#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102043.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_2102043
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 O4,0.51(C2 H6 O),22.18(H2 O1)'
_chemical_formula_sum            'C97.03 H209.44 O96.69'
_chemical_formula_weight         2923.49
_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                102.903(6)
_cell_angle_beta                 113.122(5)
_cell_angle_gamma                99.708(5)
_cell_formula_units_Z            1
_cell_length_a                   18.220(3)
_cell_length_b                   15.488(3)
_cell_length_c                   15.409(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.3(12)
_computing_cell_refinement       'CRYSTAL LOGIC (Strause, unpublished) '
_computing_data_collection       'CRYSTAL LOGIC (Strause, unpublished)'
_computing_data_reduction        'CRYSTAL LOGIC (Strause, unpublished) '
_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      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  Syntex
_diffrn_measurement_method       'θ-2θ,scan speed 4.5° per min'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0534
_diffrn_reflns_av_sigmaI/netI    .0509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9805
_diffrn_reflns_theta_full        55.02
_diffrn_reflns_theta_max         55.02
_diffrn_reflns_theta_min         2.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   Applied
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1565
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_refine_diff_density_max         .543
_refine_diff_density_min         -.413
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         9795
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0970
_refine_ls_R_factor_gt           .0828
_refine_ls_shift/su_max          .562
_refine_ls_shift/su_mean         .062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1852P)²+2.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2478
_reflns_number_gt                8235
_reflns_number_total             9795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns0001.cif
_cod_data_source_block           RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1852P)^2^+2.7569P] 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^)+(0.1852P)^2^+2.7569P] 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        3735.2(12)
_cod_database_code               2102043
_cod_database_fobs_code          2102043
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 .2608(10) .1923(11) .6302(13) .055(2) Uiso d . 1 . . C
HA11 .2608 .1843 .6915 .072 Uiso calc R 1 . . H
CA21 .3276(10) .1537(11) .6135(12) .057(2) Uiso d . 1 . . C
HA21 .3146 .0879 .6074 .073 Uiso calc R 1 . . H
OA21 .4063(9) .1995(10) .6940(12) .0686(19) Uani d . 1 . . O
HA2A .4280 .2450 .6844 .089 Uiso calc R 1 . . H
CA31 .3259(10) .1631(11) .5151(12) .053(2) Uiso d . 1 . . C
HA31 .3376 .2284 .5191 .070 Uiso calc R 1 . . H
OA31 .3859(9) .1250(10) .4963(12) .0643(17) Uani d . 1 . . O
HA3A .4324 .1530 .5419 .084 Uiso calc R 1 . . H
CA41 .2405(9) .1102(11) .4327(13) .054(2) Uiso d . 1 . . C
HA41 .2304 .0441 .4249 .070 Uiso calc R 1 . . H
OA41 .2382(9) .1259(10) .3425(11) .0576(15) Uiso d . 1 . . O
CA51 .1736(10) .1458(11) .4544(13) .061(2) Uiso d . 1 . . C
HA51 .1786 .2091 .4519 .079 Uiso calc R 1 . . H
OA51 .1828(9) .1438(10) .5511(11) .0629(16) Uiso d . 1 . . O
CA61 .0875(10) .0853(12) .3825(14) .073(3) Uani d . 1 . . C
HA6M .0472 .1122 .3959 .095 Uiso calc R 1 . . H
HA6N .0781 .0821 .3152 .095 Uiso calc R 1 . . H
OA61 .0753(9) -.0057(11) .3896(12) .087(2) Uani d . 1 . . O
HA61 .0437 -.0138 .4148 .113 Uiso calc R 1 . . H
CA12 .2098(9) .0477(11) .2568(12) .053(2) Uiso d . 1 . . C
HA12 .1985 -.0086 .2741 .069 Uiso calc R 1 . . H
CA22 .2783(10) .0485(11) .2238(13) .060(2) Uiso d . 1 . . C
HA22 .2586 -.0058 .1649 .078 Uiso calc R 1 . . H
OA22 .3497(9) .0422(10) .2980(12) .0657(17) Uani d . 1 . . O
HA2B .3656 .0006 .2742 .085 Uiso calc R 1 . . H
CA32 .2928(10) .1350(11) .1931(13) .057(2) Uiso d . 1 . . C
HA32 .3136 .1904 .2511 .074 Uiso calc R 1 . . H
OA32 .3523(9) .1332(11) .1550(12) .0726(19) Uani d . 1 . . O
HA3B .3874 .1837 .1804 .094 Uiso calc R 1 . . H
CA42 .2123(10) .1364(11) .1128(13) .057(2) Uiso d . 1 . . C
HA42 .1953 .0857 .0516 .075 Uiso calc R 1 . . H
OA42 .2269(9) .2228(10) .0954(11) .0552(15) Uiso d . 1 . . O
CA52 .1441(10) .1285(11) .1459(13) .058(2) Uiso d . 1 . . C
HA52 .1546 .1854 .1977 .075 Uiso calc R 1 . . H
OA52 .1358(9) .0502(10) .1800(12) .0640(17) Uiso d . 1 . . O
CA62 .0546(13) .106(2) .052(2) .165(11) Uani d . 1 . . C
HA6A .0546 .1534 .0199 .214 Uiso calc R 1 . . H
HA6B .0424 .0469 .0030 .214 Uiso calc R 1 . . H
OA62 -.0021(11) .1033(13) .0855(15) .121(4) Uani d . 1 . . O
HA62 -.0009 .0637 .1132 .157 Uiso calc R 1 . . H
CA13 .2094(10) .2243(11) -.0028(12) .053(2) Uiso d . 1 . . C
HA13 .1951 .1610 -.0462 .069 Uiso calc R 1 . . H
CA23 .2848(10) .2806(11) .0002(13) .058(2) Uiso d . 1 . . C
HA23 .2718 .2826 -.0673 .075 Uiso calc R 1 . . H
OA23 .3526(9) .2404(10) .0311(12) .0715(19) Uani d . 1 . . O
HA2C .3535 .2209 .0766 .093 Uiso calc R 1 . . H
CA33 .3071(9) .3787(11) .0675(12) .052(2) Uiso d . 1 . . C
HA33 .3186 .3792 .1354 .068 Uiso calc R 1 . . H
OA33 .3789(9) .4344(10) .0674(12) .0618(17) Uani d . 1 . . O
HA3C .3826 .4893 .0887 .080 Uiso calc R 1 . . H
CA43 .2347(9) .4167(11) .0251(12) .0489(19) Uiso d . 1 . . C
HA43 .2270 .4226 -.0397 .064 Uiso calc R 1 . . H
OA43 .2555(8) .5068(10) .0965(11) .0541(14) Uiso d . 1 . . O
CA53 .1566(10) .3560(11) .0158(13) .056(2) Uiso d . 1 . . C
HA53 .1621 .3593 .0824 .073 Uiso calc R 1 . . H
OA53 .1413(9) .2608(10) -.0404(11) .0585(15) Uiso d . 1 . . O
CA63 .0782(10) .3819(12) -.0415(14) .066(3) Uani d . 1 . . C
HA6C .0293 .3364 -.0519 .086 Uiso calc R 1 . . H
HA6D .0797 .4415 -.0030 .086 Uiso calc R 1 . . H
OA63 .0731(9) .3856(11) -.1363(12) .076(2) Uani d . 1 . . O
HA63 .0242 .3741 -.1763 .099 Uiso calc R 1 . . H
CA14 .2438(9) .5815(11) .0588(12) .051(2) Uiso d . 1 . . C
