#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:29:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180141 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/38/7103849.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_7103849
loop_
_publ_author_name
'Caira, Mino R'
'de Vries, Elise J C'
'Nassimbeni, Luigi R'
_publ_section_title
;
 Crystallization of two forms of a cyclodextrin inclusion complex
 containing a common organic guest
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2058
_journal_page_last               2059
_journal_paper_doi               10.1039/b305784b
_journal_year                    2003
_chemical_formula_moiety         '(C42 H70 O35)2.(C8 H8 O3)2. 28H2O'
_chemical_formula_sum            'C100 H212 O104'
_chemical_formula_weight         3078.80
_chemical_melting_point          'dehydrates at 39C, decomposes from 251C'
_chemical_name_common
;
bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl
ester) clathrate hydrate (triclinic form)
;
_chemical_name_systematic
;
bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate
hydrate (triclinic form)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.464(1)
_cell_angle_beta                 113.122(1)
_cell_angle_gamma                99.254(1)
_cell_formula_units_Z            1
_cell_length_a                   18.0187(3)
_cell_length_b                   15.3431(4)
_cell_length_c                   15.4140(3)
_cell_measurement_reflns_used    18382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      0.99
_cell_volume                     3656.7(1)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT 2000'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'WebLab Viewer Pro 3.7 (MSI Inc.)'
_computing_publication_material  'Parst (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 1.0 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18382
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(16)
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         18382
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.265
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1591P)²+10.4686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                16651
_reflns_number_total             18382
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7113578
_cod_data_source_file            b305784b.txt
_cod_data_source_block           MPBCDP1
_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 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7103849
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.9749(9) 0.6893(12) 0.2714(12) 0.0524(19) Uani 1 1 d . . .
O2W O 0.9193(9) 0.2124(12) 1.0217(12) 0.055(2) Uani 1 1 d . . .
O3W O 0.8005(9) 0.2126(12) 0.0875(12) 0.058(2) Uani 1 1 d . . .
O4W O 0.0485(9) 0.8529(12) 0.2477(12) 0.061(2) Uani 1 1 d . . .
O5W O 0.4793(9) 0.0772(12) 0.7821(12) 0.059(2) Uani 1 1 d . . .
O6W O 0.0158(9) 0.3955(12) 0.1458(12) 0.058(2) Uani 1 1 d . . .
O7W O 1.0611(10) 1.0979(13) 0.6930(14) 0.084(3) Uani 1 1 d . . .
O8W O 0.0701(11) 0.6204(13) 0.4184(14) 0.097(3) Uani 1 1 d . . .
O9W O 0.6415(10) 1.1061(13) 0.9458(14) 0.089(3) Uani 1 1 d . . .
O10W O 0.8674(18) 0.930(2) 1.230(2) 0.080 Uiso 0.40(2) 1 d P . .
O11W O 0.2370(16) 0.8109(19) 0.967(2) 0.080 Uiso 0.46(2) 1 d P . .
O12W O 0.2395(19) -0.035(2) -0.091(2) 0.080 Uiso 0.38(2) 1 d P . .
O13W O 0.9650(13) 0.4862(16) 0.5320(17) 0.080 Uiso 0.62(2) 1 d P . .
O14W O 0.4447(13) 0.0168(16) 0.0455(17) 0.080 Uiso 0.60(2) 1 d P . .
O15W O 0.9873(13) 0.7706(16) 0.8127(7) 0.080 Uiso 0.51(2) 1 d PD A 7
O16W O 0.0573(14) 0.8090(17) 0.6823(18) 0.080 Uiso 0.56(2) 1 d P . .
O17W O 0.032(2) -0.067(3) 0.437(3) 0.080 Uiso 0.28(2) 1 d P B 5
O18A O 0.1859(13) 1.0031(15) 0.7335(15) 0.080 Uiso 0.79(2) 1 d P . .
O19A O 0.5614(14) 0.9462(15) 0.2670(16) 0.080 Uiso 0.68(2) 1 d P . .
O20A O 0.3912(14) -0.0946(17) 0.1683(18) 0.080 Uiso 0.583(17) 1 d P . .
O21A O 0.0045(15) 0.5151(17) -0.1452(18) 0.080 Uiso 0.563(17) 1 d P . .
O22A O 0.4942(16) 0.2704(18) 0.9450(17) 0.080 Uiso 0.67(4) 1 d P . .
O23A O -0.1138(15) 0.1426(18) 0.261(2) 0.080 Uiso 0.525(19) 1 d P . .
O24A O 0.4786(12) 0.7700(15) 1.0862(15) 0.080 Uiso 0.705(16) 1 d P . .
O25A O 0.5807(15) -0.0155(17) 0.0238(18) 0.080 Uiso 0.64(2) 1 d P . .
O26A O 0.0925(12) 0.7188(15) -0.0435(15) 0.080 Uiso 0.732(17) 1 d P . .
O27A O 0.3733(19) 0.081(2) -0.114(2) 0.080 Uiso 0.52(3) 1 d P . .
O28A O 0.6917(15) 0.9536(19) 0.1931(18) 0.080 Uiso 0.545(17) 1 d P . .
O29A O 1.0084(13) 0.3486(17) 0.4258(16) 0.080 Uiso 0.667(19) 1 d P . .
O30A O -0.042(2) 0.017(3) 0.484(3) 0.080 Uiso 0.33 1 d P B .
O18B O 0.135(4) 0.964(4) 0.702(4) 0.080 Uiso 0.21(2) 1 d P . .
O19B O 0.520(3) 0.943(3) 0.276(3) 0.080 Uiso 0.32(2) 1 d P . .
O20B O 0.3794(17) -0.117(2) 0.091(2) 0.080 Uiso 0.417(17) 1 d P . .
O21B O 0.0552(18) 0.546(2) -0.150(2) 0.080 Uiso 0.437(17) 1 d P . .
O22B O 0.521(3) 0.244(3) 0.957(3) 0.080 Uiso 0.33(4) 1 d P . .
O23B O -0.0961(16) 0.1498(19) 0.215(2) 0.080 Uiso 0.475(19) 1 d P . .
O24B O 0.587(2) 0.788(3) 1.122(3) 0.080 Uiso 0.295(16) 1 d P . .
O25B O 0.619(3) -0.032(3) 0.054(3) 0.080 Uiso 0.36(2) 1 d P . .
O26B O 0.035(3) 0.679(3) -0.046(3) 0.080 Uiso 0.268(17) 1 d P . .
O27B O 0.343(2) 0.103(2) -0.144(2) 0.080 Uiso 0.48(3) 1 d P . .
O28B O 0.6509(17) 0.888(2) 0.167(2) 0.080 Uiso 0.455(17) 1 d P . .
O29B O 1.003(2) 0.286(3) 0.394(3) 0.080 Uiso 0.333(19) 1 d P . .
O30B O -0.016(2) 0.087(3) 0.500(3) 0.080 Uiso 0.33 1 d P B .
O30C O -0.049(2) -0.033(3) 0.433(3) 0.080 Uiso 0.33 1 d P . .
