#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506998.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_4506998
loop_
_publ_author_name
'Mosca, Lorenzo'
'Koutník, Petr'
'Lynch, Vincent M.'
'Zyryanov, Grigory V.'
'Esipenko, Nina A.'
'Anzenbacher, Pavel'
_publ_section_title
;
 Host--Guest Complexes of Pentiptycene Receptors Display Edge-to-Face
 Interaction
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6104
_journal_paper_doi               10.1021/cg301238e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C50 H30 S2, 2 C6 H5 N O2'
_chemical_formula_sum            'C62 H40 N2 O4 S2'
_chemical_formula_weight         941.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.779(1)
_cell_angle_beta                 101.548(1)
_cell_angle_gamma                102.815(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9483(3)
_cell_length_b                   13.1865(3)
_cell_length_c                   17.0077(4)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2325.86(10)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19243
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prisms
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                5648
_reflns_number_total             10529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301238e_si_003.cif
_cod_data_source_block           3.2C6H5NO2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69092(8) 0.19301(7) 0.25990(4) 0.0307(2) Uani 0.91 1 d PD A 1
C2 C 0.5406(3) 0.2803(3) 0.2012(2) 0.0282(8) Uani 0.91 1 d PD A 1
H2A H 0.4788 0.2917 0.1628 0.034 Uiso 0.91 1 d PR A 1
S1A S 0.5084(7) 0.2910(7) 0.1876(5) 0.019(2) Uiso 0.09 1 d PD A 2
C2C C 0.668(3) 0.212(2) 0.2502(9) 0.023 Uiso 0.09 1 d PD A 2
H2CA H 0.7153 0.1639 0.2521 0.028 Uiso 0.09 1 calc PR A 2
C1 C 0.58021(18) 0.1891(2) 0.17404(14) 0.0232(5) Uani 1 1 d D . .
C3 C 0.59747(19) 0.3597(2) 0.29305(14) 0.0262(6) Uani 1 1 d D . .
C4 C 0.5796(2) 0.4602(2) 0.34402(17) 0.0355(6) Uani 1 1 d . A .
H4A H 0.5218 0.4879 0.3185 0.043 Uiso 1 1 calc R . .
C5 C 0.6464(2) 0.5189(2) 0.43164(17) 0.0413(7) Uani 1 1 d . . .
H5A H 0.6335 0.5869 0.4668 0.050 Uiso 1 1 calc R A .
C6 C 0.7326(2) 0.4803(2) 0.46957(17) 0.0449(8) Uani 1 1 d . A .
H6A H 0.7780 0.5226 0.5302 0.054 Uiso 1 1 calc R . .
C7 C 0.7530(2) 0.3824(2) 0.42095(16) 0.0371(7) Uani 1 1 d . . .
H7A H 0.8127 0.3571 0.4471 0.045 Uiso 1 1 calc R A .
C8 C 0.6841(2) 0.3199(2) 0.33150(14) 0.0289(6) Uani 1 1 d D A .
C9 C 0.54004(19) 0.09243(19) 0.08540(14) 0.0240(5) Uani 1 1 d . . .
C10 C 0.41853(19) 0.02342(19) 0.04654(14) 0.0249(6) Uani 1 1 d . . .
C11 C 0.31683(19) 0.0334(2) 0.08859(14) 0.0250(6) Uani 1 1 d . A .
H11B H 0.3445 0.0979 0.1487 0.030 Uiso 1 1 calc R . .
C12 C 0.21787(19) 0.0446(2) 0.02290(15) 0.0247(6) Uani 1 1 d . . .
C13 C 0.1620(2) 0.1277(2) 0.03953(16) 0.0311(6) Uani 1 1 d . A .
H13B H 0.1862 0.1881 0.0968 0.037 Uiso 1 1 calc R . .
C14 C 0.0699(2) 0.1226(2) -0.02805(17) 0.0343(6) Uani 1 1 d . . .
H14B H 0.0308 0.1793 -0.0167 0.041 Uiso 1 1 calc R A .
C15 C 0.0353(2) 0.0352(2) -0.11151(17) 0.0337(6) Uani 1 1 d . A .
H15B H -0.0265 0.0328 -0.1576 0.040 Uiso 1 1 calc R . .
C16 C 0.09001(19) -0.0491(2) -0.12862(16) 0.0313(6) Uani 1 1 d . . .
H16B H 0.0659 -0.1090 -0.1861 0.038 Uiso 1 1 calc R A .
C17 C 0.18026(19) -0.0452(2) -0.06109(14) 0.0248(5) Uani 1 1 d . A .
C18 C 0.24518(19) -0.1337(2) -0.06672(15) 0.0259(6) Uani 1 1 d . . .
H18B H 0.2171 -0.1985 -0.1267 0.031 Uiso 1 1 calc R A .
C19 C 0.22587(19) -0.1725(2) 0.00513(15) 0.0246(5) Uani 1 1 d . A .
C20 C 0.1730(2) -0.2831(2) -0.00628(17) 0.0326(6) Uani 1 1 d . . .
H20B H 0.1446 -0.3441 -0.0636 0.039 Uiso 1 1 calc R A .
C21 C 0.1614(2) -0.3047(2) 0.06659(18) 0.0385(7) Uani 1 1 d . A .
H21B H 0.1258 -0.3808 0.0592 0.046 Uiso 1 1 calc R . .
