#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109130.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_4109130
loop_
_publ_author_name
'Takashi Ooi'
'Kohsuke Ohmatsu'
'Keiji Maruoka'
_publ_section_title
;
 Catalytic Asymmetric Rearrangement of α,α-Disubstituted α-Siloxy
 Aldehydes to Optically Active Acyloins Using Axially Chiral
 Organoaluminum Lewis Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2410
_journal_page_last               2411
_journal_paper_doi               10.1021/ja063051q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C42 H23 F12 N O3 S '
_chemical_formula_sum            'C42 H23 F12 N O3 S'
_chemical_formula_weight         849.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.364(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.029(4)
_cell_length_b                   13.029(3)
_cell_length_c                   17.866(6)
_cell_measurement_reflns_used    32806
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3630.1(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16618
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1720.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       976(69)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         15200
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                15177
_reflns_number_total             15981
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja063051qsi20061220_121844.cif
_cod_data_source_block           '_ohmatsu'
_cod_original_formula_sum        'C42 H23 F12 N O3 S '
_cod_database_code               4109130
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+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
S(1) S -0.68225(4) -0.21775(6) -0.29390(4) 0.02524(15) Uani 1.00 1 d .
S(2) S -0.85539(6) -0.30473(6) -0.12258(5) 0.0371(2) Uani 1.00 1 d .
F(1) F -0.35858(13) -0.2765(2) -0.43731(17) 0.0736(8) Uani 1.00 1 d .
F(2) F -0.63529(17) -0.2858(2) -0.62995(12) 0.0584(6) Uani 1.00 1 d .
F(8) F -1.03681(16) -0.53554(18) 0.10530(12) 0.0540(6) Uani 1.00 1 d .
F(9) F -0.35667(12) -0.2670(2) -0.31799(16) 0.0636(7) Uani 1.00 1 d .
F(10) F -0.37545(13) -0.13237(19) -0.38596(18) 0.0636(7) Uani 1.00 1 d .
F(15) F -1.07391(14) -1.13966(18) -0.27444(12) 0.0519(6) Uani 1.00 1 d .
F(18) F -0.36052(18) -1.09405(17) -0.20397(14) 0.0618(7) Uani 1.00 1 d .
F(19) F -0.27223(13) -0.98288(18) -0.14122(12) 0.0505(6) Uani 1.00 1 d .
F(25) F -0.75068(16) -0.2802(3) -0.59297(12) 0.0829(9) Uani 1.00 1 d .
F(26) F -0.28946(17) -0.9946(2) -0.26367(13) 0.0651(7) Uani 1.00 1 d .
F(27) F -0.6742(2) -0.4170(2) -0.57839(13) 0.0897(9) Uani 1.00 1 d .
F(28) F -0.6757(2) -0.8078(2) -0.3584(2) 0.1124(11) Uani 1.00 1 d .
F(29) F -0.6629(2) -0.9629(2) -0.3413(2) 0.1133(12) Uani 1.00 1 d .
F(30) F -0.6015(2) -0.8908(4) -0.41653(16) 0.1321(15) Uani 1.00 1 d .
F(31) F -1.12555(16) -1.09110(17) -0.38937(13) 0.0599(6) Uani 1.00 1 d .
F(32) F -1.00990(17) -1.17808(16) -0.36234(17) 0.0617(7) Uani 1.00 1 d .
F(33) F -0.73505(14) -0.8529(2) -0.20251(18) 0.0864(9) Uani 1.00 1 d .
F(34) F -0.7516(2) -1.0104(2) -0.1831(2) 0.1039(10) Uani 1.00 1 d .
F(35) F -0.80224(14) -0.8962(2) -0.12277(12) 0.0720(8) Uani 1.00 1 d .
F(36) F -0.9655(2) -0.4064(2) 0.15408(12) 0.0820(9) Uani 1.00 1 d .
F(37) F -0.90509(17) -0.5325(2) 0.10918(14) 0.0764(9) Uani 1.00 1 d .
F(38) F -1.20286(19) -0.3959(4) -0.1983(2) 0.1299(15) Uani 1.00 1 d .
F(39) F -1.24033(19) -0.3621(5) -0.0985(2) 0.1334(17) Uani 1.00 1 d .
F(40) F -1.1996(2) -0.2483(3) -0.1550(3) 0.169(2) Uani 1.00 1 d .
O(1) O -0.8911(2) -0.24871(18) -0.19104(14) 0.0488(7) Uani 1.00 1 d .
O(2) O -0.79192(18) -0.2612(2) -0.06157(13) 0.0478(7) Uani 1.00 1 d .
O(3) O -0.86576(12) -0.57797(14) -0.24992(11) 0.0229(4) Uani 1.00 1 d .
O(4) O -0.75799(12) -0.16201(16) -0.32909(12) 0.0302(5) Uani 1.00 1 d .
O(5) O -0.62339(13) -0.18279(17) -0.22554(12) 0.0332(5) Uani 1.00 1 d .
O(6) O -0.65190(12) -0.52995(17) -0.20987(12) 0.0273(5) Uani 1.00 1 d .
N(1) N -0.81492(18) -0.4082(2) -0.15081(13) 0.0322(6) Uani 1.00 1 d .
N(2) N -0.71154(14) -0.33272(19) -0.27405(13) 0.0247(5) Uani 1.00 1 d .
C(1) C -0.98502(18) -0.8245(2) -0.33602(16) 0.0239(6) Uani 1.00 1 d .
C(2) C -1.02311(17) -0.7275(2) -0.37381(14) 0.0217(6) Uani 1.00 1 d .
C(3) C -1.07969(14) -0.5549(2) -0.37261(14) 0.0204(5) Uani 1.00 1 d .
C(4) C -1.06796(16) -0.66215(19) -0.20207(14) 0.0198(5) Uani 1.00 1 d .
C(5) C -1.18709(18) -0.6972(2) -0.11118(18) 0.0298(7) Uani 1.00 1 d .
C(6) C -1.10352(19) -0.6715(2) -0.07583(17) 0.0269(6) Uani 1.00 1 d .
C(7) C -1.04209(17) -0.65462(19) -0.12010(14) 0.0206(6) Uani 1.00 1 d .
C(8) C -0.95605(18) -0.6286(2) -0.08558(14) 0.0226(6) Uani 1.00 1 d .
C(9) C -0.89810(17) -0.6033(2) -0.12808(14) 0.0212(6) Uani 1.00 1 d .
C(10) C -0.91182(17) -0.4259(2) -0.40407(17) 0.0286(7) Uani 1.00 1 d .
C(11) C -0.37453(17) -0.5489(2) -0.28049(18) 0.0277(6) Uani 1.00 1 d .
C(12) C -0.51455(16) -0.5483(2) -0.24164(14) 0.0205(5) Uani 1.00 1 d .
C(13) C -0.60141(16) -0.5298(2) -0.26218(14) 0.0199(5) Uani 1.00 1 d .
C(14) C -0.39335(18) -0.6039(2) -0.00215(16) 0.0288(7) Uani 1.00 1 d .
C(28) C -0.80779(17) -0.5761(2) -0.08732(14) 0.0246(6) Uani 1.00 1 d .
C(30) C -0.64574(16) -0.5106(2) -0.34002(16) 0.0219(6) Uani 1.00 1 d .
C(35) C -0.53388(18) -0.7778(2) -0.24075(17) 0.0266(6) Uani 1.00 1 d .
C(37) C -1.09688(17) -0.4653(2) -0.33341(17) 0.0229(6) Uani 1.00 1 d .
C(39) C -0.46601(17) -0.5434(2) -0.29885(16) 0.0226(6) Uani 1.00 1 d .
C(40) C -0.76856(16) -0.3943(2) -0.32910(14) 0.0217(6) Uani 1.00 1 d .
C(41) C -0.42198(17) -0.5056(2) -0.02535(17) 0.0265(6) Uani 1.00 1 d .
C(43) C -0.6241(2) -0.2803(2) -0.49583(17) 0.0289(7) Uani 1.00 1 d .
C(44) C -0.47280(14) -0.5710(2) -0.15878(16) 0.0215(6) Uani 1.00 1 d .
C(45) C -0.46229(19) -0.5260(2) -0.43477(17) 0.0266(6) Uani 1.00 1 d .
C(46) C -0.85482(17) -0.3659(2) -0.35091(17) 0.0257(6) Uani 1.00 1 d .
C(48) C -0.87343(18) -0.9221(2) -0.25110(17) 0.0272(6) Uani 1.00 1 d .
C(49) C -0.50977(16) -0.5310(2) -0.37750(16) 0.0215(6) Uani 1.00 1 d .
C(50) C -1.21058(18) -0.7094(2) -0.19196(18) 0.0305(7) Uani 1.00 1 d .
C(51) C -0.77051(18) -0.4815(2) -0.09720(17) 0.0296(7) Uani 1.00 1 d .
C(52) C -1.15285(17) -0.6926(2) -0.23567(16) 0.0232(6) Uani 1.00 1 d .
C(53) C -1.03460(16) -0.6417(2) -0.33230(14) 0.0194(5) Uani 1.00 1 d .
C(54) C -0.6877(2) -0.4589(3) -0.0532(2) 0.0451(9) Uani 1.00 1 d .
C(56) C -0.46097(16) -0.4867(2) -0.10485(16) 0.0228(6) Uani 1.00 1 d .
C(57) C -0.44668(16) -0.6683(2) -0.13283(16) 0.0228(6) Uani 1.00 1 d .
C(58) C -0.92614(16) -0.60632(19) -0.21020(14) 0.0189(5) Uani 1.00 1 d .
C(59) C -0.4914(2) -0.2465(2) -0.40510(19) 0.0317(7) Uani 1.00 1 d .
C(60) C -0.60036(17) -0.5159(2) -0.39579(14) 0.0213(6) Uani 1.00 1 d .
C(61) C -0.79043(19) -0.9228(2) -0.19100(19) 0.0318(7) Uani 1.00 1 d .
C(62) C -0.79718(18) -0.5413(2) -0.41277(16) 0.0262(6) Uani 1.00 1 d .
C(63) C -0.66939(18) -0.2606(2) -0.44110(17) 0.0260(6) Uani 1.00 1 d .
C(65) C -0.53501(19) -0.2295(2) -0.34757(18) 0.0302(7) Uani 1.00 1 d .
C(66) C -1.05288(18) -0.7292(2) -0.45531(16) 0.0266(6) Uani 1.00 1 d .
C(67) C -1.00006(19) -1.0071(2) -0.32051(16) 0.0268(6) Uani 1.00 1 d .
C(68) C -1.03272(19) -0.9149(2) -0.35361(16) 0.0271(6) Uani 1.00 1 d .
C(69) C -0.73837(16) -0.4826(2) -0.35960(14) 0.0223(6) Uani 1.00 1 d .
C(70) C -0.4430(2) -0.3278(2) 0.0039(2) 0.0363(8) Uani 1.00 1 d .
C(71) C -0.45962(18) -0.7604(2) -0.18373(16) 0.0244(6) Uani 1.00 1 d .
