#------------------------------------------------------------------------------
#$Date: 2008-03-04 17:06:16 +0100 (Tue, 04 Mar 2008) $
#$Revision: 218 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002992.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_2002992
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     104
_journal_page_last     113
_publ_author_name
;
        Carl Henrik G\"orbitz
;
_chemical_name_systematic
;
 L-leucyl-L-valine ethanol (1:1)
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C13 H28 N2 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     276.37
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     11.01120(10)
_cell_length_b     23.51860(10)
_cell_length_c     12.26360(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.0121(8)
_cell_angle_gamma     90.00
_cell_volume     3175.88(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     150(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.50
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.156
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     0.085
_exptl_absorpt_correction_type     'multiscan (SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.950
_exptl_absorpt_correction_T_max     0.979
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
                           'Sets of exposures each taken over 0.6\% \w rotation'
_diffrn_reflns_number     50343
_diffrn_reflns_av_R_equivalents     0.0388
_diffrn_reflns_av_sigmaI/netI     0.0791
_diffrn_reflns_theta_min     1.85
_diffrn_reflns_theta_max     43.12
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -44
_diffrn_reflns_limit_k_max     45
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     'not applicable to area detectors'
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     none
_reflns_number_total     38561
_reflns_number_observed     28178
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1004
_refine_ls_R_factor_obs     0.0645
_refine_ls_wR_factor_all     0.1441
_refine_ls_wR_factor_obs     0.1249
_refine_ls_goodness_of_fit_all     1.072
_refine_ls_goodness_of_fit_obs     1.088
_refine_ls_restrained_S_all     1.072
_refine_ls_restrained_S_obs     1.088
_refine_ls_number_reflns     38561
_refine_ls_number_parameters     734
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.065
_refine_ls_shift/esd_mean     0.008
_refine_diff_density_max     0.541
_refine_diff_density_min     -0.321
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     -0.2(5)