C22 C 0.2017(2) -0.2157(2) 0.14964(18) 0.0368(7) Uani 1 1 d . . .
H22B H 0.1941 -0.2311 0.1991 0.044 Uiso 1 1 calc R A .
C23 C 0.2533(2) -0.1035(2) 0.16170(16) 0.0309(6) Uani 1 1 d . A .
H23B H 0.2797 -0.0422 0.2188 0.037 Uiso 1 1 calc R . .
C24 C 0.26536(19) -0.0828(2) 0.08884(15) 0.0249(6) Uani 1 1 d . . .
C25 C 0.37981(19) -0.06690(19) -0.03752(14) 0.0235(5) Uani 1 1 d . . .
S2 S 0.97474(11) 0.21488(10) 0.39044(8) 0.0302(3) Uani 0.62 1 d PD B 1
C2' C 1.1613(5) 0.1572(6) 0.3746(5) 0.0351(18) Uani 0.62 1 d PD B 1
H2'A H 1.2214 0.1201 0.3792 0.042 Uiso 0.62 1 d PR B 1
S2A S 1.2035(2) 0.1408(3) 0.3782(2) 0.0276(5) Uani 0.38 1 d PD B 2
C2'A C 1.0143(7) 0.1998(8) 0.3780(6) 0.040(3) Uiso 0.38 1 d PD B 2
H2'B H 0.9363 0.1989 0.3848 0.048 Uiso 0.38 1 d PR B 2
C1' C 1.06888(19) 0.13409(19) 0.40465(14) 0.0222(5) Uani 1 1 d D . .
C3' C 1.1719(2) 0.2385(2) 0.33634(14) 0.0312(6) Uani 1 1 d D . .
C4' C 1.2543(2) 0.2862(2) 0.30132(16) 0.0373(7) Uani 1 1 d . B .
H4'A H 1.3255 0.2658 0.3002 0.045 Uiso 1 1 calc R . .
C5' C 1.2303(2) 0.3636(2) 0.26833(16) 0.0379(7) Uani 1 1 d . . .
H5'A H 1.2859 0.3966 0.2443 0.045 Uiso 1 1 calc R B .
C6' C 1.1262(2) 0.3941(2) 0.26963(16) 0.0377(7) Uani 1 1 d . B .
H6'A H 1.1108 0.4462 0.2454 0.045 Uiso 1 1 calc R . .
C7' C 1.0456(2) 0.3495(2) 0.30563(16) 0.0386(7) Uani 1 1 d . . .
H7'A H 0.9751 0.3712 0.3071 0.046 Uiso 1 1 calc R B .
C8' C 1.0687(2) 0.2724(2) 0.33986(15) 0.0317(6) Uani 1 1 d D B .
C9' C 1.03615(18) 0.06336(19) 0.45190(14) 0.0223(5) Uani 1 1 d . . .
C10' C 1.08930(19) 0.10596(19) 0.54385(14) 0.0223(5) Uani 1 1 d . . .
C11' C 1.19010(19) 0.21922(19) 0.60155(14) 0.0241(5) Uani 1 1 d . B .
H11A H 1.2170 0.2627 0.5673 0.029 Uiso 1 1 calc R . .
C12' C 1.14299(19) 0.2851(2) 0.67307(14) 0.0243(5) Uani 1 1 d . . .
C13' C 1.13811(19) 0.3954(2) 0.69424(15) 0.0270(6) Uani 1 1 d . B .
H13A H 1.1610 0.4356 0.6604 0.032 Uiso 1 1 calc R . .
C14' C 1.0993(2) 0.4463(2) 0.76578(16) 0.0319(6) Uani 1 1 d . . .
H14A H 1.0956 0.5218 0.7807 0.038 Uiso 1 1 calc R B .
C15' C 1.0659(2) 0.3887(2) 0.81554(16) 0.0327(6) Uani 1 1 d . B .
H15A H 1.0403 0.4250 0.8646 0.039 Uiso 1 1 calc R . .
C16' C 1.06966(19) 0.2770(2) 0.79372(15) 0.0281(6) Uani 1 1 d . . .
H16A H 1.0469 0.2371 0.8278 0.034 Uiso 1 1 calc R B .
C17' C 1.10668(18) 0.22552(19) 0.72230(14) 0.0232(5) Uani 1 1 d . B .
C18' C 1.12045(19) 0.10607(19) 0.69018(14) 0.0239(5) Uani 1 1 d . . .
H18A H 1.0934 0.0626 0.7243 0.029 Uiso 1 1 calc R B .
C19' C 1.2539(2) 0.12902(19) 0.69814(14) 0.0259(6) Uani 1 1 d . B .
C20' C 1.3350(2) 0.0999(2) 0.74934(15) 0.0314(6) Uani 1 1 d . . .
H20A H 1.3092 0.0589 0.7819 0.038 Uiso 1 1 calc R B .
C21' C 1.4557(2) 0.1320(2) 0.75218(16) 0.0372(7) Uani 1 1 d . B .
H21A H 1.5127 0.1136 0.7878 0.045 Uiso 1 1 calc R . .
C22' C 1.4929(2) 0.1899(2) 0.70398(17) 0.0372(7) Uani 1 1 d . . .
H22A H 1.5751 0.2100 0.7059 0.045 Uiso 1 1 calc R B .
