#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005413.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_2005413
loop_
_publ_author_name
'Rontoyianni, A.'
'Mavridis, I. M.'
_publ_contact_author
;
        Irene M. Mavridis
        Institute of Physical Chemistry
        NCSR Demokritos
        P.O. Box 60228
        Aghia Paraskevi
        15310 Athens
        Greece
;
_publ_section_title
;
 β-Cyclodextrin Nonanoic Acid 1:1 Complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2277
_journal_page_last               2281
_journal_paper_doi               10.1107/S0108270196002156
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2C42 H70 O35 , 1.6C9 H18 O2 , 23.9H2 O'
_chemical_formula_structural
;
(C42 H70 O35)2 (H2 O) 23.9 (C9 H18 O2)1.6
;
_chemical_formula_sum            'C98.4 H216.6 O97.1'
_chemical_formula_weight         2953.55
_chemical_name_common            'β-Cyclodextrin-nonanoic acid complex'
_chemical_name_systematic
;
cyclomaltoheptaose-nonanoic acid 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
_cell_angle_alpha                103.159(5)
_cell_angle_beta                 112.994(5)
_cell_angle_gamma                99.352(5)
_cell_formula_units_Z            1
_cell_length_a                   18.056(3)
_cell_length_b                   15.446(2)
_cell_length_c                   15.452(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     3707.8(9)
_computing_cell_refinement       'CRYSTAL LOGIC'
_computing_data_collection       'CRYSTAL LOGIC'
_computing_data_reduction        'CRYSTAL LOGIC'
_computing_molecular_graphics    'O (Jones & Kjeldgaad, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'isomorphic method (Rontoyianni et all, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ-2θ scans with scan speed 4.5° min⁻¹'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MoK\a Nb-filtered'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8325
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 67
_diffrn_standards_interval_time  '95 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    none
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.375
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   0.978
_refine_ls_hydrogen_treatment    'riding on C atoms. U's 1.2 of the latter'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      0.978
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_obs          0.0783
_refine_ls_shift/esd_max         -1.626
_refine_ls_shift/esd_mean        0.225
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1816P)²+6.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2939
_refine_ls_wR_factor_obs         0.2069
_reflns_number_observed          5872
_reflns_number_total             8325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1218.cif
_cod_data_source_block           cdnon
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1816P)^2^+6.3005P] 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^)+(0.1816P)^2^+6.3005P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
CA11 1 0.2095 0.0353 0.2526 0.053(4) Uiso d . C
HA11 1 0.1979 -0.0210 0.2696 0.064 Uiso calc R H
CA21 1 0.2773(10) 0.0349(12) 0.2176(13) 0.061(4) Uiso d . C
HA21 1 0.2573(10) -0.0206(12) 0.1598(13) 0.074 Uiso calc R H
OA21 1 0.3497(8) 0.0284(8) 0.2931(9) 0.061(3) Uani d . O
CA31 1 0.2927(10) 0.1188(11) 0.1851(12) 0.053(4) Uiso d . C
HA31 1 0.3133(10) 0.1745(11) 0.2427(12) 0.064 Uiso calc R H
OA31 1 0.3533(8) 0.1184(9) 0.1496(9) 0.065(3) Uani d . O
CA41 1 0.2112(9) 0.1220(11) 0.1065(11) 0.046(3) Uiso d . C
HA41 1 0.1928(9) 0.0712(11) 0.0450(11) 0.055 Uiso calc R H
OA41 1 0.2291(7) 0.2106(8) 0.0902(8) 0.051(2) Uiso d . O
CA51 1 0.1445(10) 0.1169(11) 0.1408(12) 0.052(3) Uiso d . C
HA51 1 0.1605(10) 0.1736(11) 0.1959(12) 0.062 Uiso calc R H
OA51 1 0.1336(7) 0.0394(8) 0.1751(9) 0.057(3) Uiso d . O
CA61 1 0.0598(15) 0.1080(17) 0.0623(19) 0.091(6) Uiso d . C
O61A* 0.50(3) -0.0024(15) 0.0917(16) 0.0829(18) 0.071(9) Uiso d P O
O61B* 0.50(3) 0.0334(16) 0.042(2) -0.005(2) 0.084(11) Uani d P O
