#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506997.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_4506997
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 S4, 4 C6 H6'
_chemical_formula_sum            'C74 H54 S4'
_chemical_formula_weight         1071.41
_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                116.148(3)
_cell_angle_beta                 89.981(3)
_cell_angle_gamma                91.659(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3310(10)
_cell_length_b                   15.4300(10)
_cell_length_c                   15.7140(10)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2900.0(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4573
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.3355
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                2816
_reflns_number_total             9939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301238e_si_003.cif
_cod_data_source_block           2.4C6H6
_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               4506997
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 -0.0801(2) 0.3254(2) -0.1266(2) 0.0599(10) Uani 0.89 1 d PDU A 1
C1 C -0.1257(6) 0.2104(6) -0.1613(6) 0.072(4) Uani 0.89 1 d PDU A 1
H1 H -0.1950 0.1923 -0.1686 0.086 Uiso 0.89 1 calc PR A 1
C2 C -0.0486(8) 0.1459(5) -0.1777(7) 0.086(4) Uani 0.89 1 d PDU A 1
H2 H -0.0576 0.0784 -0.1975 0.103 Uiso 0.89 1 calc PR A 1
C3 C 0.0466(6) 0.1974(6) -0.1599(7) 0.049(3) Uani 0.89 1 d PDU A 1
H3 H 0.1086 0.1663 -0.1670 0.059 Uiso 0.89 1 calc PR A 1
S1F S 0.028(2) 0.1739(9) -0.164(3) 0.055 Uiso 0.11 1 d PD A 2
C1F C -0.100(2) 0.179(2) -0.156(5) 0.055 Uiso 0.11 1 d PD A 2
H1F H -0.1435 0.1246 -0.1681 0.066 Uiso 0.11 1 calc PR A 2
C2F C -0.1328(8) 0.274(3) -0.128(5) 0.055 Uiso 0.11 1 d PD A 2
H2F H -0.2006 0.2930 -0.1194 0.066 Uiso 0.11 1 calc PR A 2
C3F C -0.0467(13) 0.3374(17) -0.116(3) 0.055 Uiso 0.11 1 d PD A 2
H3F H -0.0516 0.4046 -0.0972 0.066 Uiso 0.11 1 calc PR A 2
C4 C 0.0411(5) 0.2927(6) -0.1325(5) 0.043(3) Uani 1 1 d DU . .
C5 C 0.1247(6) 0.3627(7) -0.1075(6) 0.033(2) Uani 1 1 d U A .
S2 S 0.24119(17) 0.33284(18) -0.08324(17) 0.0437(7) Uani 1 1 d U . .
C6 C 0.1283(6) 0.4535(7) -0.0991(6) 0.041(3) Uani 1 1 d U . .
H6A H 0.0709 0.4819 -0.1124 0.049 Uiso 1 1 d R A .
C7 C 0.2216(6) 0.5013(7) -0.0721(6) 0.040(3) Uani 1 1 d U A .
H7A H 0.2343 0.5666 -0.0621 0.048 Uiso 1 1 d R . .
C8 C 0.2921(6) 0.4449(6) -0.0612(5) 0.030(2) Uani 1 1 d U A .
C9 C 0.3978(6) 0.4716(6) -0.0299(6) 0.030(2) Uani 1 1 d U . .
C10 C 0.4299(6) 0.4919(6) 0.0621(6) 0.031(2) Uani 1 1 d U A .
C11 C 0.3648(6) 0.4911(6) 0.1415(6) 0.035(2) Uani 1 1 d U . .
H11A H 0.2967 0.4714 0.1207 0.042 Uiso 1 1 d R A .
C12 C 0.3727(6) 0.5919(6) 0.2213(6) 0.030(2) Uani 1 1 d U A .
C13 C 0.2956(6) 0.6529(7) 0.2636(6) 0.040(3) Uani 1 1 d U . .
H13A H 0.2272 0.6327 0.2441 0.048 Uiso 1 1 d R A .
C14 C 0.3165(7) 0.7438(7) 0.3370(6) 0.047(3) Uani 1 1 d U A .
H14A H 0.2630 0.7859 0.3688 0.056 Uiso 1 1 d R . .
C15 C 0.4159(7) 0.7744(7) 0.3649(6) 0.044(3) Uani 1 1 d U . .
H15A H 0.4288 0.8391 0.4127 0.053 Uiso 1 1 d R A .