O1A O 0.0895(11) 0.4459(19) 0.3397(19) 0.0985(12) Uiso 0.708(9) 1 d PD C 7
H1A H 0.0679 0.4334 0.2784 0.118 Uiso 0.708(9) 1 d P C 7
C2A C 0.1686(10) 0.4373(15) 0.3738(16) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
C3A C 0.2183(11) 0.4679(16) 0.4764(16) 0.0985(12) Uiso 0.708(9) 1 d PG C 7
C4A C 0.2983(10) 0.4555(14) 0.5153(14) 0.0985(12) Uiso 0.708(9) 1 d PG C 7
C5A C 0.3284(10) 0.4125(12) 0.4515(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
C6A C 0.2787(10) 0.3819(14) 0.3488(13) 0.0985(12) Uiso 0.708(9) 1 d PG C 7
C7A C 0.1988(10) 0.3943(15) 0.3100(14) 0.0985(12) Uiso 0.708(9) 1 d PG C 7
H3A H 0.1977 0.4973 0.5200 0.118 Uiso 0.708(9) 1 d PG C 7
H4A H 0.3322 0.4764 0.5854 0.118 Uiso 0.708(9) 1 d PG C 7
H6A H 0.2994 0.3525 0.3052 0.118 Uiso 0.708(9) 1 d PG C 7
H7A H 0.1648 0.3734 0.2398 0.118 Uiso 0.708(9) 1 d PG C 7
C8A C 0.4140(10) 0.4006(12) 0.4911(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
O9A O 0.4379(11) 0.3568(14) 0.4379(13) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
O10A O 0.4531(10) 0.4300(13) 0.5913(12) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
C11A C 0.5231(11) 0.4045(16) 0.6483(13) 0.0985(12) Uiso 0.708(9) 1 d PGD C 7
H11A H 0.5242 0.3451 0.6087 0.148 Uiso 0.708(9) 1 calc PR C 7
H11B H 0.5195 0.3977 0.7083 0.148 Uiso 0.708(9) 1 calc PR C 7
H11C H 0.5747 0.4530 0.6678 0.148 Uiso 0.708(9) 1 calc PR C 7
O1B O 0.8975(11) 0.4789(15) 0.6516(16) 0.0985(12) Uiso 0.773(8) 1 d PD D 7
H1B H 0.9210 0.4806 0.7114 0.118 Uiso 0.773(8) 1 d P D 7
C2B C 0.8296(10) 0.5128(14) 0.6363(15) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
C3B C 0.8079(10) 0.5408(14) 0.7134(14) 0.0985(12) Uiso 0.773(8) 1 d PG D 7
C4B C 0.7421(9) 0.5812(13) 0.6995(12) 0.0985(12) Uiso 0.773(8) 1 d PG D 7
C5B C 0.6981(9) 0.5935(12) 0.6085(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
C6B C 0.7197(10) 0.5655(13) 0.5314(13) 0.0985(12) Uiso 0.773(8) 1 d PG D 7
C7B C 0.7855(10) 0.5251(14) 0.5453(14) 0.0985(12) Uiso 0.773(8) 1 d PG D 7
H3B H 0.8380 0.5323 0.7756 0.118 Uiso 0.773(8) 1 d PG D 7
H4B H 0.7273 0.6003 0.7523 0.118 Uiso 0.773(8) 1 d PG D 7
H6B H 0.6896 0.5740 0.4692 0.118 Uiso 0.773(8) 1 d PG D 7
H7B H 0.8003 0.5060 0.4925 0.118 Uiso 0.773(8) 1 d PG D 7
C8B C 0.6211(9) 0.6241(12) 0.5870(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
O9B O 0.5800(10) 0.6307(14) 0.5059(12) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
O10B O 0.6011(9) 0.6473(13) 0.6623(13) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
C11B C 0.5347(10) 0.6906(14) 0.6541(14) 0.0985(12) Uiso 0.773(8) 1 d PGD D 7
H11D H 0.5585 0.7586 0.6825 0.148 Uiso 0.773(8) 1 calc PR D 7
H11E H 0.5057 0.6691 0.6906 0.148 Uiso 0.773(8) 1 calc PR D 7
H11F H 0.4947 0.6736 0.5837 0.148 Uiso 0.773(8) 1 calc PR D 7
O1C O 0.0889 0.4308 0.3387 0.0985(12) Uiso 0.292(9) 1 d PD C 8
H1C H 0.0634 0.3735 0.3131 0.118 Uiso 0.292(9) 1 d P C 8
C2C C 0.1728(5) 0.442(3) 0.375(3) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
C3C C 0.2121(9) 0.430(3) 0.313(3) 0.0985(12) Uiso 0.292(9) 1 d PG C 8
C4C C 0.2988(9) 0.466(2) 0.353(2) 0.0985(12) Uiso 0.292(9) 1 d PG C 8
C5C C 0.3462(6) 0.5135(18) 0.4546(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
C6C C 0.3069(12) 0.525(2) 0.516(2) 0.0985(12) Uiso 0.292(9) 1 d PG C 8
C7C C 0.2202(12) 0.489(3) 0.477(3) 0.0985(12) Uiso 0.292(9) 1 d PG C 8
H3C H 0.1797 0.3980 0.2436 0.118 Uiso 0.292(9) 1 d PG C 8
H4C H 0.3256 0.4584 0.3106 0.118 Uiso 0.292(9) 1 d PG C 8
H6C H 0.3393 0.5572 0.5859 0.118 Uiso 0.292(9) 1 d PG C 8
H7C H 0.1934 0.4968 0.5189 0.118 Uiso 0.292(9) 1 d PG C 8
C8C C 0.4357(7) 0.5649(19) 0.5002(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
O9C O 0.4663(13) 0.601(2) 0.5991(19) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
O10C O 0.4646(12) 0.605(2) 0.456(2) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
C11C C 0.5218(16) 0.698(2) 0.516(3) 0.0985(12) Uiso 0.292(9) 1 d PGD C 8
H11G H 0.5524 0.7004 0.5852 0.148 Uiso 0.292(9) 1 calc PR C 8
H11H H 0.4896 0.7440 0.5133 0.148 Uiso 0.292(9) 1 calc PR C 8
H11I H 0.5619 0.7126 0.4894 0.148 Uiso 0.292(9) 1 calc PR C 8
O1D O 0.8928 0.6706 0.6269 0.0985(12) Uiso 0.227(8) 1 d PD D 8
H1D H 0.9274 0.7133 0.6800 0.118 Uiso 0.227(8) 1 d P D 8
C2D C 0.8356(8) 0.617(3) 0.643(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
C3D C 0.7979(10) 0.615(2) 0.7061(19) 0.0985(12) Uiso 0.227(8) 1 d PG D 8
C4D C 0.7210(9) 0.5505(19) 0.6729(17) 0.0985(12) Uiso 0.227(8) 1 d PG D 8
C5D C 0.6819(8) 0.4871(19) 0.5767(17) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
C6D C 0.7196(10) 0.488(2) 0.5136(19) 0.0985(12) Uiso 0.227(8) 1 d PG D 8
C7D C 0.7965(9) 0.553(3) 0.547(2) 0.0985(12) Uiso 0.227(8) 1 d PG D 8
H3D H 0.8246 0.6587 0.7719 0.118 Uiso 0.227(8) 1 d PG D 8
H4D H 0.6952 0.5497 0.7160 0.118 Uiso 0.227(8) 1 d PG D 8
H6D H 0.6929 0.4449 0.4478 0.118 Uiso 0.227(8) 1 d PG D 8
H7D H 0.8223 0.5539 0.5037 0.118 Uiso 0.227(8) 1 d PG D 8
C8D C 0.5781(9) 0.4122(17) 0.5477(19) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
O9D O 0.5403(13) 0.3547(16) 0.455(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
O10D O 0.5377(9) 0.408(2) 0.604(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
C11D C 0.4468(9) 0.368(3) 0.550(2) 0.0985(12) Uiso 0.227(8) 1 d PGD D 8
H11J H 0.4214 0.4123 0.5203 0.148 Uiso 0.227(8) 1 d PG D 8
H11K H 0.4251 0.3557 0.5964 0.148 Uiso 0.227(8) 1 d PG D 8
H11L H 0.4329 0.3095 0.4972 0.148 Uiso 0.227(8) 1 d PG D 8
C1A1 C 0.2504(10) 0.5727(13) 0.0730(13) 0.037(2) Uiso 1 1 d G . .
H111 H 0.2312 0.5504 -0.0007 0.045 Uiso 1 1 calc R . .
O2A1 O 0.3961(9) 0.6157(11) 0.1042(11) 0.0378(15) Uani 1 1 d . . .
H212 H 0.3717 0.5716 0.0547 0.045 Uiso 1 1 d . . .
C2A1 C 0.3331(9) 0.6491(12) 0.1225(12) 0.0297(19) Uiso 1 1 d . . .
H211 H 0.3236 0.6995 0.0918 0.036 Uiso 1 1 calc R . .
O3A1 O 0.4347(8) 0.7702(12) 0.2789(12) 0.0374(15) Uani 1 1 d . . .
H312 H 0.4694 0.7487 0.3027 0.045 Uiso 1 1 d . . .
C3A1 C 0.3615(9) 0.6924(12) 0.2346(12) 0.031(2) Uiso 1 1 d . . .
H311 H 0.3738 0.6442 0.2680 0.037 Uiso 1 1 calc R . .
C4A1 C 0.2912(9) 0.7256(12) 0.2486(12) 0.029(2) Uiso 1 1 d . . .
H411 H 0.2809 0.7760 0.2180 0.035 Uiso 1 1 calc R . .
O4A7 O 0.2649(8) 0.4972(12) 0.1104(11) 0.0341(14) Uani 1 1 d . . .
O5A1 O 0.1888(8) 0.6047(12) 0.0921(12) 0.0392(15) Uani 1 1 d . . .
