#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:06:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180374 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/43/7204345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204345
loop_
_publ_author_name
'Yannakopoulou, Konstantina'
'Ripmeester, John A.'
'Mavridis, Irene M.'
_publ_section_title
;
 Release of the Prays oleae pheromone as a consequence of
 supramolecular structure: study of the
 ??-cyclodextrin-(Z)-tetradec-7-en-1-al complex by X-ray
 crystallography and NMR spectroscopy in the solid state and in
 solution
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1639
_journal_paper_doi               10.1039/b111632k
_journal_year                    2002
_chemical_formula_sum            'C103.6 H218.6 O92.5'
_chemical_formula_weight         2944.18
_chemical_name_common
'ß-Cyclodextrin/(Z)-7-Tetradecenal complex'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'isomorphous replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.86(2)
_cell_angle_beta                 101.91(2)
_cell_angle_gamma                103.77(3)
_cell_formula_units_Z            1
_cell_length_a                   15.475(7)
_cell_length_b                   15.466(8)
_cell_length_c                   15.720(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3445(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Image plate'
_diffrn_measurement_method       Rotation
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.65000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25138
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1550
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2517
_refine_ls_number_reflns         25138
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1401P)²+0.5705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                21255
_reflns_number_total             25138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111632k.txt
_cod_data_source_block           zal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+0.5705P] 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^)+(0.1401P)^2^+0.5705P] 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        3444.9(3)
_cod_database_code               7204345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
CA11 C 0.4450(3) 0.8206(3) 0.7319(3) 0.0467(7) Uani 1 d . . .
HA11 H 0.383(4) 0.837(4) 0.735(4) 0.058 Uiso 1 d . . .
CA21 C 0.4780(3) 0.8641(3) 0.6617(3) 0.0447(7) Uani 1 d . . .
HA21 H 0.479(4) 0.927(4) 0.675(4) 0.056 Uiso 1 d . . .
CA31 C 0.5738(3) 0.8573(3) 0.6610(3) 0.0375(5) Uani 1 d . . .
HA31 H 0.574(4) 0.790(4) 0.639(3) 0.047 Uiso 1 d . . .
CA41 C 0.6379(3) 0.9018(3) 0.7548(3) 0.0404(6) Uani 1 d . . .
HA41 H 0.635(4) 0.966(4) 0.777(4) 0.051 Uiso 1 d . . .
CA51 C 0.6001(3) 0.8573(4) 0.8223(3) 0.0547(10) Uani 1 d . . .
HA51 H 0.5990(3) 0.769(5) 0.8031(10) 0.068 Uiso 1 calc R . .
CA61 C 0.6554(4) 0.9040(9) 0.9181(3) 0.128(4) Uani 1 d D . .
H61A H 0.6348 0.8628 0.9535 0.160 Uiso 1 calc R A 1
H61B H 0.7187 0.9051 0.9200 0.160 Uiso 1 calc R A 1
OA21 O 0.4155(3) 0.8216(3) 0.5758(3) 0.0515(6) Uani 1 d . . .
HO21 H 0.3640 0.8258 0.5776 0.064 Uiso 1 calc R . .
OA31 O 0.6075(3) 0.9025(3) 0.6000(3) 0.0437(5) Uani 1 d . . .
HO31 H 0.6594 0.8982 0.6004 0.055 Uiso 1 calc R . .
OA41 O 0.7248(3) 0.8883(3) 0.7523(3) 0.0381(4) Uani 1 d . . .
OA51 O 0.5084(3) 0.8621(3) 0.8177(3) 0.0551(7) Uani 1 d . . .
OA61a O 0.6583(5) 0.9751(7) 0.9562(5) 0.081(3) Uani 0.58 d PD B 1
OA61b O 0.6323(7) 0.8882(8) 0.9886(6) 0.071(2) Uani 0.42 d PD B 2
CA12 C 0.8038(3) 0.9650(3) 0.7889(3) 0.0411(6) Uani 1 d . . .
HA12 H 0.790(4) 1.030(4) 0.815(4) 0.051 Uiso 1 d . . .
CA22 C 0.8562(3) 0.9709(3) 0.7171(3) 0.0428(6) Uani 1 d . . .
HA22 H 0.914(4) 1.029(4) 0.745(4) 0.054 Uiso 1 d . . .
CA32 C 0.8894(3) 0.8867(3) 0.6959(3) 0.0376(5) Uani 1 d . . .
HA32 H 0.837(4) 0.837(4) 0.670(4) 0.047 Uiso 1 d . . .
CA42 C 0.9468(3) 0.8773(3) 0.7824(3) 0.0359(5) Uani 1 d . . .
HA42 H 0.999(4) 0.925(4) 0.792(3) 0.045 Uiso 1 d . . .
CA52 C 0.8894(3) 0.8735(3) 0.8509(3) 0.0418(6) Uani 1 d . . .
HA52 H 0.833(4) 0.816(4) 0.824(4) 0.052 Uiso 1 d . . .
CA62 C 0.9404(4) 0.8676(4) 0.9403(3) 0.0568(10) Uani 1 d D . .
H62A H 0.9007 0.8676 0.9806 0.071 Uiso 1 calc R C 1
H62B H 0.9562 0.8100 0.9325 0.071 Uiso 1 calc R C 1
OA22 O 0.7998(3) 0.9822(3) 0.6400(3) 0.0463(5) Uani 1 d . . .
HO22 H 0.7943 0.9402 0.5960 0.058 Uiso 1 calc R . .
OA32 O 0.9436(3) 0.8943(3) 0.6336(3) 0.0439(5) Uani 1 d . . .
HO32 H 0.9610 0.8481 0.6229 0.055 Uiso 1 calc R . .
OA42 O 0.9701(3) 0.7937(3) 0.7617(2) 0.0357(4) Uani 1 d . . .
OA52 O 0.8605(3) 0.9554(3) 0.8672(3) 0.0442(5) Uani 1 d . . .
OA62a O 1.0198(3) 0.9403(4) 0.9783(3) 0.0548(9) Uani 0.75 d PD D 1
OA62b O 0.916(3) 0.899(3) 1.011(3) 0.166(14) Uiso 0.25 d PD D 2
CA13 C 1.0640(3) 0.7968(3) 0.7850(3) 0.0359(5) Uani 1 d . . .
HA13 H 1.100(4) 0.847(4) 0.802(3) 0.045 Uiso 1 d . . .
CA23 C 1.0825(3) 0.7426(3) 0.7020(3) 0.0384(5) Uani 1 d . . .
HA23 H 1.150(4) 0.743(4) 0.718(4) 0.048 Uiso 1 d . . .
CA33 C 1.0245(3) 0.6440(3) 0.6771(3) 0.0365(5) Uani 1 d . . .
HA33 H 0.968(4) 0.640(4) 0.665(3) 0.046 Uiso 1 d . . .
CA43 C 1.0454(3) 0.6052(3) 0.7569(3) 0.0378(5) Uani 1 d . . .
HA43 H 1.113(4) 0.601(4) 0.769(3) 0.047 Uiso 1 d . . .
CA53 C 1.0332(3) 0.6653(3) 0.8411(3) 0.0393(5) Uani 1 d . . .
HA53 H 0.969(4) 0.669(4) 0.837(4) 0.049 Uiso 1 d . . .
CA63 C 1.0668(4) 0.6373(3) 0.9254(3) 0.0505(8) Uani 1 d D . .
H63A H 1.0467 0.5616 0.9178 0.063 Uiso 1 d R . .
H63B H 1.0488 0.6739 0.9693 0.063 Uiso 1 d R . .
OA23 O 1.0643(3) 0.7829(3) 0.6299(3) 0.0443(5) Uani 1 d . . .
HO23 H 1.0968 0.8367 0.6449 0.055 Uiso 1 calc R . .
OA33 O 1.0454(3) 0.5922(3) 0.6026(3) 0.0414(5) Uani 1 d . . .
HO33 H 1.0134 0.5382 0.5890 0.052 Uiso 1 calc R . .
OA43 O 0.9819(3) 0.5160(3) 0.7340(3) 0.0444(5) Uani 1 d . . .
OA53 O 1.0847(3) 0.7589(3) 0.8581(2) 0.0367(4) Uani 1 d . . .
OA63a O 1.1606(14) 0.6410(18) 0.9457(14) 0.055(5) Uani 0.54 d PD E 1
OA63b O 1.1670(14) 0.655(2) 0.9437(18) 0.045(3) Uani 0.46 d PD E 2
CA14 C 1.0160(4) 0.4431(3) 0.7491(3) 0.0559(9) Uani 1 d . . .
HA14 H 1.086(5) 0.466(5) 0.771(5) 0.070 Uiso 1 d . . .
CA24 C 0.9850(4) 0.3671(3) 0.6607(3) 0.0509(8) Uani 1 d . . .
HA24 H 1.008(5) 0.316(4) 0.676(4) 0.064 Uiso 1 d . . .
CA34 C 0.8815(3) 0.3277(3) 0.6333(3) 0.0432(6) Uani 1 d . . .
HA34 H 0.855(4) 0.370(4) 0.628(4) 0.054 Uiso 1 d . . .
CA44 C 0.8515(4) 0.2937(3) 0.7085(3) 0.0576(10) Uani 1 d . . .
HA44 H 0.882(5) 0.248(5) 0.718(5) 0.072 Uiso 1 d . . .
CA54 C 0.8861(7) 0.3725(5) 0.7956(4) 0.105(3) Uani 1 d D . .
HA54 H 0.8635 0.4222 0.7784 0.131 Uiso 1 calc R F 1
CA64a C 0.8399(9) 0.3520(11) 0.8702(6) 0.102(5) Uani 0.61 d PD G 1
H64A H 0.8609 0.4045 0.9230 0.127 Uiso 0.61 calc PR G 1
H64B H 0.7731 0.3344 0.8488 0.127 Uiso 0.61 calc PR G 1
OA64a O 0.8738(13) 0.2713(13) 0.8895(8) 0.183(8) Uani 0.62 d PD G 1
CA64b C 0.8983(12) 0.3252(11) 0.8794(7) 0.073(4) Uani 0.39 d PD . 2
HA64 H 0.8384 0.2877 0.8795 0.091 Uiso 0.39 calc PR . 2
HB64 H 0.9371 0.2850 0.8713 0.091 Uiso 0.39 calc PR . 2
OA64b O 0.9388(13) 0.3935(9) 0.9642(7) 0.106(5) Uani 0.38 d PD . 2
OA24 O 1.0171(3) 0.4036(3) 0.5936(3) 0.0471(5) Uani 1 d . . .
HO24 H 0.9731 0.3967 0.5509 0.059 Uiso 1 calc R . .
OA34 O 0.8525(3) 0.2526(3) 0.5538(3) 0.0495(5) Uani 1 d . . .
HO34 H 0.8688 0.2709 0.5126 0.062 Uiso 1 calc R . .
OA44 O 0.7543(3) 0.2614(3) 0.6845(3) 0.0543(7) Uani 1 d . . .