CA12 1 0.2080(9) 0.2101(11) -0.0087(11) 0.047(3) Uiso d . C
HA12 1 0.1932(9) 0.1463(11) -0.0516(11) 0.056 Uiso calc R H
CA22 1 0.2867(10) 0.2673(11) -0.0062(12) 0.053(4) Uiso d . C
HA22 1 0.2741(10) 0.2692(11) -0.0734(12) 0.063 Uiso calc R H
OA22 1 0.3540(7) 0.2244(9) 0.0251(10) 0.065(3) Uani d . O
CA32 1 0.3091(9) 0.3638(10) 0.0607(11) 0.044(3) Uiso d . C
HA32 1 0.3212(9) 0.3632(10) 0.1281(11) 0.053 Uiso calc R H
OA32 1 0.3811(7) 0.4203(8) 0.0614(9) 0.058(3) Uani d . O
CA42 1 0.2369(9) 0.4035(10) 0.0224(11) 0.043(3) Uiso d . C
HA42 1 0.2285(9) 0.4101(10) -0.0421(11) 0.051 Uiso calc R H
OA42 1 0.2576(7) 0.4935(8) 0.0933(8) 0.050(2) Uiso d . O
CA52 1 0.1573(10) 0.3428(11) 0.0123(12) 0.052(4) Uiso d . C
HA52 1 0.1620(10) 0.3456(11) 0.0783(12) 0.063 Uiso calc R H
OA52 1 0.1413(7) 0.2476(8) -0.0453(9) 0.055(2) Uiso d . O
CA62 1 0.0785(10) 0.3697(12) -0.0460(12) 0.054(4) Uiso d . C
HA6A 1 0.0291(10) 0.3235(12) -0.0579(12) 0.064 Uiso calc R H
HA6B 1 0.0792(10) 0.4286(12) -0.0062(12) 0.064 Uiso calc R H
OA62 1 0.0729(8) 0.3768(9) -0.1371(10) 0.070(3) Uani d . O
CA13 1 0.2464(9) 0.5682(10) 0.0569(12) 0.046(3) Uiso d . C
HA13 1 0.2291(9) 0.5470(10) -0.0147(12) 0.055 Uiso calc R H
CA23 1 0.3287(9) 0.6442(11) 0.1074(11) 0.048(3) Uiso d . C
HA23 1 0.3204(9) 0.6939(11) 0.0782(11) 0.058 Uiso calc R H
OA23 1 0.3898(7) 0.6086(8) 0.0880(9) 0.057(3) Uani d . O
CA33 1 0.3538(9) 0.6838(10) 0.2173(11) 0.046(3) Uiso d . C
HA33 1 0.3633(9) 0.6355(10) 0.2485(11) 0.056 Uiso calc R H
OA33 1 0.4289(7) 0.7588(8) 0.2627(9) 0.058(3) Uani d . O
CA43 1 0.2843(9) 0.7180(11) 0.2289(11) 0.047(3) Uiso d . C
HA43 1 0.2764(9) 0.7682(11) 0.2004(11) 0.057 Uiso calc R H
OA43 1 0.3074(7) 0.7522(7) 0.3337(8) 0.045(2) Uiso d . O
CA53 1 0.2032(9) 0.6398(11) 0.1777(12) 0.050(3) Uiso d . C
HA53 1 0.2107(9) 0.5908(11) 0.2083(12) 0.060 Uiso calc R H
OA53 1 0.1830(7) 0.6028(8) 0.0743(8) 0.056(2) Uiso d . O
CA63 1 0.1306(11) 0.6707(12) 0.1818(14) 0.064(4) Uiso d . C
HA6C 1 0.0798(11) 0.6199(12) 0.1425(14) 0.076 Uiso calc R H
HA6D 1 0.1385(11) 0.6890(12) 0.2499(14) 0.076 Uiso calc R H
OA63 1 0.1224(9) 0.7465(12) 0.1450(12) 0.107(5) Uani d . O
CA14 1 0.3058(9) 0.8439(10) 0.3748(11) 0.046(3) Uiso d . C
HA14 1 0.2993(9) 0.8754(10) 0.3250(11) 0.055 Uiso calc R H
CA24 1 0.3898(9) 0.8932(10) 0.4627(10) 0.041(3) Uiso d . C
HA24 1 0.3898(9) 0.9571(10) 0.4899(10) 0.049 Uiso calc R H
OA24 1 0.4569(7) 0.8966(8) 0.4369(8) 0.049(2) Uani d . O
CA34 1 0.3992(9) 0.8470(11) 0.5411(11) 0.044(3) Uiso d . C
HA34 1 0.3994(9) 0.7831(11) 0.5148(11) 0.053 Uiso calc R H
OA34 1 0.4762(7) 0.8938(8) 0.6298(8) 0.056(3) Uani d . O
CA44 1 0.3262(9) 0.8452(10) 0.5664(11) 0.043(3) Uiso d . C
HA44 1 0.3296(9) 0.9083(10) 0.6015(11) 0.052 Uiso calc R H
OA44 1 0.3330(7) 0.7889(8) 0.6303(8) 0.050(2) Uiso d . O
CA54 1 0.2427(9) 0.8034(11) 0.4739(11) 0.048(3) Uiso d . C
HA54 1 0.2344(9) 0.7368(11) 0.4469(11) 0.057 Uiso calc R H
OA54 1 0.2392(7) 0.8459(8) 0.3996(8) 0.050(2) Uiso d . O
CA64 1 0.1716(11) 0.8181(12) 0.4952(14) 0.063(4) Uiso d . C
HA6E 1 0.1199(11) 0.7905(12) 0.4343(14) 0.076 Uiso calc R H
HA6F 1 0.1685(11) 0.7867(12) 0.5419(14) 0.076 Uiso calc R H
OA64 1 0.1789(9) 0.9143(10) 0.5355(11) 0.086(4) Uani d . O
CA15 1 0.3297(10) 0.8261(11) 0.7213(12) 0.051(3) Uiso d . C
HA15 1 0.3297(10) 0.8911(11) 0.7310(12) 0.061 Uiso calc R H
CA25 1 0.4080(10) 0.8208(11) 0.8048(12) 0.054(4) Uiso d . C
HA25 1 0.4072(10) 0.8481(11) 0.8682(12) 0.065 Uiso calc R H
OA25 1 0.4823(7) 0.8720(8) 0.8064(9) 0.060(3) Uani d . O
CA35 1 0.4065(9) 0.7212(10) 0.7924(11) 0.047(3) Uiso d . C
HA35 1 0.4086(9) 0.6934(10) 0.7300(11) 0.056 Uiso calc R H
OA35 1 0.4780(7) 0.7147(8) 0.8747(9) 0.059(3) Uani d . O
CA45 1 0.3268(9) 0.6700(10) 0.7897(11) 0.040(3) Uiso d . C
HA45 1 0.3263(9) 0.6940(10) 0.8539(11) 0.048 Uiso calc R H
OA45 1 0.3238(7) 0.5723(8) 0.7690(8) 0.047(2) Uiso d . O
CA55 1 0.2511(10) 0.6779(12) 0.7085(13) 0.057(4) Uiso d . C
HA55 1 0.2494(10) 0.6481(12) 0.6442(13) 0.069 Uiso calc R H
OA55 1 0.2576(8) 0.7766(8) 0.7214(9) 0.061(3) Uiso d . O
CA65 1 0.1708(14) 0.6375(15) 0.7080(17) 0.087(6) Uiso d . C