HA14 .2265 .5598 -.0130 .066 Uiso calc R 1 . . H
CA24 .3237(9) .6560(11) .1075(12) .051(2) Uiso d . 1 . . C
HA24 .3155 .7052 .0774 .066 Uiso calc R 1 . . H
OA24 .3868(9) .6214(10) .0909(12) .0587(15) Uani d . 1 . . O
HA2D .4087 .6550 .0683 .076 Uiso calc R 1 . . H
CA34 .3509(9) .6970(11) .2185(12) .053(2) Uiso d . 1 . . C
HA34 .3610 .6493 .2505 .069 Uiso calc R 1 . . H
OA34 .4252(8) .7729(10) .2639(12) .0604(16) Uani d . 1 . . O
HA3D .4139 .8180 .2483 .078 Uiso calc R 1 . . H
CA44 .2804(9) .7303(11) .2298(12) .0464(19) Uiso d . 1 . . C
HA44 .2723 .7802 .2008 .060 Uiso calc R 1 . . H
OA44 .3042(8) .7649(10) .3347(11) .0480(13) Uiso d . 1 . . O
CA54 .2016(10) .6523(11) .1781(13) .055(2) Uiso d . 1 . . C
HA54 .2093 .6037 .2094 .072 Uiso calc R 1 . . H
OA54 .1809(9) .6147(10) .0749(11) .0584(15) Uiso d . 1 . . O
CA64 .1277(10) .6836(13) .1827(14) .081(4) Uani d . 1 . . C
HA6E .0772 .6325 .1442 .105 Uiso calc R 1 . . H
HA6F .1362 .7026 .2512 .105 Uiso calc R 1 . . H
OA64 .1189(10) .7583(12) .1445(13) .102(3) Uani d . 1 . . O
HA64 .1622 .8008 .1759 .132 Uiso calc R 1 . . H
CA15 .3046(9) .8566(11) .3759(12) .0472(19) Uiso d . 1 . . C
HA15 .2988 .8883 .3262 .061 Uiso calc R 1 . . H
CA25 .3876(9) .9054(11) .4651(12) .0454(19) Uiso d . 1 . . C
HA25 .3877 .9689 .4929 .059 Uiso calc R 1 . . H
OA25 .4549(8) .9098(10) .4391(11) .0542(15) Uani d . 1 . . O
HA2E .4542 .8573 .4124 .071 Uiso calc R 1 . . H
CA35 .3967(9) .8583(11) .5429(12) .051(2) Uiso d . 1 . . C
HA35 .3967 .7947 .5159 .066 Uiso calc R 1 . . H
OA35 .4730(9) .9044(10) .6316(11) .0639(17) Uani d . 1 . . O
HA3E .4992 .9483 .6240 .083 Uiso calc R 1 . . H
CA45 .3250(9) .8554(11) .5682(12) .0474(19) Uiso d . 1 . . C
HA45 .3292 .9181 .6044 .062 Uiso calc R 1 . . H
OA45 .3312(8) .7986(10) .6309(11) .0539(14) Uiso d . 1 . . O
CA55 .2411(10) .8151(11) .4751(12) .056(2) Uiso d . 1 . . C
HA55 .2315 .7486 .4467 .073 Uiso calc R 1 . . H
OA55 .2389(9) .8596(10) .4016(11) .0553(15) Uiso d . 1 . . O
CA65 .1687(10) .8315(12) .4976(13) .064(2) Uani d . 1 . . C
HA6G .1172 .8079 .4362 .083 Uiso calc R 1 . . H
HA6H .1632 .7980 .5420 .083 Uiso calc R 1 . . H
OA65 .1819(9) .9285(11) .5431(13) .083(2) Uani d . 1 . . O
HA65 .1378 .9374 .5389 .108 Uiso calc R 1 . . H
CA16 .3260(10) .8331(12) .7218(13) .062(2) Uiso d . 1 . . C
HA16 .3247 .8974 .7316 .080 Uiso calc R 1 . . H
CA26 .4044(10) .8300(11) .8068(13) .058(2) Uiso d . 1 . . C
HA26 .4026 .8560 .8699 .076 Uiso calc R 1 . . H
OA26 .4776(9) .8828(10) .8100(12) .0709(19) Uani d . 1 . . O
HA2F .4648 .9058 .7650 .092 Uiso calc R 1 . . H
CA36 .4040(9) .7296(11) .7936(13) .055(2) Uiso d . 1 . . C
HA36 .4069 .7031 .7314 .072 Uiso calc R 1 . . H
OA36 .4754(9) .7256(10) .8765(12) .0655(17) Uani d . 1 . . O
HA3F .4853 .7666 .9271 .085 Uiso calc R 1 . . H
CA46 .3247(10) .6763(11) .7893(13) .053(2) Uiso d . 1 . . C
HA46 .3229 .6998 .8528 .068 Uiso calc R 1 . . H
OA46 .3231(8) .5812(10) .7699(11) .0508(14) Uiso d . 1 . . O
CA56 .2493(10) .6836(12) .7048(14) .068(3) Uiso d . 1 . . C
HA56 .2491 .6554 .6410 .088 Uiso calc R 1 . . H
OA56 .2547(9) .7818(10) .7195(12) .0678(17) Uiso d . 1 . . O
CA66 .1679(11) .6418(14) .7016(18) .103(5) Uani d . 1 . . C
HA66 .1616 .5753 .6862 .134 Uiso calc R 1 . . H
OA66 .1688(16) .671(2) .796(3) .172(10) Uani d P .69 . . O
HA6I .2108 .7142 .8344 .224 Uiso calc PR .69 . . H
OC66 .0991(16) .652(2) .618(3) .100(10) Uani d P .31 . . O
CA17 .3139(9) .5373(11) .8379(12) .050(2) Uiso d . 1 . . C
HA17 .3192 .5840 .8963 .065 Uiso calc R 1 . . H
CA27 .3839(10) .4914(11) .8703(12) .051(2) Uiso d . 1 . . C
HA27 .3781 .4607 .9174 .067 Uiso calc R 1 . . H
OA27 .4634(8) .5604(10) .9197(11) .0581(16) Uani d . 1 . . O
HA2G .4803 .5740 .9801 .076 Uiso calc R 1 . . H
CA37 .3760(9) .4196(11) .7811(12) .052(2) Uiso d . 1 . . C
HA37 .3813 .4491 .7330 .068 Uiso calc R 1 . . H
OA37 .4413(9) .3760(10) .8128(12) .0674(18) Uani d . 1 . . O
HA3G .4219 .3246 .8135 .088 Uiso calc R 1 . . H
CA47 .2920(9) .3500(11) .7342(12) .050(2) Uiso d . 1 . . C
HA47 .2888 .3156 .7794 .065 Uiso calc R 1 . . H
OA47 .2807(8) .2871(10) .6423(11) .0504(14) Uiso d . 1 . . O
CA57 .2218(9) .3968(11) .7092(12) .052(2) Uiso d . 1 . . C
HA57 .2196 .4223 .6558 .068 Uiso calc R 1 . . H
OA57 .2371(8) .4707(10) .7956(11) .0574(15) Uiso d . 1 . . O
CA67 .1373(10) .3312(11) .6770(14) .067(3) Uani d . 1 . . C
HA6K .0960 .3650 .6651 .087 Uiso calc R 1 . . H
HA6L .1219 .2837 .6149 .087 Uiso calc R 1 . . H
OA67 .1367(9) .2886(11) .7496(12) .084(2) Uani d . 1 . . O
HA67 .1115 .2335 .7220 .109 Uiso calc R 1 . . H
CB11 .7323(10) .3248(11) .8714(12) .055(2) Uiso d . 1 . . C
HB11 .7333 .2641 .8801 .071 Uiso calc R 1 . . H
CB21 .6649(10) .3560(11) .8953(12) .053(2) Uiso d . 1 . . C
HB21 .6780 .3602 .9645 .069 Uiso calc R 1 . . H
OB21 .5866(9) .2914(10) .8325(12) .0655(18) Uani d . 1 . . O
HB2A .5827 .2720 .7764 .085 Uiso calc R 1 . . H
CB31 .6657(9) .4517(11) .8843(12) .051(2) Uiso d . 1 . . C
HB31 .6528 .4491 .8156 .066 Uiso calc R 1 . . H
OB31 .6060(8) .4841(10) .9110(11) .0590(16) Uani d . 1 . . O
HB3A .6120 .4774 .9645 .077 Uiso calc R 1 . . H
CB41 .7512(9) .5170(11) .9548(12) .0473(19) Uiso d . 1 . . C
HB41 .7616 .5234 1.0237 .062 Uiso calc R 1 . . H
OB41 .7520(8) .6049(10) .9387(11) .0516(14) Uiso d . 1 . . O
CB51 .8183(10) .4820(11) .9348(13) .055(2) Uiso d . 1 . . C
HB51 .8119 .4846 .8693 .071 Uiso calc R 1 . . H
OB51 .8107(8) .3887(10) .9347(11) .0593(15) Uiso d . 1 . . O
CB61 .9038(10) .5374(12) 1.0106(14) .072(3) Uani d . 1 . . C
HB6C .9438 .5144 .9923 .093 Uiso calc R 1 . . H
HB6D .9117 .6012 1.0117 .093 Uiso calc R 1 . . H
OB61 .9189(9) .5333(11) 1.1078(12) .085(2) Uani d . 1 . . O
HB61 .9180 .4805 1.1089 .111 Uiso calc R 1 . . H
CB12 .7812(9) .6845(11) 1.0232(12) .050(2) Uiso d . 1 . . C
HB12 .7925 .6653 1.0826 .065 Uiso calc R 1 . . H
CB22 .7137(10) .7331(11) 1.0080(13) .057(2) Uiso d . 1 . . C
HB22 .7338 .7868 1.0675 .074 Uiso calc R 1 . . H
OB22 .6403(9) .6742(10) .9983(12) .0643(17) Uani d . 1 . . O
HB2B .6270 .6997 1.0401 .084 Uiso calc R 1 . . H