OA54 O 0.9852(5) 0.4084(3) 0.8162(3) 0.0933(17) Uani 1 d . . .
CA15 C 0.7133(4) 0.1712(3) 0.6885(3) 0.0507(8) Uani 1 d . . .
HA15 H 0.769(5) 0.143(4) 0.697(4) 0.063 Uiso 1 d . . .
CA25 C 0.6441(4) 0.1198(3) 0.5982(3) 0.0488(8) Uani 1 d . . .
HA25 H 0.624(4) 0.052(4) 0.605(4) 0.061 Uiso 1 d . . .
CA35 C 0.5683(4) 0.1651(3) 0.5834(3) 0.0461(7) Uani 1 d . . .
HA35 H 0.595(4) 0.225(4) 0.576(4) 0.058 Uiso 1 d . . .
CA45 C 0.5257(4) 0.1694(3) 0.6616(3) 0.0461(7) Uani 1 d . . .
HA45 H 0.499(4) 0.115(5) 0.656(4) 0.058 Uiso 1 d . . .
CA55 C 0.5979(4) 0.2143(3) 0.7515(3) 0.0551(9) Uani 1 d . . .
HA55 H 0.611(5) 0.278(5) 0.764(5) 0.069 Uiso 1 d . . .
CA65 C 0.5587(5) 0.2030(5) 0.8305(4) 0.0761(16) Uani 1 d D . .
H65A H 0.6053 0.2367 0.8867 0.095 Uiso 1 calc R H 1
H65B H 0.5065 0.2278 0.8280 0.095 Uiso 1 calc R H 1
OA25 O 0.6880(3) 0.1175(3) 0.5276(3) 0.0524(6) Uani 1 d . . .
HO25 H 0.7433 0.1447 0.5485 0.066 Uiso 1 calc R . .
OA35 O 0.4984(3) 0.1140(3) 0.5033(3) 0.0498(6) Uani 1 d . . .
H35A H 0.5211 0.1091 0.4604 0.062 Uiso 1 calc R . .
OA45 O 0.4611(3) 0.2217(3) 0.6487(3) 0.0519(6) Uani 1 d . . .
OA55 O 0.6697(3) 0.1718(3) 0.7585(3) 0.0554(7) Uani 1 d . . .
OA65a O 0.5298(5) 0.1074(5) 0.8271(4) 0.0735(14) Uani 0.74 d PD I 1
OA65b O 0.6174(15) 0.2604(17) 0.9219(9) 0.098(6) Uani 0.26 d PD I 2
CA16 C 0.3707(4) 0.1841(3) 0.6520(4) 0.0573(10) Uani 1 d . . .
HA16 H 0.363(5) 0.119(5) 0.654(5) 0.072 Uiso 1 d . . .
CA26 C 0.3049(4) 0.1887(3) 0.5677(3) 0.0492(7) Uani 1 d . . .
HA26 H 0.240(5) 0.158(4) 0.564(4) 0.061 Uiso 1 d . . .
CA36 C 0.3142(3) 0.2881(3) 0.5688(3) 0.0387(5) Uani 1 d . . .
HA36 H 0.373(4) 0.308(4) 0.566(4) 0.048 Uiso 1 d . . .
CA46 C 0.2986(3) 0.3382(3) 0.6549(3) 0.0423(6) Uani 1 d . . .
HA46 H 0.238(4) 0.309(4) 0.658(4) 0.053 Uiso 1 d . . .
CA56 C 0.3644(4) 0.3281(4) 0.7364(3) 0.0544(9) Uani 1 d . . .
HA56 H 0.417(5) 0.363(5) 0.735(5) 0.068 Uiso 1 d . . .
CA66 C 0.3439(7) 0.3683(7) 0.8237(4) 0.105(3) Uani 1 d D . .
H66A H 0.3948 0.3765 0.8753 0.131 Uiso 1 calc R J 1
H66B H 0.3324 0.4274 0.8244 0.131 Uiso 1 calc R J 1
OA26 O 0.3204(3) 0.1405(3) 0.4885(3) 0.0548(6) Uani 1 d . . .
HO26 H 0.3149 0.0866 0.4892 0.068 Uiso 1 calc R . .
OA36 O 0.2480(3) 0.2926(3) 0.4927(3) 0.0454(5) Uani 1 d . . .
HO36 H 0.2533 0.3468 0.4934 0.057 Uiso 1 calc R . .
OA46 O 0.3167(3) 0.4328(3) 0.6575(3) 0.0375(4) Uani 1 d . . .
OA56 O 0.3541(4) 0.2327(3) 0.7308(3) 0.0657(9) Uani 1 d . . .
OA66a O 0.2581(12) 0.2970(7) 0.8243(9) 0.112(6) Uani 0.37 d PD K 1
OA66b O 0.2587(10) 0.3718(8) 0.8263(8) 0.079(3) Uani 0.37 d PD . 2
OA66c O 0.418(2) 0.3801(19) 0.8993(9) 0.160(12) Uani 0.34 d PD K 3
CA17 C 0.2461(3) 0.4751(3) 0.6646(3) 0.0435(6) Uani 1 d . . .
HA17 H 0.194(4) 0.427(4) 0.671(4) 0.054 Uiso 1 d . . .
CA27 C 0.2328(3) 0.5222(3) 0.5895(3) 0.0437(6) Uani 1 d . . .
HA27 H 0.188(4) 0.545(4) 0.592(4) 0.055 Uiso 1 d . . .
CA37 C 0.3211(3) 0.5955(3) 0.5988(3) 0.0406(6) Uani 1 d . . .
HA37 H 0.377(4) 0.569(4) 0.598(4) 0.051 Uiso 1 d . . .
CA47 C 0.3475(3) 0.6634(3) 0.6920(3) 0.0407(6) Uani 1 d . . .
HA47 H 0.299(4) 0.692(4) 0.692(4) 0.051 Uiso 1 d . . .
CA57 C 0.3526(3) 0.6130(3) 0.7657(3) 0.0434(6) Uani 1 d . . .
HA57 H 0.409(4) 0.590(4) 0.780(4) 0.054 Uiso 1 d . . .
CA67 C 0.3652(4) 0.6761(4) 0.8579(3) 0.0521(8) Uani 1 d . . .
HA1 H 0.419(5) 0.723(5) 0.876(4) 0.065 Uiso 1 d . . .
HA2 H 0.380(5) 0.643(5) 0.901(4) 0.065 Uiso 1 d . . .
OA27 O 0.2045(3) 0.4569(3) 0.5037(3) 0.0449(5) Uani 1 d . . .
HO27 H 0.2006 0.4051 0.5105 0.056 Uiso 1 calc R . .
OA37 O 0.3070(3) 0.6425(3) 0.5316(3) 0.0488(6) Uani 1 d . . .
H37A H 0.3527 0.6865 0.5409 0.061 Uiso 1 calc R . .
OA47 O 0.4356(3) 0.7253(3) 0.7045(3) 0.0401(4) Uani 1 d . . .
OA57 O 0.2697(3) 0.5402(3) 0.7494(3) 0.0470(5) Uani 1 d . . .
OA67 O 0.2942(3) 0.7204(3) 0.8572(3) 0.0552(7) Uani 1 d . . .
HO67 H 0.240(5) 0.678(5) 0.872(4) 0.069 Uiso 1 d . . .
CB11 C 0.3272(3) 0.7026(3) 0.2212(3) 0.0470(8) Uani 1 d . . .
HB11 H 0.314(4) 0.767(4) 0.218(4) 0.059 Uiso 1 d . . .
CB21 C 0.2836(3) 0.6700(3) 0.2911(3) 0.0446(7) Uani 1 d . . .
HB21 H 0.224(4) 0.662(4) 0.280(4) 0.056 Uiso 1 d . . .
CB31 C 0.2909(3) 0.5742(3) 0.2918(3) 0.0370(5) Uani 1 d . . .
HB31 H 0.358(2) 0.577(2) 0.312(2) 0.020(7) Uiso 1 d . . .
CB41 C 0.2465(3) 0.5104(3) 0.1979(3) 0.0409(6) Uani 1 d . . .
HB41 H 0.183(4) 0.514(4) 0.178(4) 0.051 Uiso 1 d . . .
CB51 C 0.2915(4) 0.5477(3) 0.1303(3) 0.0551(10) Uani 1 d . . .
HB51 H 0.355(5) 0.5485(3) 0.1441(11) 0.069 Uiso 1 calc R . .
CB61 C 0.2438(8) 0.4922(4) 0.0346(3) 0.121(4) Uani 1 d D . .
H611 H 0.2803 0.5155 -0.0036 0.151 Uiso 1 calc R L 1
H612 H 0.2448 0.4289 0.0301 0.151 Uiso 1 calc R L 1
OB21 O 0.3265(3) 0.7329(3) 0.3766(3) 0.0495(6) Uani 1 d . . .
HH21 H 0.3197 0.7062 0.4159 0.062 Uiso 1 calc R . .
OB31 O 0.2456(3) 0.5405(3) 0.3525(3) 0.0438(5) Uani 1 d . . .
HH31 H 0.2696 0.5750 0.4035 0.055 Uiso 1 calc R . .
OB41 O 0.2599(3) 0.4230(2) 0.2002(3) 0.0375(4) Uani 1 d . . .
OB51 O 0.2860(3) 0.6397(3) 0.1348(3) 0.0553(8) Uani 1 d . . .
OB61a O 0.1641(8) 0.4903(4) 0.0030(6) 0.135(5) Uani 0.60 d PD M 1
OB61b O 0.2624(9) 0.5177(7) -0.0362(6) 0.071(2) Uani 0.40 d PD M 2
CB12 C 0.1833(3) 0.3440(3) 0.1640(3) 0.0404(6) Uani 1 d . . .
HB12 H 0.128(4) 0.357(4) 0.139(4) 0.051 Uiso 1 d . . .
CB22 C 0.1773(3) 0.2919(3) 0.2357(3) 0.0421(6) Uani 1 d . . .
HB22 H 0.120(4) 0.238(4) 0.207(4) 0.053 Uiso 1 d . . .
CB32 C 0.2614(3) 0.2587(3) 0.2566(3) 0.0376(5) Uani 1 d . . .
HB32 H 0.320(4) 0.317(4) 0.287(3) 0.047 Uiso 1 d . . .
CB42 C 0.2707(3) 0.2011(3) 0.1705(3) 0.0363(5) Uani 1 d . . .
HB42 H 0.218(4) 0.147(4) 0.149(3) 0.045 Uiso 1 d . . .
CB52 C 0.2746(4) 0.2584(3) 0.1019(3) 0.0422(6) Uani 1 d . . .
HB52 H 0.335(4) 0.325(4) 0.131(4) 0.053 Uiso 1 d . . .
CB62 C 0.2797(5) 0.2071(4) 0.0122(3) 0.0599(11) Uani 1 d . . .
H621 H 0.2794 0.2468 -0.0282 0.075 Uiso 1 calc R . .
