) . .
C22 C23 C24 121.7(5) . .
C25 C24 C23 118.6(5) . .
C24 C25 C26 120.0(5) . .
C24 C25 O28 124.9(5) . .
C26 C25 O28 115.1(5) . .
C25 C26 C27 120.6(6) . .
C22 C27 C26 121.0(5) . .
O28 C29 C30 108.9(5) . .
C39 C30 C31 119.1(5) . .
C39 C30 C29 123.4(5) . .
C31 C30 C29 117.4(5) . .
O32 C31 C34 121.0(5) . .
O32 C31 C30 118.3(5) . .
C34 C31 C30 120.6(5) . .
C31 C34 C35 119.1(5) . .
C31 C34 C1' 121.2(5) . .
C35 C34 C1' 119.7(5) . .
C36 C35 C34 121.0(5) . .
O37 C36 C35 125.7(5) . .
O37 C36 C39 115.1(5) . .
C35 C36 C39 119.2(6) . .
C30 C39 C36 121.0(5) . .
O1S1 S1 C1S1 107.1(9) . .
O1S1 S1 C2S1 104.9(12) . .
C1S1 S1 C2S1 103.9(14) . .
O1S' S1' C1S' 114.3(17) . .
O1S' S1' C2S' 113.4(12) . .
C1S' S1' C2S' 110.5(17) . .
O1S2 S2 S2' 79.6(11) . .
O1S2 S2 C2S2 102.2(8) . .
S2' S2 C2S2 73.9(11) . .
O1S2 S2 C1S2 106.1(10) . .
S2' S2 C1S2 46.8(11) . .
C2S2 S2 C1S2 105.2(9) . .
C1S2 S2' S2 72.5(17) . .
C1S2 S2' O1S2 101.1(19) . .
S2 S2' O1S2 47.9(9) . .
C1S2 S2' C2S2 109.9(20) . .
S2 S2' C2S2 55.9(9) . .
O1S2 S2' C2S2 78.1(11) . .
S2 O1S2 S2' 52.6(9) . .
S2' C1S2 S2 60.6(15) . .
S2 C2S2 S2' 50.2(8) . .
O1S3 S3 C1S3 95.4(14) . .
O1S3 S3 C2S3 103.5(13) . .
C1S3 S3 C2S3 116.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2' C3' 1.383(7) .
O2' C1' 1.420(8) .
O28 C25 1.382(6) .
O28 C29 1.416(7) .
O32 C31 1.382(7) .
O32 C33 1.433(8) .
O37 C36 1.364(7) .
O37 C38 1.423(7) .
C1' C34 1.523(7) .
C3' C8' 1.375(9) .
C3' C4' 1.381(8) .
C4' C5 1.400(8) 3_676
C5 C6 1.351(8) .
C5 C4' 1.400(8) 3_676
C6 C7 1.386(7) .
C6 C9 1.541(8) .
C7 C8' 1.385(8) 3_676
C8' C7 1.385(8) 3_676
C9 C10 1.519(9) .
C9 C16 1.538(8) .
C9 C22 1.555(7) .
C10 C15 1.382(10) .
C10 C11 1.423(10) .
C11 C12 1.396(12) .
C11 C17 1.426(11) .
C12 C13 1.36(2) .
C13 C14 1.37(2) .
C14 C15 1.391(12) .
C16 C17 1.381(9) .
C16 C21 1.385(10) .
C17 C18 1.435(12) .
C18 C19 1.38(2) .
C19 C20 1.38(2) .
C20 C21 1.379(10) .
C22 C27 1.379(8) .
C22 C23 1.377(8) .
C23 C24 1.408(7) .
C24 C25 1.375(8) .
C25 C26 1.372(8) .
C26 C27 1.381(7) .
C29 C30 1.507(8) .
C30 C39 1.365(8) .
C30 C31 1.398(7) .
C31 C34 1.387(8) .
C34 C35 1.384(8) .
