#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003602.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_2003602
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1198
_journal_page_last    	1201
_publ_section_title
;
The 2:1 Adduct of an \a-L-Altropyranose Derivative with
Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)-4-heptanone
at 173 K
;
_chemical_formula_sum    	'C43 H52 F24 N2 O15'
_chemical_formula_weight    	1292.87
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a    	11.623(1)
_cell_length_b    	20.861(2)
_cell_length_c    	12.570(1)
_cell_angle_alpha    	90.0
_cell_angle_beta    	116.47(1)
_cell_angle_gamma    	90.0
_cell_volume    	2728.3(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.574
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	CuK\a
_diffrn_radiation_wavelength    	1.54178
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	42.0
_cell_measurement_theta_max    	50.9
_exptl_absorpt_coefficient_mu    	1.522
_cell_measurement_temperature    	173(1)
_exptl_crystal_description    	'transparent prisms'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.4
_exptl_crystal_size_min    	0.4
_exptl_crystal_colour    	colorless
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method    	'2\q/\w scans'
_exptl_absorpt_correction_type    	none
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	12030
_reflns_number_total    	11034
_reflns_number_observed    	10719
_reflns_observed_criterion    	I>2sigma(I)
_diffrn_reflns_av_R_equivalents    	0.0384
_diffrn_reflns_theta_max    	76.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	26
_diffrn_reflns_limit_l_min    	-15
_diffrn_reflns_limit_l_max    	15
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	'120 min'
_diffrn_standards_decay_%    	1
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0475
_refine_ls_wR_factor_obs    	0.1246
_refine_ls_wR_factor_all    	0.1284
_refine_ls_goodness_of_fit_obs    	1.028
_refine_ls_goodness_of_fit_all    	1.038
_refine_ls_number_reflns    	11027
_refine_ls_number_parameters    	816
_refine_ls_hydrogen_treatment    	'H atoms with riding model'
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0886P)^2^ + 0.9226P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	0.003
_refine_diff_density_max    	0.386
_refine_diff_density_min    	-0.243
_refine_ls_extinction_method    	SHELXL93
_refine_ls_extinction_coef    	0.0013(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009
    'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
    'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018
    'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032