O65A* 0.62(4) 0.178(2) 0.673(2) 0.804(4) 0.18(2) Uani d P O
O65B* 0.38(4) 0.0987(14) 0.648(2) 0.628(3) 0.094(16) Uani d P O
CA16 1 0.3161(9) 0.5286(10) 0.8376(11) 0.040(3) Uiso d . C
HA16 1 0.3222(9) 0.5755(10) 0.8965(11) 0.048 Uiso calc R H
CA26 1 0.3862(9) 0.4822(10) 0.8677(11) 0.043(3) Uiso d . C
HA26 1 0.3806(9) 0.4512(10) 0.9144(11) 0.052 Uiso calc R H
OA26 1 0.4652(7) 0.5495(8) 0.9162(8) 0.052(2) Uani d . O
CA36 1 0.3765(9) 0.4102(10) 0.7776(12) 0.048(3) Uiso d . C
HA36 1 0.3806(9) 0.4398(10) 0.7293(12) 0.057 Uiso calc R H
OA36 1 0.4408(7) 0.3643(8) 0.8046(10) 0.064(3) Uani d . O
CA46 1 0.2920(9) 0.3409(10) 0.7324(11) 0.046(3) Uiso d . C
HA46 1 0.2886(9) 0.3060(10) 0.7770(11) 0.055 Uiso calc R H
OA46 1 0.2813(7) 0.2789(8) 0.6386(8) 0.049(2) Uiso d . O
CA56 1 0.2220(9) 0.3882(10) 0.7064(11) 0.041(3) Uiso d . C
HA56 1 0.2206(9) 0.4143(10) 0.6538(11) 0.049 Uiso calc R H
OA56 1 0.2370(7) 0.4620(8) 0.7948(8) 0.052(2) Uiso d . O
CA66 1 0.1371(10) 0.3236(12) 0.6744(13) 0.060(4) Uiso d . C
HA6G 1 0.0959(10) 0.3583(12) 0.6631(13) 0.072 Uiso calc R H
HA6H 1 0.1215(10) 0.2763(12) 0.6121(13) 0.072 Uiso calc R H
OA66 1 0.1350(8) 0.2798(9) 0.7456(11) 0.077(3) Uani d . O
CA17 1 0.2602(10) 0.1823(11) 0.6249(12) 0.053(4) Uiso d . C
HA17 1 0.2596(10) 0.1731(11) 0.6854(12) 0.064 Uiso calc R H
CA27 1 0.3262(10) 0.1437(11) 0.6068(11) 0.049(4) Uiso d . C
HA27 1 0.3130(10) 0.0777(11) 0.6001(11) 0.059 Uiso calc R H
OA27 1 0.4054(8) 0.1887(8) 0.6872(9) 0.065(3) Uani d . O
CA37 1 0.3242(10) 0.1534(11) 0.5116(12) 0.051(4) Uiso d . C
HA37 1 0.3360(10) 0.2188(11) 0.5157(12) 0.061 Uiso calc R H
OA37 1 0.3859(7) 0.1123(8) 0.4906(9) 0.058(3) Uani d . O
CA47 1 0.2394(10) 0.0998(11) 0.4277(12) 0.050(3) Uiso d . C
HA47 1 0.2294(10) 0.0337(11) 0.4208(12) 0.060 Uiso calc R H
OA47 1 0.2381(7) 0.1143(8) 0.3379(8) 0.051(2) Uiso d . O
CA57 1 0.1730(10) 0.1367(12) 0.4497(12) 0.060(4) Uiso d . C
HA57 1 0.1797(10) 0.2005(12) 0.4482(12) 0.072 Uiso calc R H
OA57 1 0.1817(7) 0.1355(8) 0.5450(9) 0.060(3) Uiso d . O
CA67 1 0.0852(11) 0.0802(13) 0.3798(14) 0.071(5) Uiso d . C
HA6I 1 0.0465(11) 0.1090(13) 0.3962(14) 0.085 Uiso calc R H
HA6J 1 0.0746(11) 0.0779(13) 0.3126(14) 0.085 Uiso calc R H
OA67 1 0.0713(9) -0.0144(10) 0.3853(11) 0.099(4) Uani d . O
CB11 1 0.6831(9) 0.1190(10) 0.5057(11) 0.039(3) Uiso d . C
HB11 1 0.6782(9) 0.0620(10) 0.4577(11) 0.047 Uiso calc R H
CB21 1 0.6110(9) 0.1011(10) 0.5338(11) 0.040(3) Uiso d . C
HB21 1 0.6158(9) 0.0520(10) 0.5644(11) 0.048 Uiso calc R H
OB21 1 0.5317(7) 0.0714(8) 0.4476(9) 0.056(2) Uani d . O
CB31 1 0.6189(9) 0.1879(10) 0.6089(11) 0.043(3) Uiso d . C
HB31 1 0.6153(9) 0.2382(10) 0.5799(11) 0.051 Uiso calc R H
OB31 1 0.5538(7) 0.1721(9) 0.6379(9) 0.063(3) Uani d . O
CB41 1 0.7033(9) 0.2131(10) 0.6971(11) 0.042(3) Uiso d . C
HB41 1 0.7060(9) 0.1663(10) 0.7308(11) 0.050 Uiso calc R H
OB41 1 0.7138(7) 0.3033(8) 0.7637(8) 0.047(2) Uiso d . O
CB51 1 0.7731(9) 0.2246(10) 0.6647(11) 0.043(3) Uiso d . C
HB51 1 0.7744(9) 0.2775(10) 0.6399(11) 0.052 Uiso calc R H
OB51 1 0.7588(7) 0.1425(8) 0.5881(8) 0.049(2) Uiso d . O
CB61 1 0.8596(10) 0.2386(11) 0.7497(12) 0.057(4) Uiso d . C
HB6A 1 0.9007(10) 0.2388(11) 0.7238(12) 0.069 Uiso calc R H
HB6B 1 0.8760(10) 0.2985(11) 0.7993(12) 0.069 Uiso calc R H
OB61 1 0.8600(8) 0.1691(9) 0.7950(9) 0.068(3) Uani d . O
CB12 1 0.7329(9) 0.3111(10) 0.8628(11) 0.043(3) Uiso d . C
HB12 1 0.7328(9) 0.2501(10) 0.8712(11) 0.052 Uiso calc R H
CB22 1 0.6676(9) 0.3441(10) 0.8880(11) 0.045(3) Uiso d . C
HB22 1 0.6812(9) 0.3480(10) 0.9569(11) 0.054 Uiso calc R H
OB22 1 0.5874(7) 0.2782(8) 0.8245(9) 0.061(3) Uani d . O
CB32 1 0.6678(9) 0.4381(10) 0.8782(11) 0.045(3) Uiso d . C
HB32 1 0.6545(9) 0.4360(10) 0.8098(11) 0.054 Uiso calc R H
OB32 1 0.6083(7) 0.4723(8) 0.9071(9) 0.054(2) Uani d . O
CB42 1 0.7548(9) 0.5032(10) 0.9487(11) 0.043(3) Uiso d . C
HB42 1 0.7660(9) 0.5089(10) 1.0174(11) 0.051 Uiso calc R H
OB42 1 0.7557(7) 0.5913(8) 0.9343(8) 0.046(2) Uiso d . O
CB52 1 0.8196(9) 0.4669(10) 0.9262(12) 0.048(3) Uiso d . C
HB52 1 0.8136(9) 0.4697(10) 0.8611(12) 0.057 Uiso calc R H
