#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102042.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_2102042
loop_
_publ_author_name
'Makedonopoulou, Stella'
'Mavridis, Irene M.'
_publ_section_title
;
 Structure of the inclusion complex of β-cyclodextrin with
 1,12-dodecanedioic acid using synchrotron radiation data; a detailed
 dimeric β-cyclodextrin structure
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              322
_journal_page_last               331
_journal_paper_doi               10.1107/S0108768199014494
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'2(C42 H70 O35),C12 H22 O4,1.16(C2 H6 O),27.46(H2 O1)'
_chemical_formula_sum            'C98.32 H223.88 O102.63'
_chemical_formula_weight         3048.57
_chemical_name_common
;
b-cyclodextrin + 1,12-dodecanedioic acid complex
;
_chemical_name_systematic
;
cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.81(2)
_cell_angle_beta                 113.130(19)
_cell_angle_gamma                99.90(3)
_cell_formula_units_Z            1
_cell_length_a                   18.153(7)
_cell_length_b                   15.456(8)
_cell_length_c                   15.251(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3674(3)
_computing_cell_refinement       'DENZO (Otwinowski, 1997)'
_computing_data_collection       'DENZO (Otwinowski, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski, 1997)'
_computing_molecular_graphics    'Program O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'isomorphous molecular replacement'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'MAR image plate'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .6500
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .0310
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25720
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    .125
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.046
_refine_diff_density_min         -.750
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2748
_refine_ls_number_reflns         25720
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .0484
_refine_ls_R_factor_gt           .0474
_refine_ls_shift/su_max          4.788
_refine_ls_shift/su_mean         .093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0948P)²+0.9466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1376
_reflns_number_gt                25134
_reflns_number_total             25720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns0001.cif
_cod_data_source_block           LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3673(3)
_cod_database_code               2102042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
CA11 .2661(2) .1806(3) .6360(3) .0189(3) Uani d . 1 . . C
HA11 .264(2) .1673(19) .699(3) .018(7) Uiso d . 1 . . H
CA21 .3339(2) .1442(3) .6183(3) .0190(3) Uani d . 1 . . C
HA21 .321(2) .075(3) .602(3) .027(9) Uiso d . 1 . . H
OA21 .4135(2) .1940(3) .7005(3) .0227(3) Uani d . 1 . . O
HO21 .430(3) .161(3) .730(3) .053(14) Uiso d . 1 . . H
CA31 .3325(2) .1533(3) .5212(3) .0181(3) Uani d . 1 . . C
HA31 .347(2) .218(2) .536(3) .016(7) Uiso d . 1 . . H
OA31 .3931(2) .1175(3) .5004(3) .0230(3) Uani d . 1 . . O
HO31A .438(2) .143(3) .560(3) .021(8) Uiso d . 1 . . H
CA41 .2462(2) .0977(3) .4359(3) .0178(3) Uani d . 1 . . C
HA41 .240(3) .037(3) .429(3) .034(10) Uiso d . 1 . . H
OA41 .2432(2) .1113(3) .3449(3) .0193(3) Uani d . 1 . . O
CA51 .1788(2) .1329(3) .4574(3) .0193(3) Uani d . 1 . . C
HA51 .180(2) .188(3) .449(3) .025(8) Uiso d . 1 . . H
OA51 .1867(2) .1319(3) .5544(3) .0210(3) Uani d . 1 . . O
CA61 .0910(2) .0719(3) .3840(3) .0240(4) Uani d . 1 . . C
H611A .081(2) .061(3) .309(3) .028(9) Uiso d . 1 . . H
H612B .050(3) .096(3) .392(4) .043(11) Uiso d . 1 . . H
OA61 .0782(2) -.0170(3) .3990(3) .0285(4) Uani d . 1 . . O
CA12 .2178(2) .0319(3) .2602(3) .0187(3) Uani d . 1 . . C
HA12 .199(2) -.021(2) .270(3) .015(7) Uiso d . 1 . . H
CA22 .2876(2) .0350(3) .2278(3) .0209(3) Uani d . 1 . . C
HA22 .267(2) -.019(2) .165(3) .019(7) Uiso d . 1 . . H
OA22 .3622(2) .0305(3) .3038(3) .0249(3) Uani d . 1 . . O
HO22A .359(3) .059(3) .348(4) .037(11) Uiso d . 1 . . H
CA32 .3019(2) .1217(3) .1975(3) .0199(3) Uani d . 1 . . C
HA32 .3177(18) .173(2) .254(2) .006(5) Uiso d . 1 . . H
OA32 .3636(2) .1250(3) .1613(3) .0268(3) Uani d . 1 . . O
HO32 .410(5) .139(5) .191(6) .09(2) Uiso d . 1 . . H
CA42 .2205(2) .1213(3) .1141(3) .0181(3) Uani d . 1 . . C
HA42 .205(2) .071(2) .058(3) .013(6) Uiso d . 1 . . H
OA42 .2338(2) .2092(3) .0979(3) .0183(3) Uani d . 1 . . O
CA52 .1503(2) .1092(3) .1461(3) .0174(3) Uani d . 1 . . C
HA52A .162(3) .164(3) .202(4) .038(11) Uiso d . 1 . . H
OA52 .1435(2) .0297(3) .1796(3) .0198(3) Uani d . 1 . . O
CA62 .0657(2) .0928(3) .0588(3) .0203(3) Uani d . 1 . . C
H621A .0441(16) .0356(18) .004(2) .002(5) Uiso d . 1 . . H
H622A .068(3) .138(3) .032(3) .028(9) Uiso d . 1 . . H
OA62 .0025(2) .0899(3) .0921(3) .0209(3) Uani d . 1 . . O
HO62A -.014(7) .035(9) .098(8) .19(4) Uiso d . 1 . . H
CA13 .2145(2) .2121(3) -.0006(3) .0172(3) Uani d . 1 . . C
HA13 .201(2) .156(3) -.042(3) .025(8) Uiso d . 1 . . H
CA23 .2934(2) .2724(3) .0049(3) .0176(3) Uani d . 1 . . C
HA23 .279(3) .277(3) -.062(4) .034(10) Uiso d . 1 . . H
OA23 .3604(2) .2324(3) .0349(3) .0235(3) Uani d . 1 . . O
HO23 .357(3) .210(4) .070(5) .050(14) Uiso d . 1 . . H
CA33 .3146(2) .3697(3) .0758(3) .0155(3) Uani d . 1 . . C
HA33 .3179(19) .362(2) .1367(17) .013(6) Uiso d . 1 . . H
OA33 .3866(2) .4276(3) .0799(3) .0190(3) Uani d . 1 . . O
HO33 .392(6) .475(7) .089(8) .11(3) Uiso d . 1 . . H
CA43 .2402(2) .4073(3) .0340(3) .0146(3) Uani d . 1 . . C
HA43 .2319(19) .4126(17) -.029(2) .009(6) Uiso d . 1 . . H
OA43 .2589(2) .4960(3) .1053(3) .0159(2) Uani d . 1 . . O
CA53 .1597(2) .3422(3) .0204(3) .0165(3) Uani d . 1 . . C
HA53 .161(2) .343(3) .091(3) .022(8) Uiso d . 1 . . H
OA53 .1470(2) .2486(3) -.0378(3) .0172(2) Uani d . 1 . . O
CA63 .0821(2) .3688(3) -.0377(3) .0197(3) Uani d . 1 . . C
H631c .029(2) .322(3) -.052(3) .024(8) Uiso d . 1 . . H
H632c .079(3) .437(3) .000(3) .043(11) Uiso d . 1 . . H
OA63 .0766(2) .3725(3) -.1325(3) .0253(3) Uani d . 1 . . O
HO63A .069(3) .413(3) -.146(3) .045(13) Uiso d . 1 . . H
CA14 .2454(2) .5705(3) .0664(3) .0159(3) Uani d . 1 . . C
HA14 .225(2) .5481(18) -.003(3) .014(7) Uiso d . 1 . . H
CA24 .3280(2) .6476(3) .1156(3) .0165(3) Uani d . 1 . . C
HA24 .3152(19) .691(2) .084(2) .011(6) Uiso d . 1 . . H
OA24 .3898(2) .6123(3) .0977(3) .0182(2) Uani d . 1 . . O
HO24 .427(3) .648(3) .093(4) .038(11) Uiso d . 1 . . H
CA34 .3556(2) .6899(3) .2278(3) .0158(3) Uani d . 1 . . C
HA34 .368(2) .641(3) .266(3) .026(8) Uiso d . 1 . . H
