#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003624.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_2003624
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_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_sum    	' C52 H71 N1 O4 '
_chemical_formula_weight    	774.14
_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    	11.6039(5)
_cell_length_b    	31.6071(19)
_cell_length_c    	6.2398(2)
_cell_angle_alpha    	90
_cell_angle_beta    	102.220(3)
_cell_angle_gamma    	90
_cell_volume    	2236.7(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.149
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	74
_cell_measurement_theta_min    	2
_cell_measurement_theta_max    	45
_exptl_absorpt_coefficient_mu    	0.515
_cell_measurement_temperature    	295
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.38
_exptl_crystal_size_mid    	0.23
_exptl_crystal_size_min    	0.17
_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    	4303
_reflns_number_total    	3881
_reflns_number_observed    	3464
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.010
_diffrn_reflns_theta_max    	65
_diffrn_reflns_limit_h_min    	-13
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	37
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	8
_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    	0.049
_refine_ls_wR_factor_obs    	0.056
_refine_ls_goodness_of_fit_obs    	1.15
_refine_ls_number_reflns    	3464
_refine_ls_number_parameters    	792
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'empirical'
_refine_ls_shift/esd_max    	0.16
_refine_diff_density_max    	0.17
_refine_diff_density_min    	-0.17
_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)A 0.4641(3) 0.5589(1) 0.3555(5) .036(1)
    C(2)A 0.5129(3) 0.5235(1) 0.5200(7) .043(1)
    C(3)A 0.6440(4) 0.5158(2) 0.5360(10) .067(2)
    O(4)A 0.4854(2) 0.5475(1) 0.1444(4) .043(1)
    O(5)A 0.4482(3) 0.4858(1) 0.4454(5) .053(1)
    C(11)A 0.3325(3) 0.5673(1) 0.3364(5) .036(1)
    C(12)A 0.2742(3) 0.5612(1) 0.5081(6) .048(1)
    C(13)A 0.1565(4) 0.5726(1) 0.4868(7) .051(1)
    C(14)A 0.0912(3) 0.5898(1) 0.2972(6) .041(1)
    C(15)A 0.1491(3) 0.5955(1) 0.1259(6) .048(1)
    C(16)A 0.2665(3) 0.5846(1) 0.1434(6) .044(1)
    C(17)A -0.0394(3) 0.6022(1) 0.2689(7) .052(1)
    C(18)A -0.1153(4) 0.5715(2) 0.1074(10) .075(2)
    C(19)A -0.0799(4) 0.6019(2) 0.4844(8) .070(2)
    C(20)A -0.0598(5) 0.6470(2) 0.1728(8) .068(2)
    C(21)A 0.5288(3) 0.6005(1) 0.4186(5) .035(1)
    C(22)A 0.5584(4) 0.6140(1) 0.6370(6) .054(1)
    C(23)A 0.6092(4) 0.6531(1) 0.6931(6) .052(1)