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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1A 0.09900(14) 0.94651(7) 0.14833(14) 0.0245(3) Uani d . 1 . O
    O2A 0.06421(14) 0.95806(8) -0.20245(14) 0.0289(3) Uani d . 1 . O
    O3A 0.24732(11) 0.93667(7) -0.13667(12) 0.0224(3) Uani d . 1 . O
    N1A -0.09194(14) 0.99961(7) 0.24707(12) 0.0172(2) Uani d . 1 . N
    H1A -0.1436(14) 1.0265(6) 0.2666(4) 0.024(4) Uiso calc R 1 . H
    H2A -0.0181(13) 1.0088(7) 0.2691(4) 0.024(4) Uiso calc R 1 . H
    H3A -0.1136(15) 0.9670(6) 0.2773(5) 0.024(4) Uiso calc R 1 . H
    N2A -0.0180(2) 0.92152(9) 0.0031(2) 0.0164(3) Uani d . 1 . N
    H4A -0.076(2)   0.92140(9) -0.0162(8) 0.020 Uiso calc R 1 . H
    C1A -0.0927(2) 0.99360(8) 0.1263(2) 0.0143(3) Uani d . 1 . C
    H11A -0.1744(2) 0.98034(8) 0.1012(2) 0.017 Uiso calc R 1 . H
    C2A -0.0622(2) 1.05117(11) 0.0738(2) 0.0179(4) Uani d . 1 . C
    H21A 0.0106(2) 1.06696(11) 0.1102(2) 0.021 Uiso calc R 1 . H
    H22A -0.0411(2) 1.04470(11) -0.0037(2) 0.021 Uiso calc R 1 . H
    C3A -0.1641(3) 1.09540(13) 0.0793(2) 0.0250(5) Uani d . 1 . C
    H31A -0.1968(3) 1.09577(13) 0.1554(2) 0.030 Uiso calc R 1 . H
    C4A -0.2676(3) 1.0818(2) 0.0027(3) 0.0456(9) Uani d . 1 . C
    H41A -0.2969(16) 1.0432(5) 0.0169(15) 0.068 Uiso calc R 1 . H
    H42A -0.2391(7) 1.0845(11) -0.0729(3) 0.068 Uiso calc R 1 . H
    H43A -0.3339(10) 1.1090(7) 0.0143(16) 0.068 Uiso calc R 1 . H
    C5A -0.1122(4) 1.15480(15) 0.0544(3) 0.0398(8) Uani d . 1 . C
    H51A -0.0432(13) 1.1624(4) 0.1027(13) 0.060 Uiso calc R 1 . H
    H52A -0.1752(7) 1.1836(2) 0.0662(18) 0.060 Uiso calc R 1 . H
    H53A -0.0851(19) 1.1562(3) -0.0217(6) 0.060 Uiso calc R 1 . H
    C6A 0.0043(2) 0.95045(8) 0.0942(2) 0.0154(3) Uani d . 1 . C
    C7A 0.0732(2) 0.89021(10) -0.0578(2) 0.0161(4) Uani d . 1 . C
    H71A 0.1362(2) 0.87557(10) -0.0062(2) 0.019 Uiso calc R 1 . H
    C8A 0.0137(3) 0.83991(12) -0.1171(2) 0.0210(5) Uani d . 1 . C
    H81A -0.0554(3) 0.85534(12) -0.1609(2) 0.025 Uiso calc R 1 . H
    C9A -0.0386(3) 0.79698(12) -0.0367(3) 0.0346(6) Uani d . 1 . C
    H91A -0.0967(15) 0.8161(2) 0.0115(12) 0.052 Uiso calc R 1 . H
    H92A 0.0273(4) 0.7806(7) 0.0069(13) 0.052 Uiso calc R 1 . H
    H93A -0.0800(18) 0.7666(5) -0.0769(3) 0.052 Uiso calc R 1 . H
    C10A 0.1018(3) 0.8117(2) -0.1964(3) 0.0295(6) Uani d . 1 . C
    H04A 0.1349(15) 0.8405(2) -0.2461(11) 0.044 Uiso calc R 1 . H
    H05A 0.0588(6) 0.7826(6) -0.2386(12) 0.044 Uiso calc R 1 . H
    H06A 0.1683(11) 0.7940(8) -0.1556(3) 0.044 Uiso calc R 1 . H