C(72) C -0.62386(18) -0.2356(2) -0.36608(17) 0.0259(6) Uani 1.00 1 d .
C(73) C -0.40479(18) -0.6834(2) -0.05348(17) 0.0269(6) Uani 1.00 1 d .
C(74) C -0.3740(2) -0.5300(2) -0.41603(19) 0.0319(7) Uani 1.00 1 d .
C(76) C -0.90515(18) -0.8289(2) -0.28477(16) 0.0244(6) Uani 1.00 1 d .
C(78) C -0.48762(17) -0.3859(2) -0.12774(17) 0.0283(6) Uani 1.00 1 d .
C(80) C -0.48081(19) -0.3080(2) -0.07449(19) 0.0338(7) Uani 1.00 1 d .
C(81) C -0.9923(2) -0.4217(2) 0.01987(17) 0.0302(7) Uani 1.00 1 d .
C(82) C -1.00726(16) -0.63690(19) -0.24675(14) 0.0188(5) Uani 1.00 1 d .
C(84) C -0.4765(2) -0.9370(2) -0.27625(19) 0.0353(8) Uani 1.00 1 d .
C(85) C -1.14012(19) -0.3843(2) -0.37319(19) 0.0311(7) Uani 1.00 1 d .
C(86) C -0.6196(2) -0.8813(2) -0.3508(2) 0.0400(8) Uani 1.00 1 d .
C(87) C -0.39515(18) -0.8355(2) -0.17251(17) 0.0258(6) Uani 1.00 1 d .
C(88) C -0.3952(2) -0.2312(2) -0.3869(2) 0.0429(9) Uani 1.00 1 d .
C(89) C -0.4034(2) -0.9217(2) -0.21827(18) 0.0332(7) Uani 1.00 1 d .
C(90) C -0.33055(18) -0.5398(2) -0.33767(19) 0.0321(7) Uani 1.00 1 d .
C(91) C -0.9420(2) -0.3444(2) -0.08246(18) 0.0318(7) Uani 1.00 1 d .
C(92) C -1.09424(18) -0.6474(2) -0.49456(14) 0.0273(6) Uani 1.00 1 d .
C(93) C -1.10943(16) -0.5585(2) -0.45472(16) 0.0246(6) Uani 1.00 1 d .
C(94) C -1.0521(2) -1.1031(2) -0.33630(19) 0.0333(7) Uani 1.00 1 d .
C(95) C -1.15350(18) -0.4724(2) -0.49380(17) 0.0303(7) Uani 1.00 1 d .
C(96) C -0.7615(2) -0.6446(2) -0.03355(18) 0.0376(8) Uani 1.00 1 d .
C(97) C -0.9745(2) -0.4722(2) 0.09788(18) 0.0366(8) Uani 1.00 1 d .
C(98) C -1.0931(2) -0.3590(2) -0.09179(19) 0.0373(8) Uani 1.00 1 d .
C(99) C -1.0256(2) -0.3279(2) -0.12438(18) 0.0366(8) Uani 1.00 1 d .
C(100) C -0.3317(2) -0.9990(2) -0.2065(2) 0.0437(9) Uani 1.00 1 d .
C(101) C -0.6714(2) -0.3162(2) -0.57419(19) 0.0402(9) Uani 1.00 1 d .
C(103) C -1.0764(2) -0.4064(2) -0.01953(18) 0.0343(7) Uani 1.00 1 d .
C(104) C -1.16837(19) -0.3876(2) -0.45437(19) 0.0346(7) Uani 1.00 1 d .
C(106) C -0.88344(17) -0.5127(2) -0.43484(17) 0.0287(7) Uani 1.00 1 d .
C(107) C -0.41476(18) -0.4231(2) 0.02739(18) 0.0334(7) Uani 1.00 1 d .
C(108) C -0.9245(2) -0.3902(2) -0.01029(17) 0.0295(7) Uani 1.00 1 d .
C(109) C -0.5353(2) -0.2735(2) -0.47903(19) 0.0322(7) Uani 1.00 1 d .
C(112) C -0.6444(2) -0.5272(4) -0.0004(2) 0.0595(12) Uani 1.00 1 d .
C(113) C -0.9203(2) -1.0119(2) -0.26935(17) 0.0288(7) Uani 1.00 1 d .
C(114) C -0.5416(2) -0.8652(2) -0.28680(17) 0.0334(7) Uani 1.00 1 d .
C(115) C -0.6810(2) -0.6205(3) 0.0104(2) 0.0557(11) Uani 1.00 1 d .
C(116) C -1.1835(2) -0.3427(3) -0.1366(2) 0.0547(11) Uani 1.00 1 d .
H(1) H -0.7302 -0.2637 -0.4532 0.030 Uiso 1.00 1 c R
H(2) H -0.5050 -0.2141 -0.2965 0.036 Uiso 1.00 1 c R
H(3) H -0.5048 -0.2863 -0.5178 0.040 Uiso 1.00 1 c R
H(4) H -0.9706 -0.4071 -0.4190 0.035 Uiso 1.00 1 c R
H(5) H -0.3445 -0.5583 -0.2285 0.033 Uiso 1.00 1 c R
H(6) H -0.3651 -0.6156 0.0500 0.034 Uiso 1.00 1 c R
H(7) H -0.5799 -0.7301 -0.2484 0.031 Uiso 1.00 1 c R
H(8) H -0.4918 -0.5198 -0.4872 0.033 Uiso 1.00 1 c R
H(9) H -0.8746 -0.3067 -0.3292 0.031 Uiso 1.00 1 c R
H(10) H -0.6298 -0.5095 -0.4482 0.025 Uiso 1.00 1 c R
H(11) H -0.7779 -0.6010 -0.4342 0.031 Uiso 1.00 1 c R
H(12) H -0.4377 -0.2737 0.0403 0.042 Uiso 1.00 1 c R
H(13) H -0.3847 -0.7499 -0.0364 0.031 Uiso 1.00 1 c R
H(14) H -0.3426 -0.5262 -0.4550 0.040 Uiso 1.00 1 c R
H(15) H -0.5104 -0.3717 -0.1807 0.032 Uiso 1.00 1 c R
H(16) H -0.5010 -0.2412 -0.0905 0.039 Uiso 1.00 1 c R
H(17) H -0.4817 -0.9959 -0.3083 0.043 Uiso 1.00 1 c R
H(18) H -0.3446 -0.8265 -0.1331 0.031 Uiso 1.00 1 c R
H(19) H -0.2696 -0.5408 -0.3243 0.039 Uiso 1.00 1 c R
H(20) H -0.9225 -0.5528 -0.4714 0.034 Uiso 1.00 1 c R
H(21) H -0.3897 -0.4347 0.0803 0.039 Uiso 1.00 1 c R
H(22) H -1.2282 -0.7084 -0.0813 0.037 Uiso 1.00 1 c R
H(23) H -1.0877 -0.6640 -0.0215 0.033 Uiso 1.00 1 c R
H(24) H -0.9379 -0.6283 -0.0311 0.027 Uiso 1.00 1 c R
H(25) H -1.0779 -0.4620 -0.2790 0.028 Uiso 1.00 1 c R
H(26) H -1.2676 -0.7288 -0.2159 0.036 Uiso 1.00 1 c R
H(27) H -1.1698 -0.7014 -0.2899 0.028 Uiso 1.00 1 c R
H(28) H -0.6617 -0.3953 -0.0605 0.056 Uiso 1.00 1 c R
H(29) H -1.0436 -0.7887 -0.4830 0.031 Uiso 1.00 1 c R
H(30) H -1.0875 -0.9132 -0.3882 0.033 Uiso 1.00 1 c R
H(31) H -0.8718 -0.7685 -0.2719 0.030 Uiso 1.00 1 c R
H(32) H -1.1513 -0.3252 -0.3459 0.038 Uiso 1.00 1 c R
H(33) H -1.1131 -0.6500 -0.5490 0.032 Uiso 1.00 1 c R
H(34) H -1.1726 -0.4741 -0.5482 0.035 Uiso 1.00 1 c R
H(35) H -0.7866 -0.7089 -0.0265 0.043 Uiso 1.00 1 c R
H(36) H -1.0366 -0.2967 -0.1738 0.044 Uiso 1.00 1 c R
H(37) H -1.1222 -0.4278 0.0024 0.043 Uiso 1.00 1 c R
H(38) H -1.1979 -0.3306 -0.4814 0.041 Uiso 1.00 1 c R
H(39) H -0.8671 -0.4000 0.0179 0.036 Uiso 1.00 1 c R
H(40) H -0.5890 -0.5108 0.0297 0.070 Uiso 1.00 1 c R
H(41) H -0.8976 -1.0752 -0.2472 0.035 Uiso 1.00 1 c R
H(42) H -0.6502 -0.6682 0.0467 0.064 Uiso 1.00 1 c R
H(43) H -0.8493(19) -0.431(2) -0.195(2) 0.022(7) Uiso 1.00 1 c .
H(44) H -0.678(2) -0.359(3) -0.242(2) 0.034(10) Uiso 1.00 1 c .
H(45) H -0.624(2) -0.542(2) -0.165(2) 0.034(9) Uiso 1.00 1 c .