C5A1 C 0.2102(9) 0.6437(13) 0.1972(13) 0.034(2) Uiso 1 1 d . . .
H511 H 0.2205 0.5942 0.2292 0.041 Uiso 1 1 calc R . .
O6A1 O 0.1235(9) 0.7461(12) 0.1591(12) 0.062(2) Uani 1 1 d . . .
H613 H 0.0880 0.7686 0.1719 0.074 Uiso 1 1 calc R . .
C6A1 C 0.1375(10) 0.6706(13) 0.2027(13) 0.047(3) Uiso 1 1 d . . .
H611 H 0.1476 0.6924 0.2732 0.057 Uiso 1 1 calc R . .
H612 H 0.0870 0.6160 0.1657 0.057 Uiso 1 1 calc R . .
C1A2 C 0.3128(9) 0.8550(12) 0.3903(12) 0.0276(19) Uiso 1 1 d . . .
H121 H 0.3067 0.8855 0.3381 0.033 Uiso 1 1 calc R . .
O2A2 O 0.4652(9) 0.9085(12) 0.4553(11) 0.0340(14) Uani 1 1 d . . .
H222 H 0.4580 0.8978 0.4034 0.041 Uiso 1 1 d . . .
C2A2 C 0.3961(9) 0.9065(13) 0.4788(12) 0.033(2) Uiso 1 1 d . . .
H221 H 0.3957 0.9724 0.5052 0.040 Uiso 1 1 calc R . .
O3A2 O 0.4805(8) 0.9114(12) 0.6495(12) 0.0355(15) Uani 1 1 d . . .
H322 H 0.5100 0.8717 0.6379 0.043 Uiso 1 1 d . . .
C3A2 C 0.4053(9) 0.8604(12) 0.5604(12) 0.0299(19) Uiso 1 1 d . . .
H321 H 0.4072 0.7949 0.5359 0.036 Uiso 1 1 calc R . .
C4A2 C 0.3331(9) 0.8592(12) 0.5818(12) 0.030(2) Uiso 1 1 d . . .
H421 H 0.3372 0.9243 0.6181 0.036 Uiso 1 1 calc R . .
O4A1 O 0.3141(8) 0.7616(11) 0.3513(11) 0.0285(13) Uani 1 1 d . . .
O5A2 O 0.2466(8) 0.8600(12) 0.4141(11) 0.0331(14) Uani 1 1 d . . .
C5A2 C 0.2471(9) 0.8169(13) 0.4884(12) 0.032(2) Uiso 1 1 d . . .
H521 H 0.2371 0.7481 0.4605 0.038 Uiso 1 1 calc R . .
O6A2 O 0.1881(9) 0.9336(12) 0.5555(12) 0.0524(19) Uani 1 1 d . . .
H623 H 0.1787 0.9600 0.5118 0.063 Uiso 1 1 calc R . .
C6A2 C 0.1749(10) 0.8356(13) 0.5103(13) 0.038(2) Uiso 1 1 d . . .
H621 H 0.1220 0.8112 0.4473 0.046 Uiso 1 1 calc R . .
H622 H 0.1687 0.8018 0.5556 0.046 Uiso 1 1 calc R . .
C1A3 C 0.3311(10) 0.8389(13) 0.7363(13) 0.034(2) Uiso 1 1 d . . .
H131 H 0.3301 0.9054 0.7462 0.041 Uiso 1 1 calc R . .
O2A3 O 0.4846(9) 0.8850(11) 0.8274(12) 0.0397(16) Uani 1 1 d . . .
H232 H 0.4779 0.9135 0.7966 0.048 Uiso 1 1 d . . .
C2A3 C 0.4089(9) 0.8349(13) 0.8201(13) 0.033(2) Uiso 1 1 d . . .
H231 H 0.4065 0.8628 0.8841 0.040 Uiso 1 1 calc R . .
O3A3 O 0.4785(9) 0.7306(12) 0.8957(12) 0.0408(16) Uani 1 1 d . . .
H332 H 0.4788 0.6750 0.8903 0.049 Uiso 1 1 calc R . .
C3A3 C 0.4092(9) 0.7331(12) 0.8101(12) 0.031(2) Uiso 1 1 d . . .
H331 H 0.4148 0.7041 0.7486 0.037 Uiso 1 1 calc R . .
C4A3 C 0.3262(9) 0.6788(13) 0.8029(13) 0.033(2) Uiso 1 1 d . . .
H431 H 0.3235 0.7031 0.8673 0.040 Uiso 1 1 calc R . .
O4A2 O 0.3374(9) 0.8024(11) 0.6460(11) 0.0323(14) Uani 1 1 d . . .
O5A3 O 0.2581(9) 0.7871(12) 0.7321(12) 0.0397(16) Uani 1 1 d . . .
C5A3 C 0.2502(9) 0.6888(13) 0.7167(13) 0.037(2) Uiso 1 1 d . E .
H531 H 0.2516 0.6602 0.6523 0.044 Uiso 1 1 calc R . .
O6A3 O 0.0990(10) 0.6515(13) 0.6231(13) 0.046(4) Uiso 0.69(2) 1 d P E 3
H631 H 0.0713 0.5977 0.5821 0.055 Uiso 0.69(2) 1 calc PR E 3
C6A3 C 0.1682(10) 0.6445(14) 0.7095(14) 0.050(3) Uiso 1 1 d . . .
C1A4 C 0.3157(9) 0.5397(12) 0.8536(12) 0.031(2) Uiso 1 1 d . . .
H141 H 0.3206 0.5880 0.9133 0.037 Uiso 1 1 calc R . .
O2A4 O 0.4671(8) 0.5609(12) 0.9382(11) 0.0366(15) Uani 1 1 d . . .
H242 H 0.4689 0.6000 0.9878 0.044 Uiso 1 1 calc R . .
C2A4 C 0.3867(9) 0.4946(12) 0.8852(12) 0.031(2) Uiso 1 1 d . . .
H241 H 0.3791 0.4612 0.9310 0.037 Uiso 1 1 calc R . .
O3A4 O 0.4446(9) 0.3759(12) 0.8272(11) 0.0373(15) Uani 1 1 d . . .
H342 H 0.4443 0.3498 0.7805 0.045 Uiso 1 1 d . . .
C3A4 C 0.3798(9) 0.4231(13) 0.7957(12) 0.032(2) Uiso 1 1 d . . .
H341 H 0.3872 0.4543 0.7483 0.038 Uiso 1 1 calc R . .
C4A4 C 0.2941(9) 0.3511(12) 0.7441(12) 0.032(2) Uiso 1 1 d . . .
H441 H 0.2902 0.3140 0.7883 0.038 Uiso 1 1 calc R . .
O4A3 O 0.3253(9) 0.5838(11) 0.7842(11) 0.0320(14) Uani 1 1 d . . .
O5A4 O 0.2366(8) 0.4728(12) 0.8077(11) 0.0367(15) Uani 1 1 d . . .
C5A4 C 0.2227(9) 0.3981(12) 0.7207(12) 0.031(2) Uiso 1 1 d . . .
H541 H 0.2212 0.4256 0.6674 0.037 Uiso 1 1 calc R . .
O6A4 O 0.1375(9) 0.2837(12) 0.7538(12) 0.0509(19) Uani 1 1 d D . .
H643 H 0.1328 0.3187 0.8009 0.061 Uiso 1 1 calc R . .
C6A4 C 0.1382(10) 0.3316(13) 0.6846(12) 0.043(2) Uiso 1 1 d D . .
H641 H 0.0955 0.3664 0.6749 0.051 Uiso 1 1 calc R . .
H642 H 0.1229 0.2853 0.6193 0.051 Uiso 1 1 calc R . .
C1A5 C 0.2643(10) 0.1929(13) 0.6372(13) 0.037(2) Uiso 1 1 d . . .
H151 H 0.2617 0.1832 0.6980 0.044 Uiso 1 1 calc R . .
O2A5 O 0.4126(9) 0.2011(12) 0.7031(11) 0.0454(17) Uani 1 1 d . . .
H252 H 0.4419 0.1540 0.6820 0.054 Uiso 1 1 d . . .
C2A5 C 0.3329(10) 0.1539(13) 0.6227(13) 0.037(2) Uiso 1 1 d . . .
H251 H 0.3199 0.0862 0.6162 0.044 Uiso 1 1 calc R . .
O3A5 O 0.3935(9) 0.1238(11) 0.5053(11) 0.0409(16) Uani 1 1 d . . .