    'F' 'F' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0727 0.053
_refine_ls_abs_structure_details    	'\c = 0.12(8) (Flack, 1983)'
_refine_ls_abs_structure_Flack    	0.12(8)
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    F1 1 1.0418(2) 0.41370(9) 0.7559(2) 0.0519(5)
    F2 1 1.0042(2) 0.32336(9) 0.6656(2) 0.0477(4)
    F3 1 0.8763(2) 0.40222(11) 0.5876(2) 0.0583(5)
    F4 1 0.8653(2) 0.30308(12) 0.9169(2) 0.0591(5)
    F5 1 1.0299(2) 0.36034(13) 0.9469(2) 0.0656(6)
    F6 1 1.0032(2) 0.26878(12) 0.8617(2) 0.0677(6)
    O1 1 0.4098(2) 0.34501(8) 0.75136(14) 0.0257(3)
    O2 1 0.59332(15) 0.45879(7) 0.81527(13) 0.0225(3)
    O3 1 0.8053(2) 0.40702(8) 0.7670(2) 0.0285(3)
    O4 1 0.7735(2) 0.30937(8) 0.6774(2) 0.0301(4)
    O5 1 0.4396(2) 0.34682(8) 0.58026(13) 0.0255(3)
    O6 1 0.7393(2) 0.42587(8) 0.99906(14) 0.0284(3)
    N1 1 0.6453(2) 0.52504(9) 0.9658(2) 0.0252(4)
    H11 1 0.5836(2) 0.54791(9) 0.9111(2) 0.042(9)
    C1 1 0.4547(2) 0.38101(10) 0.6828(2) 0.0220(4)
    H1 1 0.4042(2) 0.42169(10) 0.6575(2) 0.027(7)
    C2 1 0.5951(2) 0.39757(10) 0.7637(2) 0.0207(4)
    H2 1 0.6348(2) 0.36436(10) 0.8271(2) 0.018(6)
    C3 1 0.6699(2) 0.40340(10) 0.6903(2) 0.0230(4)
    H3 1 0.6412(2) 0.44228(10) 0.6385(2) 0.019(6)
    C4 1 0.6542(2) 0.34338(11) 0.6142(2) 0.0239(4)
    H4 1 0.6431(2) 0.35588(11) 0.5334(2) 0.041(9)
    C5 1 0.5426(2) 0.30220(11) 0.6042(2) 0.0253(4)
    H5 1 0.5651(2) 0.27951(11) 0.6811(2) 0.032(8)
    C6 1 0.4975(3) 0.25427(13) 0.5028(2) 0.0341(5)
    H61 1 0.4344(17) 0.2252(7) 0.5087(12) 0.038(9)
    H62 1 0.5712(4) 0.2295(8) 0.5073(13) 0.070(13)
    H63 1 0.4580(21) 0.27721(14) 0.4268(2) 0.054(11)
    C7 1 0.2751(3) 0.3312(2) 0.6873(2) 0.0384(6)
    H71 1 0.2463(5) 0.3089(9) 0.7398(6) 0.036(8)
    H72 1 0.2600(4) 0.3039(9) 0.6189(11) 0.048(10)
    H73 1 0.2272(3) 0.3713(2) 0.6596(16) 0.054(11)
    C8 1 0.8650(2) 0.35312(12) 0.7503(2) 0.0292(5)
    C9 1 0.9494(3) 0.37352(13) 0.6898(3) 0.0373(6)
    C10 1 0.9427(3) 0.3207(2) 0.8714(3) 0.0437(6)
    C11 1 0.6678(2) 0.46723(10) 0.9351(2) 0.0219(4)
    C12 1 0.7155(2) 0.55360(10) 1.0840(2) 0.0234(4)
    H12 1 0.7420(2) 0.51880(10) 1.1451(2) 0.024(7)
    C13 1 0.8352(2) 0.58867(11) 1.0944(2) 0.0284(5)
    H131 1 0.8105(2) 0.62042(11) 1.0294(2) 0.059(11)
    H132 1 0.8949(2) 0.55755(11) 1.0860(2) 0.048(10)
    C14 1 0.9034(2) 0.62308(12) 1.2147(2) 0.0315(5)
    H141 1 0.9353(2) 0.59096(12) 1.2795(2) 0.037(8)
    H142 1 0.9783(2) 0.64706(12) 1.2177(2) 0.050(10)
    C15 1 0.8124(3) 0.66928(12) 1.2334(2) 0.0334(5)
    H151 1 0.8572(3) 0.68928(12) 1.3129(2) 0.072(14)
    H152 1 0.7869(3) 0.70377(12) 1.1731(2) 0.038(8)
    C16 1 0.6933(3) 0.63451(14) 1.2235(2) 0.0361(6)
