data_2003623
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume    	C51
_journal_page_first    	1447
_journal_page_last    	1452
_publ_section_title    	
;
A Crystalline Inclusion Compound and Two Host Structures
Containing
Chiral Molecules Derived From Lactic Acid
;
_chemical_formula_moiety    	'C23 H20 O2'
_chemical_formula_sum    	' C23 H20 O2 '
_chemical_formula_weight    	328.41
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,z'
    '1/2+x,1/2-y,z'
    '1/2-x,1/2+y,z'
    '1/2+x,1/2+y,1/2+z'
    '1/2-x,1/2-y,1/2+z'
    'x,-y,1/2+z'
    '-x,y,1/2+z'
_symmetry_space_group_name_H-M    	'I b a 2'
_cell_length_a    	25.5347(33)
_cell_length_b    	17.3004(14)
_cell_length_c    	7.6486(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	3378.9(5)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.291
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	61
_cell_measurement_theta_min    	2
_cell_measurement_theta_max    	45
_exptl_absorpt_coefficient_mu    	0.600
_cell_measurement_temperature    	295
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.13
_exptl_crystal_size_min    	0.13
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Philips PW1100 four-circle'
_diffrn_measurement_method    	'\w/2\q scans'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1565
_reflns_number_total    	1565
_reflns_number_observed    	1414
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	65
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	31
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	21
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	90
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	'F'
_refine_ls_R_factor_obs    	0.035
_refine_ls_wR_factor_obs    	0.039
_refine_ls_goodness_of_fit_obs    	1.15
_refine_ls_number_reflns    	1414
_refine_ls_number_parameters    	305
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'empirical'
_refine_ls_shift/esd_max    	0.12
_refine_diff_density_max    	0.12
_refine_diff_density_min    	-0.12
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) 0.3729(1) 0.2127(2) -0.1199(5) .038(1)
    C(2) 0.3363(1) 0.2412(2) -0.2698(5) .046(1)
    C(3) 0.3653(1) 0.2875(3) -0.4071(6) .064(1)
    O(4) 0.4092(1) 0.1594(1) -0.2000 .047(1)
    O(5) 0.3120(1) 0.1750(1) -0.3486(5) .062(1)
    C(11) 0.3444(1) 0.1678(1) 0.0261(4) .036(1)
    C(12) 0.2907(1) 0.1572(2) 0.0198(5) .045(1)
    C(13) 0.2645(1) 0.1106(2) 0.1430(6) .052(1)
    C(14) 0.2915(1) 0.0743(2) 0.2718(6) .054(1)
    C(15) 0.3461(1) 0.0834(2) 0.2858(5) .044(1)
    C(16) 0.3746(1) 0.0437(2) 0.4174(6) .056(1)
    C(17) 0.4273(2) 0.0503(2) 0.4308(6) .060(1)
    C(18) 0.4549(1) 0.0978(2) 0.3134(5) .055(1)
    C(19) 0.4290(1) 0.1359(2) 0.1832(5) .045(1)
    C(20) 0.3738(1) 0.1306(1) 0.1625(5) .039(1)
    C(21) 0.4052(1) 0.2812(2) -0.0506(5) .038(1)
    C(22) 0.4574(1) 0.2847(2) -0.0944(5) .047(1)
    C(23) 0.4901(1) 0.3435(2) -0.0298(6) .054(1)
    C(24) 0.4702(1) 0.3990(2) 0.0757(6) .057(1)
    C(25) 0.4163(1) 0.4005(2) 0.1181(5) .048(1)
    C(26) 0.3958(1) 0.4599(2) 0.2253(6) .060(1)
    C(27) 0.3411(2) 0.4636(2) 0.2629(6) .061(1)
    C(28) 0.3100(1) 0.4072(2) 0.1969(5) .051(1)
    C(29) 0.3287(1) 0.3477(2) 0.0965(5) .042(1)
    C(30) 0.3827(1) 0.3414(1) 0.0539(5) .038(1)
    H2 0.308(1) 0.277(2) -0.215(5) .022(8)
    H31 0.378(2) 0.340(3) -0.356(8) .060(13)
    H32 0.397(1) 0.256(2) -0.443(5) .032(10)
    H33 0.340(2) 0.300(3) -0.406(8) .067(15)
    H4 0.391(2) 0.121(3) -0.244(7) .056(13)
    H5 0.329(3) 0.162(4) -0.470(14) .150(27)
    H12 0.268(1) 0.184(2) -0.075(5) .019(8)
    H13 0.227(1) 0.103(2) 0.134(5) .035(9)
    H14 0.274(1) 0.041(2) 0.350(6) .037(10)
    H16 0.353(1) 0.012(3) 0.494(6) .045(12)
    H17 0.444(1) 0.024(2) 0.513(6) .038(10)
    H18 0.494(2) 0.103(2) 0.323(5) .036(10)
    H19 0.448(1) 0.168(2) 0.103(5) .018(7)
    H22 0.472(1) 0.243(2) -0.178(5) .028(9)
    H23 0.528(2) 0.343(2) -0.066(6) .028(11)
    H24 0.495(2) 0.438(2) 0.122(6) .052(11)
    H26 0.422(2) 0.501(3) 0.265(7) .059(12)
    H27 0.332(1) 0.500(3) 0.334(6) .037(9)
    H28 0.274(1) 0.411(2) 0.219(5) .025(9)
    H29 0.303(1) 0.307(2) 0.053(5) .019(8)