H352 H 0.3656 0.0698 0.4611 0.049 Uiso 1 1 d . . .
C3A5 C 0.3319(9) 0.1641(12) 0.5247(12) 0.033(2) Uiso 1 1 d . . .
H351 H 0.3443 0.2315 0.5295 0.040 Uiso 1 1 calc R . .
C4A5 C 0.2472(10) 0.1107(13) 0.4406(13) 0.035(2) Uiso 1 1 d . . .
H451 H 0.2363 0.0429 0.4342 0.042 Uiso 1 1 calc R . .
O4A4 O 0.2852(8) 0.2896(11) 0.6522(11) 0.0304(14) Uani 1 1 d . . .
O5A5 O 0.1859(9) 0.1477(12) 0.5553(12) 0.0447(17) Uani 1 1 d . . .
C5A5 C 0.1800(10) 0.1484(13) 0.4595(13) 0.044(2) Uiso 1 1 d . F .
H551 H 0.1865 0.2136 0.4568 0.053 Uiso 1 1 calc R . .
O6A5 O 0.0778(10) -0.0045(13) 0.3991(12) 0.051(3) Uiso 0.81(2) 1 d P F 6
H651 H 0.0426 -0.0118 0.4218 0.061 Uiso 0.81(2) 1 calc PR F 6
C6A5 C 0.0922(11) 0.0899(14) 0.3900(14) 0.058(3) Uiso 1 1 d . . .
C1A6 C 0.2214(9) 0.0420(13) 0.2686(13) 0.032(2) Uiso 1 1 d . . .
H161 H 0.2112 -0.0146 0.2886 0.039 Uiso 1 1 calc R . .
O2A6 O 0.3658(9) 0.0375(12) 0.3125(12) 0.0426(16) Uani 1 1 d . . .
H262 H 0.4061 0.0833 0.3273 0.051 Uiso 1 1 calc R . .
C2A6 C 0.2925(10) 0.0428(13) 0.2374(13) 0.040(2) Uiso 1 1 d . . .
H261 H 0.2730 -0.0143 0.1783 0.048 Uiso 1 1 calc R . .
O3A6 O 0.3678(9) 0.1270(12) 0.1677(12) 0.0452(17) Uani 1 1 d . . .
H362 H 0.4132 0.1279 0.2135 0.054 Uiso 1 1 calc R . .
C3A6 C 0.3049(10) 0.1266(13) 0.2031(13) 0.037(2) Uiso 1 1 d . . .
H361 H 0.3239 0.1849 0.2608 0.044 Uiso 1 1 calc R . .
C4A6 C 0.2251(9) 0.1251(13) 0.1222(12) 0.032(2) Uiso 1 1 d . . .
H461 H 0.2096 0.0716 0.0610 0.038 Uiso 1 1 calc R . .
O4A5 O 0.2466(9) 0.1229(11) 0.3508(11) 0.0342(14) Uani 1 1 d . . .
O5A6 O 0.1467(8) 0.0388(11) 0.1864(11) 0.0328(14) Uani 1 1 d . . .
C5A6 C 0.1536(9) 0.1162(12) 0.1525(12) 0.031(2) Uiso 1 1 d . . .
H561 H 0.1652 0.1744 0.2069 0.037 Uiso 1 1 calc R . .
O6A6 O 0.0051(9) 0.0959(12) 0.0976(12) 0.0476(18) Uani 1 1 d D . .
H663 H 0.0271 0.1264 0.1587 0.057 Uiso 1 1 calc R . .
C6A6 C 0.0685(9) 0.1003(13) 0.0634(13) 0.039(2) Uiso 1 1 d D . .
H661 H 0.0708 0.1522 0.0356 0.047 Uiso 1 1 calc R . .
H662 H 0.0551 0.0413 0.0102 0.047 Uiso 1 1 calc R . .
C1A7 C 0.2197(9) 0.2120(13) 0.0028(13) 0.033(2) Uiso 1 1 d . . .
H171 H 0.2051 0.1465 -0.0416 0.039 Uiso 1 1 calc R . .
O2A7 O 0.3648(9) 0.2285(12) 0.0380(12) 0.0430(16) Uani 1 1 d . . .
H272 H 0.3985 0.2449 0.0156 0.052 Uiso 1 1 calc R . .
C2A7 C 0.2985(10) 0.2695(13) 0.0080(13) 0.035(2) Uiso 1 1 d . . .
H271 H 0.2859 0.2717 -0.0605 0.042 Uiso 1 1 calc R . .
O3A7 O 0.3920(8) 0.4267(12) 0.0793(12) 0.0384(16) Uani 1 1 d . . .
H372 H 0.4328 0.4046 0.1005 0.046 Uiso 1 1 calc R . .
C3A7 C 0.3195(9) 0.3693(12) 0.0758(12) 0.030(2) Uiso 1 1 d . . .
H371 H 0.3319 0.3683 0.1447 0.036 Uiso 1 1 calc R . .
C4A7 C 0.2462(9) 0.4070(12) 0.0386(12) 0.031(2) Uiso 1 1 d . . .
H471 H 0.2387 0.4158 -0.0264 0.037 Uiso 1 1 calc R . .
O4A6 O 0.2379(9) 0.2118(11) 0.1011(11) 0.0343(14) Uani 1 1 d . . .
O5A7 O 0.1516(8) 0.2499(12) -0.0350(11) 0.0336(14) Uani 1 1 d . . .
C5A7 C 0.1653(9) 0.3428(13) 0.0226(13) 0.035(2) Uiso 1 1 d . . .
H571 H 0.1688 0.3431 0.0891 0.041 Uiso 1 1 calc R . .
O6A7 O 0.0815(9) 0.3811(12) -0.1217(12) 0.0453(17) Uani 1 1 d . . .
H673 H 0.1130 0.4333 -0.1107 0.054 Uiso 1 1 calc R . .
C6A7 C 0.0886(10) 0.3709(13) -0.0325(13) 0.039(2) Uiso 1 1 d . . .
H671 H 0.0379 0.3232 -0.0457 0.047 Uiso 1 1 calc R . .
H672 H 0.0902 0.4308 0.0107 0.047 Uiso 1 1 calc R . .
C1B1 C 0.7866(9) 0.6871(12) 1.0431(12) 0.031(2) Uiso 1 1 d . . .
H114 H 0.7966 0.6669 1.1030 0.037 Uiso 1 1 calc R . .
O2B1 O 0.6428(9) 0.6744(12) 1.0127(12) 0.0408(16) Uani 1 1 d . . .
H215 H 0.6035 0.6681 0.9573 0.049 Uiso 1 1 calc R . .
C2B1 C 0.7163(10) 0.7334(13) 1.0258(13) 0.037(2) Uiso 1 1 d . . .
H214 H 0.7350 0.7893 1.0860 0.045 Uiso 1 1 calc R . .
O3B1 O 0.6397(9) 0.8157(12) 0.9224(11) 0.0406(16) Uani 1 1 d . . .
H315 H 0.6166 0.8201 0.8722 0.049 Uiso 1 1 d . . .
C3B1 C 0.7038(9) 0.7674(12) 0.9371(13) 0.030(2) Uiso 1 1 d . . .
H314 H 0.6860 0.7130 0.8759 0.036 Uiso 1 1 calc R . .
C4B1 C 0.7861(10) 0.8340(13) 0.9593(13) 0.035(2) Uiso 1 1 d . . .
H414 H 0.8018 0.8921 1.0160 0.042 Uiso 1 1 calc R . .
O4B7 O 0.7599(8) 0.6057(11) 0.9587(11) 0.0315(14) Uani 1 1 d . . .
O5B1 O 0.8619(9) 0.7472(12) 1.0608(11) 0.0359(15) Uani 1 1 d . . .
C5B1 C 0.8563(10) 0.7849(13) 0.9817(13) 0.036(2) Uiso 1 1 d . . .
H514 H 0.8446 0.7337 0.9203 0.043 Uiso 1 1 calc R . .
O6B1 O 0.9581(9) 0.9245(12) 1.1073(12) 0.059(2) Uani 1 1 d . . .
H616 H 1.0010 0.9230 1.1551 0.071 Uiso 1 1 calc R . .
C6B1 C 0.9411(10) 0.8535(13) 1.0195(13) 0.047(3) Uiso 1 1 d . . .
H614 H 0.9853 0.8207 1.0336 0.056 Uiso 1 1 calc R . .