H(46) H -0.888(2) -0.570(3) -0.298(2) 0.057(12) Uiso 1.00 1 c .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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
O(4) S(1) O(5) 122.54(13)
O(4) S(1) N(2) 107.69(12)
O(4) S(1) C(72) 106.49(13)
O(5) S(1) N(2) 105.78(12)
O(5) S(1) C(72) 107.86(13)
N(2) S(1) C(72) 105.30(13)
O(1) S(2) O(2) 121.76(15)
O(1) S(2) N(1) 105.54(15)
O(1) S(2) C(91) 107.36(17)
O(2) S(2) N(1) 107.55(15)
O(2) S(2) C(91) 107.02(16)
N(1) S(2) C(91) 106.78(14)
S(2) N(1) C(51) 121.4(2)
S(1) N(2) C(40) 122.49(19)
C(2) C(1) C(68) 117.7(2)
C(2) C(1) C(76) 123.3(2)
C(68) C(1) C(76) 119.0(2)
C(1) C(2) C(53) 122.3(2)
C(1) C(2) C(66) 117.0(2)
C(53) C(2) C(66) 120.5(2)
C(37) C(3) C(53) 122.0(2)
C(37) C(3) C(93) 118.3(2)
C(53) C(3) C(93) 119.7(2)
C(7) C(4) C(52) 118.5(2)
C(7) C(4) C(82) 118.8(2)
C(52) C(4) C(82) 122.7(2)
C(6) C(5) C(50) 119.6(2)
C(5) C(6) C(7) 120.5(2)
C(4) C(7) C(6) 119.1(2)
C(4) C(7) C(8) 119.0(2)
C(6) C(7) C(8) 121.8(2)
C(7) C(8) C(9) 122.2(2)
C(8) C(9) C(28) 119.2(2)
C(8) C(9) C(58) 118.0(2)
C(28) C(9) C(58) 122.8(2)
C(46) C(10) C(106) 120.4(2)
C(39) C(11) C(90) 120.1(2)
C(13) C(12) C(39) 119.2(2)
C(13) C(12) C(44) 119.2(2)
C(39) C(12) C(44) 121.5(2)
O(6) C(13) C(12) 122.6(2)
O(6) C(13) C(30) 115.1(2)
C(12) C(13) C(30) 122.3(2)
C(41) C(14) C(73) 120.9(2)
C(9) C(28) C(51) 122.5(2)
C(9) C(28) C(96) 118.8(2)
C(51) C(28) C(96) 118.5(2)
C(13) C(30) C(60) 118.2(2)
C(13) C(30) C(69) 121.0(2)
C(60) C(30) C(69) 120.8(2)
C(71) C(35) C(114) 120.6(2)
C(3) C(37) C(85) 120.7(2)
C(11) C(39) C(12) 122.4(2)
C(11) C(39) C(49) 118.5(2)
C(12) C(39) C(49) 119.1(2)
N(2) C(40) C(46) 118.6(2)
N(2) C(40) C(69) 120.3(2)
C(46) C(40) C(69) 121.0(2)
C(14) C(41) C(56) 119.4(2)
C(14) C(41) C(107) 122.0(2)
C(56) C(41) C(107) 118.6(2)
C(63) C(43) C(101) 119.1(2)
C(63) C(43) C(109) 121.3(2)
C(101) C(43) C(109) 119.5(3)
C(12) C(44) C(56) 117.8(2)
C(12) C(44) C(57) 122.8(2)
C(56) C(44) C(57) 119.4(2)
C(49) C(45) C(74) 121.2(2)
C(10) C(46) C(40) 119.5(2)
C(61) C(48) C(76) 119.1(2)
C(61) C(48) C(113) 120.3(2)
C(76) C(48) C(113) 120.5(2)
C(39) C(49) C(45) 119.6(2)
C(39) C(49) C(60) 118.9(2)
C(45) C(49) C(60) 121.2(2)
C(5) C(50) C(52) 120.8(2)
N(1) C(51) C(28) 121.0(2)
N(1) C(51) C(54) 119.7(3)
C(28) C(51) C(54) 119.3(2)
C(4) C(52) C(50) 121.2(2)
C(2) C(53) C(3) 118.8(2)
C(2) C(53) C(82) 122.8(2)
C(3) C(53) C(82) 118.3(2)
C(51) C(54) C(112) 120.9(3)
C(41) C(56) C(44) 119.4(2)
C(41) C(56) C(78) 118.6(2)
C(44) C(56) C(78) 122.0(2)
C(44) C(57) C(71) 123.1(2)
C(44) C(57) C(73) 119.6(2)
C(71) C(57) C(73) 117.3(2)
O(3) C(58) C(9) 115.4(2)
O(3) C(58) C(82) 122.3(2)
C(9) C(58) C(82) 122.3(2)
C(65) C(59) C(88) 118.8(2)
C(65) C(59) C(109) 120.8(2)
C(88) C(59) C(109) 120.3(3)
C(30) C(60) C(49) 121.7(2)
F(33) C(61) F(34) 107.6(3)
F(33) C(61) F(35) 102.0(2)
F(33) C(61) C(48) 113.6(2)
F(34) C(61) F(35) 107.4(3)
F(34) C(61) C(48) 114.1(2)
F(35) C(61) C(48) 111.4(2)
C(69) C(62) C(106) 120.9(2)
C(43) C(63) C(72) 118.6(2)
C(59) C(65) C(72) 118.6(2)
C(2) C(66) C(92) 121.5(2)
C(68) C(67) C(94) 120.4(2)
C(68) C(67) C(113) 121.2(2)
C(94) C(67) C(113) 118.3(2)
C(1) C(68) C(67) 120.0(2)
C(30) C(69) C(40) 121.5(2)
C(30) C(69) C(62) 120.3(2)
C(40) C(69) C(62) 118.1(2)
C(80) C(70) C(107) 120.7(3)
C(35) C(71) C(57) 123.5(2)
C(35) C(71) C(87) 117.8(2)
C(57) C(71) C(87) 118.7(2)
S(1) C(72) C(63) 118.5(2)
S(1) C(72) C(65) 120.2(2)
C(63) C(72) C(65) 121.2(2)
C(14) C(73) C(57) 121.2(2)
C(45) C(74) C(90) 119.1(3)
C(1) C(76) C(48) 120.4(2)
C(56) C(78) C(80) 121.0(2)
C(70) C(80) C(78) 119.7(2)
C(97) C(81) C(103) 119.2(3)
C(97) C(81) C(108) 119.5(2)
C(103) C(81) C(108) 121.4(2)
C(4) C(82) C(53) 119.0(2)
C(4) C(82) C(58) 119.5(2)
C(53) C(82) C(58) 121.4(2)
C(89) C(84) C(114) 119.1(2)
C(37) C(85) C(104) 120.8(2)
F(28) C(86) F(29) 103.8(3)
F(28) C(86) F(30) 105.9(3)
F(28) C(86) C(114) 114.2(3)
F(29) C(86) F(30) 106.4(4)
F(29) C(86) C(114) 112.9(3)
F(30) C(86) C(114) 112.8(3)
C(71) C(87) C(89) 121.1(2)
F(1) C(88) F(9) 106.9(2)
F(1) C(88) F(10) 107.5(3)
F(1) C(88) C(59) 112.6(2)
F(9) C(88) F(10) 105.7(2)
F(9) C(88) C(59) 112.7(3)
F(10) C(88) C(59) 111.1(2)
C(84) C(89) C(87) 120.6(2)
C(84) C(89) C(100) 119.6(2)
C(87) C(89) C(100) 119.8(2)
C(11) C(90) C(74) 121.5(2)
S(2) C(91) C(99) 118.8(2)
S(2) C(91) C(108) 119.3(2)
C(99) C(91) C(108) 121.9(3)
C(66) C(92) C(93) 120.2(2)
C(3) C(93) C(92) 119.2(2)
C(3) C(93) C(95) 119.1(2)
C(92) C(93) C(95) 121.7(2)
F(15) C(94) F(31) 106.0(2)
F(15) C(94) F(32) 106.4(2)
F(15) C(94) C(67) 112.8(2)
F(31) C(94) F(32) 105.8(2)
F(31) C(94) C(67) 113.4(2)
F(32) C(94) C(67) 111.9(2)
C(93) C(95) C(104) 120.9(2)
C(28) C(96) C(115) 121.6(3)
F(8) C(97) F(36) 106.5(3)
F(8) C(97) F(37) 103.8(3)
F(8) C(97) C(81) 112.2(2)
F(36) C(97) F(37) 109.3(2)
F(36) C(97) C(81) 112.9(3)
F(37) C(97) C(81) 111.7(3)
C(99) C(98) C(103) 120.6(2)
C(99) C(98) C(116) 118.7(3)
C(103) C(98) C(116) 120.7(3)
C(91) C(99) C(98) 118.1(2)
F(18) C(100) F(19) 107.4(2)
F(18) C(100) F(26) 107.7(3)
F(18) C(100) C(89) 111.7(3)
F(19) C(100) F(26) 105.7(3)
F(19) C(100) C(89) 112.5(2)
F(26) C(100) C(89) 111.4(2)
F(2) C(101) F(25) 105.3(2)
F(2) C(101) F(27) 105.7(3)
F(2) C(101) C(43) 113.2(2)
F(25) C(101) F(27) 108.8(3)
F(25) C(101) C(43) 111.9(3)
F(27) C(101) C(43) 111.5(2)
C(81) C(103) C(98) 119.3(3)
C(85) C(104) C(95) 120.1(2)
C(10) C(106) C(62) 120.1(2)
C(41) C(107) C(70) 121.3(2)
C(81) C(108) C(91) 118.7(2)
C(43) C(109) C(59) 119.4(3)
C(54) C(112) C(115) 120.4(3)
C(48) C(113) C(67) 118.8(2)
C(35) C(114) C(84) 120.7(2)
C(35) C(114) C(86) 120.6(2)
C(84) C(114) C(86) 118.6(2)
C(96) C(115) C(112) 119.4(3)
F(38) C(116) F(39) 106.9(4)
F(38) C(116) F(40) 107.7(4)
F(38) C(116) C(98) 113.3(3)
F(39) C(116) F(40) 101.5(5)
F(39) C(116) C(98) 113.9(3)
F(40) C(116) C(98) 112.6(3)
C(58) O(3) H(46) 112(3)
C(13) O(6) H(45) 112(2)
S(2) N(1) H(43) 110(2)
C(51) N(1) H(43) 119(2)
S(1) N(2) H(44) 113(2)
C(40) N(2) H(44) 119(2)
C(6) C(5) H(22) 120.3
C(50) C(5) H(22) 120.1
C(5) C(6) H(23) 119.5
C(7) C(6) H(23) 120.0
C(7) C(8) H(24) 119.0
C(9) C(8) H(24) 118.8
C(46) C(10) H(4) 119.9(3)
C(106) C(10) H(4) 119.7(3)
C(39) C(11) H(5) 119.5(3)
C(90) C(11) H(5) 120.5(3)
C(41) C(14) H(6) 119.3(3)
C(73) C(14) H(6) 119.7(3)
C(71) C(35) H(7) 120.1(3)
C(114) C(35) H(7) 119.3(3)
C(3) C(37) H(25) 119.3
C(85) C(37) H(25) 120.0
C(49) C(45) H(8) 119.3(3)
C(74) C(45) H(8) 119.5(3)
C(10) C(46) H(9) 120.3(3)
C(40) C(46) H(9) 120.2(2)
C(5) C(50) H(26) 119.4
C(52) C(50) H(26) 119.8
C(4) C(52) H(27) 119.2
C(50) C(52) H(27) 119.5
C(51) C(54) H(28) 119.5
C(112) C(54) H(28) 119.6
C(30) C(60) H(10) 119.2(3)
C(49) C(60) H(10) 119.0(3)
C(69) C(62) H(11) 119.3(3)
C(106) C(62) H(11) 119.8(3)
C(43) C(63) H(1) 121.0(3)