C35 C36 1.374(8) .
C36 C39 1.402(8) .
S1 O1S1 1.483(15) .
S1 C1S1 1.60(2) .
S1 C2S1 1.66(3) .
S1' O1S' 1.50(2) .
S1' C1S' 1.88(5) .
S1' C2S' 1.89(3) .
S2 O1S2 1.451(15) .
S2 S2' 1.55(3) .
S2 C2S2 1.677(10) .
S2 C1S2 1.70(2) .
S2' C1S2 1.30(3) .
S2' O1S2 1.92(3) .
S2' C2S2 1.95(3) .
S3 O1S3 1.24(2) .
S3 C1S3 1.60(2) .
S3 C2S3 1.677(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3' O2' C1' C34 81.5(6) . .
C1' O2' C3' C8' 176.1(5) . .
C1' O2' C3' C4' -2.8(8) . .
C8' C3' C4' C5 -0.5(9) . 3_676
O2' C3' C4' C5 178.4(6) . 3_676
C4' C5 C6 C7 2.5(9) 3_676 .
C4' C5 C6 C9 174.4(5) 3_676 .
C5 C6 C7 C8' -0.9(8) . 3_676
C9 C6 C7 C8' -172.9(5) . 3_676
O2' C3' C8' C7 180.0(5) . 3_676
C4' C3' C8' C7 -1.0(9) . 3_676
C5 C6 C9 C10 157.6(5) . .
C7 C6 C9 C10 -30.6(7) . .
C5 C6 C9 C16 -92.3(6) . .
C7 C6 C9 C16 79.5(6) . .
C5 C6 C9 C22 31.0(7) . .
C7 C6 C9 C22 -157.2(5) . .
C16 C9 C10 C15 -177.2(6) . .
C6 C9 C10 C15 -63.3(8) . .
C22 C9 C10 C15 63.6(8) . .
C16 C9 C10 C11 -0.2(6) . .
C6 C9 C10 C11 113.7(5) . .
C22 C9 C10 C11 -119.4(5) . .
C15 C10 C11 C12 -0.4(10) . .
C9 C10 C11 C12 -177.7(6) . .
C15 C10 C11 C17 177.3(6) . .
C9 C10 C11 C17 0.0(7) . .
C17 C11 C12 C13 -176.6(8) . .
C10 C11 C12 C13 0.5(12) . .
C11 C12 C13 C14 0.0(15) . .
C12 C13 C14 C15 -0.7(15) . .
C11 C10 C15 C14 -0.3(11) . .
C9 C10 C15 C14 176.5(7) . .
C13 C14 C15 C10 0.8(14) . .
C10 C9 C16 C17 0.3(6) . .
C6 C9 C16 C17 -117.3(5) . .
C22 C9 C16 C17 119.2(5) . .
C10 C9 C16 C21 178.6(6) . .
C6 C9 C16 C21 60.9(7) . .
C22 C9 C16 C21 -62.5(7) . .
C21 C16 C17 C11 -178.7(6) . .
C9 C16 C17 C11 -0.3(7) . .
C21 C16 C17 C18 0.0(9) . .
C9 C16 C17 C18 178.4(6) . .
C12 C11 C17 C16 177.4(7) . .
C10 C11 C17 C16 0.2(7) . .
C12 C11 C17 C18 -1.1(14) . .
C10 C11 C17 C18 -178.3(7) . .
C16 C17 C18 C19 -0.3(12) . .
C11 C17 C18 C19 178.1(8) . .
C17 C18 C19 C20 -0.2(16) . .
C18 C19 C20 C21 0.9(15) . .
C19 C20 C21 C16 -1.1(11) . .
C17 C16 C21 C20 0.7(9) . .
C9 C16 C21 C20 -177.4(6) . .
C10 C9 C22 C27 104.7(6) . .
C16 C9 C22 C27 -7.8(8) . .
C6 C9 C22 C27 -128.4(6) . .