    C11A 0.1331(2) 0.93193(9) -0.1391(2) 0.0162(3) Uani d . 1 . C
    O1B 0.5474(2) 0.93906(8) 0.16286(14) 0.0312(4) Uani d . 1 . O
    O2B 0.60970(14) 0.95462(8) -0.18257(14) 0.0265(3) Uani d . 1 . O
    O3B 0.75266(13) 0.91765(9) -0.0772(2) 0.0404(4) Uani d . 1 . O
    N1B 0.35106(14) 0.99688(7) 0.23991(13) 0.0179(3) Uani d . 1 . N
    H1B 0.2876(16) 1.0172(7) 0.2539(3) 0.029(4) Uiso calc R 1 . H
    H2B 0.4140(13) 1.0122(8) 0.2698(6) 0.029(4) Uiso calc R 1 . H
    H3B 0.3410(16) 0.9630(6) 0.2656(5) 0.029(4) Uiso calc R 1 . H
    N2B 0.4549(2) 0.92255(9) -0.0001(2) 0.0154(3) Uani d . 1 . N
    H4B 0.398(2)   0.9266(2) -0.0322(12) 0.019 Uiso calc R 1 . H
    C1B 0.3693(2) 0.99374(8) 0.1195(2) 0.0151(3) Uani d . 1 . C
    H1CB 0.2914(2) 0.98328(8) 0.0827(2) 0.018 Uiso calc R 1 . H
    C2B 0.4137(2) 1.05192(11) 0.0782(2) 0.0175(4) Uani d . 1 . C
    H21B 0.4773(2) 1.06625(11) 0.1282(2) 0.021 Uiso calc R 1 . H
    H22B 0.4510(2) 1.04697(11) 0.0054(2) 0.021 Uiso calc R 1 . H
    C3B 0.3118(2) 1.09652(12) 0.0701(2) 0.0213(4) Uani d . 1 . C
    H31B 0.2591(2) 1.09317(12) 0.1362(2) 0.026 Uiso calc R 1 . H
    C4B 0.2333(3) 1.08738(14) -0.0306(2) 0.0274(5) Uani d . 1 . C
    H41B 0.1633(10) 1.1131(6) -0.0281(8) 0.041 Uiso calc R 1 . H
    H42B 0.2049(15) 1.0479(3) -0.0324(9) 0.041 Uiso calc R 1 . H
    H43B 0.2813(6) 1.0953(8) -0.0962(2) 0.041 Uiso calc R 1 . H
    C5B 0.3688(4) 1.15653(14) 0.0687(3) 0.0354(7) Uani d . 1 . C
    H51B 0.4187(17) 1.1618(4) 0.1341(10) 0.053 Uiso calc R 1 . H
    H52B 0.3042(4) 1.18518(14) 0.0674(19) 0.053 Uiso calc R 1 . H
    H53B 0.4198(17) 1.1607(4) 0.0037(10) 0.053 Uiso calc R 1 . H
    C6B 0.4658(2) 0.94861(8) 0.0965(2) 0.0162(3) Uani d . 1 . C
    C7B 0.5503(2) 0.88668(10) -0.0444(2) 0.0142(3) Uani d . 1 . C
    H71B 0.5927(2) 0.86820(10) 0.0184(2) 0.017 Uiso calc R 1 . H
    C8B 0.4974(3) 0.83940(12) -0.1157(2) 0.0198(4) Uani d . 1 . C
    H81B 0.4410(3) 0.85731(12) -0.1696(2) 0.024 Uiso calc R 1 . H
    C9B 0.4241(3) 0.79782(13) -0.0469(3) 0.0316(6) Uani d . 1 . C
    H91B 0.3934(16) 0.7671(5) -0.0934(4) 0.047 Uiso calc R 1 . H
    H92B 0.3557(11) 0.8178(2) -0.0132(14) 0.047 Uiso calc R 1 . H
    H93B 0.4761(6) 0.7818(7) 0.0102(11) 0.047 Uiso calc R 1 . H
    C10B 0.5969(4) 0.8084(2) -0.1794(3) 0.0314(7) Uani d . 1 . C
    H04B 0.6407(13) 0.8357(2) -0.2253(13) 0.047 Uiso calc R 1 . H
    H05B 0.5601(4) 0.7790(6) -0.2254(13) 0.047 Uiso calc R 1 . H
    H06B 0.6537(11) 0.7906(8) -0.1281(3) 0.047 Uiso calc R 1 . H
    C11B 0.6446(2) 0.92283(9) -0.1059(2) 0.0169(3) Uani d . 1 . C