    H161 1 0.6335(3) 0.66584(14) 1.2314(2) 0.072(14)
    H162 1 0.7181(3) 0.60319(14) 1.2892(2) 0.058(11)
    C17 1 0.6252(2) 0.59954(12) 1.1047(2) 0.0297(5)
    H171 1 0.5514(2) 0.57516(12) 1.1034(2) 0.050(10)
    H172 1 0.5913(2) 0.63138(12) 1.0396(2) 0.030(7)
    F21 1 1.2112(2) 0.03538(10) 0.3456(2) 0.0617(6)
    F22 1 1.2480(2) 0.12659(13) 0.4325(3) 0.0911(10)
    F23 1 1.1589(2) 0.05208(12) 0.4876(2) 0.0637(6)
    F24 1 0.9092(3) 0.15164(14) 0.1215(2) 0.0842(9)
    F25 1 1.0396(3) 0.07822(13) 0.1252(2) 0.0759(7)
    F26 1 1.1137(4) 0.16938(12) 0.2056(4) 0.0961(11)
    O21 1 0.5262(2) 0.11489(8) 0.21893(13) 0.0248(3)
    O22 1 0.6767(2) 0.00391(7) 0.20063(13) 0.0240(3)
    O23 1 0.9440(2) 0.05132(8) 0.2798(2) 0.0304(4)
    O24 1 0.9932(2) 0.15173(8) 0.3567(2) 0.0339(4)
    O25 1 0.7066(2) 0.13492(9) 0.39784(14) 0.0290(3)
    O26 1 0.6891(2) 0.02351(8) 0.02745(14) 0.0283(3)
    N21 1 0.6262(2) -0.07331(9) 0.0688(2) 0.0264(4)
    H211 1 0.6112(2) -0.09386(9) 0.1224(2) 0.045(9)
    C21 1 0.6416(2) 0.08932(10) 0.3078(2) 0.0218(4)
    H21 1 0.6202(2) 0.05138(10) 0.3443(2) 0.030(7)
    C22 1 0.7227(2) 0.06642(10) 0.2457(2) 0.0215(4)
    H22 1 0.7124(2) 0.09620(10) 0.1797(2) 0.031(8)
    C23 1 0.8630(2) 0.06235(10) 0.3373(2) 0.0224(4)
    H23 1 0.8745(2) 0.02708(10) 0.3950(2) 0.025(7)
    C24 1 0.9108(2) 0.12582(11) 0.4037(2) 0.0244(4)
    H24 1 0.9610(2) 0.11771(11) 0.4908(2) 0.048(10)
    C25 1 0.8019(2) 0.17210(11) 0.3811(2) 0.0258(4)
    H25 1 0.7654(2) 0.18847(11) 0.2977(2) 0.046(10)
    C26 1 0.8420(3) 0.22749(13) 0.4672(2) 0.0360(6)
    H261 1 0.7695(7) 0.2570(6) 0.4460(12) 0.039(9)
    H262 1 0.9140(14) 0.2502(7) 0.4636(15) 0.063(12)
    H263 1 0.8685(20) 0.2113(2) 0.5480(3) 0.043(9)
    C27 1 0.4333(2) 0.12494(12) 0.2635(2) 0.0299(5)
    H271 1 0.3527(8) 0.1403(12) 0.1990(6) 0.078(15)
    H272 1 0.4660(11) 0.1569(9) 0.3273(15) 0.068(13)
    H273 1 0.4178(18) 0.0845(3) 0.2945(21) 0.040(9)
    C28 1 1.0299(3) 0.10199(12) 0.3053(2) 0.0325(5)
    C29 1 1.1651(3) 0.0786(2) 0.3941(3) 0.0486(8)
    C30 1 1.0224(4) 0.1256(2) 0.1862(4) 0.0594(10)
    C31 1 0.6651(2) -0.01301(11) 0.0911(2) 0.0226(4)
    C32 1 0.6063(2) -0.10821(11) -0.0396(2) 0.0268(4)
    H32 1 0.6727(2) -0.09371(11) -0.0645(2) 0.030(7)
    C33 1 0.6279(3) -0.17932(13) -0.0078(2) 0.0393(6)
    H331 1 0.5715(3) -0.19276(13) 0.0284(2) 0.034(8)
    H332 1 0.7181(3) -0.18606(13) 0.0517(2) 0.062(12)
    C34 1 0.5992(4) -0.22093(13) -0.1176(3) 0.0473(7)
    H341 1 0.6635(4) -0.21190(13) -0.1472(3) 0.042(9)
    H342 1 0.6064(4) -0.26677(13) -0.0952(3) 0.033(8)
    C35 1 0.4663(3) -0.2077(2) -0.2149(3) 0.0502(8)
    H351 1 0.4016(3) -0.2204(2) -0.1878(3) 0.109(21)