C23' C 1.4110(2) 0.2196(2) 0.65222(15) 0.0308(6) Uani 1 1 d . B .
H23A H 1.4369 0.2600 0.6193 0.037 Uiso 1 1 calc R . .
C24' C 1.29188(19) 0.18917(19) 0.64986(14) 0.0254(6) Uani 1 1 d . . .
C25' C 1.05323(19) 0.04360(19) 0.59080(14) 0.0224(5) Uani 1 1 d . . .
O1A O 0.2677(2) 0.5429(2) 0.16876(16) 0.0679(7) Uani 1 1 d . . .
O2A O 0.15717(19) 0.4133(2) 0.03875(18) 0.0798(8) Uani 1 1 d . . .
N1A N 0.2543(2) 0.4671(2) 0.0966(2) 0.0512(7) Uani 1 1 d . . .
C1A C 0.3627(2) 0.4410(2) 0.07826(17) 0.0370(7) Uani 1 1 d . . .
C2A C 0.4741(3) 0.5171(2) 0.13314(18) 0.0458(8) Uani 1 1 d . . .
H2AA H 0.4814 0.5842 0.1824 0.055 Uiso 1 1 calc R . .
C3A C 0.5747(3) 0.4929(3) 0.1144(2) 0.0558(9) Uani 1 1 d . . .
H3AA H 0.6527 0.5449 0.1502 0.067 Uiso 1 1 calc R . .
C4A C 0.5633(3) 0.3948(3) 0.0446(2) 0.0594(9) Uani 1 1 d . . .
H4AA H 0.6333 0.3785 0.0329 0.071 Uiso 1 1 calc R . .
C5A C 0.4504(3) 0.3194(3) -0.00886(19) 0.0578(9) Uani 1 1 d . . .
H5AA H 0.4432 0.2509 -0.0568 0.069 Uiso 1 1 calc R . .
C6A C 0.3481(3) 0.3429(3) 0.00709(18) 0.0467(8) Uani 1 1 d . . .
H6AA H 0.2700 0.2927 -0.0302 0.056 Uiso 1 1 calc R . .
O1B O 0.4756(2) 0.2883(2) 0.46469(15) 0.0724(7) Uani 1 1 d . . .
O2B O 0.45680(19) 0.1266(2) 0.36353(15) 0.0806(8) Uani 1 1 d . . .
N1B N 0.5061(2) 0.2035(2) 0.43762(17) 0.0525(7) Uani 1 1 d . . .
C1B C 0.6083(2) 0.1952(2) 0.49597(17) 0.0396(7) Uani 1 1 d . . .
C2B C 0.6359(3) 0.0970(3) 0.4700(2) 0.0846(14) Uani 1 1 d . . .
H2BA H 0.5903 0.0345 0.4149 0.101 Uiso 1 1 calc R . .
C3B C 0.7324(4) 0.0897(4) 0.5256(2) 0.1153(19) Uani 1 1 d . . .
H3BA H 0.7532 0.0213 0.5088 0.138 Uiso 1 1 calc R . .
C4B C 0.7976(3) 0.1794(4) 0.6040(2) 0.0765(12) Uani 1 1 d . . .
H4BA H 0.8639 0.1736 0.6417 0.092 Uiso 1 1 calc R . .
C5B C 0.7687(3) 0.2772(3) 0.62872(19) 0.0559(9) Uani 1 1 d . . .
H5BA H 0.8146 0.3395 0.6839 0.067 Uiso 1 1 calc R . .
C6B C 0.6731(2) 0.2872(2) 0.57445(18) 0.0462(7) Uani 1 1 d . . .
H6BA H 0.6529 0.3559 0.5911 0.055 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 S1 C1 91.50(11) . .
C1 C2 C3 115.3(3) . .
C1 C2 H2A 122.7 . .
C3 C2 H2A 122.0 . .
C3 S1A C1 88.1(3) . .
C1 C2C C8 116.7(5) . .
C1 C2C H2CA 121.7 . .
C8 C2C H2CA 121.7 . .
C2 C1 C2C 100.9(4) . .
C2 C1 C9 128.7(2) . .
C2C C1 C9 130.5(4) . .
C2C C1 S1A 112.5(4) . .
C9 C1 S1A 117.0(3) . .
C2 C1 S1 111.24(19) . .
C9 C1 S1 120.09(16) . .
S1A C1 S1 122.8(3) . .
C4 C3 C8 119.8(2) . .
C4 C3 C2 131.6(2) . .
C8 C3 C2 108.5(2) . .
C4 C3 S1A 116.1(3) . .
C8 C3 S1A 124.1(3) . .
C5 C4 C3 119.3(2) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C5 121.1(2) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C6 C7 C8 118.8(2) . .
C6 C7 H7A 120.6 . .
C8 C7 H7A 120.6 . .
C7 C8 C3 120.0(2) . .
C3 C8 C2C 98.6(3) . .
C7 C8 S1 126.54(19) . .
C3 C8 S1 113.46(15) . .
C25 C9 C10 117.7(2) 2_655 .
C25 C9 C1 121.83(19) 2_655 .
C10 C9 C1 120.5(2) . .
C25 C10 C9 120.8(2) . .
C25 C10 C11 112.93(19) . .
C9 C10 C11 126.3(2) . .
C24 C11 C12 105.72(17) . .
C24 C11 C10 105.66(18) . .
C12 C11 C10 105.94(18) . .