H615 H 0.9415 0.8815 0.9679 0.056 Uiso 1 1 calc R . .
C1B2 C 0.7960(10) 0.9515(13) 0.8779(13) 0.034(2) Uiso 1 1 d . . .
H124 H 0.8097 0.9909 0.9468 0.041 Uiso 1 1 calc R . .
O2B2 O 0.6491(9) 0.9442(12) 0.8228(12) 0.0384(15) Uani 1 1 d . . .
H225 H 0.6408 0.9936 0.8497 0.046 Uiso 1 1 calc R . .
C2B2 C 0.7187(9) 0.9670(12) 0.8018(12) 0.0288(19) Uiso 1 1 d . . .
H224 H 0.7309 1.0340 0.8054 0.035 Uiso 1 1 calc R . .
O3B2 O 0.6260(8) 0.9211(12) 0.6262(11) 0.0353(15) Uani 1 1 d . . .
H325 H 0.5963 0.8663 0.5585 0.042 Uiso 1 1 d . . .
C3B2 C 0.6978(9) 0.9056(12) 0.6979(12) 0.030(2) Uiso 1 1 d . . .
H324 H 0.6856 0.8384 0.6937 0.036 Uiso 1 1 calc R . .
C4B2 C 0.7718(9) 0.9313(13) 0.6781(12) 0.032(2) Uiso 1 1 d . . .
H424 H 0.7805 0.9961 0.6742 0.038 Uiso 1 1 calc R . .
O4B1 O 0.7750(8) 0.8556(11) 0.8688(11) 0.0330(14) Uani 1 1 d . . .
O5B2 O 0.8651(8) 0.9758(12) 0.8564(11) 0.0348(15) Uani 1 1 d . . .
C5B2 C 0.8527(9) 0.9226(12) 0.7584(12) 0.030(2) Uiso 1 1 d . . .
H524 H 0.8466 0.8555 0.7535 0.036 Uiso 1 1 calc R . .
O6B2 O 0.9370(9) 1.0546(12) 0.7491(12) 0.0447(17) Uani 1 1 d . . .
H626 H 0.9838 1.0784 0.7523 0.054 Uiso 1 1 calc R . .
C6B2 C 0.9311(10) 0.9619(13) 0.7498(13) 0.039(2) Uiso 1 1 d . . .
H624 H 0.9813 0.9607 0.8069 0.046 Uiso 1 1 calc R . .
H625 H 0.9292 0.9228 0.6876 0.046 Uiso 1 1 calc R . .
C1B3 C 0.7675(10) 0.8995(13) 0.5126(13) 0.036(2) Uiso 1 1 d . . .
H134 H 0.7851 0.9693 0.5391 0.044 Uiso 1 1 calc R . .
O2B3 O 0.6230(9) 0.9004(12) 0.4388(11) 0.0375(15) Uani 1 1 d . . .
H235 H 0.5853 0.9030 0.3865 0.045 Uiso 1 1 calc R . .
C2B3 C 0.6848(9) 0.8664(13) 0.4167(12) 0.033(2) Uiso 1 1 d . . .
H234 H 0.6943 0.8956 0.3690 0.039 Uiso 1 1 calc R . .
O3B3 O 0.5844(9) 0.7346(12) 0.2797(12) 0.0413(16) Uani 1 1 d . . .
H335 H 0.5688 0.7817 0.2704 0.050 Uiso 1 1 calc R . .
C3B3 C 0.6592(10) 0.7625(13) 0.3688(12) 0.032(2) Uiso 1 1 d . . .
H334 H 0.6493 0.7318 0.4154 0.038 Uiso 1 1 calc R . .
C4B3 C 0.7320(10) 0.7365(13) 0.3519(12) 0.034(2) Uiso 1 1 d . . .
H434 H 0.7415 0.7641 0.3032 0.041 Uiso 1 1 calc R . .
O4B2 O 0.7535(8) 0.8641(11) 0.5834(11) 0.0335(14) Uani 1 1 d . . .
O5B3 O 0.8314(9) 0.8691(12) 0.4931(12) 0.0427(17) Uani 1 1 d . . .
C5B3 C 0.8111(10) 0.7707(13) 0.4508(13) 0.040(2) Uiso 1 1 d . . .
H534 H 0.8017 0.7400 0.4976 0.048 Uiso 1 1 calc R . .
O6B3 O 0.8979(10) 0.7843(13) 0.3677(14) 0.083(3) Uani 1 1 d . . .
H636 H 0.9294 0.8394 0.3961 0.100 Uiso 1 1 calc R . .
C6B3 C 0.8861(11) 0.7496(14) 0.4365(14) 0.052(3) Uiso 1 1 d . . .
H634 H 0.9374 0.7773 0.5011 0.062 Uiso 1 1 calc R . .
H635 H 0.8770 0.6812 0.4147 0.062 Uiso 1 1 calc R . .
C1B4 C 0.7053(9) 0.5970(12) 0.2169(12) 0.0288(19) Uiso 1 1 d . . .
H144 H 0.7094 0.6468 0.1858 0.035 Uiso 1 1 calc R . .
O2B4 O 0.5529(8) 0.5654(12) 0.1390(11) 0.0345(14) Uani 1 1 d . . .
H245 H 0.5579 0.6066 0.1126 0.041 Uiso 1 1 calc R . .
C2B4 C 0.6209(9) 0.5217(12) 0.1516(12) 0.0288(19) Uiso 1 1 d . . .
H244 H 0.6178 0.4922 0.0847 0.035 Uiso 1 1 calc R . .
O3B4 O 0.5373(8) 0.3760(12) 0.1350(12) 0.0397(16) Uani 1 1 d . . .
H345 H 0.5332 0.3348 0.1618 0.048 Uiso 1 1 calc R . .
C3B4 C 0.6135(9) 0.4486(12) 0.1992(13) 0.032(2) Uiso 1 1 d . . .
H344 H 0.6137 0.4768 0.2647 0.039 Uiso 1 1 calc R . .
C4B4 C 0.6867(9) 0.4090(12) 0.2151(13) 0.031(2) Uiso 1 1 d . . .
H444 H 0.6806 0.3717 0.1490 0.038 Uiso 1 1 calc R . .
O4B3 O 0.7079(8) 0.6364(11) 0.3129(11) 0.0288(13) Uani 1 1 d . . .
O5B4 O 0.7716(8) 0.5563(11) 0.2266(11) 0.0311(14) Uani 1 1 d . . .
C5B4 C 0.7712(9) 0.4820(13) 0.2709(13) 0.032(2) Uiso 1 1 d . . .
H544 H 0.7822 0.5097 0.3417 0.039 Uiso 1 1 calc R . .
O6B4 O 0.8300(9) 0.3997(12) 0.1707(11) 0.0442(17) Uani 1 1 d D . .
H646 H 0.7786 0.3724 0.1344 0.053 Uiso 1 1 calc R . .
C6B4 C 0.8434(10) 0.4450(13) 0.2699(12) 0.040(2) Uiso 1 1 d D . .
H644 H 0.8957 0.4974 0.3039 0.048 Uiso 1 1 calc R . .
H645 H 0.8508 0.4002 0.3074 0.048 Uiso 1 1 calc R . .
C1B5 C 0.6907(10) 0.2564(13) 0.2385(13) 0.040(2) Uiso 1 1 d . . .
H154 H 0.6937 0.2472 0.1736 0.048 Uiso 1 1 calc R . .
O2B5 O 0.5397(9) 0.1971(12) 0.1504(12) 0.0475(18) Uani 1 1 d . . .
H255 H 0.5442 0.1918 0.0973 0.057 Uiso 1 1 calc R . .
C2B5 C 0.6124(10) 0.1866(13) 0.2223(13) 0.040(2) Uiso 1 1 d . . .
H254 H 0.6165 0.1224 0.1962 0.048 Uiso 1 1 calc R . .
O3B5 O 0.5352(9) 0.1288(12) 0.3033(12) 0.0455(17) Uani 1 1 d . . .
H355 H 0.5332 0.1346 0.3578 0.055 Uiso 1 1 calc R . .
C3B5 C 0.6075(10) 0.1956(13) 0.3191(13) 0.038(2) Uiso 1 1 d . . .
H354 H 0.6027 0.2594 0.3453 0.046 Uiso 1 1 calc R . .
C4B5 C 0.6893(10) 0.1854(13) 0.3955(12) 0.036(2) Uiso 1 1 d . . .
H454 H 0.6928 0.1203 0.3723 0.043 Uiso 1 1 calc R . .