CB32 .6993(9) .7683(11) .9197(12) .053(2) Uiso d . 1 . . C
HB32 .6792 .7158 .8590 .069 Uiso calc R 1 . . H
OB32 .6390(9) .8178(10) .9088(12) .0706(19) Uani d . 1 . . O
HB3B .5947 .7864 .8610 .092 Uiso calc R 1 . . H
CB42 .7788(10) .8301(11) .9373(13) .055(2) Uiso d . 1 . . C
HB42 .7966 .8861 .9937 .072 Uiso calc R 1 . . H
OB42 .7664(8) .8536(10) .8487(11) .0528(14) Uiso d . 1 . . O
CB52 .8465(10) .7791(11) .9569(13) .060(2) Uiso d . 1 . . C
HB52 .8303 .7276 .8966 .078 Uiso calc R 1 . . H
OB52 .8545(8) .7435(10) 1.0360(11) .0568(15) Uiso d . 1 . . O
CB62 .9304(10) .8416(13) .9842(15) .087(4) Uani d . 1 . . C
HB6E .9713 .8072 .9961 .113 Uiso calc R 1 . . H
HB6F .9277 .8645 .9296 .113 Uiso calc R 1 . . H
OB62 .9547(9) .9168(11) 1.0709(14) .119(4) Uani d . 1 . . O
HB62 .9956 .9557 1.0793 .155 Uiso calc R 1 . . H
CB13 .7876(10) .9488(11) .8575(13) .053(2) Uiso d . 1 . . C
HB13 .8019 .9865 .9251 .068 Uiso calc R 1 . . H
CB23 .7114(10) .9661(11) .7832(13) .055(2) Uiso d . 1 . . C
HB23 .7254 1.0313 .7872 .071 Uiso calc R 1 . . H
OB23 .6435(9) .9478(10) .8088(12) .0652(17) Uani d . 1 . . O
HB2C .5993 .9376 .7597 .085 Uiso calc R 1 . . H
CB33 .6887(9) .9069(11) .6783(12) .052(2) Uiso d . 1 . . C
HB33 .6744 .8413 .6727 .068 Uiso calc R 1 . . H
OB33 .6190(8) .9263(10) .6092(11) .0592(16) Uani d . 1 . . O
HB3C .5788 .8801 .5816 .077 Uiso calc R 1 . . H
CB43 .7628(9) .9306(11) .6581(12) .0466(19) Uiso d . 1 . . C
HB43 .7727 .9940 .6557 .061 Uiso calc R 1 . . H
OB43 .7406(9) .8669(10) .5618(11) .0579(15) Uiso d . 1 . . O
CB53 .8403(10) .9211(11) .7367(13) .058(2) Uiso d . 1 . . C
HB53 .8342 .8557 .7307 .075 Uiso calc R 1 . . H
OB53 .8547(9) .9723(10) .8359(11) .0581(15) Uiso d . 1 . . O
CB63 .9191(10) .9618(12) .7289(14) .068(3) Uani d . 1 . . C
HB6G .9674 .9586 .7837 .088 Uiso calc R 1 . . H
HB6H .9168 .9257 .6672 .088 Uiso calc R 1 . . H
OB63 .9269(9) 1.0536(10) .7313(13) .086(2) Uani d . 1 . . O
HB63 .9755 1.0796 .7469 .112 Uiso calc R 1 . . H
CB14 .7539(10) .9021(11) .4904(13) .059(2) Uiso d . 1 . . C
HB14 .7715 .9698 .5161 .077 Uiso calc R 1 . . H
CB24 .6718(10) .8700(11) .3969(13) .056(2) Uiso d . 1 . . C
HB24 .6802 .8971 .3486 .073 Uiso calc R 1 . . H
OB24 .6102(9) .9016(10) .4170(11) .0566(15) Uani d . 1 . . O
HB2D .6052 .8837 .4612 .074 Uiso calc R 1 . . H
CB34 .6453(10) .7664(11) .3515(13) .054(2) Uiso d . 1 . . C
HB34 .6361 .7376 .3983 .071 Uiso calc R 1 . . H
OB34 .5709(9) .7364(10) .2609(11) .0630(17) Uani d . 1 . . O
HB3D .5659 .7792 .2378 .082 Uiso calc R 1 . . H
CB44 .7162(9) .7394(11) .3329(12) .051(2) Uiso d . 1 . . C
HB44 .7239 .7656 .2837 .066 Uiso calc R 1 . . H
OB44 .6930(8) .6399(10) .2949(11) .0513(14) Uiso d . 1 . . O
CB54 .7951(10) .7729(11) .4269(13) .062(2) Uiso d . 1 . . C
HB54 .7878 .7432 .4740 .080 Uiso calc R 1 . . H
OB54 .8162(9) .8718(10) .4701(12) .0670(17) Uiso d . 1 . . O
CB64 .8687(11) .7546(14) .4129(16) .095(4) Uani d . 1 . . C
HB6I .9189 .7852 .4749 .123 Uiso calc R 1 . . H
HB6J .8624 .6887 .3958 .123 Uiso calc R 1 . . H
OB64 .8767(12) .7857(13) .3389(17) .137(5) Uani d . 1 . . O
HB64 .8899 .7480 .3055 .178 Uiso calc R 1 . . H
CB15 .6911(9) .6000(11) .2006(12) .050(2) Uiso d . 1 . . C
HB15 .6967 .6479 .1696 .065 Uiso calc R 1 . . H
CB25 .6085(9) .5267(11) .1350(12) .050(2) Uiso d . 1 . . C
HB25 .6072 .4988 .0705 .065 Uiso calc R 1 . . H
OB25 .5416(9) .5695(10) .1190(11) .0585(15) Uani d . 1 . . O
HB2E .5502 .6058 .1720 .076 Uiso calc R 1 . . H
CB35 .5982(9) .4528(11) .1803(12) .049(2) Uiso d . 1 . . C
HB35 .5982 .4798 .2442 .064 Uiso calc R 1 . . H
OB35 .5228(9) .3823(10) .1171(12) .0677(18) Uani d . 1 . . O
HB3E .5113 .3512 .1491 .088 Uiso calc R 1 . . H
CB45 .6712(9) .4111(11) .1979(12) .049(2) Uiso d . 1 . . C
HB45 .6671 .3771 .1335 .064 Uiso calc R 1 . . H
OB45 .6639(9) .3484(10) .2510(11) .0546(14) Uiso d . 1 . . O
CB55 .7537(10) .4858(11) .2562(13) .057(2) Uiso d . 1 . . C
HB55 .7620 .5122 .3245 .074 Uiso calc R 1 . . H
OB55 .7567(8) .5583(10) .2127(11) .0521(14) Uiso d . 1 . . O
CB65 .8266(10) .4485(12) .2591(14) .071(3) Uani d . 1 . . C
HB6K .8777 .4990 .2942 .092 Uiso calc R 1 . . H
HB6L .8316 .4044 .2955 .092 Uiso calc R 1 . . H
OB65 .8157(10) .4045(11) .1611(13) .093(3) Uani d . 1 . . O
HB65 .8443 .4395 .1462 .121 Uiso calc R 1 . . H
CB16 .6692(10) .2593(11) .2160(13) .062(2) Uiso d . 1 . . C
HB16 .6699 .2503 .1514 .081 Uiso calc R 1 . . H
CB26 .5926(10) .1906(12) .2032(13) .064(3) Uiso d . 1 . . C
HB26 .5956 .1281 .1772 .084 Uiso calc R 1 . . H
OB26 .5183(9) .2022(10) .1313(12) .077(2) Uani d . 1 . . O
HB2F .5150 .2544 .1515 .101 Uiso calc R 1 . . H
CB36 .5910(10) .2001(11) .3001(13) .056(2) Uiso d . 1 . . C
HB36 .5872 .2618 .3272 .073 Uiso calc R 1 . . H
OB36 .5188(9) .1301(10) .2855(12) .0722(19) Uani d . 1 . . O
HB3F .5131 .1404 .3367 .094 Uiso calc R 1 . . H
CB46 .6703(9) .1866(11) .3713(12) .056(2) Uiso d . 1 . . C
HB46 .6723 .1234 .3469 .073 Uiso calc R 1 . . H
OB46 .6722(8) .2033(10) .4668(11) .0523(14) Uiso d . 1 . . O
CB56 .7461(10) .2559(12) .3807(13) .066(3) Uiso d . 1 . . C
HB56 .7474 .3191 .4116 .086 Uiso calc R 1 . . H
OB56 .7409(9) .2456(10) .2824(12) .0725(19) Uiso d . 1 . . O
CB66 .8285(12) .2373(18) .4409(17) .111(6) Uani d . 1 . . C
HB66 .8339 .2454 .5083 .144 Uiso calc R 1 . . H
OB66 .898(2) .301(3) .450(3) .136(12) Uani d P .38 . . O
HB6Aa .9048 .3520 .4861 .177 Uiso calc PR .38 . . H
OD66 .8251(14) .145(2) .401(2) .130(7) Uani d P .62 . . O
CB17 .6802(9) .1326(11) .5117(12) .050(2) Uiso d . 1 . . C
HB17 .6752 .0761 .4632 .064 Uiso calc R 1 . . H
CB27 .6089(9) .1149(11) .5388(12) .0461(19) Uiso d . 1 . . C
HB27 .6136 .0656 .5693 .060 Uiso calc R 1 . . H
OB27 .5306(8) .0851(10) .4546(11) .0585(15) Uani d . 1 . . O
HB2G .5345 .1055 .4114 .076 Uiso calc R 1 . . H
CB37 .6177(9) .2021(11) .6167(12) .051(2) Uiso d . 1 . . C
HB37 .6138 .2525 .5879 .067 Uiso calc R 1 . . H
OB37 .5514(9) .1840(10) .6437(12) .0657(17) Uani d . 1 . . O
HB3G .5672 .2150 .7018 .085 Uiso calc R 1 . . H
CB47 .7010(9) .2283(11) .7045(12) .0478(19) Uiso d . 1 . . C