C16 C 0.4947(6) 0.7139(7) 0.3226(6) 0.037(2) Uani 1 1 d U A .
H16A H 0.5629 0.7330 0.3438 0.044 Uiso 1 1 d R . .
C17 C 0.4724(6) 0.6235(7) 0.2509(6) 0.033(2) Uani 1 1 d U . .
C18 C 0.5480(6) 0.5445(6) 0.1955(5) 0.035(2) Uani 1 1 d U A .
H18A H 0.6159 0.5646 0.2170 0.042 Uiso 1 1 d R . .
C19 C 0.5144(6) 0.4557(6) 0.2068(5) 0.029(2) Uani 1 1 d U . .
C20 C 0.5720(7) 0.4052(7) 0.2432(6) 0.047(3) Uani 1 1 d U A .
H20A H 0.6392 0.4263 0.2665 0.056 Uiso 1 1 d R . .
C21 C 0.5280(7) 0.3238(7) 0.2481(6) 0.050(3) Uani 1 1 d U . .
H21A H 0.5662 0.2862 0.2708 0.060 Uiso 1 1 d R A .
C22 C 0.4317(7) 0.2950(7) 0.2189(6) 0.052(3) Uani 1 1 d U A .
H22A H 0.4034 0.2390 0.2230 0.062 Uiso 1 1 d R . .
C23 C 0.3737(7) 0.3456(7) 0.1819(6) 0.042(3) Uani 1 1 d U . .
H23A H 0.3052 0.3253 0.1629 0.050 Uiso 1 1 d R A .
C24 C 0.4145(6) 0.4241(7) 0.1751(5) 0.033(2) Uani 1 1 d U A .
C25 C 0.5315(6) 0.5212(6) 0.0920(6) 0.033(2) Uani 1 1 d U . .
S1A S 0.4210(2) 0.3284(2) 0.4818(2) 0.0591(10) Uani 0.89 1 d PDU B 1
C1A C 0.3744(5) 0.2125(6) 0.4263(6) 0.068(4) Uani 0.89 1 d PDU B 1
H1A H 0.3050 0.1948 0.4207 0.082 Uiso 0.89 1 calc PR B 1
C2A C 0.4513(7) 0.1469(5) 0.3901(7) 0.067(4) Uani 0.89 1 d PDU B 1
H2A H 0.4417 0.0788 0.3566 0.081 Uiso 0.89 1 calc PR B 1
C3A C 0.5469(6) 0.1975(6) 0.4107(6) 0.042(3) Uani 0.89 1 d PDU B 1
H3A H 0.6087 0.1656 0.3919 0.051 Uiso 0.89 1 calc PR B 1
S1G S 0.536(2) 0.1741(9) 0.388(2) 0.053 Uiso 0.11 1 d PD B 2
C1G C 0.408(2) 0.169(2) 0.389(4) 0.053 Uiso 0.11 1 d PD B 2
H1G H 0.3681 0.1118 0.3562 0.064 Uiso 0.11 1 calc PR B 2
C2G C 0.3688(8) 0.261(3) 0.445(5) 0.053 Uiso 0.11 1 d PD B 2
H2G H 0.2995 0.2749 0.4551 0.064 Uiso 0.11 1 calc PR B 2
C3G C 0.4505(12) 0.3312(18) 0.484(3) 0.053 Uiso 0.11 1 d PD B 2
H3G H 0.4408 0.3977 0.5237 0.064 Uiso 0.11 1 calc PR B 2
C4A C 0.5413(4) 0.2937(5) 0.4590(5) 0.039(3) Uani 1 1 d DU . .
C5A C 0.6245(6) 0.3630(7) 0.4918(6) 0.034(2) Uani 1 1 d U B .
S2A S 0.74179(17) 0.33500(19) 0.44180(17) 0.0450(7) Uani 1 1 d U . .
C6A C 0.6259(6) 0.4557(7) 0.5579(6) 0.038(2) Uani 1 1 d U . .
H6AA H 0.5677 0.4853 0.5939 0.045 Uiso 1 1 d R B .
C7A C 0.7209(6) 0.5042(7) 0.5713(6) 0.042(3) Uani 1 1 d U B .
H7AA H 0.7334 0.5700 0.6171 0.050 Uiso 1 1 d R . .