C(72) C(63) H(1) 120.3(3)
C(59) C(65) H(2) 121.0(3)
C(72) C(65) H(2) 120.4(3)
C(2) C(66) H(29) 119.3
C(92) C(66) H(29) 119.2
C(1) C(68) H(30) 120.1
C(67) C(68) H(30) 119.9
C(80) C(70) H(12) 119.5(3)
C(107) C(70) H(12) 119.9(3)
C(14) C(73) H(13) 119.5(3)
C(57) C(73) H(13) 119.3(3)
C(45) C(74) H(14) 120.6(3)
C(90) C(74) H(14) 120.3(3)
C(1) C(76) H(31) 120.4
C(48) C(76) H(31) 119.2
C(56) C(78) H(15) 119.4(3)
C(80) C(78) H(15) 119.6(3)
C(70) C(80) H(16) 120.2(3)
C(78) C(80) H(16) 120.0(3)
C(89) C(84) H(17) 120.5(3)
C(114) C(84) H(17) 120.4(3)
C(37) C(85) H(32) 119.5
C(104) C(85) H(32) 119.7
C(71) C(87) H(18) 119.6(3)
C(89) C(87) H(18) 119.3(3)
C(11) C(90) H(19) 119.1(3)
C(74) C(90) H(19) 119.5(4)
C(66) C(92) H(33) 120.1
C(93) C(92) H(33) 119.7
C(93) C(95) H(34) 119.4
C(104) C(95) H(34) 119.7
C(28) C(96) H(35) 118.8
C(115) C(96) H(35) 119.6
C(91) C(99) H(36) 121.0
C(98) C(99) H(36) 120.9
C(81) C(103) H(37) 120.2
C(98) C(103) H(37) 120.5
C(85) C(104) H(38) 120.1
C(95) C(104) H(38) 119.8
C(10) C(106) H(20) 119.9(3)
C(62) C(106) H(20) 120.0(3)
C(41) C(107) H(21) 119.5(3)
C(70) C(107) H(21) 119.3(3)
C(81) C(108) H(39) 120.4
C(91) C(108) H(39) 120.8
C(43) C(109) H(3) 120.4(3)
C(59) C(109) H(3) 120.2(3)
C(54) C(112) H(40) 120.3
C(115) C(112) H(40) 119.3
C(48) C(113) H(41) 119.9
C(67) C(113) H(41) 121.3
C(96) C(115) H(42) 120.5
C(112) C(115) H(42) 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) O(4) 1.430(2)
S(1) O(5) 1.434(2)
S(1) N(2) 1.633(2)
S(1) C(72) 1.775(3)
S(2) O(1) 1.426(2)
S(2) O(2) 1.425(2)
S(2) N(1) 1.625(2)
S(2) C(91) 1.780(3)
F(1) C(88) 1.323(5)
F(2) C(101) 1.323(4)
F(8) C(97) 1.326(4)
F(9) C(88) 1.327(4)
F(10) C(88) 1.325(4)
F(15) C(94) 1.322(4)
F(18) C(100) 1.326(4)
F(19) C(100) 1.341(3)
F(25) C(101) 1.323(4)
F(26) C(100) 1.352(5)
F(27) C(101) 1.315(4)
F(28) C(86) 1.299(5)
F(29) C(86) 1.302(5)
F(30) C(86) 1.278(5)
F(31) C(94) 1.339(3)
F(32) C(94) 1.332(4)
F(33) C(61) 1.321(4)
F(34) C(61) 1.292(4)
F(35) C(61) 1.322(4)
F(36) C(97) 1.302(4)
F(37) C(97) 1.339(4)
F(38) C(116) 1.278(6)
F(39) C(116) 1.282(6)
F(40) C(116) 1.283(6)
O(3) C(58) 1.376(3)
O(6) C(13) 1.370(3)
N(1) C(51) 1.422(3)
N(2) C(40) 1.425(3)
C(1) C(2) 1.495(3)
C(1) C(68) 1.399(4)
C(1) C(76) 1.392(3)
C(2) C(53) 1.377(3)
C(2) C(66) 1.424(3)
C(3) C(37) 1.421(4)
C(3) C(53) 1.442(3)
C(3) C(93) 1.435(3)
C(4) C(7) 1.430(3)
C(4) C(52) 1.411(3)
C(4) C(82) 1.432(4)
C(5) C(6) 1.383(3)
C(5) C(50) 1.414(4)
C(6) C(7) 1.415(4)
C(7) C(8) 1.416(3)
C(8) C(9) 1.369(4)
C(9) C(28) 1.505(3)
C(9) C(58) 1.432(3)
C(10) C(46) 1.395(3)
C(10) C(106) 1.380(4)
C(11) C(39) 1.428(3)
C(11) C(90) 1.374(4)
C(12) C(13) 1.376(3)
C(12) C(39) 1.422(4)
C(12) C(44) 1.506(3)
C(13) C(30) 1.430(3)
C(14) C(41) 1.391(4)
C(14) C(73) 1.368(4)
C(28) C(51) 1.399(4)
C(28) C(96) 1.393(4)
C(30) C(60) 1.364(4)
C(30) C(69) 1.490(3)
C(35) C(71) 1.395(3)
C(35) C(114) 1.394(4)
C(37) C(85) 1.368(4)
C(39) C(49) 1.427(3)
C(40) C(46) 1.397(3)
C(40) C(69) 1.407(4)
C(41) C(56) 1.435(3)
C(41) C(107) 1.416(4)
C(43) C(63) 1.369(4)
C(43) C(101) 1.504(4)
C(43) C(109) 1.389(4)
C(44) C(56) 1.444(3)
C(44) C(57) 1.381(3)
C(45) C(49) 1.411(4)
C(45) C(74) 1.377(4)
C(48) C(61) 1.504(3)
C(48) C(76) 1.398(4)
C(48) C(113) 1.388(4)
C(49) C(60) 1.426(3)
C(50) C(52) 1.359(4)
C(51) C(54) 1.408(4)
C(53) C(82) 1.491(3)
C(54) C(112) 1.363(5)
C(56) C(78) 1.412(4)
C(57) C(71) 1.491(4)
C(57) C(73) 1.435(3)
C(58) C(82) 1.372(3)
C(59) C(65) 1.388(5)
C(59) C(88) 1.514(4)
C(59) C(109) 1.391(4)
C(62) C(69) 1.400(3)
C(62) C(106) 1.398(3)
C(63) C(72) 1.408(3)
C(65) C(72) 1.388(4)
C(66) C(92) 1.361(4)
C(67) C(68) 1.387(4)
C(67) C(94) 1.494(4)
C(67) C(113) 1.390(3)
C(70) C(80) 1.415(4)
C(70) C(107) 1.354(4)
C(71) C(87) 1.403(4)
C(74) C(90) 1.418(4)
C(78) C(80) 1.378(4)
C(81) C(97) 1.507(4)
C(81) C(103) 1.384(4)
C(81) C(108) 1.383(4)
C(84) C(89) 1.387(4)
C(84) C(114) 1.382(4)
C(85) C(104) 1.417(4)
C(86) C(114) 1.501(4)
C(87) C(89) 1.377(4)
C(89) C(100) 1.505(5)
C(91) C(99) 1.392(4)
C(91) C(108) 1.389(4)
C(92) C(93) 1.409(4)
C(93) C(95) 1.420(4)
C(95) C(104) 1.361(4)
C(96) C(115) 1.383(4)
C(98) C(99) 1.403(5)
C(98) C(103) 1.400(4)
C(98) C(116) 1.500(5)
C(112) C(115) 1.382(7)
C(5) H(22) 0.950
C(6) H(23) 0.950
C(8) H(24) 0.950
C(10) H(4) 0.950(3)
C(11) H(5) 0.950(4)
C(14) H(6) 0.950(3)
C(35) H(7) 0.950(4)
C(37) H(25) 0.950
C(45) H(8) 0.950(3)
C(46) H(9) 0.950(4)
C(50) H(26) 0.950
C(52) H(27) 0.950
C(54) H(28) 0.950
C(60) H(10) 0.950(3)
C(62) H(11) 0.950(4)
C(63) H(1) 0.950(3)
C(65) H(2) 0.950(4)
C(66) H(29) 0.950
C(68) H(30) 0.950
C(70) H(12) 0.950(4)
C(73) H(13) 0.950(4)
C(74) H(14) 0.950(5)
C(76) H(31) 0.950
C(78) H(15) 0.950(4)
C(80) H(16) 0.950(4)
C(84) H(17) 0.950(4)
C(85) H(32) 0.950
C(87) H(18) 0.950(3)
C(90) H(19) 0.950(3)
C(92) H(33) 0.950
C(95) H(34) 0.950
C(96) H(35) 0.950
C(99) H(36) 0.950
C(103) H(37) 0.950
C(104) H(38) 0.950
C(106) H(20) 0.950(3)
C(107) H(21) 0.950(4)
C(108) H(39) 0.950
C(109) H(3) 0.950(5)
C(112) H(40) 0.950
C(113) H(41) 0.950
C(115) H(42) 0.950
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) F(29) 3.459(3) 56501
F(1) F(30) 2.945(4) 45402
F(1) C(104) 3.451(4) 65501
F(2) F(26) 3.377(3) 45402
F(2) C(11) 3.497(3) 45402
F(2) C(74) 3.428(4) 45402
F(2) C(84) 3.359(4) 45402
F(2) C(89) 3.413(4) 45402
F(2) C(90) 3.281(4) 45402
F(8) F(15) 3.412(3) 35502
F(8) F(35) 3.228(3) 35502
F(8) O(1) 3.495(3) 34502
F(8) C(48) 3.574(4) 35502
F(8) C(113) 3.176(4) 35502
F(9) F(18) 3.047(3) 56501
F(9) F(38) 3.322(4) 65501
F(9) F(40) 3.389(5) 65501
F(10) F(18) 3.243(4) 56501
F(10) F(26) 2.916(3) 56501
F(10) F(27) 3.024(3) 45402
F(10) C(100) 3.571(4) 56501
F(15) F(8) 3.412(3) 34502
F(15) F(37) 3.352(3) 34502
F(15) F(40) 3.551(6) 54501
F(15) O(1) 3.288(3) 54501
F(15) C(99) 3.583(3) 54501
F(18) F(9) 3.047(3) 54501
F(18) F(10) 3.243(4) 54501
F(18) F(40) 3.227(4) 64501
F(18) C(115) 3.386(4) 44502
F(19) F(37) 2.841(3) 44502
F(19) C(112) 3.176(4) 44502
F(19) C(115) 3.171(5) 44502
F(25) C(52) 3.298(3) 35402
F(25) C(66) 3.515(4) 35402
F(26) F(2) 3.377(3) 44402
F(26) F(10) 2.916(3) 54501
F(26) F(27) 2.926(3) 44402
F(27) F(10) 3.024(3) 44402
F(27) F(26) 2.926(3) 45402
F(28) F(33) 3.199(5) .
F(29) S(1) 3.459(3) 54501
F(29) F(33) 3.296(5) .
F(29) F(34) 3.499(5) .
F(29) O(4) 3.042(4) 54501
F(29) O(5) 3.505(4) 54501
F(30) F(1) 2.945(4) 44402
F(30) C(45) 3.530(5) 44402
F(30) C(74) 3.443(5) 44402
F(30) C(109) 3.538(5) 44402
F(31) C(62) 3.525(3) 34402
F(31) C(106) 3.337(4) 34402
F(32) O(1) 3.339(3) 54501
F(32) C(46) 3.461(3) 54501
F(32) C(85) 3.380(3) 54501
F(32) C(92) 3.385(4) 34402
F(33) F(28) 3.199(5) .
F(33) F(29) 3.296(5) .
F(33) C(35) 3.583(4) .
F(33) C(86) 3.585(5) .
F(33) C(107) 3.594(3) 44502
F(34) F(29) 3.499(5) .