OA34 .4288(2) .7674(3) .2724(3) .0222(3) Uani d . 1 . . O
HO34A .484(6) .764(6) .283(7) .11(3) Uiso d . 1 . . H
CA44 .2853(2) .7230(3) .2410(3) .0147(3) Uani d . 1 . . C
HA44 .2787(17) .7682(17) .2130(19) .005(5) Uiso d . 1 . . H
OA44 .3084(2) .7582(3) .3456(3) .0149(2) Uani d . 1 . . O
CA54 .2047(2) .6427(3) .1891(3) .0172(3) Uani d . 1 . . C
HA54 .210(2) .597(3) .223(3) .021(8) Uiso d . 1 . . H
OA54 .1835(2) .6038(3) .0844(3) .0182(3) Uani d . 1 . . O
CA64 .1309(2) .6734(3) .1928(3) .0241(4) Uani d . 1 . . C
H641c .141(3) .689(3) .265(3) .028(9) Uiso d . 1 . . H
H642c .082(3) .630(3) .149(4) .043(12) Uiso d . 1 . . H
OA64 .1208(2) .7482(3) .1525(3) .0345(4) Uani d . 1 . . O
CA15 .3094(2) .8510(3) .3842(3) .0132(3) Uani d . 1 . . C
HA15 .3032(17) .8818(17) .3349(19) .005(5) Uiso d . 1 . . H
CA25 .3936(2) .9001(3) .4766(3) .0140(3) Uani d . 1 . . C
HA25 .3935(16) .9580(18) .500(2) .001(5) Uiso d . 1 . . H
OA25 .4607(2) .9037(3) .4504(3) .0174(2) Uani d . 1 . . O
HO25A .452(2) .862(3) .413(3) .024(8) Uiso d . 1 . . H
CA35 .4017(2) .8515(3) .5549(3) .0160(3) Uani d . 1 . . C
HA35 .401(2) .787(2) .528(3) .013(6) Uiso d . 1 . . H
OA35 .4774(2) .9004(3) .6449(3) .0235(3) Uani d . 1 . . O
HO35A .480(4) .880(3) .682(5) .056(15) Uiso d . 1 . . H
CA45 .3278(2) .8504(3) .5793(3) .0131(3) Uani d . 1 . . C
HA45 .333(2) .912(3) .613(2) .021(7) Uiso d . 1 . . H
OA45 .3312(2) .7913(3) .6403(3) .0163(2) Uani d . 1 . . O
CA55 .2434(2) .8128(3) .4849(3) .0147(3) Uani d . 1 . . C
HA55 .232(2) .743(2) .456(3) .020(7) Uiso d . 1 . . H
OA55 .2433(2) .8558(3) .4102(3) .0150(2) Uani d . 1 . . O
CA65 .1720(2) .8312(3) .5076(3) .0171(3) Uani d . 1 . . C
H651c .170(2) .802(3) .549(3) .021(8) Uiso d . 1 . . H
H652c .124(2) .8103(19) .446(3) .015(6) Uiso d . 1 . . H
OA65 .1873(2) .9278(3) .5549(3) .0201(3) Uani d . 1 . . O
HO65A .162(3) .953(2) .521(3) .035(10) Uiso d . 1 . . H
CA16 .3274(2) .8252(3) .7320(3) .0188(3) Uani d . 1 . . C
HA16 .3199(19) .889(2) .737(2) .011(6) Uiso d . 1 . . H
CA26 .4064(2) .8206(3) .8169(3) .0183(3) Uani d . 1 . . C
HA26 .408(2) .849(3) .882(3) .020(7) Uiso d . 1 . . H
OA26 .4793(2) .8742(3) .8192(3) .0211(3) Uani d . 1 . . O
CA36 .4071(2) .7202(3) .8030(3) .0179(3) Uani d . 1 . . C
HA36 .4085(18) .693(2) .739(2) .012(6) Uiso d . 1 . . H
OA36 .4770(2) .7140(3) .8853(3) .0238(3) Uani d . 1 . . O
HO36A .517(4) .750(7) .876(4) .11(3) Uiso d . 1 . . H
CA46 .3266(2) .6648(3) .7973(3) .0184(3) Uani d . 1 . . C
HA46 .337(3) .693(3) .864(4) .038(11) Uiso d . 1 . . H
OA46 .3252(2) .5700(3) .7775(3) .0175(2) Uani d . 1 . . O
CA56 .2503(2) .6749(3) .7129(3) .0221(4) Uani d . 1 . . C
HA56 .248(2) .646(3) .639(3) .020(7) Uiso d . 1 . . H
OA56 .2550(2) .7715(3) .7297(3) .0240(3) Uani d . 1 . . O
CA66 .1688(3) .6269(3) .7096(4) .0358(6) Uani d . 1 . . C
HA66A .165(3) .551(4) .688(4) .048(13) Uiso d . 1 . . H
OA66A .1778(3) .6441(4) .8128(5) .0358(8) Uani d P .53 A 1 O
HO66A .215(6) .707(7) .880(7) .045 Uiso d P .53 B 1 H
HA66B .173(7) .657(8) .798(9) .045 Uiso d P .47 C 2 H
OA66B .0951(3) .6341(5) .6201(6) .0538(16) Uani d P .47 A 2 O
CA17 .3155(2) .5253(3) .8459(3) .0151(3) Uani d . 1 . . C
HA17 .3141(19) .561(2) .896(2) .010(6) Uiso d . 1 . . H
CA27 .3865(2) .4811(3) .8799(3) .0155(3) Uani d . 1 . . C
HA27 .3817(19) .449(2) .924(2) .011(6) Uiso d . 1 . . H
OA27 .4659(2) .5490(3) .9328(3) .0199(3) Uani d . 1 . . O
HO27A .466(3) .589(3) .909(3) .030(9) Uiso d . 1 . . H
CA37 .3798(2) .4091(3) .7890(3) .0169(3) Uani d . 1 . . C
HA37 .3832(19) .437(2) .742(2) .011(6) Uiso d . 1 . . H
OA37 .4446(2) .3659(3) .8219(3) .0250(3) Uani d . 1 . . O
HO37A .448(7) .304(4) .754(8) .14(4) Uiso d . 1 . . H
CA47 .2937(2) .3382(3) .7393(3) .0160(3) Uani d . 1 . . C
HA47 .2907(19) .3044(18) .784(2) .011(6) Uiso d . 1 . . H
OA47 .2850(2) .2766(3) .6483(3) .0174(2) Uani d . 1 . . O
CA57 .2233(2) .3844(3) .7142(3) .0173(3) Uani d . 1 . . C
HA57 .221(2) .409(2) .661(3) .016(7) Uiso d . 1 . . H
OA57 .2371(2) .4576(3) .8012(3) .0170(2) Uani d . 1 . . O
CA67 .1384(2) .3169(3) .6806(3) .0212(4) Uani d . 1 . . C
H671d .129(2) .268(2) .623(3) .018(7) Uiso d . 1 . . H
H672d .099(2) .355(3) .667(3) .023(8) Uiso d . 1 . . H
OA67 .1385(2) .2745(3) .7547(3) .0274(3) Uani d . 1 . . O
CB11 .7383(2) .3159(3) .8866(3) .0185(3) Uani d . 1 . . C
HB11 .744(2) .263(2) .900(3) .018(7) Uiso d . 1 . . H
CB21 .6705(2) .3458(3) .9104(3) .0185(3) Uani d . 1 . . C
HB21 .685(2) .361(3) .975(3) .038(10) Uiso d . 1 . . H
OB21 .5921(2) .2786(3) .8444(3) .0236(3) Uani d . 1 . . O
HO21B .565(2) .269(2) .879(3) .026(8) Uiso d . 1 . . H
CB31 .6685(2) .4404(3) .8981(3) .0164(3) Uani d . 1 . . C
HB31 .656(2) .444(3) .830(3) .022(8) Uiso d . 1 . . H
OB31 .6091(2) .4727(3) .9246(3) .0204(3) Uani d . 1 . . O
HO31B .541(6) .435(6) .878(7) .12(3) Uiso d . 1 . . H
CB41 .7546(2) .5087(3) .9685(3) .0157(3) Uani d . 1 . . C
HB41 .765(2) .5121(18) 1.039(3) .016(7) Uiso d . 1 . . H
OB41 .7540(2) .5960(3) .9517(3) .0167(2) Uani d . 1 . . O
CB51 .8219(2) .4742(3) .9464(3) .0170(3) Uani d . 1 . . C
HB51 .817(2) .478(3) .889(3) .023(8) Uiso d . 1 . . H
OB51 .8171(2) .3812(3) .9511(3) .0209(3) Uani d . 1 . . O
CB61 .9099(2) .5319(3) 1.0232(3) .0206(3) Uani d . 1 . . C
H611 .918(3) .598(3) 1.024(3) .032(9) Uiso d . 1 . . H
H612 .950(2) .506(2) .998(2) .014(7) Uiso d . 1 . . H
OB61 .9261(2) .5268(3) 1.1214(3) .0232(3) Uani d . 1 . . O
HO61B .952(3) .471(4) 1.124(4) .14(4) Uiso d . 1 . . H
CB12 .7821(2) .6752(3) 1.0370(3) .0154(3) Uani d . 1 . . C
HB12 .798(2) .6560(17) 1.098(2) .013(7) Uiso d . 1 . . H
CB22 .7122(2) .7227(3) 1.0191(3) .0168(3) Uani d . 1 . . C
HB22 .733(2) .776(3) 1.082(3) .025(8) Uiso d . 1 . . H
OB22 .6380(2) .6628(3) 1.0073(3) .0188(3) Uani d . 1 . . O
HO22B .633(3) .605(3) .974(3) .032(10) Uiso d . 1 . . H
CB32 .6981(2) .7577(3) .9296(3) .0160(3) Uani d . 1 . . C
HB32 .683(2) .701(2) .874(3) .018(7) Uiso d . 1 . . H
OB32 .6361(2) .8058(3) .9171(3) .0233(3) Uani d . 1 . . O
HO32B .649(4) .840(4) .892(5) .057(15) Uiso d . 1 . . H
CB42 .7807(2) .8221(3) .9504(3) .0152(3) Uani d . 1 . . C
HB42 .797(2) .867(2) 1.003(3) .019(7) Uiso d . 1 . . H
OB42 .7691(2) .8484(3) .8629(3) .0166(2) Uani d . 1 . . O
CB52 .8490(2) .7729(3) .9720(3) .0169(3) Uani d . 1 . . C
HB52 .837(2) .718(3) .909(3) .022(8) Uiso d . 1 . . H
OB52 .8565(2) .7364(3) 1.0531(3) .0173(2) Uani d . 1 . . O
CB62 .9340(2) .8399(3) 1.0052(3) .0239(4) Uani d . 1 . . C
H621B .934(2) .868(3) .958(3) .028(9) Uiso d . 1 . . H
H622B .980(3) .806(3) 1.014(3) .037(11) Uiso d . 1 . . H
OB62 .9543(2) .9148(3) 1.0923(3) .0293(4) Uani d . 1 . . O
HO62B .984(4) .897(4) 1.142(4) .071(17) Uiso d . 1 . . H
CB13 .7915(2) .9442(3) .8743(3) .0154(3) Uani d . 1 . . C
HB13 .814(2) .986(2) .946(3) .018(7) Uiso d . 1 . . H