C10 C9 C22 C23 -75.8(7) . .
C16 C9 C22 C23 171.7(5) . .
C6 C9 C22 C23 51.1(7) . .
C27 C22 C23 C24 0.3(9) . .
C9 C22 C23 C24 -179.2(5) . .
C22 C23 C24 C25 1.4(9) . .
C23 C24 C25 C26 -2.7(9) . .
C23 C24 C25 O28 177.4(5) . .
C29 O28 C25 C24 3.8(8) . .
C29 O28 C25 C26 -176.1(5) . .
C24 C25 C26 C27 2.4(9) . .
O28 C25 C26 C27 -177.7(5) . .
C23 C22 C27 C26 -0.7(9) . .
C9 C22 C27 C26 178.8(5) . .
C25 C26 C27 C22 -0.6(9) . .
C25 O28 C29 C30 -173.4(5) . .
O28 C29 C30 C39 4.8(9) . .
O28 C29 C30 C31 -178.4(5) . .
C33 O32 C31 C34 -92.3(7) . .
C33 O32 C31 C30 90.9(6) . .
C39 C30 C31 O32 179.7(5) . .
C29 C30 C31 O32 2.8(8) . .
C39 C30 C31 C34 2.8(8) . .
C29 C30 C31 C34 -174.1(5) . .
O32 C31 C34 C35 -179.5(5) . .
C30 C31 C34 C35 -2.7(8) . .
O32 C31 C34 C1' 0.3(8) . .
C30 C31 C34 C1' 177.1(5) . .
O2' C1' C34 C31 -122.0(6) . .
O2' C1' C34 C35 57.8(7) . .
C31 C34 C35 C36 0.8(8) . .
C1' C34 C35 C36 -179.0(5) . .
C38 O37 C36 C35 7.2(8) . .
C38 O37 C36 C39 -175.6(6) . .
C34 C35 C36 O37 178.1(5) . .
C34 C35 C36 C39 1.0(8) . .
C31 C30 C39 C36 -1.0(9) . .
C29 C30 C39 C36 175.7(6) . .
O37 C36 C39 C30 -178.3(5) . .
C35 C36 C39 C30 -0.9(9) . .
O1S2 S2 S2' C1S2 -123.9(16) . .
C2S2 S2 S2' C1S2 130.1(16) . .
C1S2 S2 S2' C1S2 0.00(2) . .
O1S2 S2 S2' O1S2 0.000(6) . .
C2S2 S2 S2' O1S2 -106.0(8) . .
C1S2 S2 S2' O1S2 123.9(16) . .
O1S2 S2 S2' C2S2 106.0(8) . .
C2S2 S2 S2' C2S2 0.000(13) . .
C1S2 S2 S2' C2S2 -130.1(16) . .
S2' S2 O1S2 S2' 0.000(5) . .
C2S2 S2 O1S2 S2' 70.9(11) . .
C1S2 S2 O1S2 S2' -39.0(12) . .
C1S2 S2' O1S2 S2 53.8(17) . .
S2 S2' O1S2 S2 0.000(8) . .
C2S2 S2' O1S2 S2 -54.5(8) . .
S2 S2' C1S2 S2 0.00(2) . .
O1S2 S2' C1S2 S2 -38.8(10) . .
C2S2 S2' C1S2 S2 42.4(12) . .
O1S2 S2 C1S2 S2' 58.1(17) . .
S2' S2 C1S2 S2' 0.00(3) . .
C2S2 S2 C1S2 S2' -49.6(17) . .
O1S2 S2 C2S2 S2' -75.2(12) . .
S2' S2 C2S2 S2' 0.000(14) . .
C1S2 S2 C2S2 S2' 35.3(12) . .
C1S2 S2' C2S2 S2 -50.9(17) . .
S2 S2' C2S2 S2 0.00(2) . .
O1S2 S2' C2S2 S2 46.8(7) . .