C8A C 0.7905(6) 0.4489(6) 0.5128(5) 0.029(2) Uani 1 1 d U B .
C9A C 0.8969(6) 0.4738(6) 0.5059(6) 0.028(2) Uani 1 1 d U . .
C10A C 0.9305(6) 0.4965(6) 0.4331(6) 0.029(2) Uani 1 1 d U B .
C11A C 0.8646(6) 0.4970(6) 0.3534(5) 0.029(2) Uani 1 1 d U . .
H11B H 0.7961 0.4783 0.3574 0.035 Uiso 1 1 d R B .
C12A C 0.8774(6) 0.5985(6) 0.3598(5) 0.031(2) Uani 1 1 d U B .
C13A C 0.8005(7) 0.6588(7) 0.3662(6) 0.045(3) Uani 1 1 d U . .
H13B H 0.7315 0.6392 0.3665 0.054 Uiso 1 1 d R B .
C14A C 0.8264(8) 0.7492(8) 0.3707(6) 0.053(3) Uani 1 1 d U B .
H14B H 0.7740 0.7926 0.3758 0.064 Uiso 1 1 d R . .
C15A C 0.9237(7) 0.7780(7) 0.3695(6) 0.045(3) Uani 1 1 d U . .
H15B H 0.9370 0.8410 0.3731 0.054 Uiso 1 1 d R B .
C16A C 1.0013(6) 0.7160(7) 0.3617(5) 0.035(2) Uani 1 1 d U B .
H16B H 1.0702 0.7364 0.3625 0.042 Uiso 1 1 d R . .
C17A C 0.9772(6) 0.6258(7) 0.3551(5) 0.034(2) Uani 1 1 d U . .
C18A C 1.0485(6) 0.5453(6) 0.3438(6) 0.034(2) Uani 1 1 d U B .
H18B H 1.1174 0.5627 0.3394 0.040 Uiso 1 1 d R . .
C19A C 1.0135(6) 0.4581(6) 0.2561(6) 0.031(2) Uani 1 1 d U . .
C20A C 1.0706(6) 0.4067(7) 0.1761(6) 0.040(3) Uani 1 1 d U B .
H20B H 1.1391 0.4259 0.1728 0.048 Uiso 1 1 d R . .
C21A C 1.0268(7) 0.3267(7) 0.1018(7) 0.049(3) Uani 1 1 d U . .
H21B H 1.0633 0.2897 0.0452 0.059 Uiso 1 1 d R B .
C22A C 0.9275(8) 0.2980(7) 0.1063(6) 0.051(3) Uani 1 1 d U B .
H22B H 0.8976 0.2428 0.0542 0.061 Uiso 1 1 d R . .
C23A C 0.8707(7) 0.3501(7) 0.1876(6) 0.038(3) Uani 1 1 d U . .
H23B H 0.8030 0.3297 0.1922 0.046 Uiso 1 1 d R B .
C24A C 0.9136(6) 0.4307(7) 0.2615(6) 0.032(2) Uani 1 1 d U B .
C25A C 1.0313(6) 0.5222(6) 0.4284(6) 0.028(2) Uani 1 1 d U . .
C1B C 0.5886(8) 0.2485(8) -0.0314(9) 0.080(4) Uani 1 1 d U . .
H1BA H 0.5736 0.3134 0.0123 0.096 Uiso 1 1 d R . .
C2B C 0.6253(9) 0.1873(10) 0.0013(8) 0.089(4) Uani 1 1 d U . .
H2BA H 0.6411 0.2096 0.0673 0.107 Uiso 1 1 d R . .
C3B C 0.6409(9) 0.0939(10) -0.0604(9) 0.092(4) Uani 1 1 d U . .
H3BA H 0.6632 0.0489 -0.0379 0.110 Uiso 1 1 d R . .
C4B C 0.6213(8) 0.0608(9) -0.1552(8) 0.088(4) Uani 1 1 d U . .
H4BA H 0.6349 -0.0047 -0.1985 0.105 Uiso 1 1 d R . .
C5B C 0.5874(8) 0.1241(9) -0.1873(8) 0.079(4) Uani 1 1 d U . .
H5BA H 0.5757 0.1021 -0.2540 0.094 Uiso 1 1 d R . .
C6B C 0.5691(8) 0.2182(9) -0.1259(9) 0.077(4) Uani 1 1 d U . .