CB23 .7148(2) .9623(3) .8004(3) .0181(3) Uani d . 1 . . C
HB23 .722(3) 1.027(3) .793(3) .033(10) Uiso d . 1 . . H
OB23 .6467(2) .9411(3) .8235(3) .0242(3) Uani d . 1 . . O
CB33 .6925(2) .9034(3) .6945(3) .0169(3) Uani d . 1 . . C
HB33 .681(2) .839(2) .683(3) .017(7) Uiso d . 1 . . H
OB33 .6229(2) .9207(3) .6228(3) .0220(3) Uani d . 1 . . O
CB43 .7674(2) .9277(3) .6731(3) .0143(3) Uani d . 1 . . C
HB43 .7786(17) .9889(19) .670(2) .004(5) Uiso d . 1 . . H
OB43 .7479(2) .8639(3) .5778(3) .0181(2) Uani d . 1 . . O
CB53 .8463(2) .9184(3) .7545(3) .0143(3) Uani d . 1 . . C
HB53 .836(2) .856(2) .745(3) .020(7) Uiso d . 1 . . H
OB53 .8601(2) .9692(3) .8536(3) .0154(2) Uani d . 1 . . O
CB63 .9247(2) .9560(3) .7452(3) .0170(3) Uani d . 1 . . C
H631A .921(4) .918(4) .685(5) .068(17) Uiso d . 1 . . H
H632B .977(2) .951(3) .799(3) .027(9) Uiso d . 1 . . H
OB63 .9332(2) 1.0496(3) .7457(3) .0233(3) Uani d . 1 . . O
HO63B .977(2) 1.067(3) .739(3) .023(8) Uiso d . 1 . . H
CB14 .7596(2) .9011(3) .5056(3) .0169(3) Uani d . 1 . . C
HB14 .783(2) .971(3) .530(3) .026(8) Uiso d . 1 . . H
CB24 .6759(2) .8680(3) .4107(3) .0165(3) Uani d . 1 . . C
HB24 .685(2) .897(2) .360(3) .015(7) Uiso d . 1 . . H
OB24 .6140(2) .8984(3) .4328(3) .0189(3) Uani d . 1 . . O
CB34 .6506(2) .7630(3) .3654(3) .0158(3) Uani d . 1 . . C
HB34 .640(2) .736(3) .412(3) .023(8) Uiso d . 1 . . H
OB34B .5749(2) .7343(3) .2745(3) .0216(3) Uani d . 1 . . O
HO34 .568(3) .686(3) .241(3) .029(9) Uiso d . 1 . . H
CB44 .7207(2) .7369(3) .3453(3) .0158(3) Uani d . 1 . . C
HB44 .7246(19) .7645(18) .297(2) .011(6) Uiso d . 1 . . H
OB44 .6988(2) .6381(3) .3081(3) .0154(2) Uani d . 1 . . O
CB54 .8030(2) .7741(3) .4416(3) .0211(4) Uani d . 1 . . C
HB54 .801(2) .751(3) .481(3) .019(8) Uiso d . 1 . . H
OB54 .8219(2) .8731(3) .4832(3) .0213(3) Uani d . 1 . . O
CB64 .8763(2) .7564(3) .4225(4) .0348(6) Uani d . 1 . . C
H641b .932(3) .787(3) .490(3) .033(10) Uiso d . 1 . . H
H642b .863(3) .687(3) .400(4) .038(10) Uiso d . 1 . . H
OB64 .8803(3) .7900(3) .3447(4) .0484(7) Uani d . 1 . . O
HO64 .894(3) .756(3) .302(4) .035(10) Uiso d . 1 . . H
CB15 .6965(2) .5984(3) .2136(3) .0145(3) Uani d . 1 . . C
HB15 .7065(19) .6451(18) .185(2) .010(6) Uiso d . 1 . . H
CB25 .6124(2) .5248(3) .1474(3) .0152(3) Uani d . 1 . . C
HB25 .610(2) .498(2) .081(3) .020(7) Uiso d . 1 . . H
OB25 .5463(2) .5663(3) .1348(3) .0192(3) Uani d . 1 . . O
HO25B .518(3) .565(4) .073(5) .056(14) Uiso d . 1 . . H
CB35 .6053(2) .4500(3) .1959(3) .0154(3) Uani d . 1 . . C
HB35 .607(2) .480(2) .261(3) .015(7) Uiso d . 1 . . H
OB35 .5299(2) .3762(3) .1319(3) .0206(3) Uani d . 1 . . O
HO35B .506(6) .404(5) .089(6) .11(3) Uiso d . 1 . . H
CB45 .6793(2) .4109(3) .2120(3) .0148(3) Uani d . 1 . . C
HB45 .674(3) .377(2) .145(3) .030(9) Uiso d . 1 . . H
OB45 .6753(2) .3481(3) .2672(3) .0179(2) Uani d . 1 . . O
CB55 .7629(2) .4874(3) .2709(3) .0165(3) Uani d . 1 . . C
HB55 .774(2) .518(3) .342(3) .021(8) Uiso d . 1 . . H
OB55 .7630(2) .5588(3) .2243(3) .0164(2) Uani d . 1 . . O
CB65 .8362(2) .4517(3) .2722(3) .0210(4) Uani d . 1 . . C
H651b .893(2) .511(3) .321(3) .020(7) Uiso d . 1 . . H
H652b .837(2) .410(3) .308(3) .026(8) Uiso d . 1 . . H
OB65 .8243(2) .4076(3) .1731(3) .0254(3) Uani d . 1 . . O
HO65B .847(2) .444(3) .149(3) .022(8) Uiso d . 1 . . H
CB16 .6829(2) .2592(3) .2312(3) .0205(3) Uani d . 1 . . C
HB16 .691(2) .252(2) .169(3) .020(7) Uiso d . 1 . . H
CB26 .6044(2) .1872(3) .2141(3) .0216(4) Uani d . 1 . . C
HB26 .610(2) .128(3) .185(3) .022(8) Uiso d . 1 . . H
OB26 .5316(2) .1987(3) .1414(3) .0254(3) Uani d . 1 . . O
CB36 .6012(2) .1954(3) .3133(3) .0205(3) Uani d . 1 . . C
HB36 .598(2) .254(2) .344(3) .015(7) Uiso d . 1 . . H
OB36 .5290(2) .1264(3) .2967(3) .0261(3) Uani d . 1 . . O
HO36B .5550(19) .077(3) .274(3) .029(9) Uiso d . 1 . . H
CB46 .6820(2) .1837(3) .3871(3) .0204(3) Uani d . 1 . . C
HB46 .6855(19) .124(3) .360(2) .029(9) Uiso d . 1 . . H
OB46 .6808(2) .1982(3) .4813(3) .0191(3) Uani d . 1 . . O
CB56 .7582(2) .2554(3) .3979(3) .0248(4) Uani d . 1 . . C
HB56 .754(2) .315(3) .419(3) .022(8) Uiso d . 1 . . H
OB56 .7554(2) .2465(3) .3010(3) .0256(3) Uani d . 1 . . O
CB66 .8396(3) .2388(4) .4619(4) .0442(8) Uani d . 1 . . C
HB61 .8418(16) .1526(18) .410(2) .003(5) Uiso d . 1 . . H
HB62 .849(3) .244(3) .521(4) .044(12) Uiso d . 1 . . H
OB66 .9099(3) .3079(4) .4768(4) .0639(9) Uani d . 1 . . O
HO66B .856(8) .270(6) .363(10) .17(5) Uiso d . 1 . . H
CB17 .6867(2) .1254(3) .5237(3) .0173(3) Uani d . 1 . . C
HB17 .6820(17) .0748(19) .476(2) .007(5) Uiso d . 1 . . H
CB27 .6144(2) .1064(3) .5505(3) .0168(3) Uani d . 1 . . C
HB27 .6201(19) .051(3) .584(2) .022(8) Uiso d . 1 . . H
OB27 .5368(2) .0803(3) .4623(3) .0213(3) Uani d . 1 . . O
HO27B .512(2) .033(3) .454(3) .026(9) Uiso d . 1 . . H
CB37 .6222(2) .1928(3) .6280(3) .0176(3) Uani d . 1 . . C
HB37 .618(2) .237(2) .601(3) .019(7) Uiso d . 1 . . H
OB37 .5557(2) .1719(3) .6547(3) .0240(3) Uani d . 1 . . O
HO37B .563(3) .213(3) .703(4) .034(10) Uiso d . 1 . . H
CB47 .7077(2) .2200(3) .7191(3) .0159(3) Uani d . 1 . . C
HB47 .710(2) .178(2) .753(3) .018(7) Uiso d . 1 . . H
OB47 .7172(2) .3075(3) .7850(3) .0170(2) Uani d . 1 . . O
CB57 .7789(2) .2302(3) .6883(3) .0175(3) Uani d . 1 . . C
HB57 .784(2) .276(2) .667(3) .017(7) Uiso d . 1 . . H
OB57 .7642(2) .1482(3) .6098(3) .0187(3) Uani d . 1 . . O
CB67 .8635(2) .2447(3) .7750(3) .0196(3) Uani d . 1 . . C
H671c .909(2) .248(3) .741(3) .024(8) Uiso d . 1 . . H
H672c .871(3) .304(4) .833(4) .049(13) Uiso d . 1 . . H
OB67 .8629(2) .1728(3) .8195(3) .0211(3) Uani d . 1 . . O
HO67 .876(2) .134(3) .800(3) .023(8) Uiso d . 1 . . H
O21Aa .4805(3) .0721(3) -.2202(4) .0299(5) Uani d P .72 D 1 O
H21A .488(4) .018(3) -.258(5) .047(17) Uiso d P .72 E 1 H
O21Ab .4121(4) .0496(4) -.2215(5) .0237(10) Uani d P .28 F 2 O
O22Aa .4191(10) .9074(7) 1.1976(11) .082(3) Uani d P .40 . 1 O
H22A .445(8) 1.004(13) 1.271(17) .102 Uiso d P .40 G 1 H
O22Ab .3709(14) .9002(16) 1.130(4) .174(17) Uani d P .35 . 2 O
O23Ab .3320(6) 1.0690(6) .8931(7) .065(2) Uani d P .45 H 2 O
H231B .338(11) 1.038(13) .829(14) .081 Uiso d P .45 I 2 H
O23Aa .3543(5) .0929(7) .8619(6) .079(3) Uani d P .55 J 1 O
H232Aa .366(11) 1.138(13) .851(13) .098 Uiso d P .55 K 1 H
O24A .4720(3) .7566(3) .0652(4) .0319(5) Uani d P .70 . . O
H241 .447(5) .773(4) .064(6) .040 Uiso d P .70 . . H
H242 .487(7) .745(7) .018(9) .07(3) Uiso d P .70 . . H
O26Aa .5717(3) .9769(3) 1.0142(4) .0311(6) Uani d P .67 L 1 O
H26A .647(6) .962(6) 1.066(7) .08(3) Uiso d P .67 M 1 H
O26Ab .5367(11) 1.0035(14) 1.0063(11) .111(7) Uani d P .36 N 2 O
O32Aa .297(4) .991(4) .956(5) .26(2) Uiso d P .32 O 1 O