H622 H 0.3373 0.1913 0.0196 0.075 Uiso 1 calc R . .
OB22 O 0.1658(3) 0.3482(3) 0.3132(3) 0.0462(5) Uani 1 d . . .
HH22 H 0.2078 0.3536 0.3572 0.058 Uiso 1 calc R . .
OB32 O 0.2535(3) 0.2046(3) 0.3189(3) 0.0437(5) Uani 1 d . . .
HH32 H 0.2996 0.1869 0.3298 0.055 Uiso 1 calc R . .
OB42 O 0.3543(3) 0.1780(2) 0.1911(2) 0.0357(4) Uani 1 d . . .
OB52 O 0.1928(3) 0.2876(3) 0.0857(3) 0.0445(5) Uani 1 d . . .
OB62 O 0.2076(4) 0.1283(3) -0.0255(3) 0.0695(10) Uani 1 d . . .
CB13 C 0.3511(3) 0.0840(3) 0.1674(3) 0.0355(5) Uani 1 d . . .
HB13 H 0.300(4) 0.046(4) 0.149(3) 0.044 Uiso 1 d . . .
CB23 C 0.4052(3) 0.0654(3) 0.2505(3) 0.0386(6) Uani 1 d . . .
HB23 H 0.411(4) 0.002(4) 0.237(4) 0.048 Uiso 1 d . . .
CB33 C 0.5038(3) 0.1232(3) 0.2757(3) 0.0372(5) Uani 1 d . . .
HB33 H 0.501(4) 0.181(4) 0.294(3) 0.046 Uiso 1 d . . .
CB43 C 0.5426(3) 0.1023(3) 0.1957(3) 0.0371(5) Uani 1 d . . .
HB43 H 0.559(4) 0.041(4) 0.194(3) 0.046 Uiso 1 d . . .
CB53 C 0.4824(3) 0.1145(3) 0.1114(3) 0.0389(5) Uani 1 d . . .
HB53 H 0.489(4) 0.182(4) 0.124(4) 0.049 Uiso 1 d . . .
CB63 C 0.5107(3) 0.0811(4) 0.0271(3) 0.0499(8) Uani 1 d D . .
H163 H 0.475(5) 0.100(4) -0.022(4) 0.062 Uiso 1 d . . .
H263 H 0.575(5) 0.108(4) 0.034(4) 0.062 Uiso 1 d . . .
OB23 O 0.3645(3) 0.0833(3) 0.3226(3) 0.0433(5) Uani 1 d . . .
HH23 H 0.3106 0.0510 0.3073 0.054 Uiso 1 calc R . .
OB33 O 0.5561(3) 0.1024(3) 0.3502(3) 0.0419(5) Uani 1 d . . .
HH33 H 0.6099 0.1343 0.3635 0.052 Uiso 1 calc R . .
OB43 O 0.6316(3) 0.1656(3) 0.2187(3) 0.0441(5) Uani 1 d . . .
OB53 O 0.3888(3) 0.0635(2) 0.0946(2) 0.0366(4) Uani 1 d . . .
OB63a O 0.508(2) -0.0099(17) 0.007(2) 0.060(6) Uani 0.50 d PD N 1
HO63 H 0.452(6) -0.049(5) -0.032(5) 0.075 Uiso 1 d . O 1
OB63b O 0.4943(19) -0.0192(14) 0.0088(16) 0.042(3) Uani 0.50 d PD N 2
CB14 C 0.7047(4) 0.1318(4) 0.2039(3) 0.0561(9) Uani 1 d . . .
HB14 H 0.691(5) 0.073(5) 0.177(5) 0.070 Uiso 1 d . . .
CB24 C 0.7808(4) 0.1627(3) 0.2927(3) 0.0489(7) Uani 1 d . . .
HB24 H 0.828(4) 0.131(4) 0.284(4) 0.061 Uiso 1 d . . .
CB34 C 0.8198(3) 0.2663(3) 0.3197(3) 0.0442(6) Uani 1 d . . .
HB34 H 0.762(8) 0.293(8) 0.325(7) 0.055 Uiso 0.52 d P . .
CB44 C 0.8548(4) 0.2957(4) 0.2440(3) 0.0603(11) Uani 1 d . . .
HB44 H 0.905(5) 0.271(5) 0.228(5) 0.075 Uiso 1 d . . .
CB54 C 0.7753(5) 0.2611(7) 0.1571(4) 0.104(3) Uani 1 d D . .
HB54 H 0.7259 0.2839 0.1746 0.130 Uiso 1 calc R P 1
CB64a C 0.7970(11) 0.3091(10) 0.0829(6) 0.099(5) Uani 0.55 d PD Q 1
H641 H 0.7443 0.2902 0.0304 0.123 Uiso 0.55 calc PR Q 1
H642 H 0.8165 0.3759 0.1056 0.123 Uiso 0.55 calc PR Q 1
OB64a O 0.8753(14) 0.2731(13) 0.0622(8) 0.192(10) Uani 0.55 d PD Q 1
CB64b C 0.8232(10) 0.2502(12) 0.0726(7) 0.084(5) Uani 0.45 d PD Q 2
H164 H 0.8607 0.3103 0.0729 0.105 Uiso 0.45 calc PR Q 2
H264 H 0.8630 0.2107 0.0794 0.105 Uiso 0.45 calc PR Q 2
OB64b O 0.7540(9) 0.2116(12) -0.0095(8) 0.120(6) Uani 0.45 d PD Q 2
OB24 O 0.7440(3) 0.1303(3) 0.3594(3) 0.0475(5) Uani 1 d . . .
HH24 H 0.7503 0.1743 0.4018 0.059 Uiso 1 calc R . .
OB34 O 0.8952(3) 0.2953(3) 0.3989(3) 0.0500(6) Uani 1 d . . .
HH34 H 0.9032 0.2499 0.4150 0.063 Uiso 1 calc R . .
OB44 O 0.8863(3) 0.3933(3) 0.2677(3) 0.0541(7) Uani 1 d . . .
OB54 O 0.7396(4) 0.1634(5) 0.1365(3) 0.0946(18) Uani 1 d . . .
CB15 C 0.9766(3) 0.4347(4) 0.2643(3) 0.0513(8) Uani 1 d . . .
HB15 H 1.007(2) 0.388(4) 0.2546(8) 0.064 Uiso 1 calc R . .
CB25 C 1.0280(3) 0.5037(4) 0.3544(3) 0.0484(8) Uani 1 d . . .
HB25 H 1.092(4) 0.532(4) 0.349(4) 0.060 Uiso 1 d . . .
CB35 C 0.9828(3) 0.5794(4) 0.3692(3) 0.0462(7) Uani 1 d . . .
HB35 H 0.924(4) 0.552(4) 0.373(4) 0.058 Uiso 1 d . . .
CB45 C 0.9788(3) 0.6222(4) 0.2912(3) 0.0477(8) Uani 1 d . . .
HB45 H 1.043(4) 0.655(4) 0.301(4) 0.060 Uiso 1 d . . .
CB55 C 0.9339(4) 0.5495(4) 0.2013(3) 0.0551(9) Uani 1 d . . .
H65 H 0.8681 0.5236 0.1959 0.069 Uiso 1 calc R . .
CB65 C 0.9444(5) 0.5882(5) 0.1218(4) 0.0767(16) Uani 1 d D . .
H651 H 0.9110 0.5412 0.0658 0.096 Uiso 1 calc R R 1
H652 H 0.9190 0.6400 0.1238 0.096 Uiso 1 calc R R 1
OB25 O 1.0306(3) 0.4596(3) 0.4250(3) 0.0524(6) Uani 1 d . . .
HH25 H 1.0070 0.4837 0.4619 0.065 Uiso 1 calc R . .
OB35 O 1.0336(3) 0.6495(3) 0.4496(3) 0.0501(6) Uani 1 d . . .
H35B H 1.0223 0.6324 0.4932 0.063 Uiso 1 calc R . .
OB45 O 0.9262(3) 0.6862(3) 0.3040(3) 0.0511(6) Uani 1 d . . .
OB55 O 0.9760(3) 0.4779(3) 0.1942(3) 0.0565(7) Uani 1 d . . .
OB65a O 1.0405(5) 0.6179(5) 0.1257(4) 0.0707(14) Uani 0.70 d PD S 1
H65O H 1.051(9) 0.669(9) 0.133(8) 0.088 Uiso 0.70 d P T 1
OB65b O 0.8858(19) 0.5293(17) 0.0296(10) 0.124(8) Uani 0.30 d PD S 2
CB16 C 0.9642(4) 0.7776(4) 0.3010(4) 0.0581(10) Uani 1 d . . .
HB16 H 1.027(5) 0.7868(8) 0.3006(4) 0.073 Uiso 1 calc R . .
CB26 C 0.9591(3) 0.8428(4) 0.3847(3) 0.0496(7) Uani 1 d . . .
HB26 H 0.992(4) 0.911(4) 0.382(4) 0.062 Uiso 1 d . . .
CB36 C 0.8599(3) 0.8339(3) 0.3842(3) 0.0387(5) Uani 1 d . . .
HB36 H 0.843(4) 0.779(4) 0.390(4) 0.048 Uiso 1 d . . .
CB46 C 0.8099(3) 0.8494(3) 0.2976(3) 0.0420(6) Uani 1 d . . .
HB46 H 0.838(4) 0.910(4) 0.300(4) 0.052 Uiso 1 d . . .
CB56 C 0.8202(4) 0.7840(4) 0.2162(3) 0.0543(9) Uani 1 d . . .
HB56 H 0.795(5) 0.735(5) 0.222(5) 0.068 Uiso 1 d . . .
CB66 C 0.7801(7) 0.8038(7) 0.1285(4) 0.107(3) Uani 1 d D . .
H661 H 0.7208 0.8149 0.1272 0.133 Uiso 1 calc R U 1
H662 H 0.7728 0.7531 0.0771 0.133 Uiso 1 calc R U 1
OB26 O 1.0080(3) 0.8272(3) 0.4641(3) 0.0542(6) Uani 1 d . . .
HH26 H 1.0617 0.8325 0.4630 0.068 Uiso 1 calc R . .
OB36 O 0.8558(3) 0.8999(3) 0.4600(3) 0.0451(5) Uani 1 d . . .
HH36 H 0.8016 0.8948 0.4593 0.056 Uiso 1 calc R . .
OB46 O 0.7152(3) 0.8313(3) 0.2952(3) 0.0380(4) Uani 1 d . . .
OB56 O 0.9151(3) 0.7936(4) 0.2220(3) 0.0667(9) Uani 1 d . . .
OB66a O 0.8525(7) 0.8911(12) 0.1291(9) 0.119(7) Uani 0.409(19) d PD V 1
OB66b O 0.7770(8) 0.8912(10) 0.1267(8) 0.057(4) Uani 0.254(16) d PD V 2
OB66c O 0.7706(17) 0.730(2) 0.0551(9) 0.132(13) Uani 0.30(2) d PD V 3
CB17 C 0.6731(3) 0.9021(3) 0.2882(3) 0.0430(7) Uani 1 d . . .