C24 C11 H11B 113.0 . .
C12 C11 H11B 113.0 . .
C10 C11 H11B 113.0 . .
C13 C12 C17 119.8(2) . .
C13 C12 C11 127.4(2) . .
C17 C12 C11 112.7(2) . .
C12 C13 C14 119.8(2) . .
C12 C13 H13B 120.1 . .
C14 C13 H13B 120.1 . .
C15 C14 C13 120.0(2) . .
C15 C14 H14B 120.0 . .
C13 C14 H14B 120.0 . .
C14 C15 C16 120.6(2) . .
C14 C15 H15B 119.7 . .
C16 C15 H15B 119.7 . .
C15 C16 C17 119.4(2) . .
C15 C16 H16B 120.3 . .
C17 C16 H16B 120.3 . .
C16 C17 C12 120.3(2) . .
C16 C17 C18 126.5(2) . .
C12 C17 C18 113.22(18) . .
C19 C18 C17 105.58(18) . .
C19 C18 C25 106.18(17) . .
C17 C18 C25 105.52(18) . .
C19 C18 H18B 113.0 . .
C17 C18 H18B 113.0 . .
C25 C18 H18B 113.0 . .
C20 C19 C24 120.1(2) . .
C20 C19 C18 126.6(2) . .
C24 C19 C18 113.3(2) . .
C19 C20 C21 119.7(2) . .
C19 C20 H20B 120.2 . .
C21 C20 H20B 120.2 . .
C22 C21 C20 120.1(2) . .
C22 C21 H21B 120.0 . .
C20 C21 H21B 120.0 . .
C21 C22 C23 120.8(2) . .
C21 C22 H22B 119.6 . .
C23 C22 H22B 119.6 . .
C24 C23 C22 118.8(2) . .
C24 C23 H23B 120.6 . .
C22 C23 H23B 120.6 . .
C23 C24 C19 120.6(2) . .
C23 C24 C11 126.4(2) . .
C19 C24 C11 113.0(2) . .
C9 C25 C10 121.6(2) 2_655 .
C9 C25 C18 125.8(2) 2_655 .
C10 C25 C18 112.6(2) . .
C8' S2 C1' 88.66(13) . .
C8' S2 H2'B 137.5 . .
C1' S2 H2'B 116.9 . .
C1' C2' C3' 119.9(4) . .
C1' C2' H2'A 119.9 . .
C3' C2' H2'A 120.2 . .
C1' S2A C3' 86.22(15) . .
C1' C2'A C8' 122.5(5) . .
C1' C2'A H2'B 118.6 . .
C8' C2'A H2'B 118.9 . .
C2' C1' C2'A 95.0(5) . .
C2' C1' C9' 133.6(3) . .
C2'A C1' C9' 131.5(4) . .
C2'A C1' S2A 110.7(4) . .
C9' C1' S2A 117.84(17) . .
C2' C1' S2 110.7(3) . .
C9' C1' S2 115.53(16) . .
S2A C1' S2 126.30(17) . .
C4' C3' C8' 119.7(2) . .
C4' C3' C2' 136.5(3) . .
C8' C3' C2' 103.8(3) . .
C4' C3' S2A 118.4(2) . .
C8' C3' S2A 121.9(2) . .
C5' C4' C3' 118.8(2) . .
C5' C4' H4'A 120.6 . .
C3' C4' H4'A 120.6 . .
C4' C5' C6' 121.1(3) . .
C4' C5' H5'A 119.4 . .
C6' C5' H5'A 119.4 . .
C7' C6' C5' 120.6(2) . .
C7' C6' H6'A 119.7 . .
C5' C6' H6'A 119.7 . .
C6' C7' C8' 119.1(3) . .
C6' C7' H7'A 120.5 . .
C8' C7' H7'A 120.5 . .
C7' C8' C3' 120.6(2) . .
C3' C8' C2'A 98.5(3) . .
C7' C8' S2 122.6(2) . .
C3' C8' S2 116.77(19) . .
C25' C9' C10' 117.9(2) 2_756 .
C25' C9' C1' 121.80(19) 2_756 .
C10' C9' C1' 120.2(2) . .
C25' C10' C9' 121.0(2) . .
C25' C10' C11' 113.38(18) . .
C9' C10' C11' 125.6(2) . .
C12' C11' C10' 106.03(18) . .
C12' C11' C24' 104.95(17) . .
C10' C11' C24' 106.04(18) . .
C12' C11' H11A 113.0 . .
C10' C11' H11A 113.0 . .
C24' C11' H11A 113.0 . .
C13' C12' C17' 120.2(2) . .
C13' C12' C11' 126.3(2) . .
C17' C12' C11' 113.5(2) . .
C12' C13' C14' 119.0(2) . .
C12' C13' H13A 120.5 . .
C14' C13' H13A 120.5 . .
C15' C14' C13' 121.0(2) . .
C15' C14' H14A 119.5 . .
C13' C14' H14A 119.5 . .
C14' C15' C16' 120.1(2) . .
C14' C15' H15A 120.0 . .
C16' C15' H15A 120.0 . .
C17' C16' C15' 119.2(2) . .
C17' C16' H16A 120.4 . .
C15' C16' H16A 120.4 . .
C16' C17' C12' 120.5(2) . .
C16' C17' C18' 126.8(2) . .
C12' C17' C18' 112.6(2) . .