OB52 1 0.8139(7) 0.3747(8) 0.9284(9) 0.053(2) Uiso d . O
CB62 1 0.9103(11) 0.5217(12) 1.0074(13) 0.061(4) Uiso d . C
HB6C 1 0.9501(11) 0.4963(12) 0.9898(13) 0.074 Uiso calc R H
HB6D 1 0.9208(11) 0.5858(12) 1.0093(13) 0.074 Uiso calc R H
OB62 1 0.9229(8) 0.5181(9) 1.0995(10) 0.082(3) Uani d . O
CB13 1 0.7852(9) 0.6725(10) 1.0192(12) 0.048(3) Uiso d . C
HB13 1 0.7965(9) 0.6531(10) 1.0781(12) 0.057 Uiso calc R H
CB23 1 0.7164(9) 0.7200(11) 1.0050(12) 0.046(3) Uiso d . C
HB23 1 0.7364(9) 0.7736(11) 1.0645(12) 0.055 Uiso calc R H
OB23 1 0.6445(7) 0.6625(8) 0.9955(9) 0.057(3) Uani d . O
CB33 1 0.7033(9) 0.7561(10) 0.9184(11) 0.046(3) Uiso d . C
HB33 1 0.6828(9) 0.7038(10) 0.8573(11) 0.055 Uiso calc R H
OB33 1 0.6429(7) 0.8078(9) 0.9082(10) 0.066(3) Uani d . O
CB43 1 0.7837(10) 0.8181(11) 0.9359(12) 0.048(3) Uiso d . C
HB43 1 0.8020(10) 0.8744(11) 0.9922(12) 0.058 Uiso calc R H
OB43 1 0.7701(7) 0.8407(8) 0.8447(8) 0.049(2) Uiso d . O
CB53 1 0.8514(10) 0.7661(11) 0.9527(12) 0.050(3) Uiso d . C
HB53 1 0.8332(10) 0.7137(11) 0.8924(12) 0.060 Uiso calc R H
OB53 1 0.8598(7) 0.7308(8) 1.0329(8) 0.053(2) Uiso d . O
CB63 1 0.9366(12) 0.8224(14) 0.9782(15) 0.077(5) Uiso d . C
HB6E 1 0.9764(12) 0.7861(14) 0.9927(15) 0.092 Uiso calc R H
HB6F 1 0.9362(12) 0.8435(14) 0.9236(15) 0.092 Uiso calc R H
OB63 1 0.9586(10) 0.8987(12) 1.0630(15) 0.127(6) Uani d . O
CB14 1 0.7922(9) 0.9370(10) 0.8546(11) 0.044(3) Uiso d . C
HB14 1 0.8066(9) 0.9755(10) 0.9219(11) 0.052 Uiso calc R H
CB24 1 0.7151(9) 0.9523(11) 0.7790(11) 0.045(3) Uiso d . C
HB24 1 0.7288(9) 1.0175(11) 0.7826(11) 0.054 Uiso calc R H
OB24 1 0.6462(7) 0.9355(9) 0.8049(9) 0.061(3) Uani d . O
CB34 1 0.6935(9) 0.8955(11) 0.6777(11) 0.045(3) Uiso d . C
HB34 1 0.6798(9) 0.8298(11) 0.6723(11) 0.054 Uiso calc R H
OB34 1 0.6220(7) 0.9134(8) 0.6060(9) 0.055(2) Uani d . O
CB44 1 0.7674(9) 0.9185(11) 0.6554(11) 0.043(3) Uiso d . C
HB44 1 0.7772(9) 0.9818(11) 0.6523(11) 0.052 Uiso calc R H
OB44 1 0.7454(7) 0.8529(8) 0.5595(8) 0.052(2) Uiso d . O
CB54 1 0.8449(9) 0.9088(11) 0.7336(11) 0.045(3) Uiso d . C
HB54 1 0.8385(9) 0.8432(11) 0.7273(11) 0.054 Uiso calc R H
OB54 1 0.8597(7) 0.9585(8) 0.8306(8) 0.051(2) Uiso d . O
CB64 1 0.9235(10) 0.9478(12) 0.7255(13) 0.059(4) Uiso d . C
HB6G 1 0.9720(10) 0.9448(12) 0.7805(13) 0.070 Uiso calc R H
HB6H 1 0.9213(10) 0.9106(12) 0.6644(13) 0.070 Uiso calc R H
OB64 1 0.9318(9) 1.0400(9) 0.7265(12) 0.090(4) Uani d . O
CB15 1 0.7567(10) 0.8853(11) 0.4876(12) 0.052(4) Uiso d . C
HB15 1 0.7734(10) 0.9532(11) 0.5127(12) 0.062 Uiso calc R H
CB25 1 0.6752(10) 0.8542(11) 0.3949(12) 0.049(4) Uiso d . C
HB25 1 0.6847(10) 0.8819(11) 0.3477(12) 0.059 Uiso calc R H
OB25 1 0.6131(7) 0.8873(8) 0.4144(9) 0.054(2) Uani d . O
CB35 1 0.6504(10) 0.7508(11) 0.3486(12) 0.050(3) Uiso d . C
HB35 1 0.6412(10) 0.7211(11) 0.3946(12) 0.060 Uiso calc R H
OB35 1 0.5750(7) 0.7209(8) 0.2574(9) 0.058(3) Uani d . O
CB45 1 0.7212(9) 0.7246(10) 0.3295(11) 0.045(3) Uiso d . C
HB45 1 0.7295(9) 0.7515(10) 0.2812(11) 0.054 Uiso calc R H
OB45 1 0.6965(7) 0.6233(8) 0.2904(8) 0.048(2) Uiso d . O
CB55 1 0.8004(10) 0.7576(12) 0.4256(13) 0.060(4) Uiso d . C
HB55 1 0.7913(10) 0.7289(12) 0.4724(13) 0.073 Uiso calc R H
OB55 1 0.8205(8) 0.8573(8) 0.4667(9) 0.063(3) Uiso d . O
CB65 1 0.8744(13) 0.7364(15) 0.4131(16) 0.085(5) Uiso d . C
HB6I 1 0.9245(13) 0.7645(15) 0.4758(16) 0.102 Uiso calc R H
HB6J 1 0.8661(13) 0.6699(15) 0.3937(16) 0.102 Uiso calc R H
OB65 1 0.8851(12) 0.7706(13) 0.3403(17) 0.139(7) Uani d . O
CB16 1 0.6963(9) 0.5827(10) 0.1976(11) 0.045(3) Uiso d . C
HB16 1 0.7027(9) 0.6315(10) 0.1681(11) 0.054 Uiso calc R H
CB26 1 0.6140(9) 0.5135(10) 0.1306(11) 0.047(3) Uiso d . C
HB26 1 0.6133(9) 0.4859(10) 0.0665(11) 0.056 Uiso calc R H
OB26 1 0.5463(7) 0.5556(8) 0.1150(9) 0.055(2) Uani d . O
CB36 1 0.6035(10) 0.4377(11) 0.1769(12) 0.050(3) Uiso d . C
HB36 1 0.6034(10) 0.4642(11) 0.2408(12) 0.060 Uiso calc R H
OB36 1 0.5269(7) 0.3664(8) 0.1116(10) 0.063(3) Uani d . O
CB46 1 0.6745(9) 0.3964(10) 0.1917(11) 0.040(3) Uiso d . C
HB46 1 0.6699(9) 0.3623(10) 0.1271(11) 0.048 Uiso calc R H