    O1E 0.2411(2) 0.89284(9) 0.3009(2) 0.0331(5) Uani d . 1 . O
    H1E 0.178(3)   0.9052(17) 0.271(3)   0.050 Uiso d . 1 . H
    C1E 0.2673(3) 0.83947(12) 0.2513(3) 0.0421(7) Uani d . 1 . C
    H11E 0.3366(3) 0.82159(12) 0.2897(3) 0.051 Uiso calc R 1 . H
    H12E 0.2916(3) 0.84578(12) 0.1746(3) 0.051 Uiso calc R 1 . H
    C2E 0.1608(5) 0.7999(2) 0.2544(5) 0.071(2) Uani d . 1 . C
    H21E 0.1831(11) 0.7636(5) 0.221(3)   0.107 Uiso calc R 1 . H
    H22E 0.0928(11) 0.8169(7) 0.214(2)   0.107 Uiso calc R 1 . H
    H23E 0.137(2)   0.7934(12) 0.3303(5) 0.107 Uiso calc R 1 . H
    O1F 0.7564(2) 0.90558(9) 0.2837(2) 0.0265(4) Uani d . 1 . O
    H1F 0.692(3)   0.9185(15) 0.272(3)   0.040 Uiso d . 1 . H
    C1F 0.7733(3) 0.85523(13) 0.2178(3) 0.0345(6) Uani d . 1 . C
    H11F 0.8548(3) 0.83914(13) 0.2326(3) 0.041 Uiso calc R 1 . H
    H12F 0.7701(3) 0.86593(13) 0.1398(3) 0.041 Uiso calc R 1 . H
    C2F 0.6784(4) 0.81042(14) 0.2399(3) 0.0434(8) Uani d . 1 . C
    H21F 0.6971(14) 0.7762(4) 0.1976(17) 0.065 Uiso calc R 1 . H
    H22F 0.5983(5) 0.8249(4) 0.219(2)   0.065 Uiso calc R 1 . H
    H23F 0.6783(17) 0.8011(8) 0.3178(5) 0.065 Uiso calc R 1 . H
    O1C 0.65086(13) 0.05474(7) 0.64944(13) 0.0233(3) Uani d . 1 . O
    O2C 0.68550(14) 0.04208(8) 0.29870(15) 0.0278(3) Uani d . 1 . O
    O3C 0.50198(11) 0.06346(7) 0.36361(12) 0.0227(3) Uani d . 1 . O
    N1C 0.84058(14) 0.00070(7) 0.74804(12) 0.0179(3) Uani d . 1 . N
    H1C 0.8986(18) -0.0245(8) 0.7690(5) 0.045(5) Uiso calc R 1 . H
    H2C 0.7666(16) -0.0120(9) 0.7699(5) 0.045(5) Uiso calc R 1 . H
    H3C 0.8556(19) 0.0351(7) 0.7790(7) 0.045(5) Uiso calc R 1 . H
    N2C 0.7678(2) 0.07867(9) 0.5040(2) 0.0161(3) Uani d . 1 . N
    H4C 0.843(2)   0.07862(9) 0.4787(8) 0.019 Uiso calc R 1 . H
    C1C 0.8421(2) 0.00651(8) 0.6268(2) 0.0147(3) Uani d . 1 . C
    H11C 0.9238(2) 0.01953(8) 0.6016(2) 0.018 Uiso calc R 1 . H
    C2C 0.8095(2) -0.05070(11) 0.5736(2) 0.0187(4) Uani d . 1 . C
    H21C 0.7905(2) -0.04394(11) 0.4957(2) 0.022 Uiso calc R 1 . H
    H22C 0.7351(2) -0.06562(11) 0.6087(2) 0.022 Uiso calc R 1 . H
    C3C 0.9096(2) -0.09655(11) 0.5808(2) 0.0221(5) Uani d . 1 . C
    H31C 0.9400(2) -0.09821(11) 0.6575(2) 0.026 Uiso calc R 1 . H
    C4C 1.0152(3) -0.08204(15) 0.5059(3) 0.0455(9) Uani d . 1 . C
    H41C 1.0468(16) -0.0443(5) 0.5246(15) 0.068 Uiso calc R 1 . H
    H42C 0.9873(6) -0.0820(11) 0.4300(4) 0.068 Uiso calc R 1 . H
    H43C 1.0796(11) -0.1104(7) 0.5148(17) 0.068 Uiso calc R 1 . H
    C5C 0.8574(4) -0.1540(2) 0.5509(3) 0.0416(8) Uani d . 1 . C