C19' C18' C17' 103.92(18) . .
C19' C18' C25' 105.65(18) . .
C17' C18' C25' 107.37(17) . .
C19' C18' H18A 113.1 . .
C17' C18' H18A 113.1 . .
C25' C18' H18A 113.1 . .
C20' C19' C24' 120.7(2) . .
C20' C19' C18' 126.0(2) . .
C24' C19' C18' 113.24(18) . .
C19' C20' C21' 118.7(2) . .
C19' C20' H20A 120.7 . .
C21' C20' H20A 120.7 . .
C22' C21' C20' 120.7(2) . .
C22' C21' H21A 119.6 . .
C20' C21' H21A 119.6 . .
C21' C22' C23' 120.7(2) . .
C21' C22' H22A 119.7 . .
C23' C22' H22A 119.7 . .
C24' C23' C22' 118.8(2) . .
C24' C23' H23A 120.6 . .
C22' C23' H23A 120.6 . .
C23' C24' C19' 120.4(2) . .
C23' C24' C11' 126.8(2) . .
C19' C24' C11' 112.8(2) . .
C10' C25' C9' 121.09(19) . 2_756
C10' C25' C18' 112.77(19) . .
C9' C25' C18' 126.1(2) 2_756 .
O2A N1A O1A 124.1(3) . .
O2A N1A C1A 118.2(3) . .
O1A N1A C1A 117.7(3) . .
C6A C1A C2A 123.0(3) . .
C6A C1A N1A 118.6(2) . .
C2A C1A N1A 118.4(3) . .
C1A C2A C3A 117.9(3) . .
C1A C2A H2AA 121.1 . .
C3A C2A H2AA 121.1 . .
C4A C3A C2A 120.6(3) . .
C4A C3A H3AA 119.7 . .
C2A C3A H3AA 119.7 . .
C3A C4A C5A 120.3(3) . .
C3A C4A H4AA 119.9 . .
C5A C4A H4AA 119.9 . .
C6A C5A C4A 120.3(3) . .
C6A C5A H5AA 119.8 . .
C4A C5A H5AA 119.8 . .
C1A C6A C5A 117.9(3) . .
C1A C6A H6AA 121.1 . .
C5A C6A H6AA 121.1 . .
O1B N1B O2B 122.9(2) . .
O1B N1B C1B 118.1(2) . .
O2B N1B C1B 118.9(3) . .
C2B C1B C6B 122.3(3) . .
C2B C1B N1B 118.6(2) . .
C6B C1B N1B 119.0(3) . .
C1B C2B C3B 118.2(3) . .
C1B C2B H2BA 120.9 . .
C3B C2B H2BA 120.9 . .
C4B C3B C2B 120.5(3) . .
C4B C3B H3BA 119.7 . .
C2B C3B H3BA 119.7 . .
C5B C4B C3B 120.3(3) . .
C5B C4B H4BA 119.8 . .
C3B C4B H4BA 119.8 . .
C4B C5B C6B 120.5(3) . .
C4B C5B H5BA 119.8 . .
C6B C5B H5BA 119.8 . .
C1B C6B C5B 118.1(3) . .
C1B C6B H6BA 121.0 . .
C5B C6B H6BA 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C8 1.716(2) .
S1 C1 1.740(2) .
C2 C1 1.352(4) .
C2 C3 1.448(4) .
C2 H2A 0.9600 .
S1A C3 1.681(7) .
S1A C1 1.722(6) .
C2C C1 1.377(9) .
C2C C8 1.530(8) .
C2C H2CA 0.9500 .
C1 C9 1.484(3) .
C3 C4 1.392(3) .
C3 C8 1.410(3) .
C4 C5 1.374(3) .
C4 H4A 0.9500 .
C5 C6 1.392(4) .
C5 H5A 0.9500 .
C6 C7 1.369(4) .
C6 H6A 0.9500 .
C7 C8 1.407(3) .
C7 H7A 0.9500 .
C9 C25 1.398(3) 2_655
C9 C10 1.406(3) .
C10 C25 1.400(3) .
C10 C11 1.535(3) .
C11 C24 1.521(3) .
C11 C12 1.527(3) .
C11 H11B 1.0000 .
C12 C13 1.381(3) .
C12 C17 1.397(3) .
C13 C14 1.394(3) .
C13 H13B 0.9500 .
C14 C15 1.381(3) .
C14 H14B 0.9500 .
C15 C16 1.384(3) .
C15 H15B 0.9500 .
C16 C17 1.387(3) .
C16 H16B 0.9500 .
C17 C18 1.525(3) .
C18 C19 1.520(3) .
C18 C25 1.534(3) .
C18 H18B 1.0000 .
C19 C20 1.380(3) .
C19 C24 1.392(3) .
C20 C21 1.392(4) .
C20 H20B 0.9500 .
C21 C22 1.380(4) .
C21 H21B 0.9500 .
C22 C23 1.393(3) .
C22 H22B 0.9500 .
C23 C24 1.388(3) .
C23 H23B 0.9500 .
C25 C9 1.398(3) 2_655
S2 C8' 1.746(3) .
S2 C1' 1.750(2) .
S2 H2'B 0.4360 .
C2' C1' 1.327(6) .
C2' C3' 1.435(7) .
C2' H2'A 0.9600 .
S2A C1' 1.747(3) .