OB46 1 0.6682(7) 0.3327(8) 0.2468(8) 0.050(2) Uiso d . O
CB56 1 0.7592(9) 0.4688(10) 0.2518(12) 0.049(3) Uiso d . C
HB56 1 0.7674(9) 0.4945(10) 0.3200(12) 0.059 Uiso calc R H
OB56 1 0.7620(7) 0.5431(8) 0.2088(9) 0.052(2) Uiso d . O
CB66 1 0.8317(11) 0.4333(13) 0.2533(13) 0.066(4) Uiso d . C
HB6K 1 0.8828(11) 0.4841(13) 0.2896(13) 0.079 Uiso calc R H
HB6L 1 0.8370(11) 0.3878(13) 0.2878(13) 0.079 Uiso calc R H
OB66 1 0.8220(10) 0.3923(10) 0.1560(13) 0.094(4) Uani d . O
CB17 1 0.6714(10) 0.2414(11) 0.2085(12) 0.056(4) Uiso d . C
HB17 1 0.6724(10) 0.2335(11) 0.1442(12) 0.067 Uiso calc R H
CB27 1 0.5938(10) 0.1735(12) 0.1941(12) 0.058(4) Uiso d . C
HB27 1 0.5958(10) 0.1105(12) 0.1670(12) 0.070 Uiso calc R H
OB27 1 0.5208(8) 0.1873(9) 0.1264(9) 0.068(3) Uani d . O
CB37 1 0.5927(9) 0.1837(10) 0.2936(11) 0.046(3) Uiso d . C
HB37 1 0.5889(9) 0.2458(10) 0.3207(11) 0.055 Uiso calc R H
OB37 1 0.5210(7) 0.1153(8) 0.2800(9) 0.065(3) Uani d . O
CB47 1 0.6742(10) 0.1701(11) 0.3651(12) 0.050(3) Uiso d . C
HB47 1 0.6759(10) 0.1063(11) 0.3413(12) 0.060 Uiso calc R H
OB47 1 0.6746(7) 0.1878(7) 0.4598(8) 0.048(2) Uiso d . O
CB57 1 0.7483(11) 0.2364(13) 0.3719(13) 0.063(4) Uiso d . C
HB57 1 0.7506(11) 0.3003(13) 0.4030(13) 0.076 Uiso calc R H
OB57 1 0.7436(8) 0.2249(9) 0.2736(10) 0.068(3) Uiso d . O
CB67 1 0.8318(14) 0.2152(16) 0.4310(17) 0.090(6) Uiso d . C
O67A* 0.78(4) 0.8299(15) 0.127(2) 0.3906(19) 0.140(11) Uani d P O
O67B* 0.22(4) 0.895(4) 0.260(4) 0.424(4) 0.08(2) Uiso d P O
O161 0.77 0.094(4) 0.890(4) 0.905(4) 0.30(3) Uani d P O
O162 1 0.035(4) 0.535(3) 0.830(3) 0.33(3) Uani d . O
O163 1 0.109(4) 0.730(4) 0.963(3) 0.37(4) Uani d . O
O164 1 0.1835(15) -0.0067(14) 0.7190(16) 0.150(7) Uani d . O
O16A 0.85 0.270(3) 0.833(5) -0.028(4) 0.35(3) Uani d P O
O16B 0.97 1.074(4) 0.816(3) 0.692(5) 0.42(4) Uani d P O
O166 1 0.0635(10) 0.0925(10) 0.6854(15) 0.112(5) Uani d . O
O167 1 0.0367(9) 0.8433(10) 0.2249(11) 0.095(4) Uani d . O
O121 0.96 0.401(3) 0.9059(18) 0.185(3) 0.248(17) Uani d P O
O122 1 0.342(2) 0.095(2) 0.850(2) 0.240(14) Uani d . O
O123 1 0.469(2) 0.7598(18) 0.0578(17) 0.212(13) Uani d . O
O125 1 0.576(4) 0.978(3) 0.008(3) 0.46(4) Uani d . O
O127 1 0.4801(16) 0.0596(12) 0.7515(15) 0.174(10) Uani d . O
O261 1 0.8981(12) 0.1942(14) -0.0106(13) 0.123(6) Uani d . O
O262 1 -0.001(2) 0.368(2) 0.129(3) 0.221(13) Uani d . O
O263 0.21 0.889(4) -0.004(5) 0.170(5) 0.10(2) Uiso d P O
O265 1 0.9679(12) 0.6814(15) 0.2518(15) 0.110(5) Uani d . O
O266 1 0.7904(16) 0.2054(17) 0.0694(18) 0.142(7) Uani d . O
O26A 1 -0.042(3) 0.021(4) 0.482(3) 0.32(4) Uani d . O
O26B 1 -0.113(3) 0.150(4) 0.236(3) 0.29(2) Uani d . O
O222 0.92 0.5069(18) 0.2424(17) 0.9329(16) 0.168(12) Uani d P O
O223 0.68 0.602(4) 0.781(3) 0.109(4) 0.25(2) Uani d P O
O224 1 0.643(2) 0.104(2) 0.918(3) 0.225(13) Uani d . O
O225 0.76 0.544(2) 0.932(2) 0.244(2) 0.155(9) Uiso d P O
O227 0.96 0.395(4) 0.009(5) -0.002(5) 0.34(3) Uiso d P O
O1 0.42 0.847(12) -0.104(16) 0.211(17) 0.31(11) Uiso d P O
O2 0.38 0.248(7) -0.041(8) 0.895(8) 0.25(4) Uiso d P O
CA1 0.83 0.096(2) 0.400(3) 0.313(3) 0.66(4) Uiso d PG C
CA2 0.83 0.186(2) 0.403(3) 0.373(3) 0.43(4) Uiso d PG C
CA3 0.83 0.243(2) 0.499(3) 0.430(3) 0.40(4) Uiso d PG C
CA4 0.83 0.282(2) 0.496(3) 0.352(3) 0.41(4) Uiso d PG C
CA5 0.83 0.322(2) 0.414(2) 0.365(3) 0.47(4) Uiso d PG C
CA6 0.83 0.405(2) 0.446(2) 0.362(2) 0.55(4) Uiso d PG C
CA7 0.83 0.445(2) 0.367(2) 0.357(3) 0.49(4) Uiso d PG C
CA8 0.83 0.537(2) 0.434(2) 0.391(2) 0.47(4) Uiso d PG C
CA9 0.83 0.602(2) 0.425(4) 0.487(2) 0.47(4) Uiso d PG C
OA1 0.83 0.091(3) 0.486(4) 0.327(5) 0.52(3) Uiso d PG O
OA2 0.83 0.029(3) 0.322(3) 0.282(4) 0.45(3) Uiso d PG O
CB1 0.77 1.011(2) 0.493(3) 0.496(3) 0.43(4) Uiso d PG C
CB2 0.77 0.944(2) 0.509(2) 0.535(2) 0.39(4) Uiso d PG C
CB3 0.77 0.937(3) 0.484(3) 0.626(3) 0.53(4) Uiso d PG C
CB4 0.77 0.866(3) 0.523(3) 0.638(3) 0.53(4) Uiso d PG C
CB5 0.77 0.789(2) 0.513(2) 0.552(3) 0.51(4) Uiso d PG C
CB6 0.77 0.769(2) 0.610(2) 0.594(3) 0.40(4) Uiso d PG C
CB7 0.77 0.724(3) 0.608(3) 0.668(3) 0.53(4) Uiso d PG C