F(34) O(4) 3.254(4) 54501
F(34) O(5) 3.250(4) 54501
F(34) C(107) 3.566(4) 44502
F(35) F(8) 3.228(3) 34502
F(35) C(103) 3.542(4) 34502
F(35) C(107) 3.519(3) 44502
F(36) C(4) 3.308(3) 35502
F(36) C(7) 3.344(3) 35502
F(36) C(48) 3.433(5) 35502
F(36) C(52) 3.494(3) 35502
F(36) C(67) 3.410(4) 35502
F(36) C(68) 3.573(3) 35502
F(36) C(113) 3.350(4) 35502
F(37) F(15) 3.352(3) 35502
F(37) F(19) 2.841(3) 45502
F(37) F(40) 3.279(5) 34502
F(38) F(9) 3.322(4) 45501
F(38) C(11) 3.440(4) 45501
F(38) C(90) 3.398(5) 45501
F(40) F(9) 3.389(5) 45501
F(40) F(15) 3.551(6) 56501
F(40) F(18) 3.227(4) 46501
F(40) F(37) 3.279(5) 35502
O(1) F(8) 3.495(3) 35502
O(1) F(15) 3.288(3) 56501
O(1) F(32) 3.339(3) 56501
O(1) C(46) 3.405(4) .
O(1) C(113) 3.375(3) 56501
O(2) C(5) 3.289(4) 35502
O(2) C(6) 3.479(4) 35502
O(2) C(14) 3.572(3) 45502
O(2) C(73) 3.493(3) 45502
O(3) O(6) 3.394(2) .
O(3) C(10) 3.334(3) .
O(3) C(40) 3.343(3) .
O(3) C(46) 3.327(3) .
O(3) C(62) 3.373(3) .
O(3) C(69) 3.377(3) .
O(3) C(106) 3.359(3) .
O(4) F(29) 3.042(4) 56501
O(4) F(34) 3.254(4) 56501
O(4) C(92) 3.482(3) 35402
O(5) F(29) 3.505(4) 56501
O(5) F(34) 3.250(4) 56501
O(6) O(3) 3.394(2) .
O(6) N(1) 3.426(3) .
O(6) C(51) 3.136(3) .
O(6) C(54) 3.125(4) .
N(1) O(6) 3.426(3) .
N(1) N(2) 3.201(3) .
N(1) C(40) 3.439(3) .
N(1) C(46) 3.526(3) .
N(2) N(1) 3.201(3) .
C(3) C(10) 3.329(4) .
C(4) F(36) 3.308(3) 34502
C(5) O(2) 3.289(4) 34502
C(5) C(108) 3.527(4) 34502
C(6) O(2) 3.479(4) 34502
C(6) C(91) 3.556(4) 34502
C(6) C(108) 3.220(4) 34502
C(7) F(36) 3.344(3) 34502
C(10) O(3) 3.334(3) .
C(10) C(3) 3.329(4) .
C(10) C(37) 3.520(4) .
C(10) C(66) 3.541(4) 35402
C(10) C(93) 3.537(3) .
C(11) F(2) 3.497(3) 44402
C(11) F(38) 3.440(4) 65501
C(11) C(50) 3.444(3) 65501
C(14) O(2) 3.572(3) 44502
C(35) F(33) 3.583(4) .
C(37) C(10) 3.520(4) .
C(40) O(3) 3.343(3) .
C(40) N(1) 3.439(3) .
C(45) F(30) 3.530(5) 45402
C(45) C(109) 3.570(4) 44402
C(46) F(32) 3.461(3) 56501
C(46) O(1) 3.405(4) .
C(46) O(3) 3.327(3) .
C(46) N(1) 3.526(3) .
C(48) F(8) 3.574(4) 34502
C(48) F(36) 3.433(5) 34502
C(50) C(11) 3.444(3) 45501
C(50) C(87) 3.471(4) 45501
C(51) O(6) 3.136(3) .
C(52) F(25) 3.298(3) 34402
C(52) F(36) 3.494(3) 34502
C(54) O(6) 3.125(4) .
C(62) F(31) 3.525(3) 35402
C(62) O(3) 3.373(3) .
C(66) F(25) 3.515(4) 34402
C(66) C(10) 3.541(4) 34402
C(67) F(36) 3.410(4) 34502
C(68) F(36) 3.573(3) 34502
C(69) O(3) 3.377(3) .
C(70) C(73) 3.358(4) 45502
C(70) C(115) 3.398(5) 45502
C(73) O(2) 3.493(3) 44502
C(73) C(70) 3.358(4) 44502
C(74) F(2) 3.428(4) 44402
C(74) F(30) 3.443(5) 45402
C(80) C(115) 3.554(5) 45502
C(84) F(2) 3.359(4) 44402
C(85) F(32) 3.380(3) 56501
C(86) F(33) 3.585(5) .
C(87) C(50) 3.471(4) 65501
C(89) F(2) 3.413(4) 44402
C(90) F(2) 3.281(4) 44402
C(90) F(38) 3.398(5) 65501
C(91) C(6) 3.556(4) 35502
C(92) F(32) 3.385(4) 35402
C(92) O(4) 3.482(3) 34402
C(93) C(10) 3.537(3) .
C(99) F(15) 3.583(3) 56501
C(100) F(10) 3.571(4) 54501
C(103) F(35) 3.542(4) 35502
C(104) F(1) 3.451(4) 45501
C(106) F(31) 3.337(4) 35402
C(106) O(3) 3.359(3) .
C(107) F(33) 3.594(3) 45502
C(107) F(34) 3.566(4) 45502
C(107) F(35) 3.519(3) 45502
C(108) C(5) 3.527(4) 35502
C(108) C(6) 3.220(4) 35502
C(109) F(30) 3.538(5) 45402
C(109) C(45) 3.570(4) 45402
C(112) F(19) 3.176(4) 45502
C(113) F(8) 3.176(4) 34502
C(113) F(36) 3.350(4) 34502
C(113) O(1) 3.375(3) 54501
C(115) F(18) 3.386(4) 45502
C(115) F(19) 3.171(5) 45502
C(115) C(70) 3.398(5) 44502
C(115) C(80) 3.554(5) 44502
S(1) H(44) 2.05(3) .
S(2) H(23) 3.450 35502
S(2) H(43) 2.11(3) .
F(1) H(32) 3.406 65501
F(1) H(38) 2.948 65501
F(2) H(19) 3.551(4) 45402
F(2) H(26) 2.929 35402
F(2) H(27) 3.309 35402
F(8) H(41) 3.004 35502
F(9) H(32) 3.524 65501
F(10) H(8) 3.096(3) 45402
F(10) H(10) 3.385(4) 45402
F(10) H(17) 3.013(4) 56501
F(15) H(32) 2.878 54501
F(15) H(36) 2.699 54501
F(18) H(2) 2.961(3) 54501
F(18) H(40) 3.562 44502
F(18) H(42) 2.938 44502
F(19) H(26) 3.576 65501
F(19) H(39) 2.955 44502
F(19) H(40) 3.331 44502
F(19) H(42) 3.346 44502
F(25) H(19) 3.500(5) 45402
F(25) H(26) 3.558 35402
F(25) H(27) 2.414 35402
F(25) H(30) 3.073 35402
F(26) H(26) 3.564 65501
F(28) H(34) 3.394 34402
F(28) H(38) 3.115 34402
F(29) H(34) 2.909 34402
F(30) H(3) 2.656(5) 44402
F(30) H(8) 3.034(5) 44402
F(30) H(14) 2.870(5) 44402
F(30) H(38) 3.401 34402
F(31) H(11) 3.177(3) 34402
F(31) H(20) 2.813(4) 34402
F(31) H(32) 3.197 54501
F(31) H(38) 3.592 54501
F(32) H(4) 3.259(3) 54501
F(32) H(9) 2.696(3) 54501
F(32) H(20) 3.342(3) 34402
F(32) H(29) 3.397 34402
F(32) H(32) 3.034 54501
F(32) H(33) 2.823 34402
F(33) H(7) 3.219(4) .
F(33) H(21) 2.808(3) 44502
F(34) H(6) 2.996(4) 44502
F(34) H(21) 2.748(4) 44502
F(35) H(21) 3.036(3) 44502
F(35) H(37) 2.732 34502
F(38) H(5) 3.059(5) 45501
F(38) H(19) 2.943(5) 45501
F(39) H(5) 3.596(6) 45501
F(39) H(35) 2.951 35502
F(39) H(42) 3.327 35502
F(40) H(35) 3.339 35502
F(40) H(42) 3.575 35502
O(1) H(9) 2.653(4) .
O(1) H(41) 2.466 56501
O(1) H(43) 2.47(3) .
O(2) H(6) 3.121(4) 45502
O(2) H(13) 2.968(3) 45502
O(2) H(22) 2.591 35502
O(2) H(23) 2.975 35502
O(2) H(43) 3.23(3) .
O(3) H(43) 2.14(3) .
O(3) H(46) 0.86(4) .
O(4) H(33) 2.638 35402
O(4) H(34) 3.303 35402
O(4) H(41) 3.154 56501
O(4) H(44) 3.12(3) .
O(5) H(6) 3.301(3) 45502
O(5) H(44) 2.45(3) .
O(6) H(28) 3.228 .
O(6) H(43) 3.48(3) .
O(6) H(44) 2.32(3) .
O(6) H(45) 0.83(3) .
N(1) H(9) 3.378(3) .
N(1) H(43) 0.90(3) .
N(1) H(44) 3.09(4) .
N(1) H(45) 3.59(3) .
N(1) H(46) 3.37(4) .
N(2) H(43) 3.15(3) .
N(2) H(44) 0.76(3) .
N(2) H(45) 3.45(3) .
C(2) H(20) 3.483(4) .
C(2) H(46) 3.06(4) .
C(3) H(4) 2.850(4) .
C(3) H(19) 3.356(4) 45501
C(3) H(20) 3.395(4) .
C(3) H(46) 3.05(4) .
C(5) H(5) 3.404(3) 45501
C(5) H(18) 2.985(4) 45501
C(5) H(39) 3.138 34502
C(6) H(39) 3.222 34502
C(9) H(43) 2.75(3) .
C(9) H(46) 3.11(5) .
C(10) H(29) 2.666 35402
C(10) H(46) 2.63(4) .
C(11) H(26) 2.975 65501
C(12) H(44) 3.60(4) .
C(12) H(45) 2.46(4) .
C(13) H(44) 2.61(4) .
C(13) H(45) 1.85(4) .
C(14) H(12) 3.441(4) 44502
C(14) H(16) 3.179(4) 44502
C(14) H(22) 3.549 65501
C(14) H(40) 3.530 .
C(28) H(43) 2.68(3) .
C(28) H(45) 3.57(4) .
C(30) H(44) 2.77(4) .
C(30) H(45) 3.09(4) .
C(37) H(4) 2.905(4) .
C(37) H(19) 2.978(4) 45501
C(37) H(46) 3.53(4) .
C(40) H(43) 3.01(3) .
C(40) H(44) 1.92(3) .
C(40) H(46) 3.12(4) .
C(41) H(40) 3.060 .
C(43) H(14) 3.436(4) 45402
C(44) H(45) 2.42(3) .
C(45) H(3) 3.507(4) 44402
C(46) H(29) 3.199 35402
C(46) H(33) 3.309 35402
C(46) H(43) 2.89(3) .