S2A C3' 1.752(3) .
C2'A C1' 1.339(7) .
C2'A C8' 1.447(8) .
C2'A H2'B 0.9600 .
C1' C9' 1.471(3) .
C3' C4' 1.394(4) .
C3' C8' 1.407(4) .
C4' C5' 1.382(3) .
C4' H4'A 0.9500 .
C5' C6' 1.391(4) .
C5' H5'A 0.9500 .
C6' C7' 1.374(4) .
C6' H6'A 0.9500 .
C7' C8' 1.389(3) .
C7' H7'A 0.9500 .
C9' C25' 1.397(3) 2_756
C9' C10' 1.409(3) .
C10' C25' 1.395(3) .
C10' C11' 1.528(3) .
C11' C12' 1.514(3) .
C11' C24' 1.535(3) .
C11' H11A 1.0000 .
C12' C13' 1.386(3) .
C12' C17' 1.403(3) .
C13' C14' 1.390(3) .
C13' H13A 0.9500 .
C14' C15' 1.382(3) .
C14' H14A 0.9500 .
C15' C16' 1.400(3) .
C15' H15A 0.9500 .
C16' C17' 1.377(3) .
C16' H16A 0.9500 .
C17' C18' 1.532(3) .
C18' C19' 1.524(3) .
C18' C25' 1.535(3) .
C18' H18A 1.0000 .
C19' C20' 1.382(3) .
C19' C24' 1.400(3) .
C20' C21' 1.395(3) .
C20' H20A 0.9500 .
C21' C22' 1.376(4) .
C21' H21A 0.9500 .
C22' C23' 1.399(3) .
C22' H22A 0.9500 .
C23' C24' 1.378(3) .
C23' H23A 0.9500 .
C25' C9' 1.397(3) 2_756
O1A N1A 1.230(3) .
O2A N1A 1.225(3) .
N1A C1A 1.475(4) .
C1A C6A 1.368(4) .
C1A C2A 1.377(4) .
C2A C3A 1.378(4) .
C2A H2AA 0.9500 .
C3A C4A 1.366(4) .
C3A H3AA 0.9500 .
C4A C5A 1.381(4) .
C4A H4AA 0.9500 .
C5A C6A 1.381(4) .
C5A H5AA 0.9500 .
C6A H6AA 0.9500 .
O1B N1B 1.215(3) .
O2B N1B 1.222(3) .
N1B C1B 1.463(3) .
C1B C2B 1.350(4) .
C1B C6B 1.369(4) .
C2B C3B 1.382(4) .
C2B H2BA 0.9500 .
C3B C4B 1.357(5) .
C3B H3BA 0.9500 .
C4B C5B 1.352(5) .
C4B H4BA 0.9500 .
C5B C6B 1.380(4) .
C5B H5BA 0.9500 .
C6B H6BA 0.9500 .
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 C2 C1 C2C -1.7(18) . .
C3 C2 C1 C9 179.2(2) . .
C3 C2 C1 S1A 173(2) . .
C3 C2 C1 S1 0.3(3) . .
C8 C2C C1 C2 2(3) . .
C8 C2C C1 C9 -178.8(12) . .
C8 C2C C1 S1A 1(3) . .
C8 C2C C1 S1 -168(12) . .
C3 S1A C1 C2 -5.4(19) . .
C3 S1A C1 C2C 0.2(19) . .
C3 S1A C1 C9 180.0(3) . .
C3 S1A C1 S1 2.6(6) . .
C8 S1 C1 C2 -0.9(2) . .
C8 S1 C1 C2C 10(9) . .
C8 S1 C1 C9 -179.9(2) . .
C8 S1 C1 S1A -2.7(5) . .
C1 C2 C3 C4 -178.9(3) . .
C1 C2 C3 C8 0.7(4) . .
C1 C2 C3 S1A -174.6(19) . .
C1 S1A C3 C4 -179.7(3) . .
C1 S1A C3 C8 -1.5(6) . .
C1 S1A C3 C2 3.8(13) . .
C8 C3 C4 C5 -0.5(4) . .
C2 C3 C4 C5 179.1(3) . .
S1A C3 C4 C5 177.8(4) . .
C3 C4 C5 C6 1.0(4) . .
C4 C5 C6 C7 -0.4(4) . .
C5 C6 C7 C8 -0.7(4) . .
C6 C7 C8 C3 1.2(4) . .
C6 C7 C8 C2C 180(3) . .
C6 C7 C8 S1 -177.5(2) . .
C4 C3 C8 C7 -0.6(4) . .
C2 C3 C8 C7 179.7(2) . .
S1A C3 C8 C7 -178.8(5) . .
C4 C3 C8 C2C -179.8(16) . .
C2 C3 C8 C2C 0.5(16) . .
S1A C3 C8 C2C 2.0(17) . .
C4 C3 C8 S1 178.26(19) . .
C2 C3 C8 S1 -1.4(3) . .
S1A C3 C8 S1 0.1(5) . .
C1 C2C C8 C7 179.4(8) . .
C1 C2C C8 C3 -2(3) . .
C1 C2C C8 S1 171(9) . .
C1 S1 C8 C7 -179.8(2) . .
C1 S1 C8 C3 1.4(2) . .
C1 S1 C8 C2C -6(6) . .