H6BA H 0.5440 0.2621 -0.1485 0.092 Uiso 1 1 d R . .
C1C C 0.7610(12) -0.0882(10) 0.0406(9) 0.099(5) Uani 1 1 d U . .
H1CA H 0.7690 -0.1534 -0.0065 0.119 Uiso 1 1 d R . .
C2C C 0.8454(12) -0.0295(12) 0.0672(10) 0.121(5) Uani 1 1 d U . .
H2CA H 0.9094 -0.0528 0.0401 0.145 Uiso 1 1 d R . .
C3C C 0.8330(12) 0.0676(12) 0.1384(11) 0.126(6) Uani 1 1 d U . .
H3CA H 0.8888 0.1132 0.1593 0.151 Uiso 1 1 d R . .
C4C C 0.7410(12) 0.0937(10) 0.1702(9) 0.100(5) Uani 1 1 d U . .
H4CA H 0.7364 0.1585 0.2192 0.120 Uiso 1 1 d R . .
C5C C 0.6553(12) 0.0410(12) 0.1463(10) 0.117(5) Uani 1 1 d U . .
H5CA H 0.5924 0.0682 0.1729 0.141 Uiso 1 1 d R . .
C6C C 0.6668(11) -0.0555(11) 0.0833(10) 0.114(5) Uani 1 1 d U . .
H6CA H 0.6109 -0.1010 0.0639 0.137 Uiso 1 1 d R . .
C1D C 0.6632(10) -0.0337(9) 0.4416(11) 0.095(4) Uani 1 1 d U . .
H1DA H 0.5971 -0.0567 0.4473 0.114 Uiso 1 1 d R . .
C2D C 0.6933(13) -0.0341(10) 0.3550(11) 0.129(6) Uani 1 1 d U . .
H2DA H 0.6507 -0.0598 0.2996 0.155 Uiso 1 1 d R . .
C3D C 0.7945(12) 0.0083(10) 0.3600(11) 0.106(5) Uani 1 1 d U . .
H3DA H 0.8225 0.0099 0.3044 0.128 Uiso 1 1 d R . .
C4D C 0.8482(12) 0.0382(11) 0.4377(14) 0.128(6) Uani 1 1 d U . .
H4DA H 0.9107 0.0705 0.4372 0.154 Uiso 1 1 d R . .
C5D C 0.8193(13) 0.0336(10) 0.5124(12) 0.115(5) Uani 1 1 d U . .
H5DA H 0.8665 0.0531 0.5641 0.139 Uiso 1 1 d R . .
C6D C 0.7270(11) 0.0002(9) 0.5151(10) 0.087(4) Uani 1 1 d U . .
H6DA H 0.7037 -0.0002 0.5728 0.104 Uiso 1 1 d R . .
C1E C 0.8759(9) -0.1920(10) -0.2282(9) 0.086(4) Uani 1 1 d U . .
H1EA H 0.8708 -0.2122 -0.1786 0.103 Uiso 1 1 d R . .
C2E C 0.8338(9) -0.1109(9) -0.2204(9) 0.094(4) Uani 1 1 d U . .
H2EA H 0.7972 -0.0734 -0.1640 0.113 Uiso 1 1 d R . .
C3E C 0.8393(9) -0.0844(9) -0.2931(9) 0.083(4) Uani 1 1 d U . .
H3EA H 0.8097 -0.0262 -0.2876 0.100 Uiso 1 1 d R . .
C4E C 0.8950(9) -0.1386(10) -0.3698(9) 0.088(4) Uani 1 1 d U . .
H4EA H 0.9034 -0.1208 -0.4208 0.105 Uiso 1 1 d R . .
C5E C 0.9368(9) -0.2186(10) -0.3783(9) 0.092(4) Uani 1 1 d U . .
H5EA H 0.9710 -0.2590 -0.4352 0.110 Uiso 1 1 d R . .
C6E C 0.9264(10) -0.2454(9) -0.3089(11) 0.106(5) Uani 1 1 d U . .
H6EA H 0.9582 -0.3029 -0.3152 0.127 Uiso 1 1 d 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'
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
C4 S1 C1 93.0(3) .
C2 C1 S1 111.7(5) .
C2 C1 H1 124.2 .
S1 C1 H1 124.2 .
C1 C2 C3 109.4(5) .
C1 C2 H2 125.3 .
C3 C2 H2 125.3 .