HB47 .7034 .1820 .7390 .062 Uiso calc R 1 . . H
OB47 .7112(9) .3177(10) .7705(11) .0506(14) Uiso d . 1 . . O
CB57 .7716(9) .2388(11) .6733(12) .053(2) Uiso d . 1 . . C
HB57 .7741 .2919 .6490 .068 Uiso calc R 1 . . H
OB57 .7564(8) .1569(10) .5953(11) .0531(14) Uiso d . 1 . . O
CB67 .8564(10) .2525(12) .7596(13) .067(3) Uani d . 1 . . C
HB6Ab .8979 .2544 .7350 .087 Uiso calc R 1 . . H
HB6B .8717 .3117 .8096 .087 Uiso calc R 1 . . H
OB67 .8575(9) .1826(10) .8047(12) .0712(19) Uani d . 1 . . O
HB67 .8097 .1512 .7852 .093 Uiso calc R 1 . . H
O21A .4771(13) .0740(12) .7586(15) .138(6) Uani d P .79 A 1 O
O22A .394(2) .9195(18) .185(3) .224(12) Uani d P .83 B 1 O
O23A .3492(18) .109(3) .862(2) .243(13) Uani d P .87 C 1 O
O24A .4615(18) .7725(15) .0565(17) .180(9) Uani d P .85 D 1 O
O26A .558(3) 1.000(3) -.002(3) .44(4) Uani d P .87 E 1 O
O61A 1.0354(9) .8538(11) .2245(12) .081(2) Uani d P .97 F 1 O
O63A .0555(17) .5444(18) .824(2) .178(9) Uani d P .73 G 1 O
O64A .084(4) .728(4) .951(3) .36(4) Uani d P .62 H 1 O
O65A .1781(16) 1.0010(16) .7187(18) .178(7) Uani d P .97 . . O
O66Aa .301(9) .856(6) .986(6) .37(7) Uani d P .37 I 3 O
O66Ab .0447(19) .613(2) .398(3) .311(19) Uani d . 1 J 2 O
O66Ac 1.063(2) .816(3) .683(4) .178(14) Uani d P .46 K 5 O
O67A .0639(11) .1030(11) .6947(16) .123(4) Uani d P .94 . . O
O21B .5062(14) .2518(14) .9386(14) .162(7) Uani d P .93 L 1 O
O22B .596(3) .796(3) .109(3) .252(19) Uani d P .72 M 1 O
O23B .6403(15) .1096(17) .924(2) .240(13) Uani d P .96 N 2 O
O24B .5463(17) .9487(15) .244(2) .149(9) Uani d P .61 O 1 O
O26B .414(2) .020(2) .018(2) .211(13) Uani d P .66 P 1 O
O61B .9991(14) .3965(16) .1347(18) .155(6) Uani d P .83 . . O
O64B .9637(9) .6951(11) .2572(13) .095(3) Uani d . 1 Q 1 O
O65B .7914(12) .2215(13) .0794(15) .122(4) Uani d P .85 . . O
O66Ba .955(5) .485(7) .551(11) .65(15) Uani d P .43 R 1 O
O66Bb .909(6) .205(8) .272(6) .42(7) Uani d P .52 S 2 O
O67B .9016(11) .2116(13) .0015(13) .110(3) Uani d P .92 . . O
OW3 .928(3) 1.084(4) .532(4) .30(2) Uani d P .72 T 3 O
OW5 .098(3) .897(4) .928(6) .26(3) Uani d P .46 U 2 O
OW7 .035(8) .404(9) .453(12) .65(10) Uani d P .63 . . O
OW9 .927(3) .959(4) .394(6) .19(2) Uani d P .36 . . O
OW10 .984(3) .993(3) .493(3) .28(3) Uani d P .63 . . O
OW11 .821(7) 1.059(9) .296(11) .54(7) Uiso d P .69 . . O
OE11 .799(7) .086(7) .180(8) .35(4) Uiso d P .51 . 1 O
CE11 .857(4) .948(4) .227(5) .175(18) Uiso d P .51 . 1 C
CE21 .873(7) 1.026(8) .182(8) .27(4) Uiso d P .51 . 1 C
O1a .2055 .3542 .3711 .295 Uiso d PD .50 V 1 O
O2a .1783 .4525 .2817 .287 Uiso d PD .50 V 1 O
C1a .2293 .4089 .3282 .309 Uiso d PD .50 V 1 C
C2a .3171 .4703 .3597 .307 Uiso d PD .50 V 1 C
H21a .3257 .5304 .4041 .400 Uiso calc PR .50 V 1 H
H22a .3208 .4794 .3011 .400 Uiso calc PR .50 V 1 H
C3a .3874 .4282 .4128 .333 Uiso d PD .50 V 1 C
H31a .3682 .3833 .4398 .432 Uiso calc PR .50 V 1 H
H32a .4359 .4760 .4661 .432 Uiso calc PR .50 V 1 H
C4a .4072 .3810 .3263 .288 Uiso d PD .50 V 1 C
H41a .3622 .3253 .2818 .375 Uiso calc PR .50 V 1 H
H42a .4100 .4226 .2883 .375 Uiso calc PR .50 V 1 H
C5a .4849 .3571 .3626 .257 Uiso d PD .50 V 1 C
H51a .5020 .3425 .3102 .334 Uiso calc PR .50 V 1 H
H52a .4785 .3038 .3850 .334 Uiso calc PR .50 V 1 H
C6a .5494 .4409 .4488 .292 Uiso d PD .50 V 1 C
H61a .5235 .4896 .4593 .380 Uiso calc PR .50 V 1 H
H62a .5937 .4640 .4328 .380 Uiso calc PR .50 V 1 H
C7a .5869 .4145 .5469 .269 Uiso d PD .50 V 1 C
H71a .5847 .3496 .5299 .350 Uiso calc PR .50 V 1 H
H72a .5538 .4241 .5826 .350 Uiso calc PR .50 V 1 H
C8a .6815 .4760 .6169 .298 Uiso d PD .50 V 1 C
H81a .7145 .4362 .6420 .387 Uiso calc PR .50 V 1 H
H82a .6835 .5207 .6736 .387 Uiso calc PR .50 V 1 H
C9a .7234 .5308 .5619 .278 Uiso d PD .50 V 1 C
H91a .7056 .5858 .5559 .362 Uiso calc PR .50 V 1 H
H92a .7117 .4915 .4967 .362 Uiso calc PR .50 V 1 H
C10a .8209 .5562 .6413 .344 Uiso d PD .50 V 1 C
H101a .8277 .5258 .6915 .447 Uiso calc PR .50 V 1 H
H102a .8544 .5392 .6082 .447 Uiso calc PR .50 V 1 H
C11a .8436 .6618 .6869 .281 Uiso d PD .50 V 1 C
H111a .8336 .6744 .7453 .365 Uiso calc PR .50 V 1 H
H112a .8053 .6842 .6392 .365 Uiso calc PR .50 V 1 H
C12a .9356 .7213 .7190 .276 Uiso d PD .50 V 1 C
O3a .9842 .7692 .8079 .261 Uiso d PD .50 V 1 O
O4a .9836 .7220 .6702 .301 Uiso d PD .50 V 1 O
O1b .1702 .5433 .3770 .278 Uiso d PD .50 W 2 O
O2b .1588 .4108 .2635 .276 Uiso d PD .50 W 2 O
C1b .1989 .4816 .3446 .291 Uiso d PD .50 W 2 C
C2b .2894 .4754 .3986 .260 Uiso d PD .50 W 2 C
H21b .2879 .4114 .3933 .338 Uiso calc PR .50 W 2 H
H22b .3217 .4965 .3663 .338 Uiso calc PR .50 W 2 H
C3b .3293 .5313 .5033 .285 Uiso d PD .50 W 2 C
H31b .2889 .5270 .5296 .370 Uiso calc PR .50 W 2 H
H32b .3498 .5955 .5097 .370 Uiso calc PR .50 W 2 H
C4b .4018 .4981 .5631 .305 Uiso d PD .50 W 2 C
H41b .4059 .4453 .5194 .397 Uiso calc PR .50 W 2 H
H42b .3920 .4790 .6143 .397 Uiso calc PR .50 W 2 H
C5b .4852 .5782 .6123 .271 Uiso d PD .50 W 2 C
H51b .4866 .6295 .6630 .353 Uiso calc PR .50 W 2 H
H52b .4970 .6004 .5637 .353 Uiso calc PR .50 W 2 H
C6b .5442 .5193 .6581 .296 Uiso d PD .50 W 2 C
H61b .5521 .5239 .7252 .385 Uiso calc PR .50 W 2 H
H62b .5216 .4548 .6173 .385 Uiso calc PR .50 W 2 H
C7b .6283 .5645 .6582 .291 Uiso d PD .50 W 2 C
H71b .6347 .6304 .6733 .378 Uiso calc PR .50 W 2 H
H72b .6727 .5566 .7139 .378 Uiso calc PR .50 W 2 H
C8b .6461 .5342 .5660 .291 Uiso d PD .50 W 2 C
H81b .6624 .5870 .5467 .378 Uiso calc PR .50 W 2 H
H82b .5975 .4893 .5097 .378 Uiso calc PR .50 W 2 H
C9b .7213 .4892 .6045 .292 Uiso d PD .50 W 2 C
H91b .7075 .4447 .6350 .379 Uiso calc PR .50 W 2 H
H92b .7285 .4567 .5481 .379 Uiso calc PR .50 W 2 H
C10b .8028 .5626 .6798 .299 Uiso d PD .50 W 2 C
H101b .8456 .5340 .7096 .389 Uiso calc PR .50 W 2 H
H102b .7950 .6018 .7322 .389 Uiso calc PR .50 W 2 H
C11b .8272 .6199 .6186 .321 Uiso d PD .50 W 2 C
H111b .7804 .6371 .5763 .417 Uiso calc PR .50 W 2 H
H112b .8496 .5867 .5784 .417 Uiso calc PR .50 W 2 H
C12b .8970 .7077 .7074 .295 Uiso d PD .50 W 2 C
O3b .9298 .7657 .6781 .321 Uiso d PD .50 W 2 O