    C(24)A 0.6330(3) 0.6811(1) 0.5381(5) .034(1)
    C(25)A 0.6056(4) 0.6670(1) 0.3222(6) .049(1)
    C(26)A 0.5557(4) 0.6278(1) 0.2642(6) .048(1)
    C(27)A 0.6863(3) 0.7250(1) 0.5941(6) .037(1)
    C(28)A 0.8121(4) 0.7257(2) 0.5608(9) .067(2)
    C(29)A 0.6852(4) 0.7376(1) 0.8304(7) .059(1)
    C(30)A 0.6144(5) 0.7583(1) 0.4453(8) .065(2)
    C(1)B 0.5113(3) 0.3829(1) 0.1257(6) .041(1)
    C(2)B 0.5415(3) 0.4083 -0.0669(7) .051(1)
    C(3)B 0.6699(4) 0.4191(2) -0.0349(11) .079(2)
    O(4)B 0.5448(2) 0.4079(1) 0.3204(5) .050(1)
    O(5)B 0.4762(3) 0.4464(1) -0.1037(6) .069(1)
    C(11)B 0.3799(3) 0.3721(1) 0.0849(5) .037(1)
    C(12)B 0.3185(3) 0.3559(1) -0.1163(6) .044(1)
    C(13)B 0.2035(3) 0.3437(1) -0.1470(6) .046(1)
    C(14)B 0.1391(3) 0.3467(1) 0.0180(6) .038(1)
    C(15)B 0.1996(3) 0.3627(1) 0.2159(6) .045(1)
    C(16)B 0.3175(3) 0.3753(1) 0.2504(6) .043(1)
    C(17)B 0.0103(3) 0.3325(1) -0.0250(7) .049(1)
    C(18)B -0.0632(4) 0.3628(2) -0.1916(10) .067(2)
    C(19)B -0.0392(4) 0.3326(2) 0.1847(8) .064(2)
    C(20)B -0.0013(4) 0.2877(1) -0.1180(9) .064(2)
    C(21)B 0.5803(3) 0.3412(1) 0.1702(6) .038(1)
    C(22)B 0.5841(4) 0.3122(1) 0.0052(6) .049(1)
    C(23)B 0.6352(3) 0.2728(1) 0.0524(6) .046(1)
    C(24)B 0.6862(3) 0.2605(1) 0.2628(6) .036(1)
    C(25)B 0.6865(4) 0.2904(1) 0.4269(6) .046(1)
    C(26)B 0.6349(3) 0.3299(1) 0.3805(6) .044(1)
    C(27)B 0.7392(3) 0.2161(1) 0.3147(6) .039(1)
    C(28)B 0.8686(4) 0.2173(2) 0.3037(11) .079(2)
    C(29)B 0.7285(4) 0.2013(1) 0.5444(7) .057(1)
    C(30)B 0.6755(5) 0.1833(1) 0.1535(8) .067(2)
    N(31) 0.2323(4) 0.4577(2) -0.2157(11) .090(2)
    C(32) 0.1421(5) 0.4526(2) -0.3860(11) .078(2)
    C(33) 0.0260(4) 0.4634(1) -0.3879(10) .070(2)
    C(34) 0.0065(5) 0.4818(2) -0.1994(11) .074(2)
    C(35) 0.0980(5) 0.4885(2) -0.0227(11) .081(2)
    C(36) 0.2074(5) 0.4751(2) -0.0361(12) .086(2)
    C(37) -0.0725(7) 0.4545(2) -0.5797(15) .096(3)
    H2A 0.503(3) 0.533(3) 0.667(7) .012(9)
    H31A 0.688(8) 0.549(3) 0.587(14) .097(27)
    H32A 0.660(6) 0.509(2) 0.401(12) .055(18)
    H33A 0.666(7) 0.492(3) 0.630(13) .078(21)
    H4A 0.464(4) 0.523(2) 0.125(8) .033(12)
    H5A 0.443(9) 0.469(4) 0.585(17) .127
    H12A 0.312(5) 0.547(2) 0.650(8) .046(14)
    H13A 0.112(4) 0.567(2) 0.595(8) .037(12)
    H15A 0.107(4) 0.608(2) -0.016(8) .033(12)
    H16A 0.309(4) 0.590(1) 0.037(7) .020(10)
    H181A -0.102(6) 0.542(2) 0.177(11) .073(21)
    H182A -0.190(6) 0.577(2) 0.082(11) .072(19)
    H183A -0.098(9) 0.577(3) -0.037(16) .124(32)
    H191A -0.078(5) 0.569(2) 0.513(10) .049(16)
    H192A -0.165(5) 0.611(2) 0.461(9) .050(15)