HB17 H 0.715(4) 0.950(4) 0.287(4) 0.054 Uiso 1 d . . .
CB27 C 0.6259(3) 0.9154(3) 0.3631(3) 0.0433(7) Uani 1 d . . .
HB27 H 0.594(4) 0.960(4) 0.350(4) 0.054 Uiso 1 d . . .
CB37 C 0.5525(3) 0.8270(3) 0.3534(3) 0.0403(6) Uani 1 d . . .
HB37 H 0.581(4) 0.777(4) 0.355(4) 0.050 Uiso 1 d . . .
CB47 C 0.4853(3) 0.8011(3) 0.2608(3) 0.0417(6) Uani 1 d . . .
HB47 H 0.456(4) 0.846(4) 0.265(4) 0.052 Uiso 1 d . . .
CB57 C 0.5352(3) 0.7954(3) 0.1868(3) 0.0428(6) Uani 1 d . . .
HB57 H 0.552(4) 0.739(4) 0.172(4) 0.053 Uiso 1 d . . .
CB67 C 0.4723(4) 0.7832(3) 0.0947(3) 0.0515(8) Uani 1 d . . .
HB1 H 0.517(5) 0.786(5) 0.049(4) 0.064 Uiso 1 d . . .
HB2 H 0.409(5) 0.733(5) 0.080(4) 0.064 Uiso 1 d . . .
OB27 O 0.6917(3) 0.9436(3) 0.4490(3) 0.0445(5) Uani 1 d . . .
HH27 H 0.7308 0.9916 0.4530 0.056 Uiso 1 calc R . .
OB37 O 0.5055(3) 0.8411(3) 0.4211(3) 0.0481(5) Uani 1 d . . .
HO37 H 0.4567 0.7998 0.4071 0.060 Uiso 1 calc R . .
OB47 O 0.4224(3) 0.7125(2) 0.2483(3) 0.0401(4) Uani 1 d . . .
OB57 O 0.6082(3) 0.8786(3) 0.2035(3) 0.0465(5) Uani 1 d . . .
OB67 O 0.4275(3) 0.8542(3) 0.0958(3) 0.0547(7) Uani 1 d . . .
H67O H 0.470(5) 0.904(5) 0.084(4) 0.068 Uiso 1 d . . .
O61Aa O 0.7333(16) 1.1240(9) 0.9144(6) 0.155(8) Uani 0.52 d P W 1
O61Ab O 0.6541(11) 1.0294(12) 0.9168(13) 0.079(5) Uani 0.25 d P X 2
O61Ac O 0.8493(16) 1.071(3) 0.037(2) 0.27(2) Uani 0.42 d P Y 3
O62Aa O 0.1985(3) 0.9493(3) 0.9760(3) 0.0434(5) Uani 1.00 d P Z 1
H62A' H 0.192(4) 1.000(4) 0.971(4) 0.054 Uiso 1 d . A 1
H62B' H 0.141(5) 0.939(4) 0.962(4) 0.054 Uiso 1 d . B 1
O62Ab O 0.0470(7) 0.9343(6) 0.1576(5) 0.088(2) Uani 0.70 d P C 2
O62Ac O 0.0899(10) 0.9740(12) 0.1482(9) 0.075(4) Uani 0.29 d P D 3
O62Ad O 0.0188(16) 0.1264(15) 1.0003(19) 0.088(7) Uani 0.22 d P . 4
O64Aa O -0.016(2) 0.203(2) 0.835(2) 0.131(8) Uiso 0.30 d P . 1
O64Ab O 0.082(2) 0.2993(12) 0.9124(18) 0.24(2) Uani 0.41 d P . 2
O65Aa O 0.3445(4) 0.0141(3) 0.7735(4) 0.0588(9) Uani 0.89 d P E 1
O65Ab O 0.338(4) 0.984(6) 0.800(4) 0.11(2) Uani 0.10 d P F 2
O66Aa O 0.1060(18) 0.2170(13) 0.765(2) 0.067(7) Uani 0.14 d P . 1
O66Ab O 0.480(3) 0.554(3) 0.003(2) 0.167(12) Uani 0.32 d P G 2
O66Ac O 0.135(2) 0.3522(18) 0.8365(15) 0.080(8) Uani 0.16 d P H 3
O67A O 0.3291(3) 0.9057(3) 0.8923(3) 0.0437(5) Uani 1 d . . .
O21A O 0.3697(3) 0.9508(3) 0.5032(3) 0.0563(7) Uani 0.90 d P . .
O22A O 0.9272(13) 0.1105(8) 0.6014(15) 0.148(7) Uani 0.50 d P . .
O23Aa O 0.2374(5) 0.8567(6) 0.6359(5) 0.0537(12) Uani 0.55 d P I 1
O23Ab O 0.225(2) 0.895(2) 0.620(2) 0.056(7) Uani 0.13 d P J 2
O23Ac O 0.243(3) 0.929(3) 0.6001(17) 0.219(18) Uani 0.43 d P K 3
O24A O 0.0644(5) 0.2567(5) 0.5114(8) 0.116(3) Uani 0.77 d P . .
O26Aa O 0.1501(18) 0.0413(10) 0.395(2) 0.147(11) Uani 0.36 d P . 1
O26Ab O 0.1709(13) -0.0137(13) 0.4562(12) 0.008(3) Uiso 0.06 d P . 2
O26Ac O 0.303(6) 0.920(6) 0.395(6) 0.13(2) Uiso 0.10 d P L 3
O26Ad O 0.1879(9) 0.9602(9) 0.4628(9) 0.052(2) Uiso 0.26 d P . 4
O35A O 0.4031(16) 0.9449(15) 0.4619(15) 0.027(3) Uiso 0.08 d P . .
O61B O 0.0244(10) 0.4150(16) 0.0382(7) 0.133(7) Uani 0.45 d P . .
O62Ba O 0.2132(7) 0.1008(7) 0.7951(5) 0.085(2) Uani 0.69 d P M 1
O62Bb O 0.042(7) 0.183(7) 1.010(6) 0.09(2) Uiso 0.06 d P . 2
O62Bc O 0.1735(11) 0.0578(10) 0.8027(8) 0.076(4) Uani 0.29 d P N 3
O62Bd O 0.0189(13) 0.1273(13) 0.9669(11) 0.067(4) Uiso 0.31 d P . 4
O64Ba O 0.942(3) 1.145(3) 0.126(3) 0.210(14) Uiso 0.38 d P . 1
O64Bb O 0.927(2) 1.188(2) 0.1012(19) 0.050(5) Uiso 0.10 d P . 2
O65Ba O 0.1338(4) 0.8019(4) 0.1784(4) 0.0607(9) Uani 0.91 d P O 1
O65Bb O 0.145(7) 0.824(4) 0.150(5) 0.21(4) Uani 0.16 d P P 2
O66Ba O -0.0662(14) 0.0397(15) 0.1859(14) 0.051(4) Uani 0.14 d P Q 1
O66Bb O 0.600(2) 0.664(3) 0.948(2) 0.214(15) Uani 0.43 d P R 2
O66Bc O 0.795(2) 1.0125(19) 0.1156(15) 0.087(8) Uani 0.18 d P S 3
O67B O 0.2423(3) 0.8187(3) 0.0603(3) 0.0438(5) Uani 1 d . . .
H67A H 0.234(4) 0.856(4) 0.021(4) 0.055 Uiso 1 d . . .
H67B H 0.304(4) 0.838(4) 0.074(4) 0.055 Uiso 1 d . . .
O21B O 0.1972(3) 0.7781(3) 0.4494(3) 0.0559(7) Uani 0.89 d P . .
O22B O 0.0409(11) 0.2219(14) 0.3578(15) 0.134(6) Uani 0.52 d P . .
O23Ba O 0.2888(5) 0.9097(4) 0.3169(4) 0.0654(13) Uani 0.65 d P T 1
O23Bb O 0.2312(17) 0.9151(16) 0.3444(11) 0.153(9) Uani 0.45 d P U 2
O24B O 0.8925(5) 0.0831(5) 0.4395(7) 0.103(3) Uani 0.66 d P . .
O26Ba O 0.1028(10) 0.0113(16) 0.585(2) 0.223(18) Uani 0.40 d P . 1
O26Bb O 0.1939(17) -0.0435(16) 0.5064(17) 0.043(4) Uiso 0.11 d P . 2
O32B O 0.1268(12) 0.0506(12) 0.3324(14) 0.113(6) Uani 0.42 d P . .
O34B O 0.016(3) 0.187(7) 0.3214(19) 0.32(6) Uani 0.29 d P . .
O35B O 0.2026(16) 0.7452(16) 0.4891(15) 0.023(4) Uiso 0.07 d P . .
OW1 O 0.029(3) 0.155(2) 0.628(3) 0.118(14) Uani 0.17 d P . .