    H352 1 0.4516(3) -0.2338(2) -0.2857(3) 0.059(12)
    C36 1 0.4498(3) -0.1369(2) -0.2485(3) 0.0434(7)
    H361 1 0.3615(3) -0.1293(2) -0.3112(3) 0.046(10)
    H362 1 0.5106(3) -0.1250(2) -0.2808(3) 0.049(10)
    C37 1 0.4747(3) -0.09481(15) -0.1401(2) 0.0380(6)
    H371 1 0.4688(3) -0.04905(15) -0.1629(2) 0.034(8)
    H372 1 0.4081(3) -0.10344(15) -0.1131(2) 0.037(8)
    F41 1 2.0299(2) -0.02570(9) 0.6405(2) 0.0463(4)
    F42 1 1.9662(2) -0.11517(10) 0.54889(15) 0.0476(4)
    F43 1 2.1468(2) -0.10990(13) 0.7057(2) 0.0593(5)
    F44 1 1.8996(2) -0.18972(9) 0.8222(2) 0.0528(5)
    F45 1 2.0914(2) -0.19119(11) 0.8388(2) 0.0644(6)
    F46 1 1.9311(2) -0.21168(8) 0.6699(2) 0.0584(5)
    F47 1 1.6547(2) 0.12612(9) 0.8539(2) 0.0525(5)
    F48 1 1.8493(2) 0.12135(10) 0.8771(2) 0.0545(5)
    F49 1 1.7030(3) 0.16087(8) 0.7178(2) 0.0626(6)
    F50 1 1.5386(2) 0.07959(12) 0.5536(2) 0.0593(5)
    F51 1 1.4786(2) 0.05117(13) 0.6860(2) 0.0648(6)
    F52 1 1.5442(2) -0.01904(11) 0.6019(2) 0.0511(4)
    O41 1 2.0138(2) -0.06560(9) 0.83787(15) 0.0335(4)
    H41 1 2.0924(9) -0.0745(16) 0.8750(21) 0.061(12)
    O42 1 1.7486(2) -0.01594(10) 0.5085(2) 0.0377(4)
    O43 1 1.7255(2) 0.00083(9) 0.8293(2) 0.0343(4)
    H43 1 1.7099(38) 0.0163(6) 0.8832(18) 0.054(11)
    C41 1 1.9580(2) -0.10292(12) 0.7351(2) 0.0280(5)
    C42 1 2.0262(2) -0.08870(14) 0.6563(2) 0.0351(5)
    C43 1 1.9704(3) -0.17478(14) 0.7668(2) 0.0420(6)
    C44 1 1.8141(2) -0.08706(11) 0.6716(2) 0.0252(4)
    H441 1 1.7704(2) -0.11974(11) 0.6094(2) 0.032(8)
    H442 1 1.7784(2) -0.09017(11) 0.7297(2) 0.022(6)
    C45 1 1.7830(2) -0.02153(11) 0.6147(2) 0.0243(4)
    C46 1 1.7998(2) 0.03804(11) 0.6897(2) 0.0258(4)
    H461 1 1.7943(2) 0.07598(11) 0.6404(2) 0.025(7)
    H462 1 1.8875(2) 0.03726(11) 0.7563(2) 0.035(8)
    C47 1 1.7035(2) 0.04745(12) 0.7423(2) 0.0274(5)
    C48 1 1.7270(3) 0.11469(13) 0.7983(2) 0.0365(6)
    C49 1 1.5650(3) 0.0401(2) 0.6451(3) 0.0393(6)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    F1 0.0445(10) -0.0198(8) 0.0372(9) 0.0446(9) -0.0246(9) 0.0776(13)
    F2 0.0381(9) -0.0080(7) 0.0363(8) 0.0489(10) -0.0254(9) 0.0697(11)
    F3 0.0573(12) 0.0044(10) 0.0400(10) 0.0770(14) 0.0153(10) 0.0568(11)
    F4 0.0590(12) 0.0131(10) 0.0286(9) 0.0757(14) 0.0221(10) 0.0479(10)
    F5 0.0489(12) -0.0060(11) 0.0004(9) 0.083(2) -0.0068(10) 0.0425(10)
    F6 0.0652(14) 0.0339(11) 0.0261(11) 0.0645(13) 0.0136(11) 0.0691(14)
    O1 0.0220(8) -0.0026(6) 0.0103(6) 0.0324(8) 0.0003(6) 0.0229(7)
    O2 0.0247(7) 0.0029(6) 0.0062(6) 0.0220(7) -0.0025(5) 0.0172(6)
    O3 0.0222(8) -0.0027(6) 0.0128(7) 0.0291(8) -0.0099(7) 0.0344(8)
    O4 0.0243(8) -0.0035(6) 0.0147(7) 0.0269(8) -0.0102(7) 0.0396(9)