O4b .9266 .7114 .8001 .261 Uiso d PD .50 W 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 .0181 .0091 '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 .0492 .0322 '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
OA51 CA11 OA47 . 112.2(7)
OA51 CA11 CA21 . 109.8(8)
OA47 CA11 CA21 . 108.9(8)
OA21 CA21 CA11 . 110.7(8)
OA21 CA21 CA31 . 111.3(8)
CA11 CA21 CA31 . 108.7(8)
OA31 CA31 CA41 . 109.3(7)
OA31 CA31 CA21 . 109.8(8)
CA41 CA31 CA21 . 107.8(8)
OA41 CA41 CA31 . 106.9(7)
OA41 CA41 CA51 . 109.2(7)
CA31 CA41 CA51 . 110.5(8)
CA12 OA41 CA41 . 118.1(7)
OA51 CA51 CA61 . 105.3(8)
OA51 CA51 CA41 . 110.2(8)
CA61 CA51 CA41 . 111.9(9)
CA11 OA51 CA51 . 115.5(7)
OA61 CA61 CA51 . 111.6(9)
OA52 CA12 OA41 . 110.2(7)
OA52 CA12 CA22 . 110.9(8)
OA41 CA12 CA22 . 108.3(7)
OA22 CA22 CA12 . 110.6(8)
OA22 CA22 CA32 . 113.4(8)
CA12 CA22 CA32 . 108.6(8)
OA32 CA32 CA42 . 108.8(8)
OA32 CA32 CA22 . 109.2(8)
CA42 CA32 CA22 . 109.8(8)
OA42 CA42 CA32 . 107.5(8)
OA42 CA42 CA52 . 108.7(8)
CA32 CA42 CA52 . 110.9(8)
CA13 OA42 CA42 . 119.5(7)
OA52 CA52 CA42 . 111.3(8)
OA52 CA52 CA62 . 103.4(9)
CA42 CA52 CA62 . 110.1(9)
CA12 OA52 CA52 . 114.9(7)
OA62 CA62 CA52 . 107.4(15)
OA53 CA13 OA42 . 110.4(7)
OA53 CA13 CA23 . 110.8(8)
OA42 CA13 CA23 . 108.6(8)
OA23 CA23 CA13 . 111.3(8)
OA23 CA23 CA33 . 112.0(8)
CA13 CA23 CA33 . 109.1(8)
OA33 CA33 CA43 . 108.6(7)
OA33 CA33 CA23 . 109.0(7)
CA43 CA33 CA23 . 107.9(8)
OA43 CA43 CA53 . 108.7(7)
OA43 CA43 CA33 . 105.9(7)
CA53 CA43 CA33 . 110.5(8)
CA14 OA43 CA43 . 117.3(7)
OA53 CA53 CA43 . 111.0(7)
OA53 CA53 CA63 . 104.7(8)
CA43 CA53 CA63 . 113.2(8)
CA13 OA53 CA53 . 114.0(7)
OA63 CA63 CA53 . 110.0(8)
OA54 CA14 OA43 . 110.4(7)
OA54 CA14 CA24 . 110.8(7)
OA43 CA14 CA24 . 109.3(7)
OA24 CA24 CA14 . 110.2(7)
OA24 CA24 CA34 . 110.6(7)
CA14 CA24 CA34 . 111.2(7)
OA34 CA34 CA44 . 109.9(7)
OA34 CA34 CA24 . 110.8(7)
CA44 CA34 CA24 . 107.3(7)
OA44 CA44 CA54 . 110.6(7)
OA44 CA44 CA34 . 107.5(7)
CA54 CA44 CA34 . 110.1(7)
CA15 OA44 CA44 . 118.8(6)
OA54 CA54 CA44 . 110.3(7)
OA54 CA54 CA64 . 107.0(8)
CA44 CA54 CA64 . 112.0(8)
CA14 OA54 CA54 . 113.5(7)
OA64 CA64 CA54 . 110.3(10)
OA55 CA15 OA44 . 112.5(7)
OA55 CA15 CA25 . 111.1(7)
OA44 CA15 CA25 . 108.3(7)
OA25 CA25 CA15 . 111.9(7)
OA25 CA25 CA35 . 112.2(7)
CA15 CA25 CA35 . 108.8(7)
OA35 CA35 CA45 . 109.3(7)
OA35 CA35 CA25 . 111.4(7)
CA45 CA35 CA25 . 110.4(7)
OA45 CA45 CA35 . 107.4(7)
OA45 CA45 CA55 . 109.4(7)
CA35 CA45 CA55 . 111.9(7)
CA16 OA45 CA45 . 118.7(7)
OA55 CA55 CA45 . 110.9(7)
OA55 CA55 CA65 . 105.2(8)
CA45 CA55 CA65 . 112.1(8)
CA15 OA55 CA55 . 113.4(7)
OA65 CA65 CA55 . 111.3(8)
OA56 CA16 OA45 . 111.3(8)
OA56 CA16 CA26 . 111.0(8)
OA45 CA16 CA26 . 107.8(8)
OA26 CA26 CA36 . 111.1(8)
OA26 CA26 CA16 . 111.4(8)
CA36 CA26 CA16 . 108.6(8)
OA36 CA36 CA46 . 110.2(8)
OA36 CA36 CA26 . 109.0(8)
CA46 CA36 CA26 . 109.1(8)
OA46 CA46 CA36 . 108.1(7)
OA46 CA46 CA56 . 108.0(7)
CA36 CA46 CA56 . 110.4(8)
CA17 OA46 CA46 . 117.7(7)
OA56 CA56 CA66 . 105.0(10)
OA56 CA56 CA46 . 108.3(8)
CA66 CA56 CA46 . 114.4(10)
CA16 OA56 CA56 . 114.0(8)
OA66 CA66 OC66 . 116(2)
OA66 CA66 CA56 . 111.9(16)
OC66 CA66 CA56 . 110.6(15)
OA57 CA17 OA46 . 112.0(7)
OA57 CA17 CA27 . 109.4(7)
OA46 CA17 CA27 . 108.0(7)
OA27 CA27 CA37 . 111.9(7)
OA27 CA27 CA17 . 109.8(7)
CA37 CA27 CA17 . 109.4(7)
OA37 CA37 CA27 . 108.8(7)
OA37 CA37 CA47 . 110.8(7)
CA27 CA37 CA47 . 108.7(8)
OA47 CA47 CA37 . 108.6(7)
OA47 CA47 CA57 . 107.9(7)
CA37 CA47 CA57 . 111.4(7)
CA11 OA47 CA47 . 117.5(7)
OA57 CA57 CA67 . 106.5(8)
OA57 CA57 CA47 . 110.3(7)
CA67 CA57 CA47 . 112.8(8)
CA17 OA57 CA57 . 114.8(7)
OA67 CA67 CA57 . 112.2(9)
OB51 CB11 OB47 . 110.4(7)
OB51 CB11 CB21 . 110.4(7)
OB47 CB11 CB21 . 107.7(7)
OB21 CB21 CB31 . 111.5(8)
OB21 CB21 CB11 . 110.3(8)
CB31 CB21 CB11 . 108.8(7)
OB31 CB31 CB41 . 108.6(7)
OB31 CB31 CB21 . 109.7(7)
CB41 CB31 CB21 . 108.2(7)
OB41 CB41 CB31 . 107.2(7)
OB41 CB41 CB51 . 109.7(7)
CB31 CB41 CB51 . 111.0(7)
CB12 OB41 CB41 . 117.9(7)
OB51 CB51 CB61 . 106.9(8)
OB51 CB51 CB41 . 111.1(7)
CB61 CB51 CB41 . 112.7(8)
CB11 OB51 CB51 . 116.4(7)
OB61 CB61 CB51 . 111.8(9)
OB52 CB12 OB41 . 110.3(7)
OB52 CB12 CB22 . 110.7(7)
OB41 CB12 CB22 . 108.4(7)
OB22 CB22 CB12 . 110.6(8)
OB22 CB22 CB32 . 113.2(8)
CB12 CB22 CB32 . 109.6(8)
OB32 CB32 CB42 . 109.7(7)
OB32 CB32 CB22 . 109.4(8)
CB42 CB32 CB22 . 109.2(8)
OB42 CB42 CB32 . 108.4(8)
OB42 CB42 CB52 . 107.4(7)
CB32 CB42 CB52 . 110.1(8)
CB13 OB42 CB42 . 118.0(7)
OB52 CB52 CB62 . 107.7(9)
OB52 CB52 CB42 . 110.5(8)
CB62 CB52 CB42 . 112.1(9)
CB12 OB52 CB52 . 115.2(7)
OB62 CB62 CB52 . 109.7(11)
OB53 CB13 OB42 . 111.2(7)
OB53 CB13 CB23 . 109.4(7)
OB42 CB13 CB23 . 107.4(7)
OB23 CB23 CB13 . 109.7(7)
OB23 CB23 CB33 . 111.9(8)
CB13 CB23 CB33 . 109.6(8)
OB33 CB33 CB43 . 110.2(7)
OB33 CB33 CB23 . 109.0(7)
CB43 CB33 CB23 . 108.2(7)
OB43 CB43 CB33 . 105.8(7)
OB43 CB43 CB53 . 110.6(7)
CB33 CB43 CB53 . 111.8(7)
CB14 OB43 CB43 . 118.7(7)
OB53 CB53 CB43 . 111.0(7)
OB53 CB53 CB63 . 104.9(8)
CB43 CB53 CB63 . 112.5(8)
CB13 OB53 CB53 . 114.5(7)
OB63 CB63 CB53 . 110.7(8)
OB43 CB14 OB54 . 111.1(8)
OB43 CB14 CB24 . 107.7(8)
OB54 CB14 CB24 . 110.9(8)
OB24 CB24 CB34 . 111.7(8)
OB24 CB24 CB14 . 110.8(8)
CB34 CB24 CB14 . 110.7(8)
OB34 CB34 CB24 . 110.9(8)
OB34 CB34 CB44 . 110.3(8)
CB24 CB34 CB44 . 107.5(8)
OB44 CB44 CB54 . 109.2(7)
OB44 CB44 CB34 . 107.6(7)
CB54 CB44 CB34 . 110.8(8)
CB15 OB44 CB44 . 116.9(7)
OB54 CB54 CB44 . 110.2(8)
OB54 CB54 CB64 . 105.9(9)
CB44 CB54 CB64 . 113.7(9)
CB14 OB54 CB54 . 113.9(8)
OB64 CB64 CB54 . 111.7(12)
OB55 CB15 OB44 . 110.4(7)
OB55 CB15 CB25 . 109.1(7)
OB44 CB15 CB25 . 108.3(7)
OB25 CB25 CB35 . 110.8(7)
OB25 CB25 CB15 . 109.3(7)
CB35 CB25 CB15 . 110.9(7)
OB35 CB35 CB25 . 111.0(7)
OB35 CB35 CB45 . 109.2(7)
CB25 CB35 CB45 . 108.9(7)
OB45 CB45 CB55 . 110.9(7)
OB45 CB45 CB35 . 107.0(7)
CB55 CB45 CB35 . 111.0(7)
CB16 OB45 CB45 . 118.3(7)
OB55 CB55 CB45 . 111.9(7)
OB55 CB55 CB65 . 106.0(8)
CB45 CB55 CB65 . 112.0(8)
CB15 OB55 CB55 . 114.3(7)
OB65 CB65 CB55 . 111.5(9)
OB56 CB16 OB45 . 111.2(8)
OB56 CB16 CB26 . 109.9(9)
OB45 CB16 CB26 . 108.0(8)
OB26 CB26 CB36 . 111.9(9)
OB26 CB26 CB16 . 109.9(8)