O32Ab .3958(16) 1.0019(13) 1.0081(15) .198(18) Uani d P .35 P 2 O
O61Aa .0400(2) .8434(3) .2352(3) .0231(3) Uani d . 1 Q 1 O
H611a .009(4) .803(4) .243(4) .055(14) Uiso d . 1 R 1 H
H612a .059(9) -.138(9) .259(6) .26(7) Uiso d . 1 S 1 H
O61Ab .9736(3) -.0027(4) .4863(6) .0488(13) Uani d P .60 T 2 O
H611b 1.009(7) -.027(7) .447(8) .061 Uiso d P .60 U 2 H
H612b .937(8) .035(8) .482(9) .061 Uiso d P .60 V 2 H
O63Aa .0544(3) -.4711(4) .8250(5) .0363(8) Uani d P .64 W 1 O
H631a -.006(5) -.478(6) .757(6) .045 Uiso d P .64 X 1 H
H632b .047(3) -.457(2) .877(4) .002(8) Uiso d P .64 Y 1 H
O63Ab .025(4) -.478(3) .828(3) .27(3) Uani d P .33 Z 2 O
O64Aa .0678(4) .7014(5) .9531(4) .0515(11) Uani d P .64 A 1 O
H64A .112(6) .674(5) .987(7) .07(3) Uiso d P .64 B 1 H
O64Ab .1199(13) .7315(12) .9618(13) .092(4) Uani d P .36 C 2 O
O65A .1805(3) -.0069(4) .7329(4) .0388(7) Uani d P .82 . . O
H651a .194(4) .011(6) .727(7) .048 Uiso d P .82 . . H
H652a .126(4) -.052(3) .692(5) .048 Uiso d P .82 . . H
O66Aa .2041(5) .8099(5) .9464(6) .0408(13) Uani d P .38 D 1 O
O66Ac .2797(18) .8162(14) .9920(18) .099(7) Uani d P .26 . 3 O
O66Ae 1.0567(6) .7993(8) .6757(9) .074(2) Uani d P .44 E 5 O
O66Ab .0602(9) .6138(8) .4131(9) .058(3) Uani d P .54 F 2 O
H66A .048(13) .600(16) .391(14) .073 Uiso d P .54 G 2 H
O66Ad .0729(19) .579(3) .422(2) .23(2) Uani d P .41 F 4 O
O66Af .0030(19) .684(3) .581(2) .184(14) Uani d P .37 . 6 O
O66Ag .933(2) .519(4) .525(2) .165(19) Uani d P .25 H 7 O
O67A .0605(2) .0895(3) .6929(3) .0343(5) Uani d P .95 . . O
H672o .098(3) .075(3) .704(4) .042(13) Uiso d P .95 . . H
O21Ba .5143(3) .2407(3) .9525(4) .0290(5) Uani d P .74 I 1 O
H21B .506(4) .288(4) .988(5) .027(12) Uiso d P .74 J 1 H
O21Bb .4877(5) .2671(6) .9348(6) .0255(12) Uani d P .26 K 2 O
O22B .5637(18) .7700(11) .1061(14) .146(9) Uani d P .41 . . O
O23Bb .5785(4) .0684(5) -.1922(5) .0321(11) Uani d P .35 L 2 O
O23Ba .6437(3) .1033(3) -.0497(4) .0336(6) Uani d P .65 M 1 O
H231A .645(5) .060(5) -.010(6) .042 Uiso d P .65 N 1 H
H232Ab .667(5) .100(5) -.085(6) .042 Uiso d P .65 O 1 H
O24Bb .5340(4) .9446(4) .2673(4) .0348(9) Uani d P .53 P 2 O
O24Ba .5591(12) .9442(16) .2530(16) .167(10) Uani d P .47 Q 1 O
O26B .4373(3) 1.0171(3) 1.0351(5) .0411(8) Uani d P .67 . . O
O61B .0105(3) .3979(3) .1367(4) .0368(5) Uani d P .86 . . O
H611c .025(2) .390(4) .187(5) .051(17) Uiso d P .86 . . H
H612c -.012(3) .349(3) .110(4) .030(11) Uiso d P .86 . . H
O64Ba .9679(2) .6902(3) .2707(3) .0293(4) Uani d . 1 R 1 O
H641a .996(3) .668(3) .315(4) .041(12) Uiso d . 1 S 1 H
H642a .951(4) .645(5) .227(5) .061(16) Uiso d . 1 T 1 H
O64Bb .9388(13) -.0413(17) .410(2) .26(3) Uani d P .37 T 2 O
O65B .8067(3) .2246(3) .1013(4) .0400(8) Uani d P .86 . . O
H651o .802(3) .249(4) .097(4) .019(13) Uiso d P .86 . . H
O66Ba .9510(7) .4758(8) .6108(7) .104(3) Uani d P .58 U 1 O
O66Bb .9258(5) .2319(7) .3047(7) .060(2) Uani d P .59 V 2 O
O67B .9156(2) .2092(3) .0215(3) .0313(4) Uani d . 1 . . O
H671b .907(4) .209(5) -.041(6) .08(2) Uiso d . 1 . . H
H672b .939(6) .169(7) .044(7) .10(3) Uiso d . 1 . . H
OW1a .6264(3) .8980(4) .1636(4) .0331(8) Uani d P .51 W 1 O
H11 .662(6) .902(7) .167(7) .041 Uiso d P .51 X 1 H
H12 .635(6) .814(8) .138(8) .041 Uiso d P .51 Y 1 H
OW1b .5883(19) .9520(11) .1693(17) .139(10) Uani d P .27 Z 2 O
OW2 .3736(6) .8717(6) .0870(9) .0460(18) Uani d P .38 . . O
OW3b .990(7) .003(8) .526(3) .39(7) Uiso d P .28 T 2 O
OW3c .927(2) .078(2) .546(2) .164(12) Uani d P .32 A 3 O
OW4 .9607(8) .5987(9) .5186(9) .078(3) Uani d P .42 . . O
OW5a 1.1008(7) .8709(13) .7952(14) .118(6) Uani d P .49 B 1 O
OW5b 1.1368(19) .925(5) .878(5) .47(7) Uani d P .31 C 2 O
OW5c 1.113(6) .831(6) .783(6) .40(6) Uani d P .30 D 3 O
OW6 .6509(5) .1459(6) .0099(6) .0652(17) Uani d P .50 . . O
OW7 .0677(18) .458(2) .407(5) .29(3) Uani d P .32 . . O
OW8 .0360(16) .6254(14) .419(2) .094(10) Uani d P .32 . . O
OW31 1.0586(4) .2362(4) .2706(5) .0593(14) Uani d P .59 E 1 O
CE31 1.0085(8) .2906(16) .3151(13) .087(6) Uani d P .41 V 2 C
OE31 .9346(13) .2761(13) .3150(16) .097(6) Uani d P .41 V 2 O
CE32 1.0758(8) .3373(17) .4217(15) .097(7) Uani d P .41 V 2 C
OE11a .7945(3) -.0816(4) .2592(5) .0351(9) Uani d P .45 F 1 O
CE11a .8521(4) -.0211(6) .2377(7) .0341(15) Uani d P .45 F 1 C
HE11 .851(7) -.070(8) .226(8) .043 Uiso d P .45 G 1 H
CE12a .8023(7) .0279(7) .1715(8) .0350(15) Uani d P .45 F 1 C
H121 .794(8) .084(9) .232(9) .044 Uiso d P .45 H 1 H
H122 .861(7) .063(8) .173(9) .044 Uiso d P .45 I 1 H
OE11b .8775(6) .0554(6) .3253(8) .047(2) Uani d P .30 J 2 O
CE11b .8173(15) -.0215(9) .2399(15) .065(5) Uani d P .30 J 2 C
CE12b .7660(15) .0133(13) .1604(17) .057(4) Uani d P .30 J 2 C
O1a .2050 .3537 .3693 .152 Uiso d PD .50 K 1 O
H1a .2214 .3377 .3370 .190 Uiso d P .50 L 1 H
O2a .1773 .4519 .2799 .138 Uani d PD .50 K 1 O
C1a .2300 .4172 .3322 .102 Uiso d PD .50 K 1 C
C2a .3146 .4663 .3525 .120 Uiso d PD .50 K 1 C
H21a .3281 .5296 .3943 .150 Uiso calc PR .50 K 1 H
H22a .3134 .4690 .2890 .150 Uiso calc PR .50 K 1 H
C3a .3882 .4252 .4053 .284 Uiso d PD .50 K 1 C
H31a .4346 .4730 .4627 .355 Uiso calc PR .50 K 1 H
H32a .3690 .3758 .4277 .355 Uiso calc PR .50 K 1 H
C4a .4148 .3875 .3218 .328 Uiso d PD .50 K 1 C
H41a .3703 .3332 .2713 .410 Uiso calc PR .50 K 1 H
H42a .4196 .4342 .2895 .410 Uiso calc PR .50 K 1 H
C5a .4893 .3637 .3537 .225 Uiso d PD .50 K 1 C
H51a .5081 .3555 .3017 .282 Uiso calc PR .50 K 1 H
H52a .4824 .3067 .3702 .282 Uiso calc PR .50 K 1 H
C6a .5499 .4425 .4441 .220 Uiso d PD .50 K 1 C
H61a .5240 .4916 .4525 .276 Uiso calc PR .50 K 1 H
H62a .5980 .4667 .4342 .276 Uiso calc PR .50 K 1 H
C7a .5812 .4133 .5453 .280 Uiso d PD .50 K 1 C
H71a .5441 .4215 .5761 .350 Uiso calc PR .50 K 1 H
H72a .5793 .3483 .5283 .350 Uiso calc PR .50 K 1 H
C8a .6734 .4742 .6224 .295 Uiso d PD .50 K 1 C
H81a .7037 .4357 .6556 .369 Uiso calc PR .50 K 1 H
H82a .6716 .5228 .6734 .369 Uiso calc PR .50 K 1 H
C9a .7229 .5206 .5686 .251 Uiso d PD .50 K 1 C
H91a .7001 .5689 .5475 .314 Uiso calc PR .50 K 1 H
H92a .7162 .4741 .5095 .314 Uiso calc PR .50 K 1 H
C10a .8223 .5647 .6478 .311 Uiso d PD .50 K 1 C
H101a .8367 .5357 .7001 .389 Uiso calc PR .50 K 1 H
H102a .8563 .5544 .6131 .389 Uiso calc PR .50 K 1 H
C11a .8382 .6701 .6944 .180 Uiso d PD .50 K 1 C
H111a .7994 .6917 .6456 .225 Uiso calc PR .50 K 1 H
H112a .8270 .6803 .7525 .225 Uiso calc PR .50 K 1 H
C12a .9276 .7270 .7268 .162 Uiso d PD .50 K 1 C
O3a .9816 .7704 .8056 .268 Uani d PD .50 K 1 O
H3a 1.0222 .7953 .7995 .335 Uiso calc PR .50 K 1 H
O4a .9707 .7420 .6776 .205 Uani d PD .50 K 1 O
O1b .1715 .5431 .3717 .207 Uani d PD .50 M 2 O
O2b .1683 .4161 .2666 .120 Uiso d PD .50 M 2 O
H2b .1408 .3737 .2752 .149 Uiso calc PR .50 M 2 H
