#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003624
loop_
_publ_author_name
'Llamas-Saiz, A. L.'
'Foces-Foces, C.'
'Weber, E.'
'Wimmer, C.'
_publ_section_title
;
 A Crystalline Inclusion Compound and Two Host Structures Containing
 Chiral Molecules Derived from Lactic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1452
_journal_paper_doi               10.1107/S0108270195000801
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C52 H71 N O4'
_chemical_formula_weight         774.14
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.220(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6039(5)
_cell_length_b                   31.6071(19)
_cell_length_c                   6.2398(2)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     2236.69(18)
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4303
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_number_parameters     792
_refine_ls_number_reflns         3464
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      empirical
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          3464
_reflns_number_total             3881
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1235.cif
_cod_data_source_block           ab1235a
_cod_original_cell_volume        2236.7(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C52 H71 N1 O4 '
_cod_database_code               2003624
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11)A C(1)A C(21)A 107.4(3) yes
O(4)A C(1)A C(21)A 106.4(3) yes
O(4)A C(1)A C(11)A 109.6(3) yes
C(2)A C(1)A C(21)A 111.3(3) yes
C(2)A C(1)A C(11)A 113.4(3) yes
C(2)A C(1)A O(4)A 108.5(3) yes
C(1)A C(2)A O(5)A 107.1(3) yes
C(1)A C(2)A C(3)A 112.4(3) yes
C(3)A C(2)A O(5)A 109.5(3) yes
C(12)A C(11)A C(16)A 116.8(3) yes
C(22)A C(21)A C(26)A 116.4(3) yes
C(1)A C(11)A C(12)A 123.7(3) yes
C(1)A C(21)A C(22)A 121.4(3) yes
C(32) N(31) C(36) 116.5(5) yes
C(32) C(33) C(37) 122.5(6) yes
C(34) C(33) C(37) 121.9(6) yes
C(34) C(35) C(36) 118.4(6) yes
C(11)B C(1)B C(21)B 107.5(3) yes
O(4)B C(1)B C(21)B 106.3(3) yes
O(4)B C(1)B C(11)B 110.2(3) yes
C(2)B C(1)B C(21)B 113.0(3) yes
C(2)B C(1)B C(11)B 111.6(2) yes
C(2)B C(1)B O(4)B 108.1(3) yes
C(1)B C(2)B O(5)B 111.4(3) yes
C(1)B C(2)B C(3)B 113.4(3) yes
C(3)B C(2)B O(5)B 108.2(3) yes
C(12)B C(11)B C(16)B 116.6(3) yes
C(22)B C(21)B C(26)B 117.0(3) yes
C(1)B C(11)B C(12)B 122.0(3) yes
C(1)B C(21)B C(22)B 122.1(3) yes
N(31) C(32) C(33) 125.0(6) yes
C(32) C(33) C(34) 115.7(6) yes
C(33) C(34) C(35) 120.8(6) yes
N(31) C(36) C(35) 123.5(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1)A C(2)A 1.542(5) yes
C(1)A O(4)A 1.437(4) yes
C(1)A C(11)A 1.530(5) yes
C(1)A C(21)A 1.525(5) yes
C(2)A C(3)A 1.523(6) yes
C(2)A O(5)A 1.434(4) yes
N(31) C(32) 1.335(8) yes
C(32) C(33) 1.387(8) yes
C(34) C(35) 1.376(8) yes
C(33) C(37) 1.496(9) yes
C(1)B C(2)B 1.545(6) yes
C(1)B O(4)B 1.431(4) yes
C(1)B C(11)B 1.531(5) yes
C(1)B C(21)B 1.536(5) yes
C(2)B C(3)B 1.500(6) yes
C(2)B O(5)B 1.415(4) yes
N(31) C(36) 1.334(15) yes
C(33) C(34) 1.373(9) yes
C(35) C(36) 1.357(9) yes
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
_geom_torsion_publ_flag
C(2)A C(1)A C(21)A C(22)A -41.5(4) yes
C(2)A C(1)A C(11)A C(12)A 29.9(5) yes
O(4)A C(1)A C(2)A O(5)A -62.4(4) yes
O(4)A C(1)A C(2)A C(3)A 58.0(4) yes
C(11)A C(1)A C(2)A O(5)A 59.7(4) yes
C(11)A C(1)A C(2)A C(3)A 180.0(3) yes
C(21)A C(1)A C(2)A O(5)A -179.1(3) yes
C(21)A C(1)A C(2)A C(3)A -58.8(4) yes
C(2)B C(1)B C(21)B C(22)B -51.2(4) yes
C(2)B C(1)B C(11)B C(12)B 46.2(4) yes
O(4)B C(1)B C(2)B O(5)B -62.9(4) yes
O(4)B C(1)B C(2)B C(3)B 59.4(4) yes
C(11)B C(1)B C(2)B O(5)B 58.4(4) yes
C(11)B C(1)B C(2)B C(3)B -179.2(3) yes
C(21)B C(1)B C(2)B O(5)B 179.8(3) yes
C(21)B C(1)B C(2)B C(3)B -57.9(4) yes