CB8 0.77 0.636(3) 0.635(3) 0.615(4) 0.59(4) Uiso d PG C
CB9 0.77 0.556(3) 0.611(4) 0.627(4) 0.44(4) Uiso d PG C
OB1 0.77 1.056(3) 0.423(3) 0.496(4) 0.50(3) Uiso d PG O
OB2 0.77 1.037(3) 0.550(4) 0.464(4) 0.55(3) Uiso d PG O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
OA47 CA11 OA51 . . 109.4(10)
OA47 CA11 CA21 . . 108.9(11)
OA51 CA11 CA21 . . 110.1(12)
OA21 CA21 CA31 . . 113.5(13)
OA21 CA21 CA11 . . 109.1(13)
CA31 CA21 CA11 . . 110.3(13)
OA31 CA31 CA21 . . 111.4(13)
OA31 CA31 CA41 . . 110.5(12)
CA21 CA31 CA41 . . 109.9(13)
OA41 CA41 CA51 . . 109.2(11)
OA41 CA41 CA31 . . 106.1(11)
CA51 CA41 CA31 . . 111.3(12)
CA12 OA41 CA41 . . 117.9(11)
OA51 CA51 CA41 . . 112.5(12)
OA51 CA51 CA61 . . 105.5(14)
CA41 CA51 CA61 . . 113.9(15)
CA51 OA51 CA11 . . 114.2(11)
O61B CA61 O61A . . 95.(3)
O61B CA61 CA51 . . 114.(2)
O61A CA61 CA51 . . 117.(2)
CA61 O61A O61B . . 39.6(15)
CA61 O61B O61A . . 45.4(18)
OA52 CA12 OA41 . . 112.2(11)
OA52 CA12 CA22 . . 110.4(11)
OA41 CA12 CA22 . . 106.3(11)
OA22 CA22 CA32 . . 112.3(12)
OA22 CA22 CA12 . . 110.1(12)
CA32 CA22 CA12 . . 108.6(12)
OA32 CA32 CA22 . . 109.9(11)
OA32 CA32 CA42 . . 108.6(11)
CA22 CA32 CA42 . . 109.0(11)
OA42 CA42 CA52 . . 108.9(11)
OA42 CA42 CA32 . . 107.6(11)
CA52 CA42 CA32 . . 111.2(12)
CA13 OA42 CA42 . . 117.8(10)
OA52 CA52 CA42 . . 111.0(12)
OA52 CA52 CA62 . . 103.7(11)
CA42 CA52 CA62 . . 113.0(12)
CA12 OA52 CA52 . . 113.7(11)
OA62 CA62 CA52 . . 112.5(13)
OA42 CA13 OA53 . . 110.3(11)
OA42 CA13 CA23 . . 109.4(11)
OA53 CA13 CA23 . . 110.2(11)
OA23 CA23 CA33 . . 113.1(12)
OA23 CA23 CA13 . . 109.0(11)
CA33 CA23 CA13 . . 110.3(12)
OA33 CA33 CA43 . . 109.9(11)
OA33 CA33 CA23 . . 109.6(11)
CA43 CA33 CA23 . . 108.5(12)
OA43 CA43 CA33 . . 108.0(11)
OA43 CA43 CA53 . . 109.4(11)
CA33 CA43 CA53 . . 110.4(12)
CA14 OA43 CA43 . . 118.7(10)
OA53 CA53 CA63 . . 106.8(12)
OA53 CA53 CA43 . . 109.0(11)
CA63 CA53 CA43 . . 112.9(13)
CA13 OA53 CA53 . . 114.0(11)
OA63 CA63 CA53 . . 110.5(14)
OA54 CA14 OA43 . . 112.8(11)
OA54 CA14 CA24 . . 112.4(11)
OA43 CA14 CA24 . . 107.5(11)
OA24 CA24 CA34 . . 112.1(11)
OA24 CA24 CA14 . . 112.6(11)
CA34 CA24 CA14 . . 108.4(11)
OA34 CA34 CA24 . . 111.5(11)
OA34 CA34 CA44 . . 109.3(11)
CA24 CA34 CA44 . . 110.1(11)
OA44 CA44 CA54 . . 109.3(11)
OA44 CA44 CA34 . . 106.9(11)
CA54 CA44 CA34 . . 111.5(11)
CA15 OA44 CA44 . . 118.1(11)
OA54 CA54 CA64 . . 105.5(12)
OA54 CA54 CA44 . . 111.5(11)
CA64 CA54 CA44 . . 111.8(13)
CA14 OA54 CA54 . . 113.3(10)
OA64 CA64 CA54 . . 113.0(13)
OA55 CA15 OA44 . . 111.1(12)
OA55 CA15 CA25 . . 110.1(12)
OA44 CA15 CA25 . . 107.8(12)
OA25 CA25 CA35 . . 111.2(12)
OA25 CA25 CA15 . . 110.8(12)
CA35 CA25 CA15 . . 109.4(12)
OA35 CA35 CA25 . . 110.1(11)
OA35 CA35 CA45 . . 109.3(11)
CA25 CA35 CA45 . . 109.3(11)
OA45 CA45 CA55 . . 107.7(11)
OA45 CA45 CA35 . . 108.0(10)
CA55 CA45 CA35 . . 111.3(12)
CA16 OA45 CA45 . . 118.0(10)
OA55 CA55 CA65 . . 106.2(14)
OA55 CA55 CA45 . . 108.7(12)
CA65 CA55 CA45 . . 114.3(15)
CA15 OA55 CA55 . . 114.3(11)
O65A CA65 CA55 . . 109.(2)
O65A CA65 O65B . 1_455 115.(3)
CA55 CA65 O65B . 1_455 112.(2)
OA45 CA16 OA56 . . 110.8(10)
OA45 CA16 CA26 . . 108.1(11)
OA56 CA16 CA26 . . 110.2(11)
OA26 CA26 CA36 . . 112.7(11)
OA26 CA26 CA16 . . 110.1(11)
CA36 CA26 CA16 . . 109.1(11)
OA36 CA36 CA46 . . 109.7(12)
OA36 CA36 CA26 . . 110.0(12)
CA46 CA36 CA26 . . 108.9(12)
OA46 CA46 CA36 . . 106.9(11)
OA46 CA46 CA56 . . 106.6(11)
CA36 CA46 CA56 . . 111.1(12)
CA17 OA46 CA46 . . 116.6(11)
OA56 CA56 CA66 . . 105.6(11)
OA56 CA56 CA46 . . 109.2(10)
CA66 CA56 CA46 . . 112.8(12)
CA16 OA56 CA56 . . 113.6(10)
OA66 CA66 CA56 . . 113.0(13)
OA57 CA17 OA46 . . 111.7(12)
OA57 CA17 CA27 . . 109.6(12)
OA46 CA17 CA27 . . 108.5(12)
OA27 CA27 CA37 . . 111.6(12)
OA27 CA27 CA17 . . 110.4(12)
CA37 CA27 CA17 . . 109.0(12)
OA37 CA37 CA47 . . 107.0(11)
OA37 CA37 CA27 . . 109.7(12)
CA47 CA37 CA27 . . 109.1(12)
OA47 CA47 CA37 . . 107.8(12)
OA47 CA47 CA57 . . 110.0(12)
CA37 CA47 CA57 . . 108.6(12)
CA11 OA47 CA47 . . 118.2(11)
OA57 CA57 CA67 . . 104.8(13)
OA57 CA57 CA47 . . 110.6(12)
CA67 CA57 CA47 . . 113.9(14)