C(46) H(44) 3.04(3) .
C(46) H(46) 2.91(4) .
C(50) H(5) 2.874(4) 45501
C(50) H(18) 3.016(4) 45501
C(50) H(19) 3.206(4) 45501
C(51) H(43) 2.02(3) .
C(51) H(45) 2.99(4) .
C(52) H(5) 3.563(4) 45501
C(52) H(19) 2.925(3) 45501
C(53) H(20) 3.580(4) .
C(53) H(46) 2.47(4) .
C(54) H(13) 3.235(5) 45502
C(54) H(43) 3.20(2) .
C(54) H(45) 2.68(4) .
C(56) H(40) 3.517 .
C(56) H(45) 2.68(3) .
C(57) H(12) 3.078(4) 44502
C(57) H(22) 3.449 65501
C(57) H(45) 3.22(3) .
C(58) H(43) 2.58(3) .
C(58) H(46) 1.87(5) .
C(59) H(8) 3.502(4) 45402
C(61) H(21) 3.104(3) 44502
C(62) H(46) 2.80(5) .
C(65) H(17) 3.195(4) 56501
C(66) H(1) 3.512(3) 34402
C(66) H(4) 3.309(4) 34402
C(66) H(20) 3.164(4) .
C(68) H(20) 3.532(4) 34402
C(69) H(44) 2.64(3) .
C(69) H(46) 3.08(5) .
C(70) H(13) 3.120(4) 45502
C(70) H(28) 3.539 .
C(70) H(40) 3.446 .
C(70) H(42) 2.829 45502
C(71) H(12) 3.356(4) 44502
C(71) H(26) 3.284 65501
C(72) H(44) 3.02(4) .
C(73) H(12) 2.844(4) 44502
C(73) H(16) 3.355(4) 44502
C(73) H(22) 3.003 65501
C(73) H(28) 3.450 44502
C(76) H(46) 3.40(4) .
C(78) H(28) 3.286 .
C(78) H(44) 3.28(3) .
C(78) H(45) 2.94(3) .
C(80) H(13) 3.334(4) 45502
C(80) H(28) 3.178 .
C(80) H(42) 2.738 45502
C(81) H(23) 3.592 35502
C(82) H(46) 2.46(5) .
C(85) H(4) 3.028(4) .
C(85) H(19) 3.173(4) 45501
C(87) H(22) 3.248 65501
C(87) H(26) 2.728 65501
C(87) H(40) 3.477 44502
C(89) H(26) 3.318 65501
C(89) H(40) 3.592 44502
C(90) H(26) 3.287 65501
C(90) H(27) 3.283 65501
C(91) H(23) 2.964 35502
C(91) H(43) 2.99(3) .
C(92) H(1) 3.141(3) 34402
C(92) H(20) 2.957(4) .
C(93) H(4) 2.931(3) .
C(93) H(20) 3.080(3) .
C(94) H(20) 3.428(4) 34402
C(94) H(32) 3.287 54501
C(95) H(4) 3.048(3) .
C(95) H(14) 3.336(4) 45501
C(99) H(23) 3.529 35502
C(101) H(27) 3.429 35402
C(103) H(35) 3.599 35502
C(104) H(4) 3.096(4) .
C(104) H(14) 3.324(4) 45501
C(106) H(29) 3.354 35402
C(106) H(30) 3.349 35402
C(106) H(46) 2.57(5) .
C(107) H(40) 3.027 .
C(108) H(22) 3.525 35502
C(108) H(23) 2.999 35502
C(109) H(8) 3.406(4) 45402
C(112) H(18) 3.571(5) 45502
C(112) H(45) 3.05(4) .
C(115) H(12) 3.035(5) 44502
C(115) H(16) 3.331(4) 44502
C(116) H(35) 3.522 35502
H(1) C(66) 3.512(3) 35402
H(1) C(92) 3.141(3) 35402
H(1) H(29) 3.555 35402
H(1) H(33) 2.923 35402
H(2) F(18) 2.961(3) 56501
H(2) H(17) 2.880(4) 56501
H(3) F(30) 2.656(5) 45402
H(3) C(45) 3.507(4) 45402
H(3) H(8) 3.475(4) 45402
H(4) F(32) 3.259(3) 56501
H(4) C(3) 2.850(4) .
H(4) C(37) 2.905(4) .
H(4) C(66) 3.309(4) 35402
H(4) C(85) 3.028(4) .
H(4) C(93) 2.931(3) .
H(4) C(95) 3.048(3) .
H(4) C(104) 3.096(4) .
H(4) H(25) 3.422 .
H(4) H(29) 2.383 35402
H(4) H(46) 3.10(4) .
H(5) F(38) 3.059(5) 65501
H(5) F(39) 3.596(6) 65501
H(5) C(5) 3.404(3) 65501
H(5) C(50) 2.874(4) 65501
H(5) C(52) 3.563(4) 65501
H(5) H(22) 3.457 65501
H(5) H(26) 2.525 65501
H(6) F(34) 2.996(4) 45502
H(6) O(2) 3.121(4) 44502
H(6) O(5) 3.301(3) 44502
H(6) H(16) 2.919(4) 44502
H(7) F(33) 3.219(4) .
H(7) H(45) 3.03(4) .
H(8) F(10) 3.096(3) 44402
H(8) F(30) 3.034(5) 45402
H(8) C(59) 3.502(4) 44402
H(8) C(109) 3.406(4) 44402
H(8) H(3) 3.475(4) 44402
H(8) H(17) 3.593(4) 45402
H(9) F(32) 2.696(3) 56501
H(9) O(1) 2.653(4) .
H(9) N(1) 3.378(3) .
H(9) H(29) 3.316 35402
H(9) H(33) 2.957 35402
H(9) H(41) 3.411 56501
H(9) H(43) 2.84(3) .
H(9) H(44) 3.24(3) .
H(9) H(46) 3.49(4) .
H(10) F(10) 3.385(4) 44402
H(11) F(31) 3.177(3) 35402
H(11) H(38) 3.332 34402
H(11) H(46) 3.34(5) .
H(12) C(14) 3.441(4) 45502
H(12) C(57) 3.078(4) 45502
H(12) C(71) 3.356(4) 45502
H(12) C(73) 2.844(4) 45502
H(12) C(115) 3.035(5) 45502
H(12) H(13) 2.849(4) 45502
H(12) H(42) 2.701 45502
H(13) O(2) 2.968(3) 44502
H(13) C(54) 3.235(5) 44502
H(13) C(70) 3.120(4) 44502
H(13) C(80) 3.334(4) 44502
H(13) H(12) 2.849(4) 44502
H(13) H(16) 3.229(4) 44502
H(13) H(22) 2.857 65501
H(13) H(28) 2.558 44502
H(13) H(40) 3.430 44502
H(14) F(30) 2.870(5) 45402
H(14) C(43) 3.436(4) 44402
H(14) C(95) 3.336(4) 65501
H(14) C(104) 3.324(4) 65501
H(14) H(34) 3.572 65501
H(14) H(38) 3.550 65501
H(15) H(44) 2.67(3) .
H(15) H(45) 2.92(3) .
H(16) C(14) 3.179(4) 45502
H(16) C(73) 3.355(4) 45502
H(16) C(115) 3.331(4) 45502
H(16) H(6) 2.919(4) 45502
H(16) H(13) 3.229(4) 45502
H(16) H(28) 3.406 .
H(16) H(40) 3.398 45502
H(16) H(42) 2.552 45502
H(17) F(10) 3.013(4) 54501
H(17) C(65) 3.195(4) 54501
H(17) H(2) 2.880(4) 54501
H(17) H(8) 3.593(4) 44402
H(18) C(5) 2.985(4) 65501
H(18) C(50) 3.016(4) 65501
H(18) C(112) 3.571(5) 44502
H(18) H(22) 2.431 65501
H(18) H(26) 2.485 65501
H(18) H(28) 3.551 44502
H(18) H(40) 3.349 44502
H(19) F(2) 3.551(4) 44402
H(19) F(25) 3.500(5) 44402
H(19) F(38) 2.943(5) 65501
H(19) C(3) 3.356(4) 65501
H(19) C(37) 2.978(4) 65501
H(19) C(50) 3.206(4) 65501
H(19) C(52) 2.925(3) 65501
H(19) C(85) 3.173(4) 65501
H(19) H(25) 3.163 65501
H(19) H(26) 3.119 65501
H(19) H(27) 2.619 65501
H(19) H(32) 3.461 65501
H(20) F(31) 2.813(4) 35402
H(20) F(32) 3.342(3) 35402
H(20) C(2) 3.483(4) .
H(20) C(3) 3.395(4) .
H(20) C(53) 3.580(4) .
H(20) C(66) 3.164(4) .
H(20) C(68) 3.532(4) 35402
H(20) C(92) 2.957(4) .
H(20) C(93) 3.080(3) .
H(20) C(94) 3.428(4) 35402
H(20) H(29) 3.548 35402
H(20) H(30) 3.132 35402
H(20) H(33) 3.301 .
H(20) H(46) 3.02(4) .
H(21) F(33) 2.808(3) 45502
H(21) F(34) 2.748(4) 45502
H(21) F(35) 3.036(3) 45502
H(21) C(61) 3.104(3) 45502
H(21) H(40) 3.267 .
H(22) O(2) 2.591 34502
H(22) C(14) 3.549 45501
H(22) C(57) 3.449 45501
H(22) C(73) 3.003 45501
H(22) C(87) 3.248 45501
H(22) C(108) 3.525 34502
H(22) H(5) 3.457 45501
H(22) H(13) 2.857 45501
H(22) H(18) 2.431 45501
H(22) H(39) 3.008 34502
H(23) S(2) 3.450 34502
H(23) O(2) 2.975 34502
H(23) C(81) 3.592 34502
H(23) C(91) 2.964 34502
H(23) C(99) 3.529 34502
H(23) C(108) 2.999 34502
H(23) H(39) 3.163 34502
H(25) H(4) 3.422 .
H(25) H(19) 3.163 45501
H(25) H(46) 3.438 .
H(26) F(2) 2.929 34402
H(26) F(19) 3.576 45501
H(26) F(25) 3.558 34402
H(26) F(26) 3.564 45501
H(26) C(11) 2.975 45501
H(26) C(71) 3.284 45501
H(26) C(87) 2.728 45501
H(26) C(89) 3.318 45501
H(26) C(90) 3.287 45501
H(26) H(5) 2.525 45501
H(26) H(18) 2.485 45501
H(26) H(19) 3.119 45501
H(27) F(2) 3.309 34402
H(27) F(25) 2.414 34402
H(27) C(90) 3.283 45501
H(27) C(101) 3.429 34402
H(27) H(19) 2.619 45501
H(28) O(6) 3.228 .
H(28) C(70) 3.539 .
H(28) C(73) 3.450 45502
H(28) C(78) 3.286 .
H(28) C(80) 3.178 .
H(28) H(13) 2.558 45502
H(28) H(16) 3.406 .
H(28) H(18) 3.551 45502
H(28) H(43) 3.421 .