C4 C3 C2 114.9(6) .
C4 C3 H3 122.5 .
C2 C3 H3 122.5 .
C4 S1F C1F 92.7(4) .
C2F C1F S1F 111.4(5) .
C2F C1F H1F 124.3 .
S1F C1F H1F 124.3 .
C1F C2F C3F 109.1(6) .
C1F C2F H2F 125.4 .
C3F C2F H2F 125.4 .
C4 C3F C2F 113.8(6) .
C4 C3F H3F 123.1 .
C2F C3F H3F 123.1 .
C3F C4 C3 122.3(12) .
C3F C4 C5 110.6(13) .
C3 C4 C5 126.8(7) .
C3F C4 S1F 113.0(6) .
C3 C4 S1F 9.4(11) .
C5 C4 S1F 136.0(12) .
C3F C4 S1 12.2(13) .
C3 C4 S1 111.0(5) .
C5 C4 S1 122.2(6) .
S1F C4 S1 101.8(10) .
C6 C5 C4 130.3(8) .
C6 C5 S2 109.9(7) .
C4 C5 S2 119.8(7) .
C5 S2 C8 92.0(4) .
C5 C6 C7 115.0(8) .
C5 C6 H6A 121.8 .
C7 C6 H6A 123.2 .
C8 C7 C6 112.3(9) .
C8 C7 H7A 124.0 .
C6 C7 H7A 123.7 .
C7 C8 C9 127.8(8) .
C7 C8 S2 110.8(6) .
C9 C8 S2 121.3(6) .
C25 C9 C10 118.0(8) 2_665
C25 C9 C8 120.0(7) 2_665
C10 C9 C8 121.9(8) .
C9 C10 C25 121.0(8) .
C9 C10 C11 126.6(8) .
C25 C10 C11 112.4(8) .
C12 C11 C24 107.6(6) .
C12 C11 C10 106.3(7) .
C24 C11 C10 106.2(6) .
C12 C11 H11A 112.1 .
C24 C11 H11A 112.5 .
C10 C11 H11A 111.7 .
C13 C12 C17 119.6(9) .
C13 C12 C11 127.4(8) .
C17 C12 C11 113.0(7) .
C12 C13 C14 119.7(8) .
C12 C13 H13A 120.7 .
C14 C13 H13A 119.6 .
C13 C14 C15 120.0(8) .
C13 C14 H14A 120.4 .
C15 C14 H14A 119.6 .
C16 C15 C14 121.1(9) .
C16 C15 H15A 120.4 .
C14 C15 H15A 118.5 .
C17 C16 C15 118.1(8) .
C17 C16 H16A 120.3 .
C15 C16 H16A 121.6 .
C16 C17 C12 121.5(8) .
C16 C17 C18 126.7(8) .
C12 C17 C18 111.8(8) .
C19 C18 C25 106.8(7) .
C19 C18 C17 106.4(7) .
C25 C18 C17 105.4(6) .
C19 C18 H18A 112.4 .
C25 C18 H18A 113.1 .
C17 C18 H18A 112.3 .
C20 C19 C24 120.1(9) .
C20 C19 C18 126.3(8) .
C24 C19 C18 113.6(7) .
C19 C20 C21 118.3(9) .
C19 C20 H20A 121.6 .
C21 C20 H20A 120.1 .
C22 C21 C20 121.0(9) .
C22 C21 H21A 118.5 .
C20 C21 H21A 120.4 .
C21 C22 C23 120.7(10) .
C21 C22 H22A 119.3 .
C23 C22 H22A 120.0 .
C24 C23 C22 119.7(9) .
C24 C23 H23A 120.4 .
C22 C23 H23A 119.8 .
C23 C24 C19 120.1(8) .
C23 C24 C11 128.5(8) .
C19 C24 C11 111.3(8) .
C9 C25 C10 120.9(8) 2_665
C9 C25 C18 127.1(8) 2_665
C10 C25 C18 111.9(8) .
C4A S1A C1A 92.8(3) .
C2A C1A S1A 111.3(5) .
C2A C1A H1A 124.3 .
S1A C1A H1A 124.3 .
C1A C2A C3A 110.1(5) .
C1A C2A H2A 125.0 .
C3A C2A H2A 125.0 .
C4A C3A C2A 114.0(6) .
C4A C3A H3A 123.0 .
C2A C3A H3A 123.0 .