OGa O 0.6670 0.5360 0.9240 0.438 Uiso 0.50 d P V 1
CG1a C 0.6420 0.5150 0.8390 0.374 Uiso 0.50 d P V 1
H1a H 0.6164 0.4545 0.8031 0.487 Uiso 0.50 calc P W 1
CG2a C 0.6580 0.5990 0.8010 0.317 Uiso 0.50 d P V 1
H2Aa H 0.7136 0.6470 0.8379 0.413 Uiso 0.50 calc P X 1
H2Ba H 0.6060 0.6241 0.7972 0.413 Uiso 0.50 calc P Y 1
CG3a C 0.6680 0.5600 0.7070 0.403 Uiso 0.50 d P V 1
H3Aa H 0.6995 0.6087 0.6842 0.524 Uiso 0.50 calc P Z 1
H3Ba H 0.7015 0.5144 0.7076 0.524 Uiso 0.50 calc P A 1
CG4a C 0.5680 0.5160 0.6510 0.273 Uiso 0.50 d P V 1
H4Aa H 0.5508 0.5505 0.6086 0.355 Uiso 0.50 calc P B 1
H4Ba H 0.5262 0.5126 0.6893 0.355 Uiso 0.50 calc P C 1
CG5a C 0.5670 0.4180 0.6010 0.226 Uiso 0.50 d P V 1
H5Aa H 0.6289 0.4116 0.6118 0.294 Uiso 0.50 calc P D 1
H5Ba H 0.5283 0.3708 0.6203 0.294 Uiso 0.50 calc P E 1
CG6a C 0.5270 0.4110 0.5010 0.349 Uiso 0.50 d P V 1
H6Aa H 0.5484 0.4706 0.4894 0.454 Uiso 0.50 calc P F 1
H6Ba H 0.4601 0.3934 0.4865 0.454 Uiso 0.50 calc P G 1
CG7a C 0.5580 0.3380 0.4410 0.243 Uiso 0.50 d P V 1
H7a H 0.5135 0.2908 0.3953 0.316 Uiso 0.50 calc P H 1
CG8a C 0.6460 0.3410 0.4530 0.438 Uiso 0.50 d P V 1
H8a H 0.6627 0.2899 0.4272 0.570 Uiso 0.50 calc P I 1
CG9a C 0.7190 0.4300 0.5100 0.317 Uiso 0.50 d P V 1
H9Aa H 0.7379 0.4198 0.5690 0.412 Uiso 0.50 calc P J 1
H9Ba H 0.6861 0.4759 0.5177 0.412 Uiso 0.50 calc P K 1
CG10a C 0.8090 0.4790 0.4910 0.345 Uiso 0.50 d P V 1
H10Aa H 0.8163 0.4406 0.4374 0.449 Uiso 0.50 calc P L 1
H10Ba H 0.8606 0.4850 0.5411 0.449 Uiso 0.50 calc P M 1
CG11a C 0.8130 0.5760 0.4770 0.341 Uiso 0.50 d P V 1
H11Aa H 0.8756 0.6044 0.4756 0.443 Uiso 0.50 calc P N 1
H11Ba H 0.7733 0.5668 0.4174 0.443 Uiso 0.50 calc P O 1
CG12a C 0.7870 0.6470 0.5430 0.255 Uiso 0.50 d P V 1
H12Aa H 0.8422 0.6957 0.5794 0.331 Uiso 0.50 calc P P 1
H12Ba H 0.7584 0.6173 0.5831 0.331 Uiso 0.50 calc P Q 1
CG13a C 0.7190 0.6890 0.4900 0.254 Uiso 0.50 d P V 1
H13Aa H 0.7468 0.7550 0.5021 0.331 Uiso 0.50 calc P R 1
H13Ba H 0.7064 0.6616 0.4258 0.331 Uiso 0.50 calc P S 1
CG14a C 0.6280 0.6710 0.5180 0.299 Uiso 0.50 d P V 1
H14Aa H 0.5866 0.6973 0.4848 0.389 Uiso 0.50 calc P T 1
H14Ba H 0.6405 0.6989 0.5814 0.389 Uiso 0.50 calc P U 1
H14Ca H 0.6002 0.6056 0.5052 0.389 Uiso 0.50 calc P V 1
OGb O 0.6020 0.4790 0.0230 0.375 Uiso 0.50 d P W 2
CG1b C 0.6160 0.5010 0.1070 0.316 Uiso 0.50 d P W 2
H1b H 0.6737 0.5331 0.1467 0.411 Uiso 0.50 calc P X 2
CG2b C 0.5290 0.4700 0.1380 0.286 Uiso 0.50 d P W 2
H2Ab H 0.4878 0.4122 0.0973 0.372 Uiso 0.50 calc P Y 2
H2Bb H 0.4963 0.5164 0.1411 0.372 Uiso 0.50 calc P Z 2
CG3b C 0.5660 0.4580 0.2330 0.374 Uiso 0.50 d P W 2
H3Ab H 0.5154 0.4284 0.2546 0.486 Uiso 0.50 calc P A 2
H3Bb H 0.6079 0.4204 0.2312 0.486 Uiso 0.50 calc P B 2
CG4b C 0.6170 0.5560 0.2950 0.359 Uiso 0.50 d P W 2
H4Ab H 0.5817 0.5742 0.3361 0.467 Uiso 0.50 calc P C 2
H4Bb H 0.6251 0.6001 0.2593 0.467 Uiso 0.50 calc P D 2
CG5b C 0.7130 0.5540 0.3490 0.232 Uiso 0.50 d P W 2
H5Ab H 0.7095 0.4904 0.3484 0.301 Uiso 0.50 calc P E 2
H5Bb H 0.7582 0.5744 0.3173 0.301 Uiso 0.50 calc P F 2
CG6b C 0.7490 0.6130 0.4480 0.221 Uiso 0.50 d P W 2
H6Ab H 0.6964 0.6170 0.4715 0.288 Uiso 0.50 calc P G 2
H6Bb H 0.7823 0.6751 0.4493 0.288 Uiso 0.50 calc P H 2
CG7b C 0.8130 0.5760 0.5110 0.274 Uiso 0.50 d P W 2
H7b H 0.8648 0.6183 0.5534 0.356 Uiso 0.50 calc P I 2
CG8b C 0.7980 0.4860 0.5080 0.340 Uiso 0.50 d P W 2
H8b H 0.8387 0.4671 0.5473 0.442 Uiso 0.50 calc P J 2
CG9b C 0.7130 0.4150 0.4390 0.362 Uiso 0.50 d P W 2
H9Ab H 0.7336 0.3837 0.3905 0.471 Uiso 0.50 calc P K 2
H9Bb H 0.6734 0.4484 0.4133 0.471 Uiso 0.50 calc P L 2
G10b C 0.6540 0.3410 0.4720 0.199 Uiso 0.50 d P W 2
H10Ab H 0.6949 0.3278 0.5201 0.259 Uiso 0.50 calc P M 2
H10Bb H 0.6294 0.2850 0.4227 0.259 Uiso 0.50 calc P N 2
CG11b C 0.5720 0.3610 0.5070 0.292 Uiso 0.50 d P W 2
H11Ab H 0.5489 0.3136 0.5354 0.380 Uiso 0.50 calc P O 2
H11Bb H 0.5942 0.4198 0.5526 0.380 Uiso 0.50 calc P P 2
CG12b C 0.4920 0.3640 0.4320 0.170 Uiso 0.50 d P W 2
H12Ab H 0.5152 0.3813 0.3832 0.172 Uiso 0.50 calc P Q 2
H12Bb H 0.4468 0.3035 0.4080 0.172 Uiso 0.50 calc P R 2
CG13b C 0.4470 0.4350 0.4720 0.211 Uiso 0.50 d P W 2
H13Ab H 0.4608 0.4448 0.5369 0.275 Uiso 0.50 calc P S 2
H13Bb H 0.3805 0.4116 0.4474 0.275 Uiso 0.50 calc P T 2
CG14b C 0.4830 0.5270 0.4500 0.242 Uiso 0.50 d P W 2
H14Ab H 0.4543 0.5708 0.4754 0.315 Uiso 0.50 calc P U 2
H14Bb H 0.4685 0.5173 0.3857 0.315 Uiso 0.50 calc P V 2
H14Cb H 0.5487 0.5504 0.4751 0.315 Uiso 0.50 calc P W 2
Oc O -0.0040 0.1080 1.0580 0.044 Uiso 0.10 d PD . 1
C1c C -0.0100 0.0930 0.9750 0.244 Uiso 0.10 d PD . 1
C2c C 0.0500 0.1630 0.9400 0.436 Uiso 0.10 d PD . 1
C3c C 0.0000 0.2080 0.8750 0.499 Uiso 0.10 d PD . 1
C4c C 0.0280 0.1920 0.7870 0.223 Uiso 0.10 d PD . 1
C5c C 0.1100 0.1860 0.7460 0.239 Uiso 0.10 d PD . 1
C6c C 0.0850 0.1180 0.6500 0.530 Uiso 0.10 d PD . 1
C7c C 0.1170 0.0290 0.6430 0.117 Uiso 0.10 d PD . 1
C8c C 0.1420 -0.0300 0.5810 0.647 Uiso 0.10 d PD . 1
C9c C 0.1700 -0.0250 0.4940 0.000 Uiso 0.10 d PD . 1
C10c C 0.1190 0.0220 0.4310 0.191 Uiso 0.10 d PD . 1
C11c C 0.1150 0.0040 0.3260 0.341 Uiso 0.10 d PD . 1
C12c C 0.0620 0.0700 0.2850 0.016 Uiso 0.10 d PD . 1
C13c C -0.0010 0.1060 0.3380 0.071 Uiso 0.10 d PD . 1
C14c C 0.0420 0.2060 0.4000 0.012 Uiso 0.10 d PD . 1
Od O 0.1530 0.3560 0.8600 0.331 Uiso 0.10 d PD . 2
C1d C 0.1020 0.2810 0.8710 0.303 Uiso 0.10 d PD . 2
C2d C 0.0400 0.2020 0.7910 0.014 Uiso 0.10 d PD . 2
C3d C 0.1040 0.1870 0.7330 0.042 Uiso 0.10 d PD . 2
C4d C 0.0790 0.1040 0.6530 0.055 Uiso 0.10 d PD . 2
C5d C 0.1210 0.0250 0.6280 0.000 Uiso 0.10 d PD . 2
C6d C 0.1000 0.0190 0.5260 0.111 Uiso 0.10 d PD . 2
C7d C 0.1810 0.0140 0.4860 1.190 Uiso 0.10 d PD . 2
C8d C 0.1560 0.0020 0.3960 0.016 Uiso 0.10 d PD . 2
C9d C 0.1050 0.0730 0.3840 0.138 Uiso 0.10 d PD . 2
C10d C 0.0650 0.0530 0.2830 0.289 Uiso 0.10 d PD . 2
C11d C -0.0340 0.0520 0.2340 0.510 Uiso 0.10 d PD . 2
C12d C -0.0600 0.0890 0.1520 0.000 Uiso 0.10 d PD . 2
C13d C 0.0010 0.1090 0.0880 0.430 Uiso 0.10 d PD . 2
C14d C -0.0390 0.1320 0.0010 0.350 Uiso 0.10 d PD . 2
Oe O -0.0040 0.1710 -0.0560 0.750 Uiso 0.10 d PD . 3
C1e C 0.0140 0.1010 -0.0400 0.218 Uiso 0.10 d PD . 3
C2e C 0.0270 0.0880 0.0560 0.141 Uiso 0.10 d PD . 3
C3e C -0.0230 0.1390 0.1120 0.141 Uiso 0.10 d PD . 3
C4e C -0.0770 0.0980 0.1750 0.155 Uiso 0.10 d PD . 3
C5e C -0.0500 0.0350 0.2350 0.015 Uiso 0.10 d PD . 3
C6e C 0.0320 0.0660 0.3200 0.073 Uiso 0.10 d PD . 3
C7e C 0.1210 0.0340 0.3390 0.011 Uiso 0.10 d PD . 3
C8e C 0.1630 -0.0090 0.3910 0.455 Uiso 0.10 d PD . 3
C9e C 0.1770 -0.0290 0.4840 0.009 Uiso 0.10 d PD . 3
C10e C 0.1180 0.0240 0.5280 0.153 Uiso 0.10 d PD . 3
C11e C 0.1210 0.0140 0.6250 0.908 Uiso 0.10 d PD . 3
C12e C 0.1020 0.1020 0.6740 0.141 Uiso 0.10 d PD . 3
C13e C 0.0460 0.1420 0.6070 0.260 Uiso 0.10 d PD . 3
C14e C -0.0580 0.1110 0.6050 0.130 Uiso 0.10 d PD . 3
Of O -0.2160 0.0470 0.0830 0.454 Uiso 0.10 d PD . 4
C1f C -0.1320 0.0600 0.0830 0.191 Uiso 0.10 d PD . 4
C2f C -0.0560 0.0980 0.1740 0.238 Uiso 0.10 d PD . 4
C3f C -0.0480 0.0450 0.2520 0.282 Uiso 0.10 d PD . 4
C4f C 0.0630 0.0750 0.2920 0.248 Uiso 0.10 d PD . 4
C5f C 0.1270 0.0180 0.3300 0.228 Uiso 0.10 d PD . 4
C6f C 0.1150 0.0300 0.4270 0.422 Uiso 0.10 d PD . 4
C7f C 0.1610 -0.0220 0.4850 0.017 Uiso 0.10 d PD . 4
C8f C 0.1630 -0.0080 0.5710 0.145 Uiso 0.10 d PD . 4
C9f C 0.0900 0.0240 0.6110 0.012 Uiso 0.10 d PD . 4
C10f C 0.1010 0.1290 0.6530 0.618 Uiso 0.10 d PD . 4
C11f C 0.1220 0.1960 0.7460 0.244 Uiso 0.10 d PD . 4
C12f C 0.0460 0.1830 0.7950 0.633 Uiso 0.10 d PD . 4
C13f C 0.0210 0.2270 0.8800 0.612 Uiso 0.10 d PD . 4
C14f C 0.0160 0.1520 0.9320 0.015 Uiso 0.10 d PD . 4
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
OA47 CA11 OA51 110.9(3) . . ?