C2 C1 C9 C25 122.0(3) . 2_655
C2C C1 C9 C25 -57(2) . 2_655
S1A C1 C9 C25 123.4(4) . 2_655
S1 C1 C9 C25 -59.2(3) . 2_655
C2 C1 C9 C10 -57.7(4) . .
C2C C1 C9 C10 123(2) . .
S1A C1 C9 C10 -56.3(5) . .
S1 C1 C9 C10 121.2(2) . .
C25 C9 C10 C25 -0.5(4) 2_655 .
C1 C9 C10 C25 179.1(2) . .
C25 C9 C10 C11 177.6(2) 2_655 .
C1 C9 C10 C11 -2.7(3) . .
C25 C10 C11 C24 56.0(2) . .
C9 C10 C11 C24 -122.3(2) . .
C25 C10 C11 C12 -55.9(2) . .
C9 C10 C11 C12 125.8(2) . .
C24 C11 C12 C13 120.4(3) . .
C10 C11 C12 C13 -127.8(2) . .
C24 C11 C12 C17 -56.5(2) . .
C10 C11 C12 C17 55.4(2) . .
C17 C12 C13 C14 -1.2(4) . .
C11 C12 C13 C14 -177.8(2) . .
C12 C13 C14 C15 -0.5(4) . .
C13 C14 C15 C16 1.1(4) . .
C14 C15 C16 C17 0.0(4) . .
C15 C16 C17 C12 -1.7(4) . .
C15 C16 C17 C18 176.5(2) . .
C13 C12 C17 C16 2.3(3) . .
C11 C12 C17 C16 179.4(2) . .
C13 C12 C17 C18 -176.1(2) . .
C11 C12 C17 C18 1.0(3) . .
C16 C17 C18 C19 -123.1(2) . .
C12 C17 C18 C19 55.1(2) . .
C16 C17 C18 C25 124.7(2) . .
C12 C17 C18 C25 -57.1(2) . .
C17 C18 C19 C20 122.3(2) . .
C25 C18 C19 C20 -126.0(2) . .
C17 C18 C19 C24 -56.4(2) . .
C25 C18 C19 C24 55.4(2) . .
C24 C19 C20 C21 -1.2(3) . .
C18 C19 C20 C21 -179.8(2) . .
C19 C20 C21 C22 0.6(3) . .
C20 C21 C22 C23 0.5(4) . .
C21 C22 C23 C24 -1.0(3) . .
C22 C23 C24 C19 0.4(3) . .
C22 C23 C24 C11 178.69(19) . .
C20 C19 C24 C23 0.7(3) . .
C18 C19 C24 C23 179.42(19) . .
C20 C19 C24 C11 -177.81(19) . .
C18 C19 C24 C11 0.9(3) . .
C12 C11 C24 C23 -122.9(2) . .
C10 C11 C24 C23 125.1(2) . .
C12 C11 C24 C19 55.5(2) . .
C10 C11 C24 C19 -56.6(2) . .
C9 C10 C25 C9 0.6(4) . 2_655
C11 C10 C25 C9 -177.8(2) . 2_655
C9 C10 C25 C18 178.3(2) . .
C11 C10 C25 C18 -0.1(3) . .
C19 C18 C25 C9 122.1(2) . 2_655
C17 C18 C25 C9 -126.1(2) . 2_655
C19 C18 C25 C10 -55.5(2) . .
C17 C18 C25 C10 56.3(2) . .
C3' C2' C1' C2'A 4.1(7) . .
C3' C2' C1' C9' -175.1(3) . .
C3' C2' C1' S2A -173(2) . .
C3' C2' C1' S2 -0.4(7) . .
C8' C2'A C1' C2' -5.7(8) . .
C8' C2'A C1' C9' 173.5(4) . .
C8' C2'A C1' S2A -4.9(9) . .
C8' C2'A C1' S2 159(2) . .
C3' S2A C1' C2' 4.8(15) . .
C3' S2A C1' C2'A 2.0(5) . .
C3' S2A C1' C9' -176.69(18) . .
C3' S2A C1' S2 -3.6(2) . .
C8' S2 C1' C2' 1.8(4) . .
C8' S2 C1' C2'A -14.5(15) . .
C8' S2 C1' C9' 177.50(17) . .
C8' S2 C1' S2A 4.2(2) . .
C1' C2' C3' C4' 177.7(3) . .
C1' C2' C3' C8' -1.6(7) . .
C1' C2' C3' S2A 174.1(18) . .
C1' S2A C3' C4' 178.9(2) . .
C1' S2A C3' C8' 1.0(3) . .
C1' S2A C3' C2' -3.9(12) . .
C8' C3' C4' C5' -1.9(3) . .
C2' C3' C4' C5' 178.9(5) . .
S2A C3' C4' C5' -179.8(2) . .
C3' C4' C5' C6' 0.0(4) . .
C4' C5' C6' C7' 1.4(4) . .
C5' C6' C7' C8' -0.8(4) . .
C6' C7' C8' C3' -1.2(4) . .
C6' C7' C8' C2'A -175.4(6) . .
C6' C7' C8' S2 177.69(19) . .
C4' C3' C8' C7' 2.5(3) . .
C2' C3' C8' C7' -178.0(4) . .
S2A C3' C8' C7' -179.6(2) . .
C4' C3' C8' C2'A 178.9(4) . .
C2' C3' C8' C2'A -1.7(5) . .
S2A C3' C8' C2'A -3.3(5) . .