    O5 0.0244(8) -0.0010(6) 0.0072(6) 0.0309(8) -0.0055(6) 0.0186(7)
    O6 0.0302(8) 0.0032(6) 0.0037(6) 0.0248(8) -0.0001(6) 0.0215(7)
    N1 0.0281(10) 0.0025(7) 0.0039(7) 0.0221(8) -0.0013(7) 0.0182(8)
    C1 0.0245(10) 0.0002(8) 0.0091(8) 0.0233(9) -0.0014(7) 0.0179(9)
    C2 0.0221(10) 0.0005(7) 0.0095(8) 0.0194(9) -0.0007(7) 0.0206(9)
    C3 0.0229(10) -0.0027(8) 0.0104(8) 0.0224(10) -0.0026(8) 0.0237(9)
    C4 0.0264(11) -0.0020(8) 0.0131(8) 0.0238(10) -0.0033(8) 0.0236(10)
    C5 0.0266(11) -0.0032(8) 0.0115(8) 0.0264(10) -0.0058(8) 0.0233(10)
    C6 0.0375(13) -0.0078(10) 0.0146(10) 0.0330(12) -0.0136(10) 0.0311(12)
    C7 0.0236(12) -0.0103(11) 0.0112(10) 0.052(2) -0.0028(11) 0.0374(13)
    C8 0.0257(11) -0.0009(9) 0.0146(9) 0.0286(11) -0.0077(9) 0.0347(12)
    C9 0.0338(13) -0.0062(10) 0.0262(12) 0.0362(13) -0.0118(11) 0.050(2)
    C10 0.0347(14) 0.0079(12) 0.0126(11) 0.052(2) 0.0033(12) 0.0403(14)
    C11 0.0210(10) -0.0026(8) 0.0057(8) 0.0236(10) -0.0003(7) 0.0178(9)
    C12 0.0264(11) -0.0013(8) 0.0066(8) 0.0218(9) -0.0033(7) 0.0183(9)
    C13 0.0267(11) 0.0017(9) 0.0109(9) 0.0270(11) -0.0031(9) 0.0297(11)
    C14 0.0267(11) -0.0018(9) 0.0078(9) 0.0278(11) -0.0064(9) 0.0339(12)
    C15 0.0332(13) -0.0002(9) 0.0092(10) 0.0266(11) -0.0089(9) 0.0339(12)
    C16 0.0359(13) -0.0051(11) 0.0167(10) 0.0410(14) -0.0163(11) 0.0330(12)
    C17 0.0248(11) -0.0037(9) 0.0100(9) 0.0356(12) -0.0101(9) 0.0271(11)
    F21 0.0401(10) 0.0123(8) 0.0304(10) 0.0540(11) -0.0169(11) 0.092(2)
    F22 0.0304(10) -0.0172(10) 0.0275(13) 0.0669(14) -0.049(2) 0.159(3)
    F23 0.0493(11) 0.0206(10) 0.0046(9) 0.0783(14) -0.0008(10) 0.0452(10)
    F24 0.121(2) 0.055(2) 0.0564(15) 0.090(2) 0.0357(13) 0.0597(13)
    F25 0.118(2) 0.0214(14) 0.074(2) 0.0710(14) 0.0021(12) 0.0740(15)
    F26 0.141(3) -0.0060(15) 0.130(3) 0.0553(13) 0.009(2) 0.161(3)
    O21 0.0236(8) 0.0042(6) 0.0080(6) 0.0283(8) 0.0003(6) 0.0205(7)
    O22 0.0294(8) -0.0041(6) 0.0116(6) 0.0230(7) -0.0061(6) 0.0201(7)
    O23 0.0278(8) -0.0034(6) 0.0179(7) 0.0292(8) -0.0122(7) 0.0378(9)
    O24 0.0353(9) -0.0026(7) 0.0280(8) 0.0230(8) -0.0087(7) 0.0527(11)
    O25 0.0272(8) -0.0045(7) 0.0120(6) 0.0356(9) -0.0127(7) 0.0247(7)
    O26 0.0390(9) -0.0041(7) 0.0162(7) 0.0252(8) -0.0041(6) 0.0233(7)
    N21 0.0357(10) -0.0046(7) 0.0153(8) 0.0243(9) -0.0049(7) 0.0219(8)
    C21 0.0229(10) 0.0013(8) 0.0060(8) 0.0237(10) -0.0020(7) 0.0161(8)
    C22 0.0234(10) -0.0002(8) 0.0083(8) 0.0200(9) -0.0050(7) 0.0196(9)
    C23 0.0229(10) 0.0014(8) 0.0096(8) 0.0209(9) -0.0035(7) 0.0228(9)
    C24 0.0223(10) -0.0010(8) 0.0092(8) 0.0252(10) -0.0061(8) 0.0243(9)