    H51C 0.7963(16) -0.1651(5) 0.6050(11) 0.062 Uiso calc R 1 . H
    H52C 0.9226(5) -0.1824(2) 0.5496(19) 0.062 Uiso calc R 1 . H
    H53C 0.8195(19) -0.1518(3) 0.4787(9) 0.062 Uiso calc R 1 . H
    C6C 0.7449(2) 0.05019(8) 0.59555(15) 0.0142(3) Uani d . 1 . C
    C7C 0.6754(2) 0.11008(10) 0.4427(2) 0.0141(3) Uani d . 1 . C
    H71C 0.6122(2) 0.12501(10) 0.4938(2) 0.017 Uiso calc R 1 . H
    C8C 0.7366(3) 0.16011(12) 0.3817(2) 0.0182(4) Uani d . 1 . C
    H81C 0.8059(3) 0.14473(12) 0.3381(2) 0.022 Uiso calc R 1 . H
    C9C 0.7866(3) 0.20363(12) 0.4632(3) 0.0329(6) Uani d . 1 . C
    H91C 0.8303(17) 0.2335(5) 0.4236(3) 0.049 Uiso calc R 1 . H
    H92C 0.8422(15) 0.1846(2) 0.5138(11) 0.049 Uiso calc R 1 . H
    H93C 0.7193(3) 0.2206(7) 0.5041(12) 0.049 Uiso calc R 1 . H
    C10C 0.6476(3) 0.18839(15) 0.3040(3) 0.0298(6) Uani d . 1 . C
    H04C 0.6291(15) 0.1624(4) 0.2438(9) 0.045 Uiso calc R 1 . H
    H05C 0.6837(8) 0.2233(5) 0.2749(14) 0.045 Uiso calc R 1 . H
    H06C 0.5726(8) 0.1977(8) 0.3432(5) 0.045 Uiso calc R 1 . H
    C11C 0.6167(2) 0.06821(9) 0.3613(2) 0.0167(3) Uani d . 1 . C
    O1D 0.1999(2) 0.05945(8) 0.65968(14) 0.0314(4) Uani d . 1 . O
    O2D 0.13878(13) 0.04529(8) 0.31782(14) 0.0260(3) Uani d . 1 . O
    O3D -0.00423(13) 0.08325(9) 0.4221(2) 0.0379(4) Uani d . 1 . O
    N1D 0.39797(14) 0.00299(7) 0.73896(12) 0.0174(2) Uani d . 1 . N
    H1D 0.4656(15) -0.0182(7) 0.7539(3) 0.024(4) Uiso calc R 1 . H
    H2D 0.3317(12) -0.0135(7) 0.7709(6) 0.024(4) Uiso calc R 1 . H
    H3D 0.4079(15) 0.0389(6) 0.7659(5) 0.024(4) Uiso calc R 1 . H
    N2D 0.2948(2) 0.07719(9) 0.4985(2) 0.0153(3) Uani d . 1 . N
    H4D 0.3614(19) 0.0726(2) 0.4610(11) 0.018 Uiso calc R 1 . H
    C1D 0.3794(2) 0.00576(8) 0.6180(2) 0.0147(3) Uani d . 1 . C
    H11D 0.4573(2) 0.01643(8) 0.5813(2) 0.018 Uiso calc R 1 . H
    C2D 0.3363(2) -0.05240(11) 0.5763(2) 0.0187(4) Uani d . 1 . C
    H21D 0.3010(2) -0.04746(11) 0.5026(2) 0.022 Uiso calc R 1 . H
    H22D 0.2709(2) -0.06638(11) 0.6248(2) 0.022 Uiso calc R 1 . H
    C3D 0.4366(2) -0.09766(11) 0.5705(2) 0.0203(4) Uani d . 1 . C
    H31D 0.4895(2) -0.09388(11) 0.6364(2) 0.024 Uiso calc R 1 . H
    C4D 0.5148(3) -0.08852(13) 0.4685(2) 0.0267(5) Uani d . 1 . C
    H41D 0.5428(15) -0.0490(2) 0.4661(9) 0.040 Uiso calc R 1 . H
    H42D 0.4665(6) -0.0967(8) 0.4032(2) 0.040 Uiso calc R 1 . H
    H43D 0.5852(10) -0.1140(6) 0.4709(8) 0.040 Uiso calc R 1 . H
    C5D 0.3818(4) -0.15675(15) 0.5696(3) 0.0359(7) Uani d . 1 . C
    H51D 0.3410(18) -0.1639(4) 0.6392(8) 0.054 Uiso calc R 1 . H