CB36 CB26 CB16 . 110.7(9)
OB36 CB36 CB26 . 109.1(8)
OB36 CB36 CB46 . 109.9(8)
CB26 CB36 CB46 . 109.0(8)
OB46 CB46 CB36 . 109.2(8)
OB46 CB46 CB56 . 108.4(8)
CB36 CB46 CB56 . 109.7(8)
CB17 OB46 CB46 . 118.6(7)
OB56 CB56 CB46 . 109.1(8)
OB56 CB56 CB66 . 105.7(10)
CB46 CB56 CB66 . 112.2(10)
CB16 OB56 CB56 . 114.2(8)
OD66 CB66 OB66 . 113(2)
OD66 CB66 CB56 . 110.2(15)
OB66 CB66 CB56 . 113(2)
OB57 CB17 OB46 . 111.9(7)
OB57 CB17 CB27 . 110.8(7)
OB46 CB17 CB27 . 107.3(7)
OB27 CB27 CB17 . 112.2(7)
OB27 CB27 CB37 . 111.9(7)
CB17 CB27 CB37 . 109.1(7)
OB37 CB37 CB47 . 111.6(7)
OB37 CB37 CB27 . 108.8(7)
CB47 CB37 CB27 . 109.0(7)
OB47 CB47 CB37 . 107.1(7)
OB47 CB47 CB57 . 108.2(7)
CB37 CB47 CB57 . 111.3(7)
CB11 OB47 CB47 . 117.0(7)
OB57 CB57 CB67 . 107.1(7)
OB57 CB57 CB47 . 110.1(7)
CB67 CB57 CB47 . 112.2(8)
CB17 OB57 CB57 . 114.7(6)
OB67 CB67 CB57 . 113.6(8)
CE21 CE11 OW11 . 75(6)
OE11 CE21 CE11 1_565 107(10)
O1 C1 O2 . 119.4
O1 C1 C2 . 129.0
O2 C1 C2 . 104.8
C1 C2 C3 . 112.9
C2 C3 C4 . 102.7
C5 C4 C3 . 112.6
C4 C5 C6 . 106.9
C5 C6 C7 . 110.5
C6 C7 C8 . 110.7
C7 C8 C9 . 114.2
C8 C9 C10 . 99.0
C11 C10 C9 . 102.0
C10 C11 C12 . 118.1
O3 C12 O4 . 105.1
O3 C12 C11 . 122.0
O4 C12 C11 . 132.0
O1 C1 O2 . 127.1
O1 C1 C2 . 125.1
O2 C1 C2 . 107.8
C3 C2 C1 . 111.2
C2 C3 C4 . 110.5
C3 C4 C5 . 109.7
C4 C5 C6 . 96.1
C7 C6 C5 . 103.5
C8 C7 C6 . 122.6
C7 C8 C9 . 103.9
C10 C9 C8 . 111.6
C9 C10 C11 . 105.1
C10 C11 C12 . 100.0
O3 C12 O4 . 122.6
O3 C12 C11 . 113.5
O4 C12 C11 . 122.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
CA11 OA51 . 1.394(12)
CA11 OA47 . 1.402(11)
CA11 CA21 . 1.527(13)
CA21 OA21 . 1.402(12)
CA21 CA31 . 1.544(13)
CA31 OA31 . 1.421(11)
CA31 CA41 . 1.503(13)
CA41 OA41 . 1.450(12)
CA41 CA51 . 1.538(14)
OA41 CA12 . 1.419(11)
CA51 OA51 . 1.441(12)
CA51 CA61 . 1.497(15)
CA61 OA61 . 1.424(15)
CA12 OA52 . 1.415(12)
CA12 CA22 . 1.521(14)
CA22 OA22 . 1.391(12)
CA22 CA32 . 1.532(14)
CA32 OA32 . 1.422(12)
CA32 CA42 . 1.511(14)
CA42 OA42 . 1.424(12)
CA42 CA52 . 1.514(14)
OA42 CA13 . 1.425(12)
CA52 OA52 . 1.434(12)
CA52 CA62 . 1.62(2)
CA62 OA62 . 1.327(17)
CA13 OA53 . 1.417(11)
CA13 CA23 . 1.477(14)
CA23 OA23 . 1.439(12)
CA23 CA33 . 1.519(13)
CA33 OA33 . 1.440(11)
CA33 CA43 . 1.507(13)
CA43 OA43 . 1.452(11)
CA43 CA53 . 1.503(13)
OA43 CA14 . 1.419(11)
CA53 OA53 . 1.451(12)
CA53 CA63 . 1.529(14)
CA63 OA63 . 1.442(14)
CA14 OA54 . 1.414(11)
CA14 CA24 . 1.484(13)
CA24 OA24 . 1.432(11)
CA24 CA34 . 1.522(13)
CA34 OA34 . 1.434(11)
CA34 CA44 . 1.518(13)
CA44 OA44 . 1.440(10)
CA44 CA54 . 1.498(13)
OA44 CA15 . 1.418(11)
CA54 OA54 . 1.433(12)
CA54 CA64 . 1.527(14)
CA64 OA64 . 1.416(17)
CA15 OA55 . 1.404(11)
CA15 CA25 . 1.505(12)
CA25 OA25 . 1.429(10)
CA25 CA35 . 1.507(12)
CA35 OA35 . 1.431(11)
CA35 CA45 . 1.498(12)
CA45 OA45 . 1.432(11)
CA45 CA55 . 1.531(13)
OA45 CA16 . 1.428(12)
CA55 OA55 . 1.443(12)
CA55 CA65 . 1.535(14)
CA65 OA65 . 1.442(14)
CA16 OA56 . 1.387(13)
CA16 CA26 . 1.529(14)
CA26 OA26 . 1.420(12)
CA26 CA36 . 1.521(14)
CA36 OA36 . 1.445(12)
CA36 CA46 . 1.506(13)
CA46 OA46 . 1.429(11)
CA46 CA56 . 1.520(15)
OA46 CA17 . 1.415(11)
CA56 OA56 . 1.467(13)
CA56 CA66 . 1.492(18)
CA66 OA66 . 1.42(3)
CA66 OC66 . 1.46(3)
CA17 OA57 . 1.394(11)
CA17 CA27 . 1.533(13)
CA27 OA27 . 1.438(11)
CA27 CA37 . 1.501(13)
CA37 OA37 . 1.439(11)
CA37 CA47 . 1.501(13)
CA47 OA47 . 1.444(11)
CA47 CA57 . 1.536(13)
CA57 OA57 . 1.443(11)
CA57 CA67 . 1.515(14)
CA67 OA67 . 1.423(14)
CB11 OB51 . 1.404(12)
CB11 OB47 . 1.420(12)
CB11 CB21 . 1.533(13)
CB21 OB21 . 1.405(11)
CB21 CB31 . 1.528(13)
CB31 OB31 . 1.431(11)
CB31 CB41 . 1.510(13)
CB41 OB41 . 1.436(11)
CB41 CB51 . 1.526(13)
OB41 CB12 . 1.420(11)
CB51 OB51 . 1.427(12)
CB51 CB61 . 1.484(15)
CB61 OB61 . 1.431(16)
CB12 OB52 . 1.400(11)
CB12 CB22 . 1.516(13)
CB22 OB22 . 1.418(12)
CB22 CB32 . 1.523(14)
CB32 OB32 . 1.421(12)
CB32 CB42 . 1.482(14)
CB42 OB42 . 1.433(12)
CB42 CB52 . 1.543(14)
OB42 CB13 . 1.421(12)
CB52 OB52 . 1.413(12)
CB52 CB62 . 1.506(14)
CB62 OB62 . 1.42(2)
CB13 OB53 . 1.399(11)
CB13 CB23 . 1.524(13)
CB23 OB23 . 1.443(12)
CB23 CB33 . 1.520(13)
CB33 OB33 . 1.430(11)
CB33 CB43 . 1.507(13)
CB43 OB43 . 1.442(11)
CB43 CB53 . 1.512(13)
OB43 CB14 . 1.414(12)
CB53 OB53 . 1.453(12)
CB53 CB63 . 1.528(14)
CB63 OB63 . 1.395(13)
CB14 OB54 . 1.414(12)
CB14 CB24 . 1.516(14)
CB24 OB24 . 1.411(12)
CB24 CB34 . 1.507(14)
CB34 OB34 . 1.419(12)
CB34 CB44 . 1.531(13)
CB44 OB44 . 1.442(11)
CB44 CB54 . 1.487(14)
OB44 CB15 . 1.431(11)
CB54 OB54 . 1.443(13)
CB54 CB64 . 1.500(16)
CB64 OB64 . 1.38(2)
CB15 OB55 . 1.422(11)
CB15 CB25 . 1.513(13)
CB25 OB25 . 1.448(11)
CB25 CB35 . 1.491(13)
CB35 OB35 . 1.412(12)
CB35 CB45 . 1.531(12)
CB45 OB45 . 1.424(11)
CB45 CB55 . 1.515(13)
OB45 CB16 . 1.400(12)
CB55 OB55 . 1.433(11)
CB55 CB65 . 1.523(14)
CB65 OB65 . 1.430(15)
CB16 OB56 . 1.393(13)
CB16 CB26 . 1.519(15)
CB26 OB26 . 1.444(13)
CB26 CB36 . 1.479(14)
CB36 OB36 . 1.462(12)
CB36 CB46 . 1.514(14)
CB46 OB46 . 1.422(12)
CB46 CB56 . 1.535(15)
OB46 CB17 . 1.419(11)
CB56 OB56 . 1.450(13)
CB56 CB66 . 1.538(18)
CB66 OD66 . 1.40(3)
CB66 OB66 . 1.41(4)
CB17 OB57 . 1.389(11)
CB17 CB27 . 1.515(12)
CB27 OB27 . 1.410(11)
CB27 CB37 . 1.530(13)
CB37 OB37 . 1.430(11)
CB37 CB47 . 1.494(12)
CB47 OB47 . 1.457(11)
CB47 CB57 . 1.537(12)
CB57 OB57 . 1.438(11)
CB57 CB67 . 1.533(14)
CB67 OB67 . 1.409(14)
OW9 OW10 . 1.37(7)
OW11 CE11 . 2.15(14)
OE11 CE21 1_545 1.8(2)
CE11 CE21 . 1.56(14)
CE21 OE11 1_565 1.8(2)
O1 C1 . 1.3016
O2 C1 . 1.3175
C1 C2 . 1.5387
C2 C3 . 1.5603
C3 C4 . 1.5735
C4 C5 . 1.4484
C5 C6 . 1.5228
C6 C7 . 1.5746
C7 C8 . 1.6031
C8 C9 . 1.6224
C9 C10 . 1.6284
C10 C11 . 1.5408
C11 C12 . 1.5904
C12 O3 . 1.2583
C12 O4 . 1.3594
O1 C1 . 1.2632
O2 C1 . 1.3029
C1 C2 . 1.5590
C2 C3 . 1.4577
C3 C4 . 1.5303
C4 C5 . 1.5697
C5 C6 . 1.5840
C6 C7 . 1.5728
C7 C8 . 1.5678
C8 C9 . 1.6062
C9 C10 . 1.5267
C10 C11 . 1.5641
C11 C12 . 1.5991
C12 O3 . 1.2568
C12 O4 . 1.2978
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_site_symmetry_4
_geom_torsion
OA51 CA11 CA21 OA21 . -177.9(7)
OA47 CA11 CA21 OA21 . 58.8(10)
OA51 CA11 CA21 CA31 . 59.5(10)