OA47 CA11 CA21 107.7(3) . . ?
OA51 CA11 CA21 110.5(3) . . ?
OA21 CA21 CA31 111.0(3) . . ?
OA21 CA21 CA11 110.5(3) . . ?
CA31 CA21 CA11 110.1(3) . . ?
OA31 CA31 CA41 109.3(3) . . ?
OA31 CA31 CA21 110.7(3) . . ?
CA41 CA31 CA21 109.2(2) . . ?
OA41 CA41 CA31 107.1(2) . . ?
OA41 CA41 CA51 110.4(3) . . ?
CA31 CA41 CA51 110.1(3) . . ?
OA51 CA51 CA61 106.3(3) . . ?
OA51 CA51 CA41 110.4(3) . . ?
CA61 CA51 CA41 113.1(5) . . ?
OA61a CA61 OA61b 78.5(8) . . ?
OA61a CA61 CA51 124.5(10) . . ?
OA61b CA61 CA51 125.8(8) . . ?
CA12 OA41 CA41 118.1(2) . . ?
CA11 OA51 CA51 114.8(2) . . ?
OA41 CA12 OA52 110.7(3) . . ?
OA41 CA12 CA22 107.6(2) . . ?
OA52 CA12 CA22 110.0(3) . . ?
OA22 CA22 CA32 112.3(3) . . ?
OA22 CA22 CA12 109.7(3) . . ?
CA32 CA22 CA12 110.2(3) . . ?
OA32 CA32 CA22 110.7(3) . . ?
OA32 CA32 CA42 109.5(2) . . ?
CA22 CA32 CA42 109.2(3) . . ?
OA42 CA42 CA32 107.9(2) . . ?
OA42 CA42 CA52 109.4(3) . . ?
CA32 CA42 CA52 109.3(2) . . ?
OA52 CA52 CA62 107.1(3) . . ?
OA52 CA52 CA42 109.4(3) . . ?
CA62 CA52 CA42 113.9(3) . . ?
OA62 CA62 OA62 85(2) . . ?
OA62b CA62 CA52 119(2) . . ?
OA62a CA62 CA52 111.6(4) . . ?
CA13 OA42 CA42 118.7(2) . . ?
CA12 OA52 CA52 113.0(2) . . ?
OA53 CA13 OA42 111.4(2) . . ?
OA53 CA13 CA23 110.7(2) . . ?
OA42 CA13 CA23 107.1(2) . . ?
OA23 CA23 CA33 111.1(2) . . ?
OA23 CA23 CA13 110.3(3) . . ?
CA33 CA23 CA13 109.5(2) . . ?
OA33 CA33 CA23 109.6(2) . . ?
OA33 CA33 CA43 109.6(2) . . ?
CA23 CA33 CA43 108.8(2) . . ?
OA43 CA43 CA33 106.7(2) . . ?
OA43 CA43 CA53 109.5(2) . . ?
CA33 CA43 CA53 111.0(3) . . ?
OA53 CA53 CA63 105.5(2) . . ?
OA53 CA53 CA43 111.3(2) . . ?
CA63 CA53 CA43 112.9(3) . . ?
OA63a CA63 OA63b 9(2) . . ?
OA63a CA63 CA53 114.4(10) . . ?
OA63b CA63 CA53 108.3(12) . . ?
CA14 OA43 CA43 118.1(3) . . ?
CA13 OA53 CA53 113.7(2) . . ?
OA54 CA14 OA43 111.8(5) . . ?
OA54 CA14 CA24 110.2(3) . . ?
OA43 CA14 CA24 108.4(3) . . ?
OA24 CA24 CA34 111.6(3) . . ?
OA24 CA24 CA14 109.3(3) . . ?
CA34 CA24 CA14 110.0(4) . . ?
OA34 CA34 CA44 109.2(3) . . ?
OA34 CA34 CA24 110.3(3) . . ?
CA44 CA34 CA24 109.1(3) . . ?
OA44 CA44 CA34 108.8(3) . . ?
OA44 CA44 CA54 109.7(5) . . ?
CA34 CA44 CA54 109.9(3) . . ?
OA54 CA54 CA44 109.0(6) . . ?
OA54 CA54 CA64a 120.2(6) . . ?
CA44 CA54 CA64a 113.8(6) . . ?
OA54 CA54 CA64b 89.5(8) . . ?
CA44 CA54 CA64b 107.0(7) . . ?
CA64a CA54 CA64b 39.5(9) . . ?
OA64a CA64a CA54 100.9(11) . . ?
OA64b CA64b CA54 111.5(11) . . ?
CA15 OA44 CA44 117.7(3) . . ?
CA14 OA54 CA54 113.9(4) . . ?
OA55 CA15 OA44 111.7(3) . . ?
OA55 CA15 CA25 110.5(4) . . ?
OA44 CA15 CA25 107.9(3) . . ?
OA25 CA25 CA35 111.0(3) . . ?
OA25 CA25 CA15 110.7(4) . . ?
CA35 CA25 CA15 109.4(3) . . ?
OA35 CA35 CA25 110.8(3) . . ?
OA35 CA35 CA45 108.4(3) . . ?
CA25 CA35 CA45 109.4(3) . . ?
OA45 CA45 CA35 107.0(2) . . ?
OA45 CA45 CA55 110.3(3) . . ?
CA35 CA45 CA55 111.9(4) . . ?
OA55 CA55 CA65 105.4(4) . . ?
OA55 CA55 CA45 110.6(3) . . ?
CA65 CA55 CA45 112.2(4) . . ?
OA65a CA65 OA65b 111.9(10) . . ?
OA65a CA65 CA55 109.4(5) . . ?
OA65b CA65 CA55 116.7(9) . . ?
CA16 OA45 CA45 118.8(3) . . ?
CA15 OA55 CA55 114.6(3) . . ?
OA45 CA16 OA56 110.7(4) . . ?
OA45 CA16 CA26 108.3(3) . . ?
OA56 CA16 CA26 110.7(4) . . ?
OA26 CA26 CA36 111.1(3) . . ?
OA26 CA26 CA16 111.4(4) . . ?
CA36 CA26 CA16 109.7(3) . . ?
OA36 CA36 CA26 109.7(3) . . ?
OA36 CA36 CA46 109.7(3) . . ?
CA26 CA36 CA46 109.9(3) . . ?
OA46 CA46 CA36 108.1(2) . . ?
OA46 CA46 CA56 109.0(3) . . ?
CA36 CA46 CA56 110.1(3) . . ?
OA56 CA56 CA66 106.4(4) . . ?
OA56 CA56 CA46 110.2(4) . . ?
CA66 CA56 CA46 111.7(4) . . ?
OA66b CA66 OA66c 125.7(12) . . ?
OA66a CA66 OA66b 47.0(7) . . ?
OA66a CA66 OA66c 110.7(15) . . ?
OA66b CA66 CA56 121.5(8) . . ?
OA66c CA66 CA56 111.3(10) . . ?
OA66a CA66 CA56 103.8(7) . . ?
CA46 OA46 CA17 118.7(3) . . ?
CA16 OA56 CA56 113.8(2) . . ?
OA46 CA17 OA57 110.7(3) . . ?
OA46 CA17 CA27 108.4(3) . . ?
OA57 CA17 CA27 110.2(3) . . ?
OA27 CA27 CA37 110.6(3) . . ?
OA27 CA27 CA17 110.8(3) . . ?
CA37 CA27 CA17 109.9(3) . . ?
OA37 CA37 CA27 109.8(3) . . ?
OA37 CA37 CA47 109.7(3) . . ?
CA27 CA37 CA47 108.0(3) . . ?
OA47 CA47 CA57 109.0(2) . . ?
OA47 CA47 CA37 107.6(3) . . ?
CA57 CA47 CA37 110.9(3) . . ?
OA57 CA57 CA67 105.8(3) . . ?
OA57 CA57 CA47 111.5(3) . . ?
CA67 CA57 CA47 112.4(3) . . ?
OA67 CA67 CA57 111.4(3) . . ?
CA11 OA47 CA47 117.1(2) . . ?
CA17 OA57 CA57 113.5(3) . . ?
OB47 CB11 OB51 110.7(3) . . ?
OB47 CB11 CB21 108.3(2) . . ?
OB51 CB11 CB21 111.1(3) . . ?
OB21 CB21 CB11 110.1(3) . . ?
OB21 CB21 CB31 111.1(3) . . ?
CB11 CB21 CB31 109.7(3) . . ?
OB31 CB31 CB41 109.4(3) . . ?
OB31 CB31 CB21 110.5(3) . . ?
CB41 CB31 CB21 108.9(2) . . ?
OB41 CB41 CB31 107.2(2) . . ?
OB41 CB41 CB51 109.9(3) . . ?
CB31 CB41 CB51 110.4(3) . . ?
OB51 CB51 CB61 106.1(3) . . ?
OB51 CB51 CB41 109.7(3) . . ?
CB61 CB51 CB41 112.6(5) . . ?
OB61a CB61 OB61b 87.0(8) . . ?
OB61a CB61 CB51 118.3(8) . . ?
OB61b CB61 CB51 123.6(7) . . ?
CB12 OB41 CB41 118.4(2) . . ?
CB11 OB51 CB51 114.3(2) . . ?
OB41 CB12 OB52 110.5(3) . . ?
OB41 CB12 CB22 107.9(2) . . ?
OB52 CB12 CB22 110.4(2) . . ?
OB22 CB22 CB32 112.4(3) . . ?
OB22 CB22 CB12 110.1(3) . . ?
CB32 CB22 CB12 109.8(3) . . ?
OB32 CB32 CB22 110.3(3) . . ?