C4A S1G C1G 92.5(4) .
C2G C1G S1G 111.5(5) .
C2G C1G H1G 124.2 .
S1G C1G H1G 124.2 .
C1G C2G C3G 109.2(6) .
C1G C2G H2G 125.4 .
C3G C2G H2G 125.4 .
C4A C3G C2G 113.8(6) .
C4A C3G H3G 123.1 .
C2G C3G H3G 123.1 .
C3G C4A C3A 118.2(12) .
C3G C4A C5A 115.1(13) .
C3A C4A C5A 126.7(7) .
C3G C4A S1G 113.0(6) .
C3A C4A S1G 8.0(13) .
C5A C4A S1G 131.8(12) .
C3G C4A S1A 6.6(12) .
C3A C4A S1A 111.8(5) .
C5A C4A S1A 121.5(6) .
S1G C4A S1A 106.5(10) .
C6A C5A C4A 129.1(8) .
C6A C5A S2A 109.5(7) .
C4A C5A S2A 121.4(6) .
C8A S2A C5A 92.5(4) .
C5A C6A C7A 114.3(8) .
C5A C6A H6AA 122.4 .
C7A C6A H6AA 123.3 .
C8A C7A C6A 112.8(9) .
C8A C7A H7AA 123.7 .
C6A C7A H7AA 123.5 .
C7A C8A C9A 128.5(9) .
C7A C8A S2A 110.9(7) .
C9A C8A S2A 120.5(6) .
C25A C9A C10A 116.4(8) 2_766
C25A C9A C8A 122.0(7) 2_766
C10A C9A C8A 121.6(7) .
C9A C10A C25A 121.1(7) .
C9A C10A C11A 125.4(8) .
C25A C10A C11A 113.5(8) .
C24A C11A C12A 105.4(7) .
C24A C11A C10A 106.1(6) .
C12A C11A C10A 105.8(7) .
C24A C11A H11B 113.0 .
C12A C11A H11B 113.6 .
C10A C11A H11B 112.2 .
C13A C12A C17A 121.0(9) .
C13A C12A C11A 125.5(8) .
C17A C12A C11A 113.5(7) .
C12A C13A C14A 117.6(9) .
C12A C13A H13B 121.4 .
C14A C13A H13B 121.0 .
C15A C14A C13A 121.9(9) .
C15A C14A H14B 119.2 .
C13A C14A H14B 118.9 .
C14A C15A C16A 120.2(10) .
C14A C15A H15B 118.3 .
C16A C15A H15B 121.5 .
C17A C16A C15A 118.7(9) .
C17A C16A H16B 120.5 .
C15A C16A H16B 120.8 .
C16A C17A C12A 120.5(8) .
C16A C17A C18A 128.1(8) .
C12A C17A C18A 111.4(8) .
C19A C18A C17A 105.9(6) .
C19A C18A C25A 107.3(7) .
C17A C18A C25A 107.1(6) .
C19A C18A H18B 111.7 .
C17A C18A H18B 112.4 .
C25A C18A H18B 112.1 .
C20A C19A C24A 121.2(9) .
C20A C19A C18A 126.1(8) .
C24A C19A C18A 112.7(7) .
C21A C20A C19A 118.5(9) .
C21A C20A H20B 120.6 .
C19A C20A H20B 120.8 .
C20A C21A C22A 121.0(9) .
C20A C21A H21B 121.2 .
C22A C21A H21B 117.8 .
C21A C22A C23A 120.0(10) .
C21A C22A H22B 120.3 .
C23A C22A H22B 119.6 .
C24A C23A C22A 119.3(9) .
C24A C23A H23B 120.1 .
C22A C23A H23B 120.6 .
C23A C24A C19A 119.9(8) .
C23A C24A C11A 127.3(8) .
C19A C24A C11A 112.8(8) .
C9A C25A C10A 122.4(8) 2_766
C9A C25A C18A 126.4(8) 2_766
C10A C25A C18A 111.1(7) .
C2B C1B C6B 121.1(11) .
C2B C1B H1BA 120.0 .
C6B C1B H1BA 118.9 .
C3B C2B C1B 119.7(11) .
C3B C2B H2BA 119.6 .
C1B C2B H2BA 120.7 .
C2B C3B C4B 120.8(12) .
C2B C3B H3BA 120.7 .
C4B C3B H3BA 118.5 .