CA17 OA57 CA57 . . 116.5(12)
OA67 CA67 CA57 . . 110.7(14)
OB51 CB11 OB47 . . 112.9(10)
OB51 CB11 CB21 . . 110.2(11)
OB47 CB11 CB21 . . 108.2(10)
OB21 CB21 CB31 . . 111.6(11)
OB21 CB21 CB11 . . 110.8(11)
CB31 CB21 CB11 . . 108.8(11)
OB31 CB31 CB21 . . 109.8(11)
OB31 CB31 CB41 . . 110.3(11)
CB21 CB31 CB41 . . 107.9(11)
OB41 CB41 CB31 . . 106.9(10)
OB41 CB41 CB51 . . 107.4(10)
CB31 CB41 CB51 . . 110.3(11)
CB12 OB41 CB41 . . 117.9(10)
OB51 CB51 CB41 . . 109.9(11)
OB51 CB51 CB61 . . 106.1(11)
CB41 CB51 CB61 . . 112.3(12)
CB11 OB51 CB51 . . 113.9(10)
OB61 CB61 CB51 . . 112.4(13)
OB41 CB12 OB52 . . 110.7(10)
OB41 CB12 CB22 . . 109.7(11)
OB52 CB12 CB22 . . 109.5(11)
OB22 CB22 CB32 . . 111.6(11)
OB22 CB22 CB12 . . 109.0(11)
CB32 CB22 CB12 . . 110.2(12)
OB32 CB32 CB22 . . 110.6(11)
OB32 CB32 CB42 . . 108.0(11)
CB22 CB32 CB42 . . 107.8(11)
OB42 CB42 CB52 . . 110.3(11)
OB42 CB42 CB32 . . 107.3(10)
CB52 CB42 CB32 . . 110.0(11)
CB42 OB42 CB13 . . 119.2(10)
OB52 CB52 CB42 . . 111.7(11)
OB52 CB52 CB62 . . 103.3(11)
CB42 CB52 CB62 . . 111.8(12)
CB52 OB52 CB12 . . 113.7(10)
OB62 CB62 CB52 . . 112.5(13)
OB53 CB13 OB42 . . 110.6(11)
OB53 CB13 CB23 . . 112.5(11)
OB42 CB13 CB23 . . 108.4(11)
OB23 CB23 CB33 . . 114.0(12)
OB23 CB23 CB13 . . 111.6(11)
CB33 CB23 CB13 . . 108.3(12)
OB33 CB33 CB43 . . 108.8(11)
OB33 CB33 CB23 . . 109.4(11)
CB43 CB33 CB23 . . 110.1(12)
OB43 CB43 CB33 . . 107.7(11)
OB43 CB43 CB53 . . 106.1(11)
CB33 CB43 CB53 . . 110.1(12)
CB14 OB43 CB43 . . 116.7(10)
OB53 CB53 CB63 . . 106.4(13)
OB53 CB53 CB43 . . 109.2(11)
CB63 CB53 CB43 . . 115.6(13)
CB13 OB53 CB53 . . 114.1(11)
OB63 CB63 CB53 . . 106.2(16)
OB54 CB14 OB43 . . 110.3(10)
OB54 CB14 CB24 . . 108.8(11)
OB43 CB14 CB24 . . 105.7(11)
OB24 CB24 CB34 . . 112.6(11)
OB24 CB24 CB14 . . 109.9(11)
CB34 CB24 CB14 . . 111.0(12)
OB34 CB34 CB24 . . 110.5(11)
OB34 CB34 CB44 . . 108.9(11)
CB24 CB34 CB44 . . 109.5(12)
OB44 CB44 CB54 . . 110.0(11)
OB44 CB44 CB34 . . 106.4(11)
CB54 CB44 CB34 . . 110.4(11)
CB15 OB44 CB44 . . 119.1(11)
OB54 CB54 CB44 . . 112.0(11)
OB54 CB54 CB64 . . 104.9(11)
CB44 CB54 CB64 . . 112.4(12)
CB14 OB54 CB54 . . 115.5(10)
OB64 CB64 CB54 . . 111.1(13)
OB44 CB15 OB55 . . 112.4(12)
OB44 CB15 CB25 . . 109.7(12)
OB55 CB15 CB25 . . 110.8(12)
OB25 CB25 CB35 . . 113.6(12)
OB25 CB25 CB15 . . 110.8(12)
CB35 CB25 CB15 . . 110.1(12)
OB35 CB35 CB25 . . 110.6(12)
OB35 CB35 CB45 . . 110.0(12)
CB25 CB35 CB45 . . 108.4(12)
OB45 CB45 CB55 . . 109.5(11)
OB45 CB45 CB35 . . 106.5(11)
CB55 CB45 CB35 . . 109.6(12)
CB16 OB45 CB45 . . 117.3(10)
OB55 CB55 CB65 . . 107.4(14)
OB55 CB55 CB45 . . 108.7(12)
CB65 CB55 CB45 . . 113.2(14)
CB15 OB55 CB55 . . 112.4(12)
OB65 CB65 CB55 . . 110.5(17)
OB56 CB16 OB45 . . 111.9(11)
OB56 CB16 CB26 . . 111.4(11)
OB45 CB16 CB26 . . 108.7(11)
OB26 CB26 CB16 . . 111.3(11)
OB26 CB26 CB36 . . 110.2(11)
CB16 CB26 CB36 . . 108.3(12)
OB36 CB36 CB46 . . 108.5(12)
OB36 CB36 CB26 . . 110.1(12)
CB46 CB36 CB26 . . 108.4(12)
OB46 CB46 CB36 . . 106.9(11)
OB46 CB46 CB56 . . 108.3(11)
CB36 CB46 CB56 . . 112.3(11)
CB17 OB46 CB46 . . 117.5(11)
OB56 CB56 CB66 . . 105.1(12)
OB56 CB56 CB46 . . 110.0(11)
CB66 CB56 CB46 . . 114.1(13)
CB16 OB56 CB56 . . 113.4(10)
OB66 CB66 CB56 . . 111.7(14)
OB57 CB17 OB46 . . 110.8(12)
OB57 CB17 CB27 . . 110.0(13)
OB46 CB17 CB27 . . 108.7(12)
OB27 CB27 CB17 . . 110.7(13)
OB27 CB27 CB37 . . 111.0(13)
CB17 CB27 CB37 . . 109.5(13)
OB37 CB37 CB47 . . 110.3(11)
OB37 CB37 CB27 . . 109.2(12)
CB47 CB37 CB27 . . 108.9(12)
OB47 CB47 CB57 . . 110.0(12)
OB47 CB47 CB37 . . 107.6(11)
CB57 CB47 CB37 . . 109.8(12)
CB11 OB47 CB47 . . 118.9(10)
OB57 CB57 CB47 . . 110.2(13)
OB57 CB57 CB67 . . 104.5(14)
CB47 CB57 CB67 . . 111.4(15)
CB17 OB57 CB57 . . 113.0(12)
O67B CB67 O67A . . 100.(3)
O67B CB67 CB57 . . 113.(3)
O67A CB67 CB57 . . 111.6(19)
OA2 CA1 OA1 1_455 1_455 125.5
OA2 CA1 CA2 1_455 . 122.2
OA1 CA1 CA2 1_455 . 108.24(5)
CA3 CA2 CA1 . . 113.5
CA2 CA3 CA4 . . 92.5
CA5 CA4 CA3 . . 99.3
CA6 CA5 CA4 . . 102.9
CA7 CA6 CA5 . . 109.0
CA6 CA7 CA8 . . 94.2
CA9 CA8 CA7 . . 111.2
OB2 CB1 OB1 . . 109.0
OB2 CB1 CB2 . . 118.7
OB1 CB1 CB2 . . 132.1