OB32 CB32 CB42 109.4(2) . . ?
CB22 CB32 CB42 109.6(3) . . ?
OB42 CB42 CB32 108.1(2) . . ?
OB42 CB42 CB52 109.2(3) . . ?
CB32 CB42 CB52 109.1(2) . . ?
OB52 CB52 CB62 106.8(3) . . ?
OB52 CB52 CB42 109.3(3) . . ?
CB62 CB52 CB42 114.0(2) . . ?
OB62 CB62 CB52 111.8(4) . . ?
CB13 OB42 CB42 118.4(2) . . ?
CB12 OB52 CB52 113.0(2) . . ?
OB53 CB13 OB42 111.5(2) . . ?
OB53 CB13 CB23 110.7(3) . . ?
OB42 CB13 CB23 106.9(2) . . ?
OB23 CB23 CB33 111.2(2) . . ?
OB23 CB23 CB13 110.2(3) . . ?
CB33 CB23 CB13 109.7(2) . . ?
OB33 CB33 CB23 110.1(2) . . ?
OB33 CB33 CB43 109.5(2) . . ?
CB23 CB33 CB43 108.7(2) . . ?
OB43 CB43 CB33 106.7(2) . . ?
OB43 CB43 CB53 109.5(2) . . ?
CB33 CB43 CB53 111.1(3) . . ?
OB53 CB53 CB63 105.9(2) . . ?
OB53 CB53 CB43 111.4(2) . . ?
CB63 CB53 CB43 112.8(3) . . ?
OB63a CB63 OB63b 9(2) . . ?
OB63a CB63 CB53 114.8(13) . . ?
OB63b CB63 CB53 108.6(10) . . ?
CB14 OB43 CB43 118.4(3) . . ?
CB13 OB53 CB53 113.9(2) . . ?
OB43 CB14 OB54 111.5(5) . . ?
OB43 CB14 CB24 108.5(3) . . ?
OB54 CB14 CB24 110.2(3) . . ?
OB24 CB24 CB34 111.9(3) . . ?
OB24 CB24 CB14 109.1(3) . . ?
CB34 CB24 CB14 109.6(4) . . ?
OB34 CB34 CB24 110.0(3) . . ?
OB34 CB34 CB44 108.7(3) . . ?
CB24 CB34 CB44 108.7(3) . . ?
OB44 CB44 CB34 108.3(3) . . ?
OB44 CB44 CB54 109.2(5) . . ?
CB34 CB44 CB54 109.3(3) . . ?
OB54 CB54 CB44 109.2(6) . . ?
OB54 CB54 CB64a 120.9(7) . . ?
CB44 CB54 CB64a 112.8(6) . . ?
OB54 CB54 CB64b 90.2(8) . . ?
CB44 CB54 CB64b 106.5(6) . . ?
CB64a CB54 CB64b 39.2(9) . . ?
OB64a CB64a CB54 100.6(11) . . ?
OB64b CB64b CB54 109.7(11) . . ?
CB15 OB44 CB44 117.4(4) . . ?
CB14 OB54 CB54 114.2(4) . . ?
OB55 CB15 OB44 111.5(3) . . ?
OB55 CB15 CB25 110.7(4) . . ?
OB44 CB15 CB25 108.3(3) . . ?
OB25 CB25 CB35 111.1(3) . . ?
OB25 CB25 CB15 110.7(4) . . ?
CB35 CB25 CB15 109.4(3) . . ?
OB35 CB35 CB25 111.0(3) . . ?
OB35 CB35 CB45 108.3(3) . . ?
CB25 CB35 CB45 109.3(3) . . ?
OB45 CB45 CB35 106.7(3) . . ?
OB45 CB45 CB55 110.5(3) . . ?
CB35 CB45 CB55 111.5(4) . . ?
OB55 CB55 CB65 105.4(4) . . ?
OB55 CB55 CB45 111.0(3) . . ?
CB65 CB55 CB45 112.4(4) . . ?
OB65a CB65 OB65b 112.7(12) . . ?
OB65a CB65 CB55 108.8(5) . . ?
OB65b CB65 CB55 117.1(9) . . ?
CB16 OB45 CB45 118.5(3) . . ?
CB15 OB55 CB55 114.5(3) . . ?
OB45 CB16 OB56 110.2(4) . . ?
OB45 CB16 CB26 108.2(3) . . ?
OB56 CB16 CB26 110.8(4) . . ?
OB26 CB26 CB36 111.1(3) . . ?
OB26 CB26 CB16 111.2(4) . . ?
CB36 CB26 CB16 110.3(3) . . ?
OB36 CB36 CB26 109.9(3) . . ?
OB36 CB36 CB46 109.9(3) . . ?
CB26 CB36 CB46 109.4(3) . . ?
OB46 CB46 CB36 107.8(2) . . ?
OB46 CB46 CB56 109.3(3) . . ?
CB36 CB46 CB56 110.3(3) . . ?
OB56 CB56 CB66 106.5(4) . . ?
OB56 CB56 CB46 110.6(4) . . ?
CB66 CB56 CB46 112.2(4) . . ?
OB66b CB66 OB66c 127.4(11) . . ?
OB66b CB66 CB56 120.6(8) . . ?
OB66c CB66 CB56 110.3(10) . . ?
OB66a CB66 OB66b 46.8(7) . . ?
OB66a CB66 OB66c 111.1(14) . . ?
CB56 CB66 OB66a 103.1(7) . . ?
CB17 OB46 CB46 118.5(3) . . ?
CB16 OB56 CB56 114.3(2) . . ?
OB57 CB17 OB46 110.5(3) . . ?
OB57 CB17 CB27 110.2(3) . . ?
OB46 CB17 CB27 108.5(2) . . ?
OB27 CB27 CB37 110.9(3) . . ?
OB27 CB27 CB17 110.5(3) . . ?
CB37 CB27 CB17 109.8(2) . . ?
OB37 CB37 CB27 109.6(3) . . ?
OB37 CB37 CB47 109.9(3) . . ?
CB27 CB37 CB47 108.0(3) . . ?
OB47 CB47 CB37 107.6(3) . . ?
OB47 CB47 CB57 108.8(2) . . ?
CB37 CB47 CB57 111.2(3) . . ?
OB57 CB57 CB67 105.9(3) . . ?
OB57 CB57 CB47 111.0(3) . . ?
CB67 CB57 CB47 112.7(3) . . ?
OB67 CB67 CB57 111.3(3) . . ?
CB11 OB47 CB47 117.9(2) . . ?
CB17 OB57 CB57 113.7(2) . . ?
OGa CG1a CG2a 113.1 . . ?
CG1a CG2a CG3a 103.4 . . ?
CG4a CG3a CG2a 102.8 . . ?
CG3a CG4a CG5a 103.4 . . ?
CG6a CG5a CG4a 103.9 . . ?
CG5a CG6a CG7a 109.7 . . ?
CG8a CG7a CG6a 121.9 . . ?
CG7a CG8a CG9a 118.3 . . ?
CG8a CG9a CG10a 128.2 . . ?
CG9a CG10a CG11a 114.1 . . ?
CG12a CG11a CG10a 120.8 . . ?
CG11a CG12a CG13a 110.0 . . ?
CG14a CG13a CG12a 110.3 . . ?
OGb CG1b CG2b 113.5 . . ?
CG1b CG2b CG3b 104.0 . . ?
CG4b CG3b CG2b 106.2 . . ?
CG3b CG4b CG5b 107.6 . . ?
CG6b CG5b CG4b 116.6 . . ?
CG5b CG6b CG7b 114.7 . . ?
CG8b CG7b CG6b 123.6 . . ?
CG7b CG8b CG9b 119.1 . . ?
CG8b CG9b G10b 117.8 . . ?
CG9b G10b CG11b 118.8 . . ?
CG12b CG11b G10b 113.2 . . ?
CG13b CG12b CG11b 108.6 . . ?
CG12b CG13b CG14b 110.4 . . ?
Oc C1c C2c 120.1 . . ?
C1c C2c C3c 116.9 . . ?
C4c C3c C2c 110.2 . . ?
C3c C4c C5c 144.0 . . ?
C4c C5c C6c 116.0 . . ?
C7c C6c C5c 117.2 . . ?
C8c C7c C6c 138.3 . . ?
C7c C8c C9c 134.5 . . ?
C8c C9c C10c 117.7 . . ?
C9c C10c C11c 123.1 . . ?
C10c C11c C12c 108.4 . . ?
C13c C12c C11c 116.1 . . ?
C12c C13c C14c 114.8 . . ?
Od C1d C2d 121.5 . . ?
C3d C2d C1d 102.7 . . ?
C2d C3d C4d 122.7 . . ?
C3d C4d C5d 134.2 . . ?
C4d C5d C6d 95.6 . . ?
C7d C6d C5d 114.1 . . ?
C8d C7d C6d 111.0 . . ?
C7d C8d C9d 104.2 . . ?
C8d C9d C10d 105.5 . . ?
C9d C10d C11d 126.4 . . ?
C12d C11d C10d 126.5 . . ?
C11d C12d C13d 125.2 . . ?
C14d C13d C12d 119.6 . . ?
Oe C1e C2e 120.4 . . ?
C3e C2e C1e 113.7 . . ?
C2e C3e C4e 124.2 . . ?
C5e C4e C3e 127.3 . . ?
C6e C5e C4e 125.2 . . ?
C5e C6e C7e 130.0 . . ?
C8e C7e C6e 141.4 . . ?
C7e C8e C9e 144.0 . . ?
C8e C9e C10e 102.0 . . ?
C9e C10e C11e 111.8 . . ?
C12e C11e C10e 104.6 . . ?
C11e C12e C13e 111.6 . . ?
C12e C13e C14e 109.8 . . ?
Of C1f C2f 119.4 . . ?
C1f C2f C3f 123.8 . . ?
C2f C3f C4f 100.2 . . ?
C5f C4f C3f 129.7 . . ?
C6f C5f C4f 100.4 . . ?
C7f C6f C5f 117.1 . . ?
C8f C7f C6f 121.0 . . ?
C7f C8f C9f 123.8 . . ?
C8f C9f C10f 122.5 . . ?
C11f C10f C9f 138.8 . . ?
C10f C11f C12f 116.4 . . ?
C11f C12f C13f 142.0 . . ?
C12f C13f C14f 102.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CA11 OA47 1.411(4) . ?
CA11 OA51 1.412(4) . ?
CA11 CA21 1.519(6) . ?
CA21 OA21 1.408(4) . ?
CA21 CA31 1.513(5) . ?
CA31 OA31 1.410(4) . ?
CA31 CA41 1.511(4) . ?
CA41 OA41 1.417(4) . ?
CA41 CA51 1.519(6) . ?
CA51 OA51 1.427(4) . ?
CA51 CA61 1.499(5) . ?
CA61 OA61a 1.124(13) . ?
CA61 OA61b 1.284(10) . ?
OA41 CA12 1.404(4) . ?
CA12 OA52 1.414(4) . ?