    C25 0.0239(11) 0.0019(8) 0.0077(8) 0.0266(10) -0.0073(8) 0.0237(10)
    C26 0.0329(13) -0.0024(10) 0.0128(11) 0.0327(12) -0.0171(10) 0.0388(13)
    C27 0.0262(11) 0.0034(9) 0.0132(9) 0.0334(11) -0.0036(9) 0.0307(11)
    C28 0.0326(13) -0.0012(9) 0.0237(11) 0.0267(11) -0.0069(10) 0.0452(14)
    C29 0.0266(13) -0.0025(11) 0.0169(14) 0.0419(15) -0.0226(15) 0.072(2)
    C30 0.091(3) 0.014(2) 0.067(2) 0.045(2) 0.013(2) 0.075(2)
    C31 0.0244(10) 0.0018(8) 0.0095(8) 0.0236(10) -0.0036(7) 0.0196(9)
    C32 0.0344(12) -0.0049(9) 0.0155(9) 0.0251(10) -0.0080(8) 0.0237(10)
    C33 0.061(2) -0.0040(11) 0.0234(12) 0.0266(12) -0.0076(10) 0.0332(12)
    C34 0.079(2) -0.0050(13) 0.035(2) 0.0255(12) -0.0135(11) 0.046(2)
    C35 0.058(2) -0.032(2) 0.0308(15) 0.060(2) -0.0309(14) 0.042(2)
    C36 0.0372(14) -0.0049(13) 0.0122(11) 0.060(2) -0.0167(12) 0.0301(12)
    C37 0.0345(13) 0.0031(11) 0.0117(10) 0.0474(15) -0.0116(11) 0.0293(12)
    F41 0.0466(10) -0.0117(8) 0.0270(8) 0.0494(10) -0.0044(8) 0.0492(10)
    F42 0.0495(10) -0.0052(8) 0.0226(7) 0.0672(11) -0.0136(8) 0.0314(8)
    F43 0.0296(9) 0.0111(9) 0.0169(8) 0.089(2) -0.0087(10) 0.0571(11)
    F44 0.0773(13) 0.0037(9) 0.0290(9) 0.0344(8) 0.0108(7) 0.0479(9)
    F45 0.0674(13) 0.0315(10) 0.0063(9) 0.0540(12) 0.0107(9) 0.0499(10)
    F46 0.091(2) 0.0087(9) 0.0218(10) 0.0302(8) -0.0101(7) 0.0449(10)
    F47 0.0768(13) 0.0139(9) 0.0466(10) 0.0424(9) -0.0010(8) 0.0569(11)
    F48 0.0595(12) -0.0064(9) 0.0205(9) 0.0492(10) -0.0241(8) 0.0504(10)
    F49 0.116(2) 0.0136(10) 0.0517(13) 0.0274(8) 0.0119(8) 0.0584(11)
    F50 0.0450(10) 0.0171(10) 0.0063(8) 0.0809(14) 0.0192(9) 0.0383(9)
    F51 0.0364(10) 0.0108(10) 0.0313(9) 0.100(2) -0.0035(12) 0.0672(13)
    F52 0.0310(8) -0.0110(8) 0.0132(7) 0.0661(12) -0.0145(9) 0.0507(10)
    O41 0.0300(9) 0.0049(7) 0.0007(7) 0.0366(9) -0.0093(7) 0.0218(8)
    O42 0.0479(11) 0.0034(8) 0.0100(7) 0.0403(10) 0.0028(7) 0.0193(8)
    O43 0.0518(11) 0.0083(8) 0.0254(8) 0.0304(8) 0.0073(7) 0.0290(8)
    C41 0.0278(11) 0.0020(9) 0.0058(8) 0.0314(11) -0.0035(8) 0.0194(9)
    C42 0.0266(12) 0.0002(10) 0.0126(10) 0.0471(15) -0.0092(10) 0.0313(12)
    C43 0.051(2) 0.0113(12) 0.0116(12) 0.0348(13) -0.0013(10) 0.0322(13)
    C44 0.0239(11) -0.0023(8) 0.0072(8) 0.0259(10) -0.0014(8) 0.0225(9)
    C45 0.0213(10) -0.0012(8) 0.0068(8) 0.0299(11) -0.0010(8) 0.0192(9)
    C46 0.0260(11) -0.0001(8) 0.0120(9) 0.0263(10) 0.0007(8) 0.0257(10)
    C47 0.0301(12) 0.0029(9) 0.0121(9) 0.0282(11) 0.0035(8) 0.0239(10)
    C48 0.050(2) 0.0065(11) 0.0244(12) 0.0302(12) 0.0038(10) 0.0356(12)
    C49 0.0293(13) 0.0056(11) 0.0171(11) 0.052(2) 0.0033(12) 0.0384(13)
_cod_database_code 2003602