C3B C4B C5B 118.8(12) .
C3B C4B H4BA 120.2 .
C5B C4B H4BA 121.0 .
C6B C5B C4B 121.3(11) .
C6B C5B H5BA 119.4 .
C4B C5B H5BA 119.3 .
C1B C6B C5B 118.4(11) .
C1B C6B H6BA 120.6 .
C5B C6B H6BA 121.1 .
C2C C1C C6C 121.7(14) .
C2C C1C H1CA 116.7 .
C6C C1C H1CA 121.5 .
C1C C2C C3C 116.3(15) .
C1C C2C H2CA 121.3 .
C3C C2C H2CA 122.3 .
C4C C3C C2C 117.9(16) .
C4C C3C H3CA 121.2 .
C2C C3C H3CA 120.8 .
C3C C4C C5C 128.9(16) .
C3C C4C H4CA 115.1 .
C5C C4C H4CA 115.9 .
C4C C5C C6C 114.2(15) .
C4C C5C H5CA 121.6 .
C6C C5C H5CA 124.1 .
C5C C6C C1C 120.5(15) .
C5C C6C H6CA 121.5 .
C1C C6C H6CA 117.9 .
C6D C1D C2D 119.4(15) .
C6D C1D H1DA 120.5 .
C2D C1D H1DA 120.1 .
C1D C2D C3D 113.1(13) .
C1D C2D H2DA 122.2 .
C3D C2D H2DA 124.8 .
C4D C3D C2D 120.2(15) .
C4D C3D H3DA 120.2 .
C2D C3D H3DA 119.5 .
C5D C4D C3D 124.3(19) .
C5D C4D H4DA 120.5 .
C3D C4D H4DA 115.0 .
C4D C5D C6D 119.2(18) .
C4D C5D H5DA 117.7 .
C6D C5D H5DA 123.0 .
C5D C6D C1D 123.7(15) .
C5D C6D H6DA 119.4 .
C1D C6D H6DA 116.9 .
C2E C1E C6E 118.1(12) .
C2E C1E H1EA 121.4 .
C6E C1E H1EA 120.5 .
C1E C2E C3E 120.7(12) .
C1E C2E H2EA 118.5 .
C3E C2E H2EA 120.7 .
C4E C3E C2E 118.0(11) .
C4E C3E H3EA 120.8 .
C2E C3E H3EA 121.0 .
C5E C4E C3E 121.6(12) .
C5E C4E H4EA 117.8 .
C3E C4E H4EA 120.6 .
C4E C5E C6E 119.2(13) .
C4E C5E H5EA 120.6 .
C6E C5E H5EA 120.1 .
C5E C6E C1E 122.2(13) .
C5E C6E H6EA 118.5 .
C1E C6E H6EA 119.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.697(6) .
S1 C1 1.704(7) .
C1 C2 1.395(8) .
C1 H1 0.9500 .
C2 C3 1.437(8) .
C2 H2 0.9500 .
C3 C4 1.343(7) .
C3 H3 0.9500 .
S1F C4 1.680(9) .
S1F C1F 1.707(9) .
C1F C2F 1.421(9) .
C1F H1F 0.9500 .
C2F C3F 1.441(9) .
C2F H2F 0.9500 .
C3F C4 1.342(9) .
C3F H3F 0.9500 .
C4 C5 1.456(10) .
C5 C6 1.347(11) .
C5 S2 1.723(8) .
S2 C8 1.725(9) .
C6 C7 1.393(11) .
C6 H6A 0.9601 .
C7 C8 1.361(10) .
C7 H7A 0.9601 .
C8 C9 1.477(10) .
C9 C25 1.394(11) 2_665
C9 C10 1.401(10) .
C10 C25 1.428(11) .
C10 C11 1.523(11) .
C11 C12 1.509(10) .
C11 C24 1.519(10) .
C11 H11A 0.9600 .
C12 C13 1.373(10) .
C12 C17 1.409(11) .
C13 C14 1.388(11) .
C13 H13A 0.9600 .
C14 C15 1.396(11) .
C14 H14A 0.9600 .
C15 C16 1.388(10) .
C15 H15A 0.9599 .
C16 C17 1.377(11) .
C16 H16A 0.9600 .
C17 C18 1.547(10) .
C18 C19 1.511(11) .
C18 C25 1.518(10) .
C18 H18A 0.9600 .