    H193A -0.028(5) 0.621(2) 0.593(9) .043(14)
    H201A -0.007(5) 0.670(2) 0.277(10) .055(16)
    H202A -0.149(4) 0.655(2) 0.146(8) .045(13)
    H203A -0.047(5) 0.645(2) 0.046(9) .042(14)
    H22A 0.537(6) 0.596(2) 0.728(11) .070(20)
    H23A 0.635(4) 0.658(2) 0.833(8) .039(13)
    H25A 0.610(5) 0.683(2) 0.225(9) .039(14)
    H26A 0.528(4) 0.620(1) 0.104(7) .025(10)
    H281A 0.818(6) 0.721(2) 0.406(12) .072(21)
    H282A 0.843(5) 0.753(2) 0.603(9) .048(14)
    H283A 0.862(6) 0.702(2) 0.675(11) .082(20)
    H291A 0.713(5) 0.765(2) 0.854(9) .050(14)
    H292A 0.586(4) 0.734(2) 0.839(8) .042(13)
    H293A 0.738(5) 0.717(2) 0.929(9) .053(15)
    H301A 0.526(8) 0.759(3) 0.445(14) .102(27)
    H302A 0.639(5) 0.785(2) 0.481(9) .055(15)
    H303A 0.623(7) 0.755(3) 0.284(12) .079(22)
    H2B 0.525(3) 0.393(1) -0.191(6) .018(9)
    H31B 0.687(6) 0.437(2) 0.102(11) .074(20)
    H32B 0.689(5) 0.432(2) -0.175(10) .057(17)
    H33B 0.718(6) 0.396(2) 0.022(12) .083(22)
    H4B 0.513(7) 0.429(3) 0.338(12) .072
    H5B 0.398(6) 0.441(2) -0.106(11) .069(20)
    H12B 0.355(4) 0.353(1) -0.237(8) .026(11)
    H13B 0.155(6) 0.333(2) -0.294(11) .060(17)
    H15B 0.163(4) 0.365(1) 0.344(8) .033(11)
    H16B 0.358(4) 0.386(2) 0.390(8) .029(11)
    H181B -0.154(6) 0.349(2) -0.242(10) .058(16)
    H182B -0.040(5) 0.369(2) -0.310(10) .051(16)
    H183B -0.061(5) 0.395(2) -0.135(9) .051(16)
    H191B -0.041(5) 0.362(2) 0.226(8) .045(13)
    H192B -0.122(4) 0.320(2) 0.146(8) .033(12)
    H193B 0.008(5) 0.312(2) 0.277(10) .051(17)
    H201B 0.041(5) 0.267(2) -0.036(10) .058(18)
    H202B 0.018(7) 0.284(3) -0.259(14) .095(25)
    H203B -0.082(5) 0.277(2) -0.177(8) .037(13)
    H22B 0.542(5) 0.319(2) -0.157(9) .055(15)
    H23B 0.640(3) 0.255(1) -0.057(6) .016(9)
    H25B 0.723(4) 0.285(2) 0.558(8) .032(12)
    H26B 0.634(3) 0.348(1) 0.492(6) .012(9)
    H281B 0.893(6) 0.189(2) 0.359(11) .067(19)
    H282B 0.879(5) 0.228(2) 0.169(9) .047(15)
    H283B 0.929(9) 0.241(4) 0.433(18) .130(39)
    H291B 0.751(4) 0.172(2) 0.568(8) .035(12)
    H292B 0.642(5) 0.196(2) 0.537(10) .064(17)
    H293B 0.781(5) 0.221(2) 0.667(8) .042(13)
    H301B 0.710(4) 0.156(2) 0.197(8) .034(12)
    H302B 0.582(5) 0.189(2) 0.118(9) .046(13)
    H303B 0.686(5) 0.188(2) 0.019(9) .040(14)
    H32'B 0.159(5) 0.442(2) -0.539(10) .058(16)
    H34B -0.075(6) 0.488(2) -0.194(10) .061(17)
    H35B 0.084(7) 0.501(3) 0.139(14) .097(26)
    H36B 0.294(6) 0.480(2) 0.099(11) .071(19)
    H371B -0.110(5) 0.434(2) -0.538(9) .037(15)
    H372B -0.125(8) 0.480(3) -0.628(14) .105(27)
    H373B -0.053(8) 0.442(3) -0.701(15) .100(30)