O4B4 O 0.6844(9) 0.3476(12) 0.2733(11) 0.0362(15) Uani 1 1 d . . .
O5B5 O 0.7649(9) 0.2441(12) 0.3097(12) 0.0487(18) Uani 1 1 d . . .
C5B5 C 0.7658(10) 0.2543(13) 0.4055(13) 0.045(2) Uiso 1 1 d . G .
H554 H 0.7659 0.3195 0.4358 0.053 Uiso 1 1 calc R . .
O6B5 O 0.8428(12) 0.1339(16) 0.4277(16) 0.093(6) Uiso 0.73(3) 1 d P G 1
H654 H 0.8409 0.1249 0.3709 0.112 Uiso 0.73(3) 1 calc PR G 1
C6B5 C 0.8459(12) 0.2362(15) 0.4717(15) 0.072(4) Uiso 1 1 d . . .
C1B6 C 0.6941(9) 0.1318(13) 0.5327(13) 0.033(2) Uiso 1 1 d . . .
H164 H 0.6903 0.0739 0.4833 0.039 Uiso 1 1 calc R . .
O2B6 O 0.5425(8) 0.0844(12) 0.4687(11) 0.0362(15) Uani 1 1 d . . .
H265 H 0.5395 0.0353 0.4279 0.043 Uiso 1 1 calc R . .
C2B6 C 0.6201(9) 0.1118(12) 0.5567(12) 0.030(2) Uiso 1 1 d . . .
H264 H 0.6234 0.0605 0.5866 0.036 Uiso 1 1 calc R . .
O3B6 O 0.5592(9) 0.1811(11) 0.6574(12) 0.0397(16) Uani 1 1 d . . .
H365 H 0.5471 0.1183 0.6438 0.048 Uiso 1 1 d . . .
C3B6 C 0.6270(9) 0.2010(13) 0.6331(12) 0.032(2) Uiso 1 1 d . . .
H364 H 0.6231 0.2527 0.6036 0.039 Uiso 1 1 calc R . .
C4B6 C 0.7113(9) 0.2269(12) 0.7229(12) 0.0293(19) Uiso 1 1 d . . .
H464 H 0.7129 0.1780 0.7562 0.035 Uiso 1 1 calc R . .
O4B5 O 0.6872(8) 0.2019(11) 0.4884(11) 0.0322(14) Uani 1 1 d . . .
O5B6 O 0.7701(9) 0.1560(11) 0.6172(11) 0.0370(15) Uani 1 1 d . . .
C5B6 C 0.7837(10) 0.2385(13) 0.6948(13) 0.035(2) Uiso 1 1 d . . .
H564 H 0.7864 0.2933 0.6703 0.043 Uiso 1 1 calc R . .
O6B6 O 0.8689(9) 0.1815(12) 0.8252(11) 0.0418(16) Uani 1 1 d . . .
H666 H 0.8985 0.1484 0.8121 0.050 Uiso 1 1 calc R . .
C6B6 C 0.8689(10) 0.2520(13) 0.7812(13) 0.036(2) Uiso 1 1 d . . .
H664 H 0.9119 0.2534 0.7563 0.043 Uiso 1 1 calc R . .
H665 H 0.8848 0.3132 0.8326 0.043 Uiso 1 1 calc R . .
C1B7 C 0.7399(10) 0.3243(13) 0.8918(13) 0.036(2) Uiso 1 1 d . . .
H174 H 0.7406 0.2620 0.9010 0.044 Uiso 1 1 calc R . .
O2B7 O 0.5940(9) 0.2871(12) 0.8470(11) 0.0405(16) Uani 1 1 d . . .
H275 H 0.5559 0.3047 0.8583 0.049 Uiso 1 1 calc R . .
C2B7 C 0.6717(10) 0.3542(13) 0.9110(13) 0.035(2) Uiso 1 1 d . . .
H274 H 0.6837 0.3587 0.9812 0.042 Uiso 1 1 calc R . .
O3B7 O 0.6104(9) 0.4828(12) 0.9257(12) 0.0405(16) Uani 1 1 d . . .
H375 H 0.5908 0.4453 0.9414 0.049 Uiso 1 1 d . . .
C3B7 C 0.6707(9) 0.4503(12) 0.9006(12) 0.031(2) Uiso 1 1 d . . .
H374 H 0.6582 0.4477 0.8306 0.038 Uiso 1 1 calc R . .
C4B7 C 0.7578(9) 0.5171(12) 0.9729(12) 0.0258(18) Uiso 1 1 d . . .
H474 H 0.7685 0.5233 1.0432 0.031 Uiso 1 1 calc R . .
O4B6 O 0.7205(9) 0.3152(11) 0.7905(11) 0.0350(15) Uani 1 1 d . . .
O5B7 O 0.8196(9) 0.3881(12) 0.9559(11) 0.0374(15) Uani 1 1 d . . .
C5B7 C 0.8264(9) 0.4819(13) 0.9521(13) 0.033(2) Uiso 1 1 d . . .
H574 H 0.8198 0.4829 0.8848 0.040 Uiso 1 1 calc R . .
O6B7 O 0.9285(9) 0.5296(12) 1.1264(12) 0.0425(16) Uani 1 1 d . . .
H676 H 0.8853 0.4945 1.1217 0.051 Uiso 1 1 calc R . .
C6B7 C 0.9136(10) 0.5373(13) 1.0299(13) 0.038(2) Uiso 1 1 d . . .
H674 H 0.9549 0.5146 1.0103 0.046 Uiso 1 1 calc R . .
H675 H 0.9218 0.6038 1.0341 0.046 Uiso 1 1 calc R . .
O6C5 O 0.038(2) 0.177(3) 0.394(3) 0.036(11) Uiso 0.19(2) 1 d P F 5
H652 H -0.0038 0.1642 0.3379 0.043 Uiso 0.19(2) 1 calc PR F 5
O6C3 O 0.170(3) 0.659(3) 0.799(3) 0.096(14) Uiso 0.31(2) 1 d P E 4
H632 H 0.1275 0.6223 0.7941 0.115 Uiso 0.31(2) 1 calc PR E 4
O6D5 O 0.914(2) 0.332(3) 0.498(3) 0.076(14) Uiso 0.27(3) 1 d P G 2
H655 H 0.9245 0.3308 0.4492 0.091 Uiso 0.27(3) 1 calc PR G 2
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
O30C O30A O30B 131(5) . . ?
O28B O24B O24A 123(2) 1_556 . ?
O28A O28B O24B 177(3) . 1_554 ?
O30A O30B O30C 23(3) . . ?
O30A O30C O17W 119(4) . . ?
O30A O30C O30B 26(3) . . ?
O17W O30C O30B 109(3) . . ?
O1A C2A C3A 117.8(13) . . ?
O1A C2A C7A 122.0(13) . . ?
C3A C2A C7A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 120.9 . . ?
C6A C5A C8A 119.1 . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
O9A C8A O10A 125.4 . . ?
O9A C8A C5A 121.3 . . ?
O10A C8A C5A 112.3 . . ?
C8A O10A C11A 124.3 . . ?
O1B C2B C3B 120.2(10) . . ?
O1B C2B C7B 119.6(10) . . ?
C3B C2B C7B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 121.1 . . ?
C6B C5B C8B 118.4 . . ?
C5B C6B C7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
O9B C8B O10B 122.1 . . ?
O9B C8B C5B 121.5 . . ?
O10B C8B C5B 116.4 . . ?
C8B O10B C11B 121.0 . . ?
O1C C2C C3C 122(2) . . ?
O1C C2C C7C 116(2) . . ?
C3C C2C C7C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C C8C 116.1 . . ?
C4C C5C C8C 123.3 . . ?
C5C C6C C7C 120.0 . . ?
C6C C7C C2C 120.0 . . ?
O10C C8C O9C 119.7 . . ?
O10C C8C C5C 121.5 . . ?
O9C C8C C5C 110.8 . . ?
C8C O10C C11C 115.1 . . ?
O1D C2D C3D 144(2) . . ?
O1D C2D C7D 95(2) . . ?
C3D C2D C7D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D C8D 127.9 . . ?
C4D C5D C8D 112.0 . . ?
C7D C6D C5D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
O9D C8D O10D 117.5 . . ?
O9D C8D C5D 111.2 . . ?
O10D C8D C5D 131.2 . . ?
C8D O10D C11D 116.2 . . ?
O5A1 C1A1 O4A7 110.2(7) . . ?