C1b .2026 .4863 .3462 .163 Uiso d PD .50 M 2 C
C2b .2932 .4837 .3994 .305 Uiso d PD .50 M 2 C
H21b .2938 .4197 .3901 .381 Uiso calc PR .50 M 2 H
H22b .3253 .5102 .3688 .381 Uiso calc PR .50 M 2 H
C3b .3314 .5331 .5036 .222 Uiso d PD .50 M 2 C
H31b .2882 .5320 .5260 .278 Uiso calc PR .50 M 2 H
H32b .3568 .5973 .5135 .278 Uiso calc PR .50 M 2 H
C4b .3972 .4974 .5693 .241 Uiso d PD .50 M 2 C
H41b .3965 .4378 .5310 .301 Uiso calc PR .50 M 2 H
H42b .3869 .4899 .6253 .301 Uiso calc PR .50 M 2 H
C5b .4838 .5708 .6086 .253 Uiso d PD .50 M 2 C
H51b .4908 .6267 .6589 .316 Uiso calc PR .50 M 2 H
H52b .4918 .5867 .5543 .316 Uiso calc PR .50 M 2 H
C6b .5446 .5121 .6565 .238 Uiso d PD .50 M 2 C
H61b .5237 .4479 .6141 .298 Uiso calc PR .50 M 2 H
H62b .5503 .5145 .7231 .298 Uiso calc PR .50 M 2 H
C7b .6337 .5635 .6619 .299 Uiso d PD .50 M 2 C
H71b .6410 .6297 .6806 .373 Uiso calc PR .50 M 2 H
H72b .6783 .5525 .7155 .373 Uiso calc PR .50 M 2 H
C8b .6445 .5341 .5654 .269 Uiso d PD .50 M 2 C
H81b .6623 .5868 .5464 .336 Uiso calc PR .50 M 2 H
H82b .5941 .4902 .5095 .336 Uiso calc PR .50 M 2 H
C9b .7187 .4861 .6080 .263 Uiso d PD .50 M 2 C
H91b .7023 .4418 .6379 .329 Uiso calc PR .50 M 2 H
H92b .7275 .4528 .5527 .329 Uiso calc PR .50 M 2 H
C10b .8054 .5645 .6917 .186 Uiso d PD .50 M 2 C
H101b .8485 .5360 .7215 .232 Uiso calc PR .50 M 2 H
H102b .7966 .6023 .7446 .232 Uiso calc PR .50 M 2 H
C11b .8313 .6267 .6292 .132 Uiso d PD .50 M 2 C
H111b .8500 .5919 .5849 .165 Uiso calc PR .50 M 2 H
H112b .7841 .6452 .5890 .165 Uiso calc PR .50 M 2 H
C12b .9021 .7114 .7081 .231 Uiso d PD .50 M 2 C
O3b .9301 .7714 .6847 .232 Uani d PD .50 M 2 O
H3b .9681 .7601 .6723 .290 Uiso calc PR .50 M 2 H
O4b .9287 .7150 .8017 .111 Uani d PD .50 M 2 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
OA51 CA11 OA47 . . 111.04(16)
OA51 CA11 CA21 . . 110.22(17)
OA47 CA11 CA21 . . 108.52(16)
OA21 CA21 CA31 . . 110.50(17)
OA21 CA21 CA11 . . 109.76(17)
CA31 CA21 CA11 . . 110.05(16)
OA31 CA31 CA21 . . 111.84(16)
OA31 CA31 CA41 . . 108.12(17)
CA21 CA31 CA41 . . 108.14(16)
OA41 CA41 CA31 . . 108.02(16)
OA41 CA41 CA51 . . 109.51(16)
CA31 CA41 CA51 . . 109.54(17)
CA12 OA41 CA41 . . 118.49(15)
OA51 CA51 CA61 . . 104.90(18)
OA51 CA51 CA41 . . 111.35(16)
CA61 CA51 CA41 . . 112.51(17)
CA11 OA51 CA51 . . 115.51(16)
OA61 CA61 CA51 . . 109.93(18)
OA52 CA12 OA41 . . 110.90(16)
OA52 CA12 CA22 . . 109.64(18)
OA41 CA12 CA22 . . 108.74(16)
OA22 CA22 CA32 . . 111.95(17)
OA22 CA22 CA12 . . 111.92(19)
CA32 CA22 CA12 . . 109.02(16)
OA32 CA32 CA42 . . 108.42(18)
OA32 CA32 CA22 . . 111.07(17)
CA42 CA32 CA22 . . 109.48(16)
OA42 CA42 CA32 . . 107.45(15)
OA42 CA42 CA52 . . 108.74(16)
CA32 CA42 CA52 . . 110.30(17)
CA13 OA42 CA42 . . 119.23(16)
OA52 CA52 CA62 . . 106.00(15)
OA52 CA52 CA42 . . 111.26(16)
CA62 CA52 CA42 . . 111.39(17)
CA12 OA52 CA52 . . 114.01(14)
OA62 CA62 CA52 . . 110.49(18)
OA53 CA13 OA42 . . 111.83(17)
OA53 CA13 CA23 . . 110.52(15)
OA42 CA13 CA23 . . 106.87(15)
OA23 CA23 CA33 . . 112.51(16)
OA23 CA23 CA13 . . 111.03(16)
CA33 CA23 CA13 . . 108.41(16)
OA33 CA33 CA43 . . 109.62(15)
OA33 CA33 CA23 . . 109.34(16)
CA43 CA33 CA23 . . 108.01(15)
OA43 CA43 CA33 . . 107.12(15)
OA43 CA43 CA53 . . 109.65(16)
CA33 CA43 CA53 . . 111.10(15)
CA14 OA43 CA43 . . 117.03(16)
OA53 CA53 CA63 . . 105.62(16)
OA53 CA53 CA43 . . 110.69(16)
CA63 CA53 CA43 . . 112.32(15)
CA13 OA53 CA53 . . 115.10(15)
OA63 CA63 CA53 . . 110.89(16)
OA54 CA14 OA43 . . 110.87(16)
OA54 CA14 CA24 . . 110.64(15)
OA43 CA14 CA24 . . 108.74(15)
OA24 CA24 CA34 . . 111.55(16)
OA24 CA24 CA14 . . 109.68(15)
CA34 CA24 CA14 . . 110.73(16)
OA34 CA34 CA44 . . 108.66(15)
OA34 CA34 CA24 . . 110.95(17)
CA44 CA34 CA24 . . 108.47(15)
OA44 CA44 CA34 . . 109.10(14)
OA44 CA44 CA54 . . 109.97(16)
CA34 CA44 CA54 . . 109.96(15)
CA15 OA44 CA44 . . 117.60(14)
OA54 CA54 CA64 . . 106.56(16)
OA54 CA54 CA44 . . 110.18(16)
CA64 CA54 CA44 . . 112.20(16)
CA14 OA54 CA54 . . 114.50(14)
OA64 CA64 CA54 . . 110.90(19)
OA55 CA15 OA44 . . 112.06(14)
OA55 CA15 CA25 . . 110.20(16)
OA44 CA15 CA25 . . 107.68(14)
OA25 CA25 CA35 . . 112.07(14)
OA25 CA25 CA15 . . 111.15(16)
CA35 CA25 CA15 . . 108.87(14)
OA35 CA35 CA25 . . 109.87(15)
OA35 CA35 CA45 . . 108.70(17)
CA25 CA35 CA45 . . 109.14(14)
OA45 CA45 CA35 . . 106.79(14)
OA45 CA45 CA55 . . 108.97(14)
CA35 CA45 CA55 . . 112.57(16)
CA16 OA45 CA45 . . 118.59(14)
OA55 CA55 CA65 . . 106.22(14)
OA55 CA55 CA45 . . 111.60(14)
CA65 CA55 CA45 . . 112.10(16)
CA15 OA55 CA55 . . 114.33(13)
OA65 CA65 CA55 . . 111.69(15)
OA56 CA16 OA45 . . 110.48(18)
OA56 CA16 CA26 . . 110.38(17)
OA45 CA16 CA26 . . 107.86(16)
OA26 CA26 CA36 . . 110.69(17)
OA26 CA26 CA16 . . 110.58(16)
CA36 CA26 CA16 . . 109.86(16)
OA36 CA36 CA46 . . 109.25(16)
OA36 CA36 CA26 . . 110.65(17)
CA46 CA36 CA26 . . 108.94(17)
OA46 CA46 CA36 . . 108.55(17)
OA46 CA46 CA56 . . 109.72(17)
CA36 CA46 CA56 . . 110.21(16)
CA17 OA46 CA46 . . 117.59(16)
OA56 CA56 CA66 . . 107.3(2)
OA56 CA56 CA46 . . 109.47(18)
CA66 CA56 CA46 . . 112.09(19)
CA16 OA56 CA56 . . 113.76(16)
OA66 CA66 CA56 . . 109.6(3)
OA66 CA66 OA66 . . 125.9(4)
CA56 CA66 OA66 . . 109.6(3)
OA57 CA17 OA46 . . 111.52(16)
OA57 CA17 CA27 . . 110.57(14)
OA46 CA17 CA27 . . 107.82(15)
OA27 CA27 CA37 . . 112.13(16)
OA27 CA27 CA17 . . 111.55(15)
CA37 CA27 CA17 . . 109.12(16)
OA37 CA37 CA27 . . 108.79(16)
OA37 CA37 CA47 . . 110.84(15)
CA27 CA37 CA47 . . 108.23(16)
OA47 CA47 CA37 . . 107.63(16)
OA47 CA47 CA57 . . 109.17(16)
CA37 CA47 CA57 . . 111.77(15)
CA11 OA47 CA47 . . 117.52(16)
OA57 CA57 CA67 . . 106.26(17)
OA57 CA57 CA47 . . 110.96(16)
CA67 CA57 CA47 . . 112.28(15)
CA17 OA57 CA57 . . 114.21(15)
OA67 CA67 CA57 . . 111.64(17)
OB51 CB11 OB47 . . 110.92(17)
OB51 CB11 CB21 . . 110.28(17)
OB47 CB11 CB21 . . 108.17(15)
OB21 CB21 CB31 . . 110.68(17)
OB21 CB21 CB11 . . 108.86(17)
CB31 CB21 CB11 . . 109.65(16)
OB31 CB31 CB21 . . 111.29(16)
OB31 CB31 CB41 . . 108.03(16)
CB21 CB31 CB41 . . 108.24(15)
OB41 CB41 CB31 . . 107.97(15)
OB41 CB41 CB51 . . 109.73(15)
CB31 CB41 CB51 . . 110.10(16)
CB12 OB41 CB41 . . 117.49(15)
OB51 CB51 CB61 . . 105.22(15)
OB51 CB51 CB41 . . 110.76(16)
CB61 CB51 CB41 . . 112.60(17)
CB11 OB51 CB51 . . 114.49(15)
OB61 CB61 CB51 . . 111.02(16)
OB52 CB12 OB41 . . 111.13(16)
OB52 CB12 CB22 . . 110.79(15)
OB41 CB12 CB22 . . 107.77(15)
OB22 CB22 CB32 . . 112.38(16)
OB22 CB22 CB12 . . 111.18(15)
CB32 CB22 CB12 . . 109.84(16)
OB32 CB32 CB42 . . 110.67(15)
OB32 CB32 CB22 . . 109.23(17)
CB42 CB32 CB22 . . 108.21(15)
OB42 CB42 CB32 . . 108.07(14)
OB42 CB42 CB52 . . 108.77(16)
CB32 CB42 CB52 . . 110.73(15)
CB13 OB42 CB42 . . 118.33(15)
OB52 CB52 CB62 . . 106.49(16)
OB52 CB52 CB42 . . 110.52(16)
CB62 CB52 CB42 . . 111.02(16)
CB12 OB52 CB52 . . 114.44(14)
OB62 CB62 CB52 . . 110.38(19)