CA12 CA22 1.525(5) . ?
CA22 OA22 1.408(4) . ?
CA22 CA32 1.510(5) . ?
CA32 OA32 1.419(4) . ?
CA32 CA42 1.518(4) . ?
CA42 OA42 1.416(4) . ?
CA42 CA52 1.531(4) . ?
CA52 OA52 1.432(4) . ?
CA52 CA62 1.495(5) . ?
CA62 OA62b 1.29(3) . ?
CA62 OA62a 1.376(7) . ?
OA42 CA13 1.411(3) . ?
CA13 OA53 1.406(3) . ?
CA13 CA23 1.519(4) . ?
CA23 OA23 1.413(3) . ?
CA23 CA33 1.498(5) . ?
CA33 OA33 1.419(3) . ?
CA33 CA43 1.507(4) . ?
CA43 OA43 1.416(4) . ?
CA43 CA53 1.527(4) . ?
CA53 OA53 1.417(4) . ?
CA53 CA63 1.508(4) . ?
CA63 OA63a 1.40(2) . ?
CA63 OA63b 1.46(2) . ?
OA43 CA14 1.395(5) . ?
CA14 OA54 1.394(6) . ?
CA14 CA24 1.526(5) . ?
CA24 OA24 1.415(5) . ?
CA24 CA34 1.505(6) . ?
CA34 OA34 1.427(4) . ?
CA34 CA44 1.502(5) . ?
CA44 OA44 1.409(6) . ?
CA44 CA54 1.532(6) . ?
CA54 OA54 1.443(11) . ?
CA54 CA64a 1.541(10) . ?
CA54 CA64b 1.632(13) . ?
CA64a OA64a 1.53(2) . ?
CA64b OA64b 1.430(15) . ?
OA44 CA15 1.409(4) . ?
CA15 OA55 1.404(5) . ?
CA15 CA25 1.515(5) . ?
CA25 OA25 1.416(5) . ?
CA25 CA35 1.506(6) . ?
CA35 OA35 1.416(5) . ?
CA35 CA45 1.507(5) . ?
CA45 OA45 1.437(5) . ?
CA45 CA55 1.517(6) . ?
CA55 OA55 1.418(6) . ?
CA55 CA65 1.514(6) . ?
CA65 OA65a 1.425(9) . ?
CA65 OA65b 1.493(16) . ?
OA45 CA16 1.397(6) . ?
CA16 OA56 1.417(6) . ?
CA16 CA26 1.522(6) . ?
CA26 OA26 1.411(5) . ?
CA26 CA36 1.505(4) . ?
CA36 OA36 1.431(4) . ?
CA36 CA46 1.511(4) . ?
CA46 OA46 1.412(4) . ?
CA46 CA56 1.524(6) . ?
CA56 OA56 1.428(5) . ?
CA56 CA66 1.514(6) . ?
CA66 OA66b 1.340(15) . ?
CA66 OA66c 1.413(18) . ?
CA66 OA66a 1.513(17) . ?
OA46 CA17 1.412(4) . ?
CA17 OA57 1.413(4) . ?
CA17 CA27 1.514(6) . ?
CA27 OA27 1.420(4) . ?
CA27 CA37 1.512(5) . ?
CA37 OA37 1.409(4) . ?
CA37 CA47 1.527(4) . ?
CA47 OA47 1.416(4) . ?
CA47 CA57 1.523(5) . ?
CA57 OA57 1.428(4) . ?
CA57 CA67 1.517(4) . ?
CA67 OA67 1.425(5) . ?
CB11 OB47 1.408(4) . ?
CB11 OB51 1.415(4) . ?
CB11 CB21 1.511(6) . ?
CB21 OB21 1.408(4) . ?
CB21 CB31 1.514(4) . ?
CB31 OB31 1.407(4) . ?
CB31 CB41 1.512(4) . ?
CB41 OB41 1.422(3) . ?
CB41 CB51 1.521(6) . ?
CB51 OB51 1.434(4) . ?
CB51 CB61 1.502(5) . ?
CB61 OB61a 1.222(14) . ?
CB61 OB61b 1.318(10) . ?
OB41 CB12 1.403(4) . ?
CB12 OB52 1.411(4) . ?
CB12 CB22 1.519(5) . ?
CB22 OB22 1.415(4) . ?
CB22 CB32 1.509(5) . ?
CB32 OB32 1.419(3) . ?
CB32 CB42 1.514(4) . ?
CB42 OB42 1.414(4) . ?
CB42 CB52 1.531(4) . ?
CB52 OB52 1.435(4) . ?
CB52 CB62 1.498(5) . ?
CB62 OB62 1.366(7) . ?
OB42 CB13 1.410(3) . ?
CB13 OB53 1.403(3) . ?
CB13 CB23 1.520(4) . ?
CB23 OB23 1.417(4) . ?
CB23 CB33 1.497(5) . ?
CB33 OB33 1.420(3) . ?
CB33 CB43 1.510(4) . ?
CB43 OB43 1.412(4) . ?
CB43 CB53 1.529(4) . ?
CB53 OB53 1.416(4) . ?
CB53 CB63 1.510(4) . ?
CB63 OB63a 1.37(3) . ?
CB63 OB63b 1.47(2) . ?
OB43 CB14 1.396(6) . ?
CB14 OB54 1.405(6) . ?
CB14 CB24 1.531(5) . ?
CB24 OB24 1.414(5) . ?
CB24 CB34 1.506(5) . ?
CB34 OB34 1.426(4) . ?
CB34 CB44 1.512(5) . ?
CB44 OB44 1.414(7) . ?
CB44 CB54 1.535(6) . ?
CB54 OB54 1.422(11) . ?
CB54 CB64a 1.556(10) . ?
CB54 CB64b 1.647(13) . ?
CB64a OB64a 1.51(3) . ?
CB64b OB64b 1.406(15) . ?
OB44 CB15 1.409(4) . ?
CB15 OB55 1.400(5) . ?
CB15 CB25 1.512(5) . ?
CB25 OB25 1.417(5) . ?
CB25 CB35 1.502(6) . ?
CB35 OB35 1.418(5) . ?
CB35 CB45 1.506(5) . ?
CB45 OB45 1.433(5) . ?
CB45 CB55 1.521(6) . ?
CB55 OB55 1.408(6) . ?
CB55 CB65 1.514(6) . ?
CB65 OB65a 1.433(9) . ?
CB65 OB65b 1.507(16) . ?
OB45 CB16 1.410(6) . ?
CB16 OB56 1.417(6) . ?
CB16 CB26 1.514(7) . ?
CB26 OB26 1.417(5) . ?
CB26 CB36 1.506(5) . ?
CB36 OB36 1.426(4) . ?
CB36 CB46 1.516(4) . ?
CB46 OB46 1.416(4) . ?
CB46 CB56 1.520(6) . ?
CB56 OB56 1.422(6) . ?
CB56 CB66 1.513(6) . ?
CB66 OB66b 1.370(15) . ?
CB66 OB66c 1.402(19) . ?
CB66 OB66a 1.532(17) . ?
OB46 CB17 1.412(3) . ?
CB17 OB57 1.409(4) . ?
CB17 CB27 1.513(6) . ?
CB27 OB27 1.424(4) . ?
CB27 CB37 1.512(5) . ?
CB37 OB37 1.418(5) . ?
CB37 CB47 1.516(4) . ?
CB47 OB47 1.428(4) . ?
CB47 CB57 1.523(5) . ?
CB57 OB57 1.431(4) . ?
CB57 CB67 1.515(4) . ?
CB67 OB67 1.431(5) . ?
OGa CG1a 1.2606 . ?
CG1a CG2a 1.5273 . ?
CG2a CG3a 1.5310 . ?
CG3a CG4a 1.5242 . ?
CG4a CG5a 1.5523 . ?
CG5a CG6a 1.5371 . ?
CG6a CG7a 1.5497 . ?
CG7a CG8a 1.3238 . ?
CG8a CG9a 1.5195 . ?
CG9a CG10a 1.5380 . ?
CG10a CG11a 1.5492 . ?
CG11a CG12a 1.5358 . ?
CG12a CG13a 1.5522 . ?
CG13a CG14a 1.5407 . ?
OGb CG1b 1.2524 . ?
CG1b CG2b 1.5295 . ?
CG2b CG3b 1.5505 . ?
CG3b CG4b 1.5415 . ?
CG4b CG5b 1.5623 . ?
CG5b CG6b 1.5433 . ?
CG6b CG7b 1.5450 . ?
CG7b CG8b 1.3447 . ?
CG8b CG9b 1.5319 . ?
CG9b G10b 1.5345 . ?
G10b CG11b 1.5536 . ?
CG11b CG12b 1.5402 . ?
CG12b CG13b 1.5320 . ?
CG13b CG14b 1.5359 . ?
O C1 1.2571 . ?
C1c C2c 1.5212 . ?
C2c C3c 1.5328 . ?
C3c C4c 1.5233 . ?
C4c C5c 1.5502 . ?
C5c C6c 1.5641 . ?
C6c C7c 1.5610 . ?
C7c C8c 1.3749 . ?
C8c C9c 1.5285 . ?
C9c C10c 1.5422 . ?
C10c C11c 1.6021 . ?
C11c C12c 1.6065 . ?
C12c C13c 1.5355 . ?
C13c C14c 1.5517 . ?
O C1 1.3043 . ?
C1d C2d 1.5191 . ?
C2d C3d 1.5037 . ?
C3d C4d 1.5095 . ?
C4d C5d 1.5349 . ?
C5d C6d 1.5475 . ?
C6d C7d 1.5245 . ?
C7d C8d 1.3483 . ?
C8d C9d 1.5167 . ?
C9d C10d 1.5170 . ?
C10d C11d 1.5612 . ?
C11d C12d 1.5328 . ?
C12d C13d 1.5427 . ?
C13d C14d 1.5282 . ?
Oe C1e 1.2407 . ?
C1e C2e 1.5417 . ?
C2e C3e 1.5107 . ?
C3e C4e 1.5584 . ?
C4e C5e 1.5564 . ?
C5e C6e 1.5404 . ?
C6e C7e 1.5641 . ?
C7e C8e 1.3201 . ?
C8e C9e 1.5385 . ?
C9e C10e 1.5388 . ?
C10e C11e 1.5564 . ?
C11e C12e 1.5444 . ?
C12e C13e 1.5457 . ?
C13e C14e 1.5578 . ?
Of C1f 1.2672 . ?
C1f C2f 1.5512 . ?
C2f C3f 1.6091 . ?
C3f C4f 1.6175 . ?
C4f C5f 1.5820 . ?
C5f C6f 1.5528 . ?
C6f C7f 1.5135 . ?
C7f C8f 1.3171 . ?
C8f C9f 1.5323 . ?
C9f C10f 1.5759 . ?
C10f C11f 1.5290 . ?
C11f C12f 1.5303 . ?
C12f C13f 1.5373 . ?
C13f C14f 1.5468 . ?