CB1 CB2 CB3 . . 127.6
CB4 CB3 CB2 . . 106.0
CB5 CB4 CB3 . . 121.6
CB4 CB5 CB6 . . 99.6
CB5 CB6 CB7 . . 115.6
CB8 CB7 CB6 . . 105.6
CB9 CB8 CB7 . . 128.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
CA11 OA47 . 1.42(2)
CA11 OA51 . 1.45(2)
CA11 CA21 . 1.52(2)
CA21 OA21 . 1.41(2)
CA21 CA31 . 1.52(2)
CA31 OA31 . 1.40(2)
CA31 CA41 . 1.52(2)
CA41 OA41 . 1.46(2)
CA41 CA51 . 1.49(2)
OA41 CA12 . 1.42(2)
CA51 OA51 . 1.43(2)
CA51 CA61 . 1.49(3)
CA61 O61B . 1.15(3)
CA61 O61A . 1.28(3)
O61A O61B . 1.80(4)
CA12 OA52 . 1.40(2)
CA12 CA22 . 1.53(2)
CA22 OA22 . 1.45(2)
CA22 CA32 . 1.49(2)
CA32 OA32 . 1.44(2)
CA32 CA42 . 1.50(2)
CA42 OA42 . 1.45(2)
CA42 CA52 . 1.51(2)
OA42 CA13 . 1.40(2)
CA52 OA52 . 1.45(2)
CA52 CA62 . 1.54(2)
CA62 OA62 . 1.40(2)
CA13 OA53 . 1.43(2)
CA13 CA23 . 1.52(2)
CA23 OA23 . 1.41(2)
CA23 CA33 . 1.52(2)
CA33 OA33 . 1.43(2)
CA33 CA43 . 1.50(2)
CA43 OA43 . 1.44(2)
CA43 CA53 . 1.52(2)
OA43 CA14 . 1.42(2)
CA53 OA53 . 1.44(2)
CA53 CA63 . 1.49(2)
CA63 OA63 . 1.42(2)
CA14 OA54 . 1.40(2)
CA14 CA24 . 1.51(2)
CA24 OA24 . 1.41(2)
CA24 CA34 . 1.51(2)
CA34 OA34 . 1.44(2)
CA34 CA44 . 1.51(2)
CA44 OA44 . 1.44(2)
CA44 CA54 . 1.52(2)
OA44 CA15 . 1.42(2)
CA54 OA54 . 1.43(2)
CA54 CA64 . 1.48(2)
CA64 OA64 . 1.44(2)
CA15 OA55 . 1.40(2)
CA15 CA25 . 1.53(2)
CA25 OA25 . 1.43(2)
CA25 CA35 . 1.50(2)
CA35 OA35 . 1.45(2)
CA35 CA45 . 1.50(2)
CA45 OA45 . 1.46(2)
CA45 CA55 . 1.50(2)
OA45 CA16 . 1.42(2)
CA55 OA55 . 1.47(2)
CA55 CA65 . 1.48(3)
CA65 O65A . 1.40(5)
CA65 O65B 1_455 1.46(4)
O65B CA65 1_655 1.46(4)
CA16 OA56 . 1.42(2)
CA16 CA26 . 1.52(2)
CA26 OA26 . 1.42(2)
CA26 CA36 . 1.50(2)
CA36 OA36 . 1.43(2)
CA36 CA46 . 1.50(2)
CA46 OA46 . 1.47(2)
CA46 CA56 . 1.53(2)
OA46 CA17 . 1.42(2)
CA56 OA56 . 1.46(2)
CA56 CA66 . 1.51(2)
CA66 OA66 . 1.43(2)
CA17 OA57 . 1.40(2)
CA17 CA27 . 1.51(2)
CA27 OA27 . 1.40(2)
CA27 CA37 . 1.50(2)
CA37 OA37 . 1.47(2)
CA37 CA47 . 1.50(2)
CA47 OA47 . 1.45(2)
CA47 CA57 . 1.53(2)
CA57 OA57 . 1.42(2)
CA57 CA67 . 1.49(2)
CA67 OA67 . 1.47(2)
CB11 OB51 . 1.38(2)
CB11 OB47 . 1.40(2)
CB11 CB21 . 1.53(2)
CB21 OB21 . 1.43(2)
CB21 CB31 . 1.50(2)
CB31 OB31 . 1.42(2)
CB31 CB41 . 1.51(2)
CB41 OB41 . 1.46(2)
CB41 CB51 . 1.53(2)
OB41 CB12 . 1.40(2)
CB51 OB51 . 1.43(2)
CB51 CB61 . 1.54(2)
CB61 OB61 . 1.41(2)
CB12 OB52 . 1.43(2)
CB12 CB22 . 1.50(2)
CB22 OB22 . 1.43(2)
CB22 CB32 . 1.49(2)
CB32 OB32 . 1.44(2)
CB32 CB42 . 1.52(2)
CB42 OB42 . 1.43(2)
CB42 CB52 . 1.50(2)
OB42 CB13 . 1.44(2)
CB52 OB52 . 1.42(2)
CB52 CB62 . 1.56(2)
CB62 OB62 . 1.37(2)
CB13 OB53 . 1.40(2)
CB13 CB23 . 1.51(2)
CB23 OB23 . 1.38(2)
CB23 CB33 . 1.51(2)
CB33 OB33 . 1.44(2)
CB33 CB43 . 1.49(2)
CB43 OB43 . 1.47(2)
CB43 CB53 . 1.54(2)
OB43 CB14 . 1.43(2)
CB53 OB53 . 1.43(2)
CB53 CB63 . 1.49(2)
CB63 OB63 . 1.41(3)
CB14 OB54 . 1.42(2)
CB14 CB24 . 1.52(2)
CB24 OB24 . 1.45(2)
CB24 CB34 . 1.47(2)
CB34 OB34 . 1.45(2)
CB34 CB44 . 1.51(2)
CB44 OB44 . 1.45(2)
CB44 CB54 . 1.51(2)
OB44 CB15 . 1.39(2)
CB54 OB54 . 1.42(2)
CB54 CB64 . 1.51(2)
CB64 OB64 . 1.40(2)
CB15 OB55 . 1.42(2)
CB15 CB25 . 1.50(2)
CB25 OB25 . 1.41(2)
CB25 CB35 . 1.50(2)
CB35 OB35 . 1.43(2)
CB35 CB45 . 1.52(2)
CB45 OB45 . 1.46(2)
CB45 CB55 . 1.51(2)
OB45 CB16 . 1.43(2)
CB55 OB55 . 1.45(2)
CB55 CB65 . 1.50(3)
CB65 OB65 . 1.41(3)
CB16 OB56 . 1.39(2)
CB16 CB26 . 1.48(2)
CB26 OB26 . 1.44(2)
CB26 CB36 . 1.53(2)
CB36 OB36 . 1.43(2)
CB36 CB46 . 1.49(2)
CB46 OB46 . 1.46(2)
CB46 CB56 . 1.52(2)
OB46 CB17 . 1.42(2)
CB56 OB56 . 1.45(2)
CB56 CB66 . 1.49(2)
CB66 OB66 . 1.42(2)
CB17 OB57 . 1.41(2)
CB17 CB27 . 1.51(2)
CB27 OB27 . 1.41(2)
CB27 CB37 . 1.52(2)
CB37 OB37 . 1.44(2)
CB37 CB47 . 1.54(2)
CB47 OB47 . 1.42(2)
CB47 CB57 . 1.50(2)
CB57 OB57 . 1.46(2)
CB57 CB67 . 1.56(3)
CB67 O67B . 1.29(6)
CB67 O67A . 1.35(3)
O263 O1 . 2.0(2)
CA1 OA2 1_455 1.40
CA1 OA1 1_455 1.32
CA1 CA2 . 1.51
CA2 CA3 . 1.49
CA3 CA4 . 1.61
CA4 CA5 . 1.57
CA5 CA6 . 1.52
CA6 CA7 . 1.52
CA7 CA8 . 1.61
CA8 CA9 . 1.55
OA1 CA1 1_655 1.32(7)
OA2 CA1 1_655 1.40(6)
CB1 OB2 . 1.22
CB1 OB1 . 1.46
CB1 CB2 . 1.57
CB2 CB3 . 1.59
CB3 CB4 . 1.54
CB4 CB5 . 1.46
CB5 CB6 . 1.64
CB6 CB7 . 1.65
CB7 CB8 . 1.64
CB8 CB9 . 1.54