C19 C20 1.397(10) .
C19 C24 1.417(11) .
C20 C21 1.404(12) .
C20 H20A 0.9602 .
C21 C22 1.358(12) .
C21 H21A 0.9599 .
C22 C23 1.407(11) .
C22 H22A 0.9602 .
C23 C24 1.360(11) .
C23 H23A 0.9600 .
C25 C9 1.394(11) 2_665
S1A C4A 1.693(6) .
S1A C1A 1.705(7) .
C1A C2A 1.397(7) .
C1A H1A 0.9500 .
C2A C3A 1.434(8) .
C2A H2A 0.9500 .
C3A C4A 1.342(7) .
C3A H3A 0.9500 .
S1G C4A 1.683(9) .
S1G C1G 1.708(9) .
C1G C2G 1.419(9) .
C1G H1G 0.9500 .
C2G C3G 1.440(9) .
C2G H2G 0.9500 .
C3G C4A 1.340(9) .
C3G H3G 0.9500 .
C4A C5A 1.444(10) .
C5A C6A 1.346(11) .
C5A S2A 1.729(8) .
S2A C8A 1.722(9) .
C6A C7A 1.420(11) .
C6A H6AA 0.9600 .
C7A C8A 1.338(10) .
C7A H7AA 0.9599 .
C8A C9A 1.475(11) .
C9A C25A 1.389(10) 2_766
C9A C10A 1.405(10) .
C10A C25A 1.400(11) .
C10A C11A 1.533(10) .
C11A C24A 1.514(10) .
C11A C12A 1.530(11) .
C11A H11B 0.9600 .
C12A C13A 1.379(10) .
C12A C17A 1.396(11) .
C13A C14A 1.399(12) .
C13A H13B 0.9599 .
C14A C15A 1.362(12) .
C14A H14B 0.9599 .
C15A C16A 1.398(10) .
C15A H15B 0.9602 .
C16A C17A 1.377(11) .
C16A H16B 0.9601 .
C17A C18A 1.534(10) .
C18A C19A 1.503(11) .
C18A C25A 1.536(10) .
C18A H18B 0.9599 .
C19A C20A 1.395(10) .
C19A C24A 1.399(11) .
C20A C21A 1.385(11) .
C20A H20B 0.9600 .
C21A C22A 1.394(12) .
C21A H21B 0.9599 .
C22A C23A 1.408(11) .
C22A H22B 0.9601 .
C23A C24A 1.383(11) .
C23A H23B 0.9601 .
C25A C9A 1.389(10) 2_766
C1B C2B 1.359(13) .
C1B C6B 1.368(13) .
C1B H1BA 0.9600 .
C2B C3B 1.359(14) .
C2B H2BA 0.9601 .
C3B C4B 1.369(13) .
C3B H3BA 0.9600 .
C4B C5B 1.368(13) .
C4B H4BA 0.9600 .
C5B C6B 1.372(13) .
C5B H5BA 0.9600 .
C6B H6BA 0.9601 .
C1C C2C 1.367(17) .
C1C C6C 1.421(16) .
C1C H1CA 0.9599 .
C2C C3C 1.436(17) .
C2C H2CA 0.9599 .
C3C C4C 1.329(16) .
C3C H3CA 0.9601 .
C4C C5C 1.336(17) .
C4C H4CA 0.9599 .
C5C C6C 1.391(17) .
C5C H5CA 0.9599 .
C6C H6CA 0.9601 .
C1D C6D 1.331(14) .
C1D C2D 1.415(17) .
C1D H1DA 0.9600 .
C2D C3D 1.469(18) .
C2D H2DA 0.9600 .
C3D C4D 1.304(17) .
C3D H3DA 0.9600 .
C4D C5D 1.266(17) .
C4D H4DA 0.9600 .
C5D C6D 1.328(17) .
C5D H5DA 0.9600 .
C6D H6DA 0.9601 .
C1E C2E 1.340(14) .
C1E C6E 1.360(14) .
C1E H1EA 0.9599 .
C2E C3E 1.375(14) .
C2E H2EA 0.9602 .
C3E C4E 1.361(14) .
C3E H3EA 0.9600 .
C4E C5E 1.321(14) .
C4E H4EA 0.9599 .
C5E C6E 1.332(15) .
C5E H5EA 0.9600 .
C6E H6EA 0.9601 .