OB53 CB13 OB42 . . 111.56(15)
OB53 CB13 CB23 . . 110.21(15)
OB42 CB13 CB23 . . 106.70(15)
OB23 CB23 CB33 . . 110.65(17)
OB23 CB23 CB13 . . 110.46(16)
CB33 CB23 CB13 . . 108.55(16)
OB33 CB33 CB23 . . 110.40(17)
OB33 CB33 CB43 . . 109.11(16)
CB23 CB33 CB43 . . 108.99(15)
OB43 CB43 CB33 . . 107.52(15)
OB43 CB43 CB53 . . 109.08(15)
CB33 CB43 CB53 . . 110.87(16)
CB14 OB43 CB43 . . 117.65(14)
OB53 CB53 CB63 . . 106.50(15)
OB53 CB53 CB43 . . 111.03(15)
CB63 CB53 CB43 . . 112.48(16)
CB13 OB53 CB53 . . 114.01(14)
OB63 CB63 CB53 . . 109.94(15)
OB54 CB14 OB43 . . 111.29(16)
OB54 CB14 CB24 . . 110.43(16)
OB43 CB14 CB24 . . 108.05(15)
OB24 CB24 CB34 . . 111.90(16)
OB24 CB24 CB14 . . 110.35(16)
CB34 CB24 CB14 . . 109.85(15)
OB34 CB34 CB44 . . 110.82(16)
OB34 CB34 CB24 . . 108.88(16)
CB44 CB34 CB24 . . 108.21(15)
OB44 CB44 CB34 . . 108.08(15)
OB44 CB44 CB54 . . 109.90(15)
CB34 CB44 CB54 . . 110.60(16)
CB15 OB44 CB44 . . 117.05(15)
OB54 CB54 CB64 . . 106.83(18)
OB54 CB54 CB44 . . 109.89(17)
CB64 CB54 CB44 . . 112.0(2)
CB14 OB54 CB54 . . 113.80(15)
OB64 CB64 CB54 . . 111.0(2)
OB55 CB15 OB44 . . 111.29(15)
OB55 CB15 CB25 . . 110.50(14)
OB44 CB15 CB25 . . 107.97(15)
OB25 CB25 CB35 . . 110.77(15)
OB25 CB25 CB15 . . 109.82(14)
CB35 CB25 CB15 . . 109.03(15)
OB35 CB35 CB25 . . 110.48(16)
OB35 CB35 CB45 . . 108.51(15)
CB25 CB35 CB45 . . 108.73(15)
OB45 CB45 CB35 . . 107.03(15)
OB45 CB45 CB55 . . 109.67(16)
CB35 CB45 CB55 . . 111.85(14)
CB16 OB45 CB45 . . 117.85(16)
OB55 CB55 CB65 . . 105.80(16)
OB55 CB55 CB45 . . 110.40(15)
CB65 CB55 CB45 . . 112.27(16)
CB15 OB55 CB55 . . 113.67(14)
OB65 CB65 CB55 . . 111.69(17)
OB56 CB16 OB45 . . 110.83(18)
OB56 CB16 CB26 . . 110.26(18)
OB45 CB16 CB26 . . 107.50(16)
OB26 CB26 CB36 . . 112.24(18)
OB26 CB26 CB16 . . 109.93(18)
CB36 CB26 CB16 . . 109.82(17)
OB36 CB36 CB26 . . 109.19(18)
OB36 CB36 CB46 . . 111.53(17)
CB26 CB36 CB46 . . 108.71(18)
OB46 CB46 CB36 . . 108.05(17)
OB46 CB46 CB56 . . 109.67(18)
CB36 CB46 CB56 . . 109.81(17)
CB46 OB46 CB17 . . 117.88(16)
OB56 CB56 CB66 . . 106.6(2)
OB56 CB56 CB46 . . 109.9(2)
CB66 CB56 CB46 . . 111.0(2)
CB16 OB56 CB56 . . 114.23(17)
OB66 CB66 CB56 . . 111.1(3)
OB57 CB17 OB46 . . 111.48(15)
OB57 CB17 CB27 . . 110.59(18)
OB46 CB17 CB27 . . 107.90(15)
OB27 CB27 CB37 . . 110.62(15)
OB27 CB27 CB17 . . 109.90(17)
CB37 CB27 CB17 . . 109.15(15)
OB37 CB37 CB27 . . 107.89(15)
OB37 CB37 CB47 . . 111.50(18)
CB27 CB37 CB47 . . 108.49(15)
OB47 CB47 CB37 . . 107.05(14)
OB47 CB47 CB57 . . 108.93(14)
CB37 CB47 CB57 . . 111.51(17)
CB11 OB47 CB47 . . 118.22(15)
OB57 CB57 CB67 . . 106.97(15)
OB57 CB57 CB47 . . 110.52(15)
CB67 CB57 CB47 . . 112.58(18)
CB17 OB57 CB57 . . 113.49(14)
OB67 CB67 CB57 . . 112.09(16)
OW3 O61A O64B . . 156(10)
OW8 O66A OW7 . . 142(3)
O61A O64B OW3 . . 8(5)
OE31 O66B CE31 . . 58(2)
O22A OW2 O22A 1_554 1_554 40(2)
O22A OW2 O66A 1_554 1_554 112(3)
O22A OW2 O66A 1_554 1_554 142.8(11)
O61A OW3 O64B . . 16(9)
O66A OW4 O66A . 1_655 137(2)
O66A OW8 O66A . . 28(3)
OE31 CE31 CE32 . . 109.2(17)
OE31 CE31 O66B . . 24.4(8)
CE32 CE31 O66B . . 115.1(11)
O66B OE31 CE31 . . 98(2)
OE11 CE11 CE12 . . 107.6(6)
OE11 CE11 CE12 . . 109.5(12)
O2 C1 O1 . . 119.5
O2 C1 C2 . . 109.8
O1 C1 C2 . . 130.2
C1 C2 C3 . . 117.4
C4 C3 C2 . . 104.4
C5 C4 C3 . . 116.2
C4 C5 C6 . . 105.0
C5 C6 C7 . . 112.4
C8 C7 C6 . . 110.5
C7 C8 C9 . . 112.4
C8 C9 C10 . . 109.4
C11 C10 C9 . . 107.5
C12 C11 C10 . . 113.0
O3 C12 O4 . . 95.3
O3 C12 C11 . . 131.4
O4 C12 C11 . . 133.2
O1 C1 O2 . . 127.5
O1 C1 C2 . . 127.8
O2 C1 C2 . . 104.7
C3 C2 C1 . . 112.1
C2 C3 C4 . . 115.4
C3 C4 C5 . . 107.0
C4 C5 C6 . . 99.1
C5 C6 C7 . . 103.5
C8 C7 C6 . . 116.7
C7 C8 C9 . . 97.5
C10 C9 C8 . . 110.4
C9 C10 C11 . . 104.6
C12 C11 C10 . . 105.8
O3 C12 O4 . . 121.7
O3 C12 C11 . . 120.8
O4 C12 C11 . . 117.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
CA11 OA51 . 1.412(2)
CA11 OA47 . 1.415(2)
CA11 CA21 . 1.529(3)
CA21 OA21 . 1.420(2)
CA21 CA31 . 1.509(3)
CA31 OA31 . 1.422(3)
CA31 CA41 . 1.524(3)
CA41 OA41 . 1.430(3)
CA41 CA51 . 1.538(3)
OA41 CA12 . 1.421(3)
CA51 OA51 . 1.432(3)
CA51 CA61 . 1.516(3)
CA61 OA61 . 1.437(3)
CA12 OA52 . 1.411(2)
CA12 CA22 . 1.529(3)
CA22 OA22 . 1.421(3)
CA22 CA32 . 1.524(3)
CA32 OA32 . 1.428(3)
CA32 CA42 . 1.524(3)
CA42 OA42 . 1.431(2)
CA42 CA52 . 1.530(3)
OA42 CA13 . 1.416(3)
CA52 OA52 . 1.436(2)
CA52 CA62 . 1.518(3)
CA62 OA62 . 1.425(3)
CA13 OA53 . 1.407(2)
CA13 CA23 . 1.530(3)
CA23 OA23 . 1.420(2)
CA23 CA33 . 1.527(3)
CA33 OA33 . 1.421(2)
CA33 CA43 . 1.525(3)
CA43 OA43 . 1.436(2)
CA43 CA53 . 1.534(3)
OA43 CA14 . 1.423(2)
CA53 OA53 . 1.445(2)
CA53 CA63 . 1.523(3)
CA63 OA63 . 1.424(3)
CA14 OA54 . 1.407(2)
CA14 CA24 . 1.529(3)
CA24 OA24 . 1.420(2)
CA24 CA34 . 1.525(3)
CA34 OA34 . 1.430(2)
CA34 CA44 . 1.519(3)
CA44 OA44 . 1.424(2)
CA44 CA54 . 1.529(3)
OA44 CA15 . 1.418(2)
CA54 OA54 . 1.439(3)
CA54 CA64 . 1.513(3)
CA64 OA64 . 1.430(3)
CA15 OA55 . 1.413(2)
CA15 CA25 . 1.527(3)
CA25 OA25 . 1.421(2)
CA25 CA35 . 1.520(3)
CA35 OA35 . 1.430(3)
CA35 CA45 . 1.525(3)
CA45 OA45 . 1.433(2)
CA45 CA55 . 1.532(3)
OA45 CA16 . 1.412(3)
CA55 OA55 . 1.439(2)
CA55 CA65 . 1.522(3)
CA65 OA65 . 1.432(2)
CA16 OA56 . 1.412(3)
CA16 CA26 . 1.534(3)
CA26 OA26 . 1.419(2)
CA26 CA36 . 1.521(3)
CA36 OA36 . 1.428(3)
CA36 CA46 . 1.520(3)
CA46 OA46 . 1.422(2)
CA46 CA56 . 1.538(3)
OA46 CA17 . 1.420(2)
CA56 OA56 . 1.440(3)
CA56 CA66 . 1.514(3)
CA66 OA66 . 1.473(6)
CA66 OA66 . 1.533(6)
CA17 OA57 . 1.412(2)
CA17 CA27 . 1.526(3)
CA27 OA27 . 1.422(2)
CA27 CA37 . 1.521(3)
CA37 OA37 . 1.426(2)
CA37 CA47 . 1.527(3)
CA47 OA47 . 1.431(3)
CA47 CA57 . 1.531(3)
CA57 OA57 . 1.441(3)
CA57 CA67 . 1.522(3)
CA67 OA67 . 1.425(3)
CB11 OB51 . 1.411(2)
CB11 OB47 . 1.412(3)
CB11 CB21 . 1.529(3)
CB21 OB21 . 1.421(2)
CB21 CB31 . 1.519(3)
CB31 OB31 . 1.419(2)
CB31 CB41 . 1.524(3)
CB41 OB41 . 1.430(2)
CB41 CB51 . 1.535(3)
OB41 CB12 . 1.418(3)
CB51 OB51 . 1.444(2)
CB51 CB61 . 1.516(3)
CB61 OB61 . 1.432(3)
CB12 OB52 . 1.406(2)
CB12 CB22 . 1.535(3)
CB22 OB22 . 1.419(2)
CB22 CB32 . 1.524(3)
CB32 OB32 . 1.427(2)
CB32 CB42 . 1.522(3)
CB42 OB42 . 1.427(2)
CB42 CB52 . 1.529(3)
OB42 CB13 . 1.418(2)
CB52 OB52 . 1.438(2)
CB52 CB62 . 1.521(3)
CB62 OB62 . 1.424(3)
CB13 OB53 . 1.412(2)
CB13 CB23 . 1.527(3)
CB23 OB23 . 1.419(2)
CB23 CB33 . 1.520(3)
CB33 OB33 . 1.422(2)
CB33 CB43 . 1.525(3)
CB43 OB43 . 1.432(2)
CB43 CB53 . 1.538(3)
OB43 CB14 . 1.417(3)
CB53 OB53 . 1.440(2)
CB53 CB63 . 1.515(3)
CB63 OB63 . 1.427(2)
CB14 OB54 . 1.412(2)
CB14 CB24 . 1.530(3)
CB24 OB24 . 1.416(2)
CB24 CB34 . 1.523(3)
CB34 OB34 . 1.424(2)
CB34 CB44 . 1.518(3)
CB44 OB44 . 1.428(2)
CB44 CB54 . 1.525(3)
OB44 CB15 . 1.417(2)
CB54 OB54 . 1.442(3)
CB54 CB64 . 1.524(3)
CB64 OB64 . 1.418(5)
CB15 OB55 . 1.415(2)
CB15 CB25 . 1.525(3)