O5A1 C1A1 C2A1 111.4(8) . . ?
O4A7 C1A1 C2A1 108.0(7) . . ?
O2A1 C2A1 C1A1 111.2(8) . . ?
O2A1 C2A1 C3A1 111.3(7) . . ?
C1A1 C2A1 C3A1 111.4(7) . . ?
O3A1 C3A1 C4A1 108.8(7) . . ?
O3A1 C3A1 C2A1 111.1(7) . . ?
C4A1 C3A1 C2A1 108.4(7) . . ?
O4A1 C4A1 C3A1 109.6(7) . . ?
O4A1 C4A1 C5A1 109.8(7) . . ?
C3A1 C4A1 C5A1 109.8(7) . . ?
C1A1 O4A7 C4A7 117.4(7) . . ?
C1A1 O5A1 C5A1 115.0(7) . . ?
O5A1 C5A1 C6A1 107.3(8) . . ?
O5A1 C5A1 C4A1 109.4(7) . . ?
C6A1 C5A1 C4A1 113.5(8) . . ?
C5A1 C6A1 O6A1 109.4(9) . . ?
O5A2 C1A2 O4A1 113.4(7) . . ?
O5A2 C1A2 C2A2 111.6(7) . . ?
O4A1 C1A2 C2A2 108.1(7) . . ?
O2A2 C2A2 C1A2 113.1(8) . . ?
O2A2 C2A2 C3A2 111.0(7) . . ?
C1A2 C2A2 C3A2 108.1(7) . . ?
O3A2 C3A2 C4A2 109.2(7) . . ?
O3A2 C3A2 C2A2 110.4(7) . . ?
C4A2 C3A2 C2A2 109.3(7) . . ?
O4A2 C4A2 C3A2 107.2(7) . . ?
O4A2 C4A2 C5A2 107.8(7) . . ?
C3A2 C4A2 C5A2 114.0(8) . . ?
C4A1 O4A1 C1A2 118.2(6) . . ?
C1A2 O5A2 C5A2 113.6(6) . . ?
O5A2 C5A2 C6A2 106.0(7) . . ?
O5A2 C5A2 C4A2 109.5(7) . . ?
C6A2 C5A2 C4A2 112.4(8) . . ?
O6A2 C6A2 C5A2 112.0(8) . . ?
O5A3 C1A3 O4A2 110.6(8) . . ?
O5A3 C1A3 C2A3 111.5(8) . . ?
O4A2 C1A3 C2A3 106.8(7) . . ?
O2A3 C2A3 C1A3 114.1(8) . . ?
O2A3 C2A3 C3A3 109.4(7) . . ?
C1A3 C2A3 C3A3 110.4(8) . . ?
O3A3 C3A3 C2A3 109.4(7) . . ?
O3A3 C3A3 C4A3 109.6(7) . . ?
C2A3 C3A3 C4A3 109.1(7) . . ?
O4A3 C4A3 C3A3 107.5(7) . . ?
O4A3 C4A3 C5A3 109.8(8) . . ?
C3A3 C4A3 C5A3 110.3(8) . . ?
C1A3 O4A2 C4A2 119.2(7) . . ?
C1A3 O5A3 C5A3 115.7(7) . . ?
O5A3 C5A3 C6A3 108.3(8) . . ?
O5A3 C5A3 C4A3 108.5(8) . . ?
C6A3 C5A3 C4A3 113.7(9) . . ?
O6C3 C6A3 O6A3 124.1(19) . . ?
O6C3 C6A3 C5A3 111.7(19) . . ?
O6A3 C6A3 C5A3 111.0(9) . . ?
O5A4 C1A4 O4A3 110.0(7) . . ?
O5A4 C1A4 C2A4 111.3(7) . . ?
O4A3 C1A4 C2A4 106.8(7) . . ?
O2A4 C2A4 C3A4 111.7(7) . . ?
O2A4 C2A4 C1A4 112.6(7) . . ?
C3A4 C2A4 C1A4 109.5(8) . . ?
O3A4 C3A4 C2A4 109.3(7) . . ?
O3A4 C3A4 C4A4 108.8(7) . . ?
C2A4 C3A4 C4A4 109.7(7) . . ?
O4A4 C4A4 C3A4 108.7(7) . . ?
O4A4 C4A4 C5A4 109.0(7) . . ?
C3A4 C4A4 C5A4 111.3(8) . . ?
C4A3 O4A3 C1A4 117.6(7) . . ?
C1A4 O5A4 C5A4 114.5(7) . . ?
O5A4 C5A4 C6A4 107.4(7) . . ?
O5A4 C5A4 C4A4 111.4(7) . . ?
C6A4 C5A4 C4A4 113.0(8) . . ?
O6A4 C6A4 C5A4 111.5(8) . . ?
O5A5 C1A5 O4A4 110.4(8) . . ?
O5A5 C1A5 C2A5 111.2(8) . . ?
O4A4 C1A5 C2A5 109.1(8) . . ?
O2A5 C2A5 C1A5 111.8(8) . . ?
O2A5 C2A5 C3A5 110.1(8) . . ?
C1A5 C2A5 C3A5 107.7(8) . . ?
O3A5 C3A5 C4A5 107.9(8) . . ?
O3A5 C3A5 C2A5 109.6(7) . . ?
C4A5 C3A5 C2A5 108.6(8) . . ?
O4A5 C4A5 C3A5 107.8(8) . . ?
O4A5 C4A5 C5A5 109.5(8) . . ?
C3A5 C4A5 C5A5 109.8(8) . . ?
C1A5 O4A4 C4A4 117.2(7) . . ?
C1A5 O5A5 C5A5 116.3(7) . . ?
O5A5 C5A5 C6A5 102.3(9) . . ?
O5A5 C5A5 C4A5 110.7(8) . . ?
C6A5 C5A5 C4A5 114.3(9) . . ?
O6A5 C6A5 C5A5 111.3(10) . . ?
O6A5 C6A5 O6C5 133.5(14) . . ?
C5A5 C6A5 O6C5 99.8(14) . . ?
O4A5 C1A6 O5A6 111.2(7) . . ?
O4A5 C1A6 C2A6 108.5(8) . . ?
O5A6 C1A6 C2A6 109.4(8) . . ?
O2A6 C2A6 C3A6 114.3(8) . . ?
O2A6 C2A6 C1A6 111.9(8) . . ?
C3A6 C2A6 C1A6 108.7(8) . . ?
O3A6 C3A6 C4A6 109.2(8) . . ?
O3A6 C3A6 C2A6 110.4(8) . . ?
C4A6 C3A6 C2A6 110.6(8) . . ?
O4A6 C4A6 C3A6 108.1(7) . . ?
O4A6 C4A6 C5A6 108.8(7) . . ?
C3A6 C4A6 C5A6 111.5(8) . . ?
C1A6 O4A5 C4A5 117.7(7) . . ?
C5A6 O5A6 C1A6 114.2(7) . . ?
O5A6 C5A6 C4A6 110.4(7) . . ?
O5A6 C5A6 C6A6 107.1(7) . . ?
C4A6 C5A6 C6A6 111.2(7) . . ?
O6A6 C6A6 C5A6 108.3(7) . . ?
O5A7 C1A7 O4A6 110.9(7) . . ?
O5A7 C1A7 C2A7 110.8(7) . . ?
O4A6 C1A7 C2A7 107.1(7) . . ?
O2A7 C2A7 C1A7 111.4(8) . . ?
O2A7 C2A7 C3A7 113.4(8) . . ?
C1A7 C2A7 C3A7 108.6(8) . . ?
O3A7 C3A7 C4A7 110.6(7) . . ?
O3A7 C3A7 C2A7 110.1(7) . . ?
C4A7 C3A7 C2A7 109.7(8) . . ?
O4A7 C4A7 C3A7 108.1(7) . . ?
O4A7 C4A7 C5A7 109.9(7) . . ?
C3A7 C4A7 C5A7 112.6(8) . . ?
C1A7 O4A6 C4A6 120.9(7) . . ?
C5A7 O5A7 C1A7 114.2(7) . . ?
O5A7 C5A7 C6A7 105.7(7) . . ?
O5A7 C5A7 C4A7 111.6(7) . . ?
C6A7 C5A7 C4A7 113.0(8) . . ?
O6A7 C6A7 C5A7 113.8(8) . . ?
O5B1 C1B1 O4B7 110.8(7) . . ?
O5B1 C1B1 C2B1 112.5(7) . . ?