OA47 CA11 CA21 CA31 . -63.8(10)
OA21 CA21 CA31 OA31 . 59.5(10)
CA11 CA21 CA31 OA31 . -178.3(7)
OA21 CA21 CA31 CA41 . 178.5(7)
CA11 CA21 CA31 CA41 . -59.2(10)
OA31 CA31 CA41 OA41 . -64.9(9)
CA21 CA31 CA41 OA41 . 175.7(7)
OA31 CA31 CA41 CA51 . 176.3(7)
CA21 CA31 CA41 CA51 . 57.0(10)
CA31 CA41 OA41 CA12 . 129.4(8)
CA51 CA41 OA41 CA12 . -111.0(8)
OA41 CA41 CA51 OA51 . -171.4(7)
CA31 CA41 CA51 OA51 . -54.1(10)
OA41 CA41 CA51 CA61 . 71.7(11)
CA31 CA41 CA51 CA61 . -171.0(8)
OA47 CA11 OA51 CA51 . 62.1(10)
CA21 CA11 OA51 CA51 . -59.2(10)
CA61 CA51 OA51 CA11 . 176.9(8)
CA41 CA51 OA51 CA11 . 56.0(10)
OA51 CA51 CA61 OA61 . -57.0(11)
CA41 CA51 CA61 OA61 . 62.7(12)
CA41 OA41 CA12 OA52 . 116.3(8)
CA41 OA41 CA12 CA22 . -122.3(8)
OA52 CA12 CA22 OA22 . -177.5(7)
OA41 CA12 CA22 OA22 . 61.5(10)
OA52 CA12 CA22 CA32 . 57.5(10)
OA41 CA12 CA22 CA32 . -63.5(10)
OA22 CA22 CA32 OA32 . 61.0(11)
CA12 CA22 CA32 OA32 . -175.7(8)
OA22 CA22 CA32 CA42 . -179.8(8)
CA12 CA22 CA32 CA42 . -56.5(10)
OA32 CA32 CA42 OA42 . -67.1(9)
CA22 CA32 CA42 OA42 . 173.4(7)
OA32 CA32 CA42 CA52 . 174.2(8)
CA22 CA32 CA42 CA52 . 54.7(11)
CA32 CA42 OA42 CA13 . 124.7(8)
CA52 CA42 OA42 CA13 . -115.2(9)
OA42 CA42 CA52 OA52 . -170.6(7)
CA32 CA42 CA52 OA52 . -52.6(11)
OA42 CA42 CA52 CA62 . 75.4(13)
CA32 CA42 CA52 CA62 . -166.6(11)
OA41 CA12 OA52 CA52 . 61.6(10)
CA22 CA12 OA52 CA52 . -58.3(10)
CA42 CA52 OA52 CA12 . 55.3(10)
CA62 CA52 OA52 CA12 . 173.4(10)
OA52 CA52 CA62 OA62 . 63.4(17)
CA42 CA52 CA62 OA62 . -177.6(13)
CA42 OA42 CA13 OA53 . 112.3(8)
CA42 OA42 CA13 CA23 . -126.0(8)
OA53 CA13 CA23 OA23 . -175.7(7)
OA42 CA13 CA23 OA23 . 62.9(10)
OA53 CA13 CA23 CA33 . 60.2(10)
OA42 CA13 CA23 CA33 . -61.3(10)
OA23 CA23 CA33 OA33 . 58.4(10)
CA13 CA23 CA33 OA33 . -177.9(8)
OA23 CA23 CA33 CA43 . 176.2(8)
CA13 CA23 CA33 CA43 . -60.1(10)
OA33 CA33 CA43 OA43 . -67.1(9)
CA23 CA33 CA43 OA43 . 174.8(7)
OA33 CA33 CA43 CA53 . 175.3(7)
CA23 CA33 CA43 CA53 . 57.2(10)
CA53 CA43 OA43 CA14 . -108.3(8)
CA33 CA43 OA43 CA14 . 132.9(7)
OA43 CA43 CA53 OA53 . -169.6(7)
CA33 CA43 CA53 OA53 . -53.7(10)
OA43 CA43 CA53 CA63 . 73.1(10)
CA33 CA43 CA53 CA63 . -171.1(8)
OA42 CA13 OA53 CA53 . 62.7(9)
CA23 CA13 OA53 CA53 . -57.6(10)
CA43 CA53 OA53 CA13 . 54.0(10)
CA63 CA53 OA53 CA13 . 176.5(7)
OA53 CA53 CA63 OA63 . -68.3(10)
CA43 CA53 CA63 OA63 . 52.7(11)
CA43 OA43 CA14 OA54 . 114.8(8)
CA43 OA43 CA14 CA24 . -123.1(8)
OA54 CA14 CA24 OA24 . 179.8(7)
OA43 CA14 CA24 OA24 . 57.9(9)
OA54 CA14 CA24 CA34 . 56.8(10)
OA43 CA14 CA24 CA34 . -65.1(9)
OA24 CA24 CA34 OA34 . 61.0(9)
CA14 CA24 CA34 OA34 . -176.2(7)
OA24 CA24 CA34 CA44 . -178.9(7)
CA14 CA24 CA34 CA44 . -56.2(9)
OA34 CA34 CA44 OA44 . -62.2(9)
CA24 CA34 CA44 OA44 . 177.1(7)
OA34 CA34 CA44 CA54 . 177.2(7)
CA24 CA34 CA44 CA54 . 56.6(9)
CA54 CA44 OA44 CA15 . -115.2(8)
CA34 CA44 OA44 CA15 . 124.6(7)
OA44 CA44 CA54 OA54 . -176.6(7)
CA34 CA44 CA54 OA54 . -58.0(10)
OA44 CA44 CA54 CA64 . 64.4(10)
CA34 CA44 CA54 CA64 . -177.0(9)
OA43 CA14 OA54 CA54 . 63.4(9)
CA24 CA14 OA54 CA54 . -57.8(9)
CA44 CA54 OA54 CA14 . 58.6(9)
CA64 CA54 OA54 CA14 . -179.3(8)
OA54 CA54 CA64 OA64 . -66.2(11)
CA44 CA54 CA64 OA64 . 54.8(12)
CA44 OA44 CA15 OA55 . 108.0(8)
CA44 OA44 CA15 CA25 . -128.9(7)
OA55 CA15 CA25 OA25 . -175.2(6)
OA44 CA15 CA25 OA25 . 60.8(9)
OA55 CA15 CA25 CA35 . 60.3(9)
OA44 CA15 CA25 CA35 . -63.7(9)
OA25 CA25 CA35 OA35 . 58.3(9)
CA15 CA25 CA35 OA35 . -177.3(7)
OA25 CA25 CA35 CA45 . 179.9(7)
CA15 CA25 CA35 CA45 . -55.7(9)
OA35 CA35 CA45 OA45 . -65.4(9)
CA25 CA35 CA45 OA45 . 171.8(7)
OA35 CA35 CA45 CA55 . 174.5(7)
CA25 CA35 CA45 CA55 . 51.8(10)
CA35 CA45 OA45 CA16 . 130.1(8)
CA55 CA45 OA45 CA16 . -108.2(8)
OA45 CA45 CA55 OA55 . -168.9(7)
CA35 CA45 CA55 OA55 . -50.0(10)
OA45 CA45 CA55 CA65 . 73.8(10)
CA35 CA45 CA55 CA65 . -167.3(8)
OA44 CA15 OA55 CA55 . 60.6(9)
CA25 CA15 OA55 CA55 . -61.0(9)
CA45 CA55 OA55 CA15 . 54.9(9)
CA65 CA55 OA55 CA15 . 176.3(7)
OA55 CA55 CA65 OA65 . -64.6(10)
CA45 CA55 CA65 OA65 . 56.0(11)
CA45 OA45 CA16 OA56 . 113.8(9)
CA45 OA45 CA16 CA26 . -124.2(8)
OA56 CA16 CA26 OA26 . -179.7(8)
OA45 CA16 CA26 OA26 . 58.2(10)
OA56 CA16 CA26 CA36 . 57.7(10)
OA45 CA16 CA26 CA36 . -64.5(10)
OA26 CA26 CA36 OA36 . 60.3(10)
CA16 CA26 CA36 OA36 . -176.9(8)
OA26 CA26 CA36 CA46 . -179.3(8)
CA16 CA26 CA36 CA46 . -56.5(10)
OA36 CA36 CA46 OA46 . -64.3(9)
CA26 CA36 CA46 OA46 . 176.0(7)
OA36 CA36 CA46 CA56 . 177.7(8)
CA26 CA36 CA46 CA56 . 58.0(10)
CA36 CA46 OA46 CA17 . 124.2(8)
CA56 CA46 OA46 CA17 . -116.2(8)
OA46 CA46 CA56 OA56 . -174.9(7)
CA36 CA46 CA56 OA56 . -56.9(10)
OA46 CA46 CA56 CA66 . 68.4(13)
CA36 CA46 CA56 CA66 . -173.5(11)
OA45 CA16 OA56 CA56 . 59.7(10)
CA26 CA16 OA56 CA56 . -60.3(11)
CA66 CA56 OA56 CA16 . -178.2(11)
CA46 CA56 OA56 CA16 . 59.2(11)
OA56 CA56 CA66 OA66 . -70.1(17)
CA46 CA56 CA66 OA66 . 48.5(18)
OA56 CA56 CA66 OC66 . 62(2)
CA46 CA56 CA66 OC66 . -179.9(17)
CA46 OA46 CA17 OA57 . 111.7(8)
CA46 OA46 CA17 CA27 . -127.9(8)
OA57 CA17 CA27 OA27 . -176.4(7)
OA46 CA17 CA27 OA27 . 61.5(9)
OA57 CA17 CA27 CA37 . 60.4(9)
OA46 CA17 CA27 CA37 . -61.7(9)
OA27 CA27 CA37 OA37 . 59.0(10)
CA17 CA27 CA37 OA37 . -179.1(7)
OA27 CA27 CA37 CA47 . 179.7(7)
CA17 CA27 CA37 CA47 . -58.4(10)
OA37 CA37 CA47 OA47 . -66.9(9)
CA27 CA37 CA47 OA47 . 173.6(7)
OA37 CA37 CA47 CA57 . 174.4(7)
CA27 CA37 CA47 CA57 . 54.9(10)
OA51 CA11 OA47 CA47 . 116.9(8)
CA21 CA11 OA47 CA47 . -121.3(8)
CA37 CA47 OA47 CA11 . 125.2(8)
CA57 CA47 OA47 CA11 . -114.0(8)
OA47 CA47 CA57 OA57 . -171.1(7)
CA37 CA47 CA57 OA57 . -52.0(10)
OA47 CA47 CA57 CA67 . 70.0(10)
CA37 CA47 CA57 CA67 . -170.9(8)
OA46 CA17 OA57 CA57 . 59.9(9)
CA27 CA17 OA57 CA57 . -59.8(9)
CA67 CA57 OA57 CA17 . 178.4(7)
CA47 CA57 OA57 CA17 . 55.6(10)
OA57 CA57 CA67 OA67 . -64.7(10)
CA47 CA57 CA67 OA67 . 56.4(11)
OB51 CB11 CB21 OB21 . -179.5(7)
OB47 CB11 CB21 OB21 . 59.9(9)
OB51 CB11 CB21 CB31 . 57.9(10)
OB47 CB11 CB21 CB31 . -62.7(9)
OB21 CB21 CB31 OB31 . 60.9(10)
CB11 CB21 CB31 OB31 . -177.2(7)
OB21 CB21 CB31 CB41 . 179.3(7)
CB11 CB21 CB31 CB41 . -58.8(9)
OB31 CB31 CB41 OB41 . -64.5(9)
CB21 CB31 CB41 OB41 . 176.5(7)
OB31 CB31 CB41 CB51 . 175.7(7)