H(28) H(44) 3.232 .
H(28) H(45) 2.837 .
H(29) F(32) 3.397 35402
H(29) C(10) 2.666 34402
H(29) C(46) 3.199 34402
H(29) C(106) 3.354 34402
H(29) H(1) 3.555 34402
H(29) H(4) 2.383 34402
H(29) H(9) 3.316 34402
H(29) H(20) 3.548 34402
H(30) F(25) 3.073 34402
H(30) C(106) 3.349 34402
H(30) H(20) 3.132 34402
H(31) H(46) 2.630 .
H(32) F(1) 3.406 45501
H(32) F(9) 3.524 45501
H(32) F(15) 2.878 56501
H(32) F(31) 3.197 56501
H(32) F(32) 3.034 56501
H(32) C(94) 3.287 56501
H(32) H(19) 3.461 45501
H(33) F(32) 2.823 35402
H(33) O(4) 2.638 34402
H(33) C(46) 3.309 34402
H(33) H(1) 2.923 34402
H(33) H(9) 2.957 34402
H(33) H(20) 3.301 .
H(34) F(28) 3.394 35402
H(34) F(29) 2.909 35402
H(34) O(4) 3.303 34402
H(34) H(14) 3.572 45501
H(35) F(39) 2.951 34502
H(35) F(40) 3.339 34502
H(35) C(103) 3.599 34502
H(35) C(116) 3.522 34502
H(35) H(37) 3.278 34502
H(36) F(15) 2.699 56501
H(36) H(43) 3.569 .
H(37) F(35) 2.732 35502
H(37) H(35) 3.278 35502
H(38) F(1) 2.948 45501
H(38) F(28) 3.115 35402
H(38) F(30) 3.401 35402
H(38) F(31) 3.592 56501
H(38) H(11) 3.332 35402
H(38) H(14) 3.550 45501
H(39) F(19) 2.955 45502
H(39) C(5) 3.138 35502
H(39) C(6) 3.222 35502
H(39) H(22) 3.008 35502
H(39) H(23) 3.163 35502
H(40) F(18) 3.562 45502
H(40) F(19) 3.331 45502
H(40) C(14) 3.530 .
H(40) C(41) 3.060 .
H(40) C(56) 3.517 .
H(40) C(70) 3.446 .
H(40) C(87) 3.477 45502
H(40) C(89) 3.592 45502
H(40) C(107) 3.027 .
H(40) H(13) 3.430 45502
H(40) H(16) 3.398 44502
H(40) H(18) 3.349 45502
H(40) H(21) 3.267 .
H(40) H(45) 3.423 .
H(41) F(8) 3.004 34502
H(41) O(1) 2.466 54501
H(41) O(4) 3.154 54501
H(41) H(9) 3.411 54501
H(42) F(18) 2.938 45502
H(42) F(19) 3.346 45502
H(42) F(39) 3.327 34502
H(42) F(40) 3.575 34502
H(42) C(70) 2.829 44502
H(42) C(80) 2.738 44502
H(42) H(12) 2.701 44502
H(42) H(16) 2.552 44502
H(43) S(2) 2.11(3) .
H(43) O(1) 2.47(3) .
H(43) O(2) 3.23(3) .
H(43) O(3) 2.14(3) .
H(43) O(6) 3.48(3) .
H(43) N(1) 0.90(3) .
H(43) N(2) 3.15(3) .
H(43) C(9) 2.75(3) .
H(43) C(28) 2.68(3) .
H(43) C(40) 3.01(3) .
H(43) C(46) 2.89(3) .
H(43) C(51) 2.02(3) .
H(43) C(54) 3.20(2) .
H(43) C(58) 2.58(3) .
H(43) C(91) 2.99(3) .
H(43) H(9) 2.84(3) .
H(43) H(28) 3.421 .
H(43) H(36) 3.569 .
H(43) H(44) 3.19(5) .
H(43) H(46) 2.56(5) .
H(44) S(1) 2.05(3) .
H(44) O(4) 3.12(3) .
H(44) O(5) 2.45(3) .
H(44) O(6) 2.32(3) .
H(44) N(1) 3.09(4) .
H(44) N(2) 0.76(3) .
H(44) C(12) 3.60(4) .
H(44) C(13) 2.61(4) .
H(44) C(30) 2.77(4) .
H(44) C(40) 1.92(3) .
H(44) C(46) 3.04(3) .
H(44) C(69) 2.64(3) .
H(44) C(72) 3.02(4) .
H(44) C(78) 3.28(3) .
H(44) H(9) 3.24(3) .
H(44) H(15) 2.67(3) .
H(44) H(28) 3.232 .
H(44) H(43) 3.19(5) .
H(44) H(45) 2.79(5) .
H(45) O(6) 0.83(3) .
H(45) N(1) 3.59(3) .
H(45) N(2) 3.45(3) .
H(45) C(12) 2.46(4) .
H(45) C(13) 1.85(4) .
H(45) C(28) 3.57(4) .
H(45) C(30) 3.09(4) .
H(45) C(44) 2.42(3) .
H(45) C(51) 2.99(4) .
H(45) C(54) 2.68(4) .
H(45) C(56) 2.68(3) .
H(45) C(57) 3.22(3) .
H(45) C(78) 2.94(3) .
H(45) C(112) 3.05(4) .
H(45) H(7) 3.03(4) .
H(45) H(15) 2.92(3) .
H(45) H(28) 2.837 .
H(45) H(40) 3.423 .
H(45) H(44) 2.79(5) .
H(46) O(3) 0.86(4) .
H(46) N(1) 3.37(4) .
H(46) C(2) 3.06(4) .
H(46) C(3) 3.05(4) .
H(46) C(9) 3.11(5) .
H(46) C(10) 2.63(4) .
H(46) C(37) 3.53(4) .
H(46) C(40) 3.12(4) .
H(46) C(46) 2.91(4) .
H(46) C(53) 2.47(4) .
H(46) C(58) 1.87(5) .
H(46) C(62) 2.80(5) .
H(46) C(69) 3.08(5) .
H(46) C(76) 3.40(4) .
H(46) C(82) 2.46(5) .
H(46) C(106) 2.57(5) .
H(46) H(4) 3.10(4) .
H(46) H(9) 3.49(4) .
H(46) H(11) 3.34(5) .
H(46) H(20) 3.02(4) .
H(46) H(25) 3.438 .
H(46) H(31) 2.630 .
H(46) H(43) 2.56(5) .
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
O(4) S(1) N(2) C(40) 49.2(2)
O(4) S(1) C(72) C(63) -40.9(2)
O(4) S(1) C(72) C(65) 142.0(2)
O(5) S(1) N(2) C(40) -178.2(2)
O(5) S(1) C(72) C(63) -174.1(2)
O(5) S(1) C(72) C(65) 8.8(2)
N(2) S(1) C(72) C(63) 73.3(2)
N(2) S(1) C(72) C(65) -103.8(2)
C(72) S(1) N(2) C(40) -64.1(2)
O(1) S(2) N(1) C(51) 177.6(2)
O(1) S(2) C(91) C(99) 7.2(2)
O(1) S(2) C(91) C(108) -172.4(2)
O(2) S(2) N(1) C(51) 46.2(2)
O(2) S(2) C(91) C(99) 139.5(2)
O(2) S(2) C(91) C(108) -40.2(2)
N(1) S(2) C(91) C(99) -105.6(2)
N(1) S(2) C(91) C(108) 74.8(2)
C(91) S(2) N(1) C(51) -68.4(2)
S(2) N(1) C(51) C(28) 106.7(3)
S(2) N(1) C(51) C(54) -73.3(3)
S(1) N(2) C(40) C(46) -70.7(3)
S(1) N(2) C(40) C(69) 110.4(2)
C(2) C(1) C(68) C(67) 179.6(2)
C(68) C(1) C(2) C(53) 124.3(3)
C(68) C(1) C(2) C(66) -51.6(3)
C(2) C(1) C(76) C(48) 179.7(2)
C(76) C(1) C(2) C(53) -55.8(4)
C(76) C(1) C(2) C(66) 128.4(3)
C(68) C(1) C(76) C(48) -0.4(4)
C(76) C(1) C(68) C(67) -0.4(4)
C(1) C(2) C(53) C(3) -173.7(2)
C(1) C(2) C(53) C(82) 2.3(4)
C(1) C(2) C(66) C(92) 175.1(2)
C(53) C(2) C(66) C(92) -0.8(4)
C(66) C(2) C(53) C(3) 1.9(4)
C(66) C(2) C(53) C(82) 178.0(2)
C(37) C(3) C(53) C(2) 177.5(2)
C(37) C(3) C(53) C(82) 1.3(3)
C(53) C(3) C(37) C(85) -179.7(2)
C(37) C(3) C(93) C(92) -179.0(2)
C(37) C(3) C(93) C(95) 1.0(3)
C(93) C(3) C(37) C(85) -0.5(4)
C(53) C(3) C(93) C(92) 0.3(3)
C(53) C(3) C(93) C(95) -179.8(2)
C(93) C(3) C(53) C(2) -1.7(3)
C(93) C(3) C(53) C(82) -177.9(2)
C(7) C(4) C(52) C(50) 3.4(3)
C(52) C(4) C(7) C(6) -3.9(3)
C(52) C(4) C(7) C(8) 177.2(2)
C(7) C(4) C(82) C(53) -178.3(2)
C(7) C(4) C(82) C(58) 0.1(2)
C(82) C(4) C(7) C(6) 175.0(2)
C(82) C(4) C(7) C(8) -3.8(3)
C(52) C(4) C(82) C(53) 0.7(3)
C(52) C(4) C(82) C(58) 179.0(2)
C(82) C(4) C(52) C(50) -175.5(2)
C(6) C(5) C(50) C(52) -2.4(4)
C(50) C(5) C(6) C(7) 1.8(4)
C(5) C(6) C(7) C(4) 1.4(3)
C(5) C(6) C(7) C(8) -179.8(2)
C(4) C(7) C(8) C(9) 4.7(3)
C(6) C(7) C(8) C(9) -174.1(2)
C(7) C(8) C(9) C(28) 179.7(2)
C(7) C(8) C(9) C(58) -1.7(3)
C(8) C(9) C(28) C(51) -121.5(3)
C(8) C(9) C(28) C(96) 53.9(3)
C(8) C(9) C(58) O(3) 178.6(2)
C(8) C(9) C(58) C(82) -2.4(3)
C(28) C(9) C(58) O(3) -2.8(3)
C(28) C(9) C(58) C(82) 176.2(2)
C(58) C(9) C(28) C(51) 60.0(4)
C(58) C(9) C(28) C(96) -124.7(3)
C(46) C(10) C(106) C(62) 0.1(3)
C(106) C(10) C(46) C(40) 0.1(3)
C(39) C(11) C(90) C(74) -3.2(4)
C(90) C(11) C(39) C(12) -177.5(2)
C(90) C(11) C(39) C(49) 1.6(4)
C(13) C(12) C(39) C(11) 172.1(2)
C(13) C(12) C(39) C(49) -7.1(3)
C(39) C(12) C(13) O(6) -177.9(2)
C(39) C(12) C(13) C(30) 3.1(3)