    H52D 0.4463(4) -0.1849(2) 0.5589(19) 0.054 Uiso calc R 1 . H
    H53D 0.3228(16) -0.1596(3) 0.5100(12) 0.054 Uiso calc R 1 . H
    C6D 0.2828(2) 0.05080(8) 0.5949(2) 0.0160(3) Uani d . 1 . C
    C7D 0.1979(2) 0.11364(10) 0.4547(2) 0.0152(4) Uani d . 1 . C
    H71D 0.1561(2) 0.13255(10) 0.5174(2) 0.018 Uiso calc R 1 . H
    C8D 0.2520(3) 0.16030(12) 0.3810(2) 0.0180(4) Uani d . 1 . C
    H81D 0.3065(3) 0.14196(12) 0.3261(2) 0.022 Uiso calc R 1 . H
    C9D 0.3275(2) 0.20190(12) 0.4498(2) 0.0292(5) Uani d . 1 . C
    H91D 0.3925(11) 0.1811(2) 0.4871(13) 0.044 Uiso calc R 1 . H
    H92D 0.2751(4) 0.2202(6) 0.5040(11) 0.044 Uiso calc R 1 . H
    H93D 0.3632(15) 0.2309(5) 0.4023(3) 0.044 Uiso calc R 1 . H
    C10D 0.1511(3) 0.19223(15) 0.3205(3) 0.0304(7) Uani d . 1 . C
    H04D 0.1146(14) 0.1671(3) 0.2658(13) 0.046 Uiso calc R 1 . H
    H05D 0.1854(5) 0.2257(5) 0.2843(15) 0.046 Uiso calc R 1 . H
    H06D 0.0888(11) 0.2043(8) 0.3726(4) 0.046 Uiso calc R 1 . H
    C11D 0.1038(2) 0.07731(9) 0.3937(2) 0.0168(3) Uani d . 1 . C
    O1G 0.5025(2) 0.10857(9) 0.7971(2) 0.0368(5) Uani d . 1 . O
    H1G 0.558(4)   0.0984(16) 0.738(3)   0.055 Uiso d . 1 . H
    C1G 0.4704(3) 0.1593(2) 0.7467(3) 0.0456(8) Uani d . 1 . C
    H11G 0.3992(3) 0.1756(2) 0.7847(3) 0.055 Uiso calc R 1 . H
    H12G 0.4462(3) 0.1513(2) 0.6705(3) 0.055 Uiso calc R 1 . H
    C2G 0.5711(5) 0.2020(2) 0.7466(5) 0.077(2) Uani d . 1 . C
    H21G 0.5471(15) 0.2350(7) 0.703(3)   0.115 Uiso calc R 1 . H
    H22G 0.6443(11) 0.1849(5) 0.715(3)   0.115 Uiso calc R 1 . H
    H23G 0.588(2)   0.2141(12) 0.8215(6) 0.115 Uiso calc R 1 . H
    O1H -0.0060(2) 0.09470(9) 0.7821(2) 0.0275(4) Uani d . 1 . O
    H1H 0.047(3)   0.0838(15) 0.748(3)   0.041 Uiso d . 1 . H
    C1H -0.0179(2) 0.14497(11) 0.7205(2) 0.0297(5) Uani d . 1 . C
    H11H -0.0983(2) 0.16211(11) 0.7352(2) 0.036 Uiso calc R 1 . H
    H12H -0.0140(2) 0.13547(11) 0.6420(2) 0.036 Uiso calc R 1 . H
    C2H 0.0804(3) 0.18807(15) 0.7469(3) 0.0432(8) Uani d . 1 . C
    H21H 0.0717(15) 0.2212(5) 0.6991(15) 0.065 Uiso calc R 1 . H
    H22H 0.1604(4) 0.1708(4) 0.736(2)   0.065 Uiso calc R 1 . H
    H23H 0.0727(15) 0.2001(8) 0.8231(7) 0.065 Uiso calc R 1 . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1A 0.0183(6) 0.0293(7) 0.0258(7) 0.0061(6) -0.0080(5) -0.0055(6)
    O2A 0.0175(6) 0.0331(8) 0.0361(8) -0.0005(6) -0.0057(6) 0.0196(7)
    O3A 0.0122(4) 0.0319(7) 0.0232(6) -0.0020(4) -0.0023(4) 0.0105(6)
    N1A 0.0169(6) 0.0180(6) 0.0168(6) 0.0000(5) 0.0009(5) 0.0020(6)