CB25 OB25 . 1.423(2)
CB25 CB35 . 1.519(3)
CB35 OB35 . 1.430(2)
CB35 CB45 . 1.522(3)
CB45 OB45 . 1.431(2)
CB45 CB55 . 1.532(3)
OB45 CB16 . 1.414(2)
CB55 OB55 . 1.439(2)
CB55 CB65 . 1.520(3)
CB65 OB65 . 1.425(3)
CB16 OB56 . 1.409(3)
CB16 CB26 . 1.539(3)
CB26 OB26 . 1.423(3)
CB26 CB36 . 1.515(3)
CB36 OB36 . 1.435(3)
CB36 CB46 . 1.529(3)
CB46 OB46 . 1.413(3)
CB46 CB56 . 1.543(3)
OB46 CB17 . 1.417(2)
CB56 OB56 . 1.434(3)
CB56 CB66 . 1.521(4)
CB66 OB66 . 1.420(4)
CB17 OB57 . 1.414(2)
CB17 CB27 . 1.523(3)
CB27 OB27 . 1.425(2)
CB27 CB37 . 1.519(3)
CB37 OB37 . 1.427(3)
CB37 CB47 . 1.529(3)
CB47 OB47 . 1.431(2)
CB47 CB57 . 1.536(3)
CB57 OB57 . 1.439(3)
CB57 CB67 . 1.521(3)
CB67 OB67 . 1.426(3)
O22A OW2 1_556 1.471(19)
O22A OW2 1_556 .73(4)
O24A O22B . 1.49(3)
O32A O26B . .67(2)
O61A OW3 . .53(6)
O61A O64B . 1.04(3)
O66A OW2 1_556 1.66(3)
O66A OW8 . .53(3)
O66A OW8 . 1.05(6)
O66A OW7 . 1.83(5)
O66A OW4 1_455 1.33(4)
O66A OW4 . 1.29(5)
O23B OW6 . .942(8)
O64B OW3 . 1.55(4)
O66B OE31 . .643(19)
O66B CE31 . 1.544(14)
OW2 O22A 1_554 .73(4)
OW2 O22A 1_554 1.471(19)
OW2 O66A 1_554 1.66(3)
OW4 O66A 1_655 1.33(4)
CE31 OE31 . 1.32(2)
CE31 CE32 . 1.51(3)
OE11 CE11 . 1.465(8)
CE11 CE12 . 1.506(12)
OE11 CE11 . 1.432(18)
CE11 CE12 . 1.48(2)
O1 C1 . 1.3347
O2 C1 . 1.2680
C1 C2 . 1.4670
C2 C3 . 1.5852
C3 C4 . 1.5633
C4 C5 . 1.3918
C5 C6 . 1.4835
C6 C7 . 1.6181
C7 C8 . 1.5773
C8 C9 . 1.6168
C9 C10 . 1.6361
C10 C11 . 1.5516
C11 C12 . 1.5306
C12 O3 . 1.1600
C12 O4 . 1.3052
O1 C1 . 1.1968
O2 C1 . 1.2759
C1 C2 . 1.5344
C2 C3 . 1.4162
C3 C4 . 1.5049
C4 C5 . 1.5702
C5 C6 . 1.6058
C6 C7 . 1.6363
C7 C8 . 1.5398
C8 C9 . 1.6311
C9 C10 . 1.6290
C10 C11 . 1.6309
C11 C12 . 1.5233
C12 O3 . 1.1721
C12 O4 . 1.2989
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
OA51 CA11 CA21 OA21 179.65(16)
OA47 CA11 CA21 OA21 57.9(2)
OA51 CA11 CA21 CA31 57.8(2)
OA47 CA11 CA21 CA31 -64.0(2)
OA21 CA21 CA31 OA31 60.4(2)
CA11 CA21 CA31 OA31 -178.22(14)
OA21 CA21 CA31 CA41 179.35(15)
CA11 CA21 CA31 CA41 -59.28(19)
OA31 CA31 CA41 OA41 -62.4(2)
CA21 CA31 CA41 OA41 176.36(14)
OA31 CA31 CA41 CA51 178.41(16)
CA21 CA31 CA41 CA51 57.1(2)
CA31 CA41 OA41 CA12 127.76(17)
CA51 CA41 OA41 CA12 -113.00(18)
OA41 CA41 CA51 OA51 -172.38(14)
CA31 CA41 CA51 OA51 -54.1(2)
OA41 CA41 CA51 CA61 70.2(2)
CA31 CA41 CA51 CA61 -171.53(17)
OA47 CA11 OA51 CA51 64.3(2)
CA21 CA11 OA51 CA51 -55.9(2)
CA61 CA51 OA51 CA11 176.68(16)
CA41 CA51 OA51 CA11 54.7(2)
OA51 CA51 CA61 OA61 -53.5(2)
CA41 CA51 CA61 OA61 67.7(3)
CA41 OA41 CA12 OA52 117.37(18)
CA41 OA41 CA12 CA22 -122.00(17)
OA52 CA12 CA22 OA22 -175.69(16)
OA41 CA12 CA22 OA22 62.9(2)
OA52 CA12 CA22 CA32 59.9(2)
OA41 CA12 CA22 CA32 -61.5(2)
OA22 CA22 CA32 OA32 58.8(3)
CA12 CA22 CA32 OA32 -176.80(17)
OA22 CA22 CA32 CA42 178.51(19)
CA12 CA22 CA32 CA42 -57.1(2)
OA32 CA32 CA42 OA42 -66.6(2)
CA22 CA32 CA42 OA42 172.11(18)
OA32 CA32 CA42 CA52 175.04(16)
CA22 CA32 CA42 CA52 53.7(2)
CA32 CA42 OA42 CA13 127.20(19)
CA52 CA42 OA42 CA13 -113.42(19)
OA42 CA42 CA52 OA52 -170.30(15)
CA32 CA42 CA52 OA52 -52.7(2)
OA42 CA42 CA52 CA62 71.7(2)
CA32 CA42 CA52 CA62 -170.74(16)
OA41 CA12 OA52 CA52 59.1(2)
CA22 CA12 OA52 CA52 -61.0(2)
CA62 CA52 OA52 CA12 178.81(18)
CA42 CA52 OA52 CA12 57.6(2)
OA52 CA52 CA62 OA62 64.0(2)
CA42 CA52 CA62 OA62 -174.87(15)
CA42 OA42 CA13 OA53 113.30(18)
CA42 OA42 CA13 CA23 -125.63(17)
OA53 CA13 CA23 OA23 -175.50(17)
OA42 CA13 CA23 OA23 62.6(2)
OA53 CA13 CA23 CA33 60.4(2)
OA42 CA13 CA23 CA33 -61.47(19)
OA23 CA23 CA33 OA33 58.3(2)
CA13 CA23 CA33 OA33 -178.49(15)
OA23 CA23 CA33 CA43 177.56(16)
CA13 CA23 CA33 CA43 -59.3(2)
OA33 CA33 CA43 OA43 -64.9(2)
CA23 CA33 CA43 OA43 176.03(15)
OA33 CA33 CA43 CA53 175.35(16)
CA23 CA33 CA43 CA53 56.3(2)
CA33 CA43 OA43 CA14 132.37(16)
CA53 CA43 OA43 CA14 -106.97(18)
OA43 CA43 CA53 OA53 -170.56(15)
CA33 CA43 CA53 OA53 -52.3(2)
OA43 CA43 CA53 CA63 71.7(2)
CA33 CA43 CA53 CA63 -170.12(17)
OA42 CA13 OA53 CA53 60.2(2)
CA23 CA13 OA53 CA53 -58.7(2)
CA63 CA53 OA53 CA13 176.01(16)
CA43 CA53 OA53 CA13 54.2(2)
OA53 CA53 CA63 OA63 -65.2(2)
CA43 CA53 CA63 OA63 55.6(2)
CA43 OA43 CA14 OA54 116.99(17)
CA43 OA43 CA14 CA24 -121.16(17)
OA54 CA14 CA24 OA24 179.19(16)
OA43 CA14 CA24 OA24 57.2(2)
OA54 CA14 CA24 CA34 55.7(2)
OA43 CA14 CA24 CA34 -66.33(19)
OA24 CA24 CA34 OA34 62.7(2)
CA14 CA24 CA34 OA34 -174.84(15)
OA24 CA24 CA34 CA44 -178.01(14)
CA14 CA24 CA34 CA44 -55.56(19)
OA34 CA34 CA44 OA44 -62.3(2)
CA24 CA34 CA44 OA44 176.95(14)
OA34 CA34 CA44 CA54 176.98(17)
CA24 CA34 CA44 CA54 56.3(2)
CA34 CA44 OA44 CA15 122.77(16)
CA54 CA44 OA44 CA15 -116.55(16)
OA44 CA44 CA54 OA54 -177.07(14)
CA34 CA44 CA54 OA54 -56.9(2)
OA44 CA44 CA54 CA64 64.4(2)
CA34 CA44 CA54 CA64 -175.48(18)
OA43 CA14 OA54 CA54 63.2(2)
CA24 CA14 OA54 CA54 -57.6(2)
CA64 CA54 OA54 CA14 -179.55(16)
CA44 CA54 OA54 CA14 58.5(2)
OA54 CA54 CA64 OA64 -66.2(2)
CA44 CA54 CA64 OA64 54.4(2)
CA44 OA44 CA15 OA55 109.06(17)
CA44 OA44 CA15 CA25 -129.59(16)
OA55 CA15 CA25 OA25 -174.55(13)
OA44 CA15 CA25 OA25 62.95(18)
OA55 CA15 CA25 CA35 61.54(18)
OA44 CA15 CA25 CA35 -60.97(19)
OA25 CA25 CA35 OA35 60.8(2)
CA15 CA25 CA35 OA35 -175.82(15)
OA25 CA25 CA35 CA45 179.91(14)
CA15 CA25 CA35 CA45 -56.72(19)
OA35 CA35 CA45 OA45 -69.32(18)
CA25 CA35 CA45 OA45 170.86(14)
OA35 CA35 CA45 CA55 171.14(14)
CA25 CA35 CA45 CA55 51.32(19)
CA35 CA45 OA45 CA16 128.80(17)
CA55 CA45 OA45 CA16 -109.35(18)
OA45 CA45 CA55 OA55 -166.81(14)
CA35 CA45 CA55 OA55 -48.55(19)
OA45 CA45 CA55 CA65 74.18(18)
CA35 CA45 CA55 CA65 -167.56(14)
OA44 CA15 OA55 CA55 59.27(19)
CA25 CA15 OA55 CA55 -60.62(18)
CA65 CA55 OA55 CA15 176.10(14)
CA45 CA55 OA55 CA15 53.65(19)
OA55 CA55 CA65 OA65 -66.1(2)
CA45 CA55 CA65 OA65 56.1(2)
CA45 OA45 CA16 OA56 116.98(17)
CA45 OA45 CA16 CA26 -122.29(16)
OA56 CA16 CA26 OA26 179.78(17)
OA45 CA16 CA26 OA26 59.0(2)
OA56 CA16 CA26 CA36 57.3(2)
OA45 CA16 CA26 CA36 -63.5(2)
OA26 CA26 CA36 OA36 61.8(2)
CA16 CA26 CA36 OA36 -175.77(17)
OA26 CA26 CA36 CA46 -178.06(17)
CA16 CA26 CA36 CA46 -55.7(2)
OA36 CA36 CA46 OA46 -63.0(2)
CA26 CA36 CA46 OA46 176.06(16)
OA36 CA36 CA46 CA56 176.85(18)
CA26 CA36 CA46 CA56 55.9(2)
CA36 CA46 OA46 CA17 124.18(18)
CA56 CA46 OA46 CA17 -115.32(19)
OA46 CA46 CA56 OA56 -176.11(16)
CA36 CA46 CA56 OA56 -56.6(2)
OA46 CA46 CA56 CA66 65.0(3)
CA36 CA46 CA56 CA66 -175.6(2)
OA45 CA16 OA56 CA56 59.0(2)
CA26 CA16 OA56 CA56 -60.2(2)
CA66 CA56 OA56 CA16 -178.4(2)
CA46 CA56 OA56 CA16 59.7(2)
OA56 CA56 CA66 OA66 -78.6(3)
CA46 CA56 CA66 OA66 41.6(3)
OA56 CA56 CA66 OA66 63.4(4)
CA46 CA56 CA66 OA66 -176.4(4)
CA46 OA46 CA17 OA57 111.33(18)
CA46 OA46 CA17 CA27 -127.11(17)
OA57 CA17 CA27 OA27 -175.06(16)
OA46 CA17 CA27 OA27 62.8(2)
OA57 CA17 CA27 CA37 60.5(2)
OA46 CA17 CA27 CA37 -61.66(18)
OA27 CA27 CA37 OA37 57.9(2)
CA17 CA27 CA37 OA37 -178.00(15)