CB21 CB31 CB41 CB51 . 56.7(10)
CB31 CB41 OB41 CB12 . 129.9(7)
CB51 CB41 OB41 CB12 . -109.5(8)
OB41 CB41 CB51 OB51 . -170.8(7)
CB31 CB41 CB51 OB51 . -52.5(10)
OB41 CB41 CB51 CB61 . 69.2(10)
CB31 CB41 CB51 CB61 . -172.5(8)
OB47 CB11 OB51 CB51 . 62.6(10)
CB21 CB11 OB51 CB51 . -56.3(10)
CB61 CB51 OB51 CB11 . 176.7(8)
CB41 CB51 OB51 CB11 . 53.3(10)
OB51 CB51 CB61 OB61 . -60.3(11)
CB41 CB51 CB61 OB61 . 62.1(11)
CB41 OB41 CB12 OB52 . 114.8(8)
CB41 OB41 CB12 CB22 . -123.9(8)
OB52 CB12 CB22 OB22 . -178.1(7)
OB41 CB12 CB22 OB22 . 60.8(9)
OB52 CB12 CB22 CB32 . 56.5(10)
OB41 CB12 CB22 CB32 . -64.6(9)
OB22 CB22 CB32 OB32 . 59.0(10)
CB12 CB22 CB32 OB32 . -177.1(7)
OB22 CB22 CB32 CB42 . 179.1(8)
CB12 CB22 CB32 CB42 . -57.0(10)
OB32 CB32 CB42 OB42 . -67.0(9)
CB22 CB32 CB42 OB42 . 173.2(7)
OB32 CB32 CB42 CB52 . 175.8(8)
CB22 CB32 CB42 CB52 . 55.9(10)
CB32 CB42 OB42 CB13 . 126.1(8)
CB52 CB42 OB42 CB13 . -115.0(8)
OB42 CB42 CB52 OB52 . -172.6(7)
CB32 CB42 CB52 OB52 . -54.8(10)
OB42 CB42 CB52 CB62 . 67.2(11)
CB32 CB42 CB52 CB62 . -175.0(9)
OB41 CB12 OB52 CB52 . 62.2(9)
CB22 CB12 OB52 CB52 . -57.8(10)
CB62 CB52 OB52 CB12 . 179.1(9)
CB42 CB52 OB52 CB12 . 56.4(10)
OB52 CB52 CB62 OB62 . -62.5(11)
CB42 CB52 CB62 OB62 . 59.3(12)
CB42 OB42 CB13 OB53 . 114.0(8)
CB42 OB42 CB13 CB23 . -126.3(8)
OB53 CB13 CB23 OB23 . -176.3(7)
OB42 CB13 CB23 OB23 . 62.8(9)
OB53 CB13 CB23 CB33 . 60.4(10)
OB42 CB13 CB23 CB33 . -60.4(9)
OB23 CB23 CB33 OB33 . 60.1(9)
CB13 CB23 CB33 OB33 . -177.9(7)
OB23 CB23 CB33 CB43 . 180.0(7)
CB13 CB23 CB33 CB43 . -58.1(10)
OB33 CB33 CB43 OB43 . -66.0(9)
CB23 CB33 CB43 OB43 . 175.0(7)
OB33 CB33 CB43 CB53 . 173.6(7)
CB23 CB33 CB43 CB53 . 54.5(10)
CB33 CB43 OB43 CB14 . 131.6(8)
CB53 CB43 OB43 CB14 . -107.2(9)
OB43 CB43 CB53 OB53 . -169.7(7)
CB33 CB43 CB53 OB53 . -52.0(10)
OB43 CB43 CB53 CB63 . 73.1(10)
CB33 CB43 CB53 CB63 . -169.3(8)
OB42 CB13 OB53 CB53 . 59.2(9)
CB23 CB13 OB53 CB53 . -59.3(9)
CB43 CB53 OB53 CB13 . 55.3(10)
CB63 CB53 OB53 CB13 . 177.1(7)
OB53 CB53 CB63 OB63 . -66.1(11)
CB43 CB53 CB63 OB63 . 54.7(12)
CB43 OB43 CB14 OB54 . 113.2(8)
CB43 OB43 CB14 CB24 . -125.1(8)
OB43 CB14 CB24 OB24 . 59.1(10)
OB54 CB14 CB24 OB24 . -179.0(7)
OB43 CB14 CB24 CB34 . -65.4(10)
OB54 CB14 CB24 CB34 . 56.5(10)
OB24 CB24 CB34 OB34 . 59.4(10)
CB14 CB24 CB34 OB34 . -176.7(8)
OB24 CB24 CB34 CB44 . -179.9(7)
CB14 CB24 CB34 CB44 . -56.0(10)
OB34 CB34 CB44 OB44 . -62.3(9)
CB24 CB34 CB44 OB44 . 176.6(7)
OB34 CB34 CB44 CB54 . 178.3(8)
CB24 CB34 CB44 CB54 . 57.3(10)
CB54 CB44 OB44 CB15 . -116.4(8)
CB34 CB44 OB44 CB15 . 123.3(8)
OB44 CB44 CB54 OB54 . -175.7(7)
CB34 CB44 CB54 OB54 . -57.3(10)
OB44 CB44 CB54 CB64 . 65.7(12)
CB34 CB44 CB54 CB64 . -176.0(10)
OB43 CB14 OB54 CB54 . 62.9(10)
CB24 CB14 OB54 CB54 . -56.9(10)
CB44 CB54 OB54 CB14 . 57.7(10)
CB64 CB54 OB54 CB14 . -179.0(10)
OB54 CB54 CB64 OB64 . -69.7(14)
CB44 CB54 CB64 OB64 . 51.4(16)
CB44 OB44 CB15 OB55 . 110.8(8)
CB44 OB44 CB15 CB25 . -129.9(7)
OB55 CB15 CB25 OB25 . -177.6(7)
OB44 CB15 CB25 OB25 . 62.2(9)
OB55 CB15 CB25 CB35 . 59.9(9)
OB44 CB15 CB25 CB35 . -60.2(9)
OB25 CB25 CB35 OB35 . 61.0(9)
CB15 CB25 CB35 OB35 . -177.4(7)
OB25 CB25 CB35 CB45 . -178.8(7)
CB15 CB25 CB35 CB45 . -57.2(9)
OB35 CB35 CB45 OB45 . -65.0(9)
CB25 CB35 CB45 OB45 . 173.7(7)
OB35 CB35 CB45 CB55 . 173.9(7)
CB25 CB35 CB45 CB55 . 52.6(10)
CB55 CB45 OB45 CB16 . -108.3(9)
CB35 CB45 OB45 CB16 . 130.6(8)
OB45 CB45 CB55 OB55 . -170.0(7)
CB35 CB45 CB55 OB55 . -51.2(10)
OB45 CB45 CB55 CB65 . 71.2(10)
CB35 CB45 CB55 CB65 . -170.0(8)
OB44 CB15 OB55 CB55 . 59.9(9)
CB25 CB15 OB55 CB55 . -58.9(9)
CB45 CB55 OB55 CB15 . 55.7(9)
CB65 CB55 OB55 CB15 . 178.0(7)
OB55 CB55 CB65 OB65 . -66.1(10)
CB45 CB55 CB65 OB65 . 56.2(12)
CB45 OB45 CB16 OB56 . 112.8(9)
CB45 OB45 CB16 CB26 . -126.6(8)
OB56 CB16 CB26 OB26 . -177.6(8)
OB45 CB16 CB26 OB26 . 61.0(11)
OB56 CB16 CB26 CB36 . 58.2(11)
OB45 CB16 CB26 CB36 . -63.2(11)
OB26 CB26 CB36 OB36 . 59.6(11)
CB16 CB26 CB36 OB36 . -177.3(8)
OB26 CB26 CB36 CB46 . 179.7(8)
CB16 CB26 CB36 CB46 . -57.3(11)
OB36 CB36 CB46 OB46 . -65.2(10)
CB26 CB36 CB46 OB46 . 175.2(8)
OB36 CB36 CB46 CB56 . 176.1(8)
CB26 CB36 CB46 CB56 . 56.5(11)
CB36 CB46 OB46 CB17 . 123.3(8)
CB56 CB46 OB46 CB17 . -117.2(8)
OB46 CB46 CB56 OB56 . -174.7(7)
CB36 CB46 CB56 OB56 . -55.6(11)
OB46 CB46 CB56 CB66 . 68.5(13)
CB36 CB46 CB56 CB66 . -172.3(11)
OB45 CB16 OB56 CB56 . 60.1(11)
CB26 CB16 OB56 CB56 . -59.4(11)
CB46 CB56 OB56 CB16 . 58.7(11)
CB66 CB56 OB56 CB16 . 179.5(11)
OB56 CB56 CB66 OD66 . -65.3(15)
CB46 CB56 CB66 OD66 . 53.5(16)
OB56 CB56 CB66 OB66 . 61(3)
CB46 CB56 CB66 OB66 . -180(2)
CB46 OB46 CB17 OB57 . 112.3(8)
CB46 OB46 CB17 CB27 . -126.0(8)
OB57 CB17 CB27 OB27 . -176.8(7)
OB46 CB17 CB27 OB27 . 60.8(9)
OB57 CB17 CB27 CB37 . 58.7(9)
OB46 CB17 CB27 CB37 . -63.7(9)
OB27 CB27 CB37 OB37 . 56.8(9)
CB17 CB27 CB37 OB37 . -178.5(7)
OB27 CB27 CB37 CB47 . 178.7(7)
CB17 CB27 CB37 CB47 . -56.6(9)
OB37 CB37 CB47 OB47 . -67.3(9)
CB27 CB37 CB47 OB47 . 172.6(7)
OB37 CB37 CB47 CB57 . 174.7(7)
CB27 CB37 CB47 CB57 . 54.6(10)
OB51 CB11 OB47 CB47 . 116.9(8)
CB21 CB11 OB47 CB47 . -122.5(8)
CB37 CB47 OB47 CB11 . 127.1(8)
CB57 CB47 OB47 CB11 . -112.9(8)
OB47 CB47 CB57 OB57 . -170.3(7)
CB37 CB47 CB57 OB57 . -52.9(10)
OB47 CB47 CB57 CB67 . 70.5(9)
CB37 CB47 CB57 CB67 . -172.1(8)
OB46 CB17 OB57 CB57 . 60.0(9)
CB27 CB17 OB57 CB57 . -59.7(9)
CB67 CB57 OB57 CB17 . 178.2(7)
CB47 CB57 OB57 CB17 . 55.9(9)
OB57 CB57 CB67 OB67 . -66.3(11)
CB47 CB57 CB67 OB67 . 54.7(11)
OW11 CE11 CE21 OE11 1_565 -30(12)
O1 C1 C2 C3 . 32.2
O2 C1 C2 C3 . -177.6
C1 C2 C3 C4 . 97.8
C2 C3 C4 C5 . 165.3
C3 C4 C5 C6 . -46.0
C4 C5 C6 C7 . 121.2
C5 C6 C7 C8 . 149.0
C6 C7 C8 C9 . -14.3
C7 C8 C9 C10 . -163.4
C8 C9 C10 C11 . -110.9
C9 C10 C11 C12 . -146.3
C10 C11 C12 O3 . -117.9
C10 C11 C12 O4 . 49.3
O1 C1 C2 C3 . 17.3
O2 C1 C2 C3 . -160.6
C1 C2 C3 C4 . 158.8
C2 C3 C4 C5 . 119.3
C3 C4 C5 C6 . -175.8
C4 C5 C6 C7 . 149.7
C5 C6 C7 C8 . -87.0
C6 C7 C8 C9 . -114.4
C7 C8 C9 C10 . -71.2
C8 C9 C10 C11 . -68.7
C9 C10 C11 C12 . 165.7
C10 C11 C12 O3 . 178.2
C10 C11 C12 O4 . 9.1