C4' C3' C8' S2 -176.41(18) . .
C2' C3' C8' S2 3.0(4) . .
S2A C3' C8' S2 1.5(3) . .
C1' C2'A C8' C7' -179.9(4) . .
C1' C2'A C8' C3' 5.1(8) . .
C1' C2'A C8' S2 -161.7(18) . .
C1' S2 C8' C7' 178.1(2) . .
C1' S2 C8' C3' -2.96(19) . .
C1' S2 C8' C2'A 11.7(12) . .
C2' C1' C9' C25' -103.8(5) . 2_756
C2'A C1' C9' C25' 77.3(6) . 2_756
S2A C1' C9' C25' -104.4(2) . 2_756
S2 C1' C9' C25' 81.8(2) . 2_756
C2' C1' C9' C10' 80.6(5) . .
C2'A C1' C9' C10' -98.4(6) . .
S2A C1' C9' C10' 80.0(3) . .
S2 C1' C9' C10' -93.9(2) . .
C25' C9' C10' C25' -0.4(3) 2_756 .
C1' C9' C10' C25' 175.4(2) . .
C25' C9' C10' C11' 178.4(2) 2_756 .
C1' C9' C10' C11' -5.8(3) . .
C25' C10' C11' C12' -57.0(2) . .
C9' C10' C11' C12' 124.1(2) . .
C25' C10' C11' C24' 54.2(2) . .
C9' C10' C11' C24' -124.7(2) . .
C10' C11' C12' C13' -126.1(2) . .
C24' C11' C12' C13' 121.9(2) . .
C10' C11' C12' C17' 56.5(2) . .
C24' C11' C12' C17' -55.5(2) . .
C17' C12' C13' C14' 1.3(3) . .
C11' C12' C13' C14' -175.88(19) . .
C12' C13' C14' C15' 0.0(3) . .
C13' C14' C15' C16' -0.6(3) . .
C14' C15' C16' C17' -0.1(3) . .
C15' C16' C17' C12' 1.5(3) . .
C15' C16' C17' C18' 177.94(19) . .
C13' C12' C17' C16' -2.1(3) . .
C11' C12' C17' C16' 175.42(18) . .
C13' C12' C17' C18' -179.03(18) . .
C11' C12' C17' C18' -1.5(2) . .
C16' C17' C18' C19' -118.7(2) . .
C12' C17' C18' C19' 58.0(2) . .
C16' C17' C18' C25' 129.7(2) . .
C12' C17' C18' C25' -53.6(2) . .
C17' C18' C19' C20' 120.0(2) . .
C25' C18' C19' C20' -127.1(2) . .
C17' C18' C19' C24' -57.5(2) . .
C25' C18' C19' C24' 55.4(2) . .
C24' C19' C20' C21' 0.2(3) . .
C18' C19' C20' C21' -177.1(2) . .
C19' C20' C21' C22' -1.0(4) . .
C20' C21' C22' C23' 1.1(4) . .
C21' C22' C23' C24' -0.4(4) . .
C22' C23' C24' C19' -0.4(3) . .
C22' C23' C24' C11' 176.4(2) . .
C20' C19' C24' C23' 0.5(3) . .
C18' C19' C24' C23' 178.1(2) . .
C20' C19' C24' C11' -176.7(2) . .
C18' C19' C24' C11' 0.9(3) . .
C12' C11' C24' C23' -121.0(2) . .
C10' C11' C24' C23' 127.0(2) . .
C12' C11' C24' C19' 56.0(2) . .
C10' C11' C24' C19' -56.0(2) . .
C9' C10' C25' C9' 0.4(4) . 2_756
C11' C10' C25' C9' -178.53(19) . 2_756
C9' C10' C25' C18' -178.89(19) . .
C11' C10' C25' C18' 2.2(3) . .
C19' C18' C25' C10' -57.3(2) . .
C17' C18' C25' C10' 53.1(2) . .
C19' C18' C25' C9' 123.4(2) . 2_756
C17' C18' C25' C9' -126.1(2) . 2_756
O2A N1A C1A C6A -14.1(4) . .
O1A N1A C1A C6A 166.8(2) . .
O2A N1A C1A C2A 165.2(2) . .
O1A N1A C1A C2A -13.8(4) . .
C6A C1A C2A C3A 0.6(4) . .
N1A C1A C2A C3A -178.8(2) . .
C1A C2A C3A C4A -1.6(4) . .
C2A C3A C4A C5A 1.0(5) . .
C3A C4A C5A C6A 0.7(5) . .
C2A C1A C6A C5A 1.1(4) . .
N1A C1A C6A C5A -179.6(2) . .
C4A C5A C6A C1A -1.7(4) . .
O1B N1B C1B C2B 173.9(3) . .
O2B N1B C1B C2B -7.6(5) . .
O1B N1B C1B C6B -6.7(4) . .
O2B N1B C1B C6B 171.9(3) . .
C6B C1B C2B C3B 0.8(6) . .
N1B C1B C2B C3B -179.8(4) . .
C1B C2B C3B C4B -0.4(7) . .
C2B C3B C4B C5B 0.1(7) . .
C3B C4B C5B C6B -0.3(6) . .
C2B C1B C6B C5B -1.0(5) . .
N1B C1B C6B C5B 179.6(3) . .
C4B C5B C6B C1B 0.7(5) . .