OA27 CA27 CA37 CA47 178.40(15)
CA17 CA27 CA37 CA47 -57.49(19)
OA37 CA37 CA47 OA47 -66.7(2)
CA27 CA37 CA47 OA47 174.09(15)
OA37 CA37 CA47 CA57 173.46(17)
CA27 CA37 CA47 CA57 54.2(2)
OA51 CA11 OA47 CA47 115.63(19)
CA21 CA11 OA47 CA47 -123.08(18)
CA37 CA47 OA47 CA11 124.20(17)
CA57 CA47 OA47 CA11 -114.30(17)
OA47 CA47 CA57 OA57 -170.87(14)
CA37 CA47 CA57 OA57 -51.9(2)
OA47 CA47 CA57 CA67 70.4(2)
CA37 CA47 CA57 CA67 -170.67(18)
OA46 CA17 OA57 CA57 60.4(2)
CA27 CA17 OA57 CA57 -59.6(2)
CA67 CA57 OA57 CA17 177.21(15)
CA47 CA57 OA57 CA17 54.9(2)
OA57 CA57 CA67 OA67 -64.3(2)
CA47 CA57 CA67 OA67 57.2(2)
OB51 CB11 CB21 OB21 -179.90(16)
OB47 CB11 CB21 OB21 58.6(2)
OB51 CB11 CB21 CB31 58.9(2)
OB47 CB11 CB21 CB31 -62.58(19)
OB21 CB21 CB31 OB31 62.9(2)
CB11 CB21 CB31 OB31 -176.95(16)
OB21 CB21 CB31 CB41 -178.49(17)
CB11 CB21 CB31 CB41 -58.4(2)
OB31 CB31 CB41 OB41 -63.1(2)
CB21 CB31 CB41 OB41 176.25(16)
OB31 CB31 CB41 CB51 177.10(16)
CB21 CB31 CB41 CB51 56.5(2)
CB31 CB41 OB41 CB12 128.98(17)
CB51 CB41 OB41 CB12 -111.02(18)
OB41 CB41 CB51 OB51 -173.19(15)
CB31 CB41 CB51 OB51 -54.5(2)
OB41 CB41 CB51 CB61 69.3(2)
CB31 CB41 CB51 CB61 -171.99(16)
OB47 CB11 OB51 CB51 61.6(2)
CB21 CB11 OB51 CB51 -58.2(2)
CB61 CB51 OB51 CB11 178.23(18)
CB41 CB51 OB51 CB11 56.3(2)
OB51 CB51 CB61 OB61 -58.1(2)
CB41 CB51 CB61 OB61 62.6(2)
CB41 OB41 CB12 OB52 113.74(17)
CB41 OB41 CB12 CB22 -124.70(16)
OB52 CB12 CB22 OB22 -177.42(16)
OB41 CB12 CB22 OB22 60.8(2)
OB52 CB12 CB22 CB32 57.6(2)
OB41 CB12 CB22 CB32 -64.21(18)
OB22 CB22 CB32 OB32 58.6(2)
CB12 CB22 CB32 OB32 -177.05(15)
OB22 CB22 CB32 CB42 179.17(16)
CB12 CB22 CB32 CB42 -56.5(2)
OB32 CB32 CB42 OB42 -65.3(2)
CB22 CB32 CB42 OB42 175.01(16)
OB32 CB32 CB42 CB52 175.62(17)
CB22 CB32 CB42 CB52 56.0(2)
CB32 CB42 OB42 CB13 126.56(17)
CB52 CB42 OB42 CB13 -113.17(18)
OB42 CB42 CB52 OB52 -173.81(14)
CB32 CB42 CB52 OB52 -55.2(2)
OB42 CB42 CB52 CB62 68.3(2)
CB32 CB42 CB52 CB62 -173.13(17)
OB41 CB12 OB52 CB52 61.6(2)
CB22 CB12 OB52 CB52 -58.2(2)
CB62 CB52 OB52 CB12 177.60(17)
CB42 CB52 OB52 CB12 56.9(2)
OB52 CB52 CB62 OB62 -62.4(2)
CB42 CB52 CB62 OB62 57.9(2)
CB42 OB42 CB13 OB53 113.47(18)
CB42 OB42 CB13 CB23 -126.10(17)
OB53 CB13 CB23 OB23 -177.50(16)
OB42 CB13 CB23 OB23 61.2(2)
OB53 CB13 CB23 CB33 61.03(19)
OB42 CB13 CB23 CB33 -60.26(19)
OB23 CB23 CB33 OB33 60.69(19)
CB13 CB23 CB33 OB33 -177.95(14)
OB23 CB23 CB33 CB43 -179.49(14)
CB13 CB23 CB33 CB43 -58.12(18)
OB33 CB33 CB43 OB43 -65.91(19)
CB23 CB33 CB43 OB43 173.47(14)
OB33 CB33 CB43 CB53 174.93(15)
CB23 CB33 CB43 CB53 54.31(19)
CB33 CB43 OB43 CB14 129.46(16)
CB53 CB43 OB43 CB14 -110.24(17)
OB43 CB43 CB53 OB53 -170.08(14)
CB33 CB43 CB53 OB53 -51.86(19)
OB43 CB43 CB53 CB63 70.68(18)
CB33 CB43 CB53 CB63 -171.10(15)
OB42 CB13 OB53 CB53 57.68(19)
CB23 CB13 OB53 CB53 -60.66(19)
CB63 CB53 OB53 CB13 178.53(14)
CB43 CB53 OB53 CB13 55.76(19)
OB53 CB53 CB63 OB63 -67.0(2)
CB43 CB53 CB63 OB63 54.9(2)
CB43 OB43 CB14 OB54 116.05(17)
CB43 OB43 CB14 CB24 -122.55(16)
OB54 CB14 CB24 OB24 -178.36(15)
OB43 CB14 CB24 OB24 59.71(19)
OB54 CB14 CB24 CB34 57.8(2)
OB43 CB14 CB24 CB34 -64.1(2)
OB24 CB24 CB34 OB34 60.1(2)
CB14 CB24 CB34 OB34 -177.01(17)
OB24 CB24 CB34 CB44 -179.41(16)
CB14 CB24 CB34 CB44 -56.5(2)
OB34 CB34 CB44 OB44 -63.9(2)
CB24 CB34 CB44 OB44 176.82(15)
OB34 CB34 CB44 CB54 175.77(17)
CB24 CB34 CB44 CB54 56.5(2)
CB34 CB44 OB44 CB15 123.65(17)
CB54 CB44 OB44 CB15 -115.56(18)
OB44 CB44 CB54 OB54 -175.76(17)
CB34 CB44 CB54 OB54 -56.5(2)
OB44 CB44 CB54 CB64 65.7(2)
CB34 CB44 CB54 CB64 -175.09(19)
OB43 CB14 OB54 CB54 60.7(2)
CB24 CB14 OB54 CB54 -59.3(2)
CB64 CB54 OB54 CB14 -179.8(2)
CB44 CB54 OB54 CB14 58.5(2)
OB54 CB54 CB64 OB64 -67.5(3)
CB44 CB54 CB64 OB64 52.9(3)
CB44 OB44 CB15 OB55 110.13(17)
CB44 OB44 CB15 CB25 -128.43(15)
OB55 CB15 CB25 OB25 -178.19(16)
OB44 CB15 CB25 OB25 59.9(2)
OB55 CB15 CB25 CB35 60.3(2)
OB44 CB15 CB25 CB35 -61.65(18)
OB25 CB25 CB35 OB35 63.54(19)
CB15 CB25 CB35 OB35 -175.50(14)
OB25 CB25 CB35 CB45 -177.49(15)
CB15 CB25 CB35 CB45 -56.52(19)
OB35 CB35 CB45 OB45 -65.8(2)
CB25 CB35 CB45 OB45 173.99(14)
OB35 CB35 CB45 CB55 174.05(16)
CB25 CB35 CB45 CB55 53.8(2)
CB35 CB45 OB45 CB16 131.11(17)
CB55 CB45 OB45 CB16 -107.36(19)
OB45 CB45 CB55 OB55 -171.22(14)
CB35 CB45 CB55 OB55 -52.6(2)
OB45 CB45 CB55 CB65 71.0(2)
CB35 CB45 CB55 CB65 -170.41(17)
OB44 CB15 OB55 CB55 59.01(19)
CB25 CB15 OB55 CB55 -60.9(2)
CB65 CB55 OB55 CB15 178.12(15)
CB45 CB55 OB55 CB15 56.4(2)
OB55 CB55 CB65 OB65 -65.1(2)
CB45 CB55 CB65 OB65 55.4(2)
CB45 OB45 CB16 OB56 116.11(19)
CB45 OB45 CB16 CB26 -123.33(18)
OB56 CB16 CB26 OB26 -178.33(18)
OB45 CB16 CB26 OB26 60.7(2)
OB56 CB16 CB26 CB36 57.7(2)
OB45 CB16 CB26 CB36 -63.2(2)
OB26 CB26 CB36 OB36 58.9(2)
CB16 CB26 CB36 OB36 -178.46(16)
OB26 CB26 CB36 CB46 -179.18(15)
CB16 CB26 CB36 CB46 -56.6(2)
OB36 CB36 CB46 OB46 -63.8(2)
CB26 CB36 CB46 OB46 175.78(15)
OB36 CB36 CB46 CB56 176.64(19)
CB26 CB36 CB46 CB56 56.2(2)
CB36 CB46 OB46 CB17 121.48(17)
CB56 CB46 OB46 CB17 -118.84(18)
OB46 CB46 CB56 OB56 -174.68(16)
CB36 CB46 CB56 OB56 -56.1(2)
OB46 CB46 CB56 CB66 67.6(3)
CB36 CB46 CB56 CB66 -173.8(2)
OB45 CB16 OB56 CB56 59.2(2)
CB26 CB16 OB56 CB56 -59.7(2)
CB66 CB56 OB56 CB16 179.4(2)
CB46 CB56 OB56 CB16 59.0(2)
OB56 CB56 CB66 OB66 63.7(4)
CB46 CB56 CB66 OB66 -176.6(3)
CB46 OB46 CB17 OB57 110.65(19)
CB46 OB46 CB17 CB27 -127.73(18)
OB57 CB17 CB27 OB27 -177.94(14)
OB46 CB17 CB27 OB27 59.90(19)
OB57 CB17 CB27 CB37 60.58(19)
OB46 CB17 CB27 CB37 -61.6(2)
OB27 CB27 CB37 OB37 61.3(2)
CB17 CB27 CB37 OB37 -177.68(16)
OB27 CB27 CB37 CB47 -177.79(16)
CB17 CB27 CB37 CB47 -56.7(2)
OB37 CB37 CB47 OB47 -68.34(19)
CB27 CB37 CB47 OB47 172.97(16)
OB37 CB37 CB47 CB57 172.61(14)
CB27 CB37 CB47 CB57 53.9(2)
OB51 CB11 OB47 CB47 116.69(17)
CB21 CB11 OB47 CB47 -122.24(17)
CB37 CB47 OB47 CB11 127.30(17)
CB57 CB47 OB47 CB11 -111.99(18)
OB47 CB47 CB57 OB57 -170.80(15)
CB37 CB47 CB57 OB57 -52.9(2)
OB47 CB47 CB57 CB67 69.65(19)
CB37 CB47 CB57 CB67 -172.42(14)
OB46 CB17 OB57 CB57 59.0(2)
CB27 CB17 OB57 CB57 -61.03(19)
CB67 CB57 OB57 CB17 179.51(16)
CB47 CB57 OB57 CB17 56.6(2)
OB57 CB57 CB67 OB67 -66.3(2)
CB47 CB57 CB67 OB67 55.3(2)
OW7 O66A OW8 O66A -143(9)
OE31 O66B CE31 CE32 81(3)
CE32 CE31 OE31 O66B -109(3)
O2 C1 C2 C3 -172.5
O1 C1 C2 C3 16.2
C1 C2 C3 C4 110.7
C2 C3 C4 C5 167.9
C3 C4 C5 C6 -46.6
C4 C5 C6 C7 115.0
C5 C6 C7 C8 149.6
C6 C7 C8 C9 -20.7
C7 C8 C9 C10 -168.7
C8 C9 C10 C11 -98.4
C9 C10 C11 C12 -151.8
C10 C11 C12 O3 -114.1
C10 C11 C12 O4 63.7
O1 C1 C2 C3 24.4
O2 C1 C2 C3 -157.8
C1 C2 C3 C4 149.8
C2 C3 C4 C5 109.6
C3 C4 C5 C6 -169.3
C4 C5 C6 C7 159.5
C5 C6 C7 C8 -83.8
C6 C7 C8 C9 -113.8
C7 C8 C9 C10 -69.4
C8 C9 C10 C11 -65.4
C9 C10 C11 C12 169.2
C10 C11 C12 O3 -175.4
C10 C11 C12 O4 3.2