C(13) C(12) C(44) C(56) -73.9(3)
C(13) C(12) C(44) C(57) 105.4(3)
C(44) C(12) C(13) O(6) 0.8(3)
C(44) C(12) C(13) C(30) -178.2(2)
C(39) C(12) C(44) C(56) 104.8(3)
C(39) C(12) C(44) C(57) -75.9(3)
C(44) C(12) C(39) C(11) -6.6(4)
C(44) C(12) C(39) C(49) 174.3(2)
O(6) C(13) C(30) C(60) -175.9(2)
O(6) C(13) C(30) C(69) 5.8(3)
C(12) C(13) C(30) C(60) 3.2(4)
C(12) C(13) C(30) C(69) -175.0(2)
C(41) C(14) C(73) C(57) -0.0(3)
C(73) C(14) C(41) C(56) -2.5(4)
C(73) C(14) C(41) C(107) 176.8(2)
C(9) C(28) C(51) N(1) -4.2(4)
C(9) C(28) C(51) C(54) 175.7(3)
C(9) C(28) C(96) C(115) -174.6(3)
C(51) C(28) C(96) C(115) 0.9(5)
C(96) C(28) C(51) N(1) -179.5(3)
C(96) C(28) C(51) C(54) 0.4(4)
C(13) C(30) C(60) C(49) -5.5(4)
C(13) C(30) C(69) C(40) 60.1(3)
C(13) C(30) C(69) C(62) -123.6(3)
C(60) C(30) C(69) C(40) -118.2(3)
C(60) C(30) C(69) C(62) 58.2(3)
C(69) C(30) C(60) C(49) 172.8(2)
C(71) C(35) C(114) C(84) 0.8(5)
C(71) C(35) C(114) C(86) -176.8(3)
C(114) C(35) C(71) C(57) 179.5(2)
C(114) C(35) C(71) C(87) -2.5(4)
C(3) C(37) C(85) C(104) -0.3(4)
C(11) C(39) C(49) C(45) 0.8(3)
C(11) C(39) C(49) C(60) -174.3(2)
C(12) C(39) C(49) C(45) 180(179)
C(12) C(39) C(49) C(60) 4.9(3)
N(2) C(40) C(46) C(10) -179.3(2)
N(2) C(40) C(69) C(30) -4.4(4)
N(2) C(40) C(69) C(62) 179.2(2)
C(46) C(40) C(69) C(30) 176.7(2)
C(46) C(40) C(69) C(62) 0.3(4)
C(69) C(40) C(46) C(10) -0.3(4)
C(14) C(41) C(56) C(44) 2.4(4)
C(14) C(41) C(56) C(78) -178.4(2)
C(14) C(41) C(107) C(70) -179.9(2)
C(56) C(41) C(107) C(70) -0.7(4)
C(107) C(41) C(56) C(44) -176.9(2)
C(107) C(41) C(56) C(78) 2.3(4)
C(63) C(43) C(101) F(2) 148.7(3)
C(63) C(43) C(101) F(25) 29.8(4)
C(63) C(43) C(101) F(27) -92.3(4)
C(101) C(43) C(63) C(72) 174.6(2)
C(63) C(43) C(109) C(59) 0.2(4)
C(109) C(43) C(63) C(72) -1.6(4)
C(101) C(43) C(109) C(59) -175.9(2)
C(109) C(43) C(101) F(2) -35.0(4)
C(109) C(43) C(101) F(25) -153.9(3)
C(109) C(43) C(101) F(27) 84.0(4)
C(12) C(44) C(56) C(41) 179.6(2)
C(12) C(44) C(56) C(78) 0.4(3)
C(12) C(44) C(57) C(71) -1.9(4)
C(12) C(44) C(57) C(73) 178.0(2)
C(56) C(44) C(57) C(71) 177.4(2)
C(56) C(44) C(57) C(73) -2.8(4)
C(57) C(44) C(56) C(41) 0.2(3)
C(57) C(44) C(56) C(78) -179.0(2)
C(49) C(45) C(74) C(90) 0.3(4)
C(74) C(45) C(49) C(39) -1.8(4)
C(74) C(45) C(49) C(60) 173.2(2)
C(61) C(48) C(76) C(1) -174.9(3)
C(76) C(48) C(61) F(33) -33.2(4)
C(76) C(48) C(61) F(34) -157.0(3)
C(76) C(48) C(61) F(35) 81.2(3)
C(61) C(48) C(113) C(67) 174.8(3)
C(113) C(48) C(61) F(33) 150.7(3)
C(113) C(48) C(61) F(34) 26.9(4)
C(113) C(48) C(61) F(35) -94.9(3)
C(76) C(48) C(113) C(67) -1.2(4)
C(113) C(48) C(76) C(1) 1.2(4)
C(39) C(49) C(60) C(30) 1.5(4)
C(45) C(49) C(60) C(30) -173.5(2)
C(5) C(50) C(52) C(4) -0.2(4)
N(1) C(51) C(54) C(112) 178.9(3)
C(28) C(51) C(54) C(112) -1.1(5)
C(2) C(53) C(82) C(4) -93.4(3)
C(2) C(53) C(82) C(58) 88.3(3)
C(3) C(53) C(82) C(4) 82.7(3)
C(3) C(53) C(82) C(58) -95.6(3)
C(51) C(54) C(112) C(115) 0.5(6)
C(41) C(56) C(78) C(80) -3.5(4)
C(44) C(56) C(78) C(80) 175.7(2)
C(44) C(57) C(71) C(35) -39.7(4)
C(44) C(57) C(71) C(87) 142.3(2)
C(44) C(57) C(73) C(14) 2.7(4)
C(71) C(57) C(73) C(14) -177.4(2)
C(73) C(57) C(71) C(35) 140.4(3)
C(73) C(57) C(71) C(87) -37.5(4)
O(3) C(58) C(82) C(4) -177.9(2)
O(3) C(58) C(82) C(53) 0.3(3)
C(9) C(58) C(82) C(4) 3.1(3)
C(9) C(58) C(82) C(53) -178.6(2)
C(65) C(59) C(88) F(1) 162.0(3)
C(65) C(59) C(88) F(9) 41.0(4)
C(65) C(59) C(88) F(10) -77.4(4)
C(88) C(59) C(65) C(72) 174.9(2)
C(65) C(59) C(109) C(43) 2.0(4)
C(109) C(59) C(65) C(72) -2.7(4)
C(88) C(59) C(109) C(43) -175.6(2)
C(109) C(59) C(88) F(1) -20.4(4)
C(109) C(59) C(88) F(9) -141.4(3)
C(109) C(59) C(88) F(10) 100.2(3)
C(69) C(62) C(106) C(10) -0.2(4)
C(106) C(62) C(69) C(30) -176.5(2)
C(106) C(62) C(69) C(40) -0.0(4)
C(43) C(63) C(72) S(1) -176.3(2)
C(43) C(63) C(72) C(65) 0.8(4)
C(59) C(65) C(72) S(1) 178.3(2)
C(59) C(65) C(72) C(63) 1.3(4)
C(2) C(66) C(92) C(93) -0.7(4)
C(68) C(67) C(94) F(15) -114.2(3)
C(68) C(67) C(94) F(31) 6.3(4)
C(68) C(67) C(94) F(32) 125.9(3)
C(94) C(67) C(68) C(1) 177.3(3)
C(68) C(67) C(113) C(48) 0.5(4)
C(113) C(67) C(68) C(1) 0.4(4)
C(94) C(67) C(113) C(48) -176.6(3)
C(113) C(67) C(94) F(15) 62.9(4)
C(113) C(67) C(94) F(31) -176.6(3)
C(113) C(67) C(94) F(32) -57.0(4)
C(80) C(70) C(107) C(41) 0.0(4)
C(107) C(70) C(80) C(78) -1.1(5)
C(35) C(71) C(87) C(89) 2.5(4)
C(57) C(71) C(87) C(89) -179.4(2)
C(45) C(74) C(90) C(11) 2.3(4)
C(56) C(78) C(80) C(70) 2.9(4)
C(97) C(81) C(103) C(98) 179.6(3)
C(103) C(81) C(97) F(8) 28.3(4)
C(103) C(81) C(97) F(36) -92.1(3)
C(103) C(81) C(97) F(37) 144.4(3)
C(97) C(81) C(108) C(91) 179.6(2)
C(108) C(81) C(97) F(8) -152.7(2)
C(108) C(81) C(97) F(36) 86.9(4)
C(108) C(81) C(97) F(37) -36.7(4)
C(103) C(81) C(108) C(91) -1.5(4)
C(108) C(81) C(103) C(98) 0.7(4)
C(89) C(84) C(114) C(35) 1.0(5)
C(89) C(84) C(114) C(86) 178.6(3)
C(114) C(84) C(89) C(87) -1.0(5)
C(114) C(84) C(89) C(100) -179.7(3)
C(37) C(85) C(104) C(95) 0.7(4)
F(28) C(86) C(114) C(35) 0.5(5)
F(28) C(86) C(114) C(84) -177.2(3)
F(29) C(86) C(114) C(35) -117.8(3)
F(29) C(86) C(114) C(84) 64.5(4)
F(30) C(86) C(114) C(35) 121.5(4)
F(30) C(86) C(114) C(84) -56.2(5)
C(71) C(87) C(89) C(84) -0.8(5)
C(71) C(87) C(89) C(100) 177.9(3)
C(84) C(89) C(100) F(18) -48.9(4)
C(84) C(89) C(100) F(19) -169.8(3)
C(84) C(89) C(100) F(26) 71.7(4)
C(87) C(89) C(100) F(18) 132.5(3)
C(87) C(89) C(100) F(19) 11.5(4)
C(87) C(89) C(100) F(26) -107.0(3)
S(2) C(91) C(99) C(98) -179.7(2)
S(2) C(91) C(108) C(81) -179.3(2)
C(99) C(91) C(108) C(81) 1.1(4)
C(108) C(91) C(99) C(98) -0.0(3)
C(66) C(92) C(93) C(3) 0.9(4)
C(66) C(92) C(93) C(95) -179.1(2)
C(3) C(93) C(95) C(104) -0.6(4)
C(92) C(93) C(95) C(104) 179.4(2)
C(93) C(95) C(104) C(85) -0.3(4)
C(28) C(96) C(115) C(112) -1.6(6)
C(99) C(98) C(103) C(81) 0.4(4)
C(103) C(98) C(99) C(91) -0.7(4)
C(99) C(98) C(116) F(38) 65.5(5)
C(99) C(98) C(116) F(39) -172.0(4)
C(99) C(98) C(116) F(40) -57.1(5)
C(116) C(98) C(99) C(91) -179.4(3)
C(103) C(98) C(116) F(38) -113.2(4)
C(103) C(98) C(116) F(39) 9.3(6)
C(103) C(98) C(116) F(40) 124.2(4)
C(116) C(98) C(103) C(81) 179.1(3)
C(54) C(112) C(115) C(96) 0.9(6)