    N2A 0.0115(6) 0.0205(7) 0.0173(7) 0.0030(6) -0.0013(5) 0.0015(6)
    C1A 0.0119(6) 0.0168(7) 0.0141(7) 0.0005(6) 0.0008(5) 0.0015(6)
    C2A 0.0171(8) 0.0154(7) 0.0212(8) -0.0003(6) 0.0024(6) 0.0047(7)
    C3A 0.0292(11) 0.0188(9) 0.0268(10) 0.0051(8) 0.0073(8) 0.0044(8)
    C4A 0.0237(11) 0.0338(14) 0.079(3) 0.0083(10) -0.0093(14) 0.008(2)
    C5A 0.049(2) 0.0145(10) 0.056(2) -0.0006(10) -0.0052(15) 0.0079(11)
    C6A 0.0130(6) 0.0148(7) 0.0183(7) 0.0003(6) 0.0008(6) 0.0031(6)
    C7A 0.0167(8) 0.0156(7) 0.0160(8) 0.0026(6) 0.0004(6) 0.0025(6)
    C8A 0.0212(9) 0.0166(9) 0.0252(11) 0.0002(7) 0.0027(8) 0.0022(8)
    C9A 0.047(2) 0.0193(9) 0.0375(14) -0.0071(10) 0.0112(12) 0.0016(9)
    C10A 0.0306(13) 0.0281(13) 0.0299(13) 0.0035(10) 0.0017(10) -0.0070(10)
    C11A 0.0111(6) 0.0190(8) 0.0185(8) 0.0022(5) -0.0019(6) 0.0049(7)
    O1B 0.0287(7) 0.0382(9) 0.0268(8) 0.0160(7) -0.0128(6) -0.0103(7)
    O2B 0.0187(6) 0.0309(8) 0.0300(8) -0.0005(6) 0.0005(6) 0.0200(7)
    O3B 0.0145(6) 0.0572(11) 0.0494(10) -0.0062(6) -0.0090(6) 0.0267(10)
    N1B 0.0170(6) 0.0171(6) 0.0195(7) 0.0022(5) 0.0017(5) 0.0026(6)
    N2B 0.0135(7) 0.0177(7) 0.0152(6) 0.0019(5) -0.0025(5) 0.0024(5)
    C1B 0.0139(6) 0.0148(6) 0.0165(7) 0.0014(6) 0.0003(6) 0.0021(6)
    C2B 0.0177(8) 0.0161(8) 0.0188(8) -0.0014(6) 0.0013(6) 0.0058(7)
    C3B 0.0239(10) 0.0182(8) 0.0217(9) 0.0015(7) 0.0022(7) 0.0043(7)
    C4B 0.0206(9) 0.0307(11) 0.0308(11) 0.0039(8) -0.0017(8) 0.0078(10)
    C5B 0.050(2) 0.0155(10) 0.0406(14) -0.0029(10) -0.0047(13) 0.0033(10)
    C6B 0.0125(6) 0.0178(7) 0.0183(7) 0.0019(6) -0.0024(6) 0.0014(6)
    C7B 0.0120(7) 0.0147(7) 0.0160(8) 0.0018(6) 0.0005(6) 0.0032(6)
    C8B 0.0215(9) 0.0173(9) 0.0206(10) 0.0005(7) 0.0017(7) 0.0002(8)
    C9B 0.0383(13) 0.0223(10) 0.0341(12) -0.0106(10) 0.0080(11) 0.0005(9)
    C10B 0.0316(13) 0.0252(12) 0.0373(15) 0.0021(10) 0.0053(11) -0.0075(11)
    C11B 0.0118(6) 0.0198(8) 0.0190(8) 0.0012(5) -0.0002(6) 0.0027(7)
    O1E 0.0301(9) 0.0289(9) 0.0404(11) 0.0003(7) -0.0071(8) 0.0082(8)
    C1E 0.0374(13) 0.0283(12) 0.061(2) 0.0008(10) -0.0083(13) -0.0017(12)
    C2E 0.059(2) 0.0288(15) 0.125(4) -0.0128(14) -0.031(2) 0.001(2)
    O1F 0.0201(7) 0.0253(8) 0.0340(9) -0.0004(6) -0.0034(6) 0.0061(7)
    C1F 0.0269(10) 0.0401(14) 0.0365(13) 0.0009(9) -0.0006(9) 0.0028(11)
    C2F 0.052(2) 0.0246(12) 0.053(2) -0.0087(11) -0.0056(14) 0.0104(12)
    O1C 0.0179(5) 0.0275(7) 0.0245(7) 0.0063(5) 0.0070(5) 0.0132(6)
    O2C 0.0175(6) 0.0311(8) 0.0349(8) -0.0012(6) 0.0057(6) -0.0107(7)
    O3C 0.0125(5) 0.0323(7) 0.0234(6) -0.0014(4) 0.0019(4) -0.0014(6)
    N1C 0.0182(6) 0.0200(6) 0.0155(6) 0.0011(5) -0.0013(5) 0.0081(6)
    N2C 0.0123(6) 0.0196(7) 0.0163(6) 0.0023(6) 0.0011(5) 0.0092(5)
    C1C 0.0142(6) 0.0154(7) 0.0146(7) 0.0006(6) -0.0011(6) 0.0051(6)
    C2C 0.0176(9) 0.0180(8) 0.0206(8) -0.0001(7) -0.0033(7) 0.0047(7)
    C3C 0.0267(11) 0.0159(8) 0.0235(9) 0.0051(7) -0.0056(8) 0.0031(7)
    C4C 0.0252(11) 0.0308(14) 0.080(3) 0.0076(9) 0.0140(15) 0.006(2)
    C5C 0.053(2) 0.0197(12) 0.053(2) 0.0011(11) 0.003(2) -0.0003(12)
    C6C 0.0127(6) 0.0149(6) 0.0151(7) 0.0008(6) -0.0011(6) 0.0059(6)
    C7C 0.0101(6) 0.0170(7) 0.0150(7) 0.0021(5) -0.0007(5) 0.0065(6)
    C8C 0.0213(9) 0.0153(8) 0.0181(9) 0.0005(7) 0.0000(7) 0.0073(7)
    C9C 0.045(2) 0.0193(9) 0.0344(12) -0.0056(10) -0.0110(12) 0.0043(9)
    C10C 0.0341(14) 0.0243(12) 0.0312(13) 0.0018(10) -0.0082(10) 0.0166(10)
    C11C 0.0145(6) 0.0166(8) 0.0189(9) -0.0006(5) -0.0004(6) 0.0058(7)
    O1D 0.0281(7) 0.0359(9) 0.0302(8) 0.0157(7) 0.0162(7) 0.0193(7)
    O2D 0.0162(6) 0.0312(8) 0.0306(8) 0.0002(5) 0.0003(6) -0.0085(7)
    O3D 0.0132(5) 0.0546(11) 0.0460(10) -0.0033(6) 0.0076(6) -0.0172(9)
    N1D 0.0176(6) 0.0178(6) 0.0170(6) 0.0016(5) -0.0001(5) 0.0050(5)
    N2D 0.0119(6) 0.0178(7) 0.0160(6) 0.0032(5) 0.0026(5) 0.0072(5)
    C1D 0.0129(6) 0.0148(6) 0.0164(7) 0.0012(6) 0.0010(6) 0.0059(6)
    C2D 0.0150(8) 0.0177(8) 0.0235(9) 0.0004(6) 0.0004(6) 0.0050(7)
    C3D 0.0246(10) 0.0132(8) 0.0232(9) 0.0044(7) -0.0030(7) 0.0034(7)
    C4D 0.0230(9) 0.0253(11) 0.0318(11) 0.0042(8) 0.0020(8) -0.0005(9)
    C5D 0.044(2) 0.0187(11) 0.045(2) -0.0011(10) -0.0003(13) 0.0027(11)
    C6D 0.0151(7) 0.0155(7) 0.0173(7) 0.0012(6) 0.0027(6) 0.0062(6)
    C7D 0.0153(7) 0.0153(8) 0.0150(8) 0.0025(6) 0.0018(6) 0.0045(6)
    C8D 0.0195(9) 0.0167(9) 0.0177(9) 0.0005(7) 0.0018(7) 0.0075(7)
    C9D 0.0328(12) 0.0206(9) 0.0341(12) -0.0084(9) -0.0030(10) 0.0058(9)
    C10D 0.0339(14) 0.0217(11) 0.0356(14) 0.0030(10) -0.0093(11) 0.0140(10)
    C11D 0.0129(6) 0.0179(8) 0.0196(8) 0.0012(5) 0.0024(6) 0.0062(7)
    O1G 0.0317(9) 0.0249(9) 0.0538(13) -0.0002(7) 0.0129(9) 0.0018(9)
    C1G 0.0374(14) 0.047(2) 0.053(2) -0.0031(12) 0.0042(13) 0.0169(15)
    C2G 0.068(2) 0.034(2) 0.128(4) -0.015(2) 0.048(3) -0.008(2)
    O1H 0.0220(7) 0.0276(9) 0.0329(9) 0.0013(6) 0.0036(6) -0.0016(7)
    C1H 0.0245(9) 0.0283(11) 0.0362(12) 0.0038(8) -0.0001(8) 0.0044(10)
    C2H 0.0413(15) 0.0296(14) 0.059(2) -0.0041(11) 0.0046(13) 0.0069(13)