O4B7 C1B1 C2B1 108.6(7) . . ?
O2B1 C2B1 C1B1 112.1(8) . . ?
O2B1 C2B1 C3B1 112.5(8) . . ?
C1B1 C2B1 C3B1 108.0(8) . . ?
O3B1 C3B1 C4B1 109.7(7) . . ?
O3B1 C3B1 C2B1 108.7(7) . . ?
C4B1 C3B1 C2B1 108.9(8) . . ?
O4B1 C4B1 C3B1 107.4(7) . . ?
O4B1 C4B1 C5B1 106.3(7) . . ?
C3B1 C4B1 C5B1 110.1(8) . . ?
C4B7 O4B7 C1B1 119.1(6) . . ?
C1B1 O5B1 C5B1 114.6(7) . . ?
O5B1 C5B1 C6B1 105.9(8) . . ?
O5B1 C5B1 C4B1 109.9(7) . . ?
C6B1 C5B1 C4B1 111.0(8) . . ?
O6B1 C6B1 C5B1 109.8(8) . . ?
O4B1 C1B2 O5B2 111.4(7) . . ?
O4B1 C1B2 C2B2 106.6(7) . . ?
O5B2 C1B2 C2B2 109.0(7) . . ?
O2B2 C2B2 C3B2 109.7(7) . . ?
O2B2 C2B2 C1B2 109.9(7) . . ?
C3B2 C2B2 C1B2 109.3(7) . . ?
O3B2 C3B2 C4B2 109.7(7) . . ?
O3B2 C3B2 C2B2 109.3(7) . . ?
C4B2 C3B2 C2B2 108.4(7) . . ?
O4B2 C4B2 C3B2 106.7(7) . . ?
O4B2 C4B2 C5B2 107.3(7) . . ?
C3B2 C4B2 C5B2 111.5(8) . . ?
C1B2 O4B1 C4B1 116.7(7) . . ?
C1B2 O5B2 C5B2 114.9(7) . . ?
O5B2 C5B2 C6B2 106.2(7) . . ?
O5B2 C5B2 C4B2 109.3(7) . . ?
C6B2 C5B2 C4B2 113.0(8) . . ?
O6B2 C6B2 C5B2 110.0(8) . . ?
O4B2 C1B3 O5B3 111.3(8) . . ?
O4B2 C1B3 C2B3 108.2(7) . . ?
O5B3 C1B3 C2B3 110.4(8) . . ?
O2B3 C2B3 C3B3 113.8(8) . . ?
O2B3 C2B3 C1B3 108.7(7) . . ?
C3B3 C2B3 C1B3 111.3(8) . . ?
O3B3 C3B3 C2B3 110.0(7) . . ?
O3B3 C3B3 C4B3 112.4(8) . . ?
C2B3 C3B3 C4B3 107.7(8) . . ?
O4B3 C4B3 C5B3 109.8(7) . . ?
O4B3 C4B3 C3B3 106.2(7) . . ?
C5B3 C4B3 C3B3 109.6(8) . . ?
C1B3 O4B2 C4B2 117.4(7) . . ?
C1B3 O5B3 C5B3 113.6(7) . . ?
O5B3 C5B3 C4B3 109.8(8) . . ?
O5B3 C5B3 C6B3 107.1(8) . . ?
C4B3 C5B3 C6B3 111.2(9) . . ?
O6B3 C6B3 C5B3 111.8(10) . . ?
O5B4 C1B4 O4B3 110.6(7) . . ?
O5B4 C1B4 C2B4 109.5(7) . . ?
O4B3 C1B4 C2B4 107.4(7) . . ?
O2B4 C2B4 C3B4 110.4(7) . . ?
O2B4 C2B4 C1B4 108.9(7) . . ?
C3B4 C2B4 C1B4 110.0(7) . . ?
O3B4 C3B4 C2B4 109.5(7) . . ?
O3B4 C3B4 C4B4 109.3(8) . . ?
C2B4 C3B4 C4B4 108.6(7) . . ?
O4B4 C4B4 C3B4 107.6(7) . . ?
O4B4 C4B4 C5B4 108.0(7) . . ?
C3B4 C4B4 C5B4 113.8(8) . . ?
C4B3 O4B3 C1B4 116.0(7) . . ?
C1B4 O5B4 C5B4 114.2(6) . . ?
O5B4 C5B4 C6B4 105.9(7) . . ?
O5B4 C5B4 C4B4 110.6(7) . . ?
C6B4 C5B4 C4B4 114.0(8) . . ?
O6B4 C6B4 C5B4 112.0(7) . . ?
O4B4 C1B5 O5B5 110.1(8) . . ?
O4B4 C1B5 C2B5 108.1(8) . . ?
O5B5 C1B5 C2B5 110.6(8) . . ?
O2B5 C2B5 C3B5 111.5(8) . . ?
O2B5 C2B5 C1B5 110.6(8) . . ?
C3B5 C2B5 C1B5 111.0(8) . . ?
O3B5 C3B5 C2B5 110.4(8) . . ?
O3B5 C3B5 C4B5 112.0(8) . . ?
C2B5 C3B5 C4B5 109.2(8) . . ?
O4B5 C4B5 C5B5 110.3(8) . . ?
O4B5 C4B5 C3B5 108.8(7) . . ?
C5B5 C4B5 C3B5 110.4(8) . . ?
C1B5 O4B4 C4B4 118.0(7) . . ?
C1B5 O5B5 C5B5 113.5(7) . . ?
O5B5 C5B5 C6B5 107.7(9) . . ?
O5B5 C5B5 C4B5 111.1(8) . . ?
C6B5 C5B5 C4B5 109.9(10) . . ?
C5B5 C6B5 O6B5 108.9(12) . . ?
C5B5 C6B5 O6D5 100.2(16) . . ?
O6B5 C6B5 O6D5 131.0(18) . . ?
O5B6 C1B6 O4B5 112.0(7) . . ?
O5B6 C1B6 C2B6 111.4(8) . . ?
O4B5 C1B6 C2B6 108.5(7) . . ?
O2B6 C2B6 C1B6 110.7(7) . . ?
O2B6 C2B6 C3B6 110.6(7) . . ?
C1B6 C2B6 C3B6 107.8(7) . . ?
O3B6 C3B6 C4B6 111.9(8) . . ?
O3B6 C3B6 C2B6 107.6(7) . . ?
C4B6 C3B6 C2B6 107.5(7) . . ?
O4B6 C4B6 C3B6 107.2(7) . . ?
O4B6 C4B6 C5B6 108.4(7) . . ?
C3B6 C4B6 C5B6 111.9(8) . . ?
C1B6 O4B5 C4B5 118.7(7) . . ?
C1B6 O5B6 C5B6 114.1(7) . . ?
O5B6 C5B6 C4B6 109.7(8) . . ?
O5B6 C5B6 C6B6 106.2(7) . . ?
C4B6 C5B6 C6B6 113.3(8) . . ?
O6B6 C6B6 C5B6 113.0(8) . . ?
O5B7 C1B7 O4B6 110.2(7) . . ?
O5B7 C1B7 C2B7 112.4(8) . . ?
O4B6 C1B7 C2B7 107.3(8) . . ?
O2B7 C2B7 C1B7 110.2(8) . . ?
O2B7 C2B7 C3B7 111.9(8) . . ?
C1B7 C2B7 C3B7 110.3(8) . . ?
O3B7 C3B7 C2B7 111.1(7) . . ?
O3B7 C3B7 C4B7 108.8(7) . . ?
C2B7 C3B7 C4B7 107.4(7) . . ?
O4B7 C4B7 C3B7 108.1(7) . . ?
O4B7 C4B7 C5B7 108.6(7) . . ?
C3B7 C4B7 C5B7 110.8(7) . . ?
C1B7 O4B6 C4B6 119.8(7) . . ?
C1B7 O5B7 C5B7 114.6(7) . . ?
O5B7 C5B7 C6B7 104.8(7) . . ?
O5B7 C5B7 C4B7 109.4(7) . . ?
C6B7 C5B7 C4B7 112.8(8) . . ?
O6B7 C6B7 C5B7 111.6(8) . . ?
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
O17W O30C 1.60(5) . ?
O18A O18B 0.88(6) . ?
O19A O19B 0.81(4) . ?
O20A O20B 1.08(3) . ?
O21A O21B 0.99(3) . ?
O22A O22B 0.68(4) . ?
O23A O23B 0.91(2) . ?
O24A O24B 1.76(4) . ?
O25A O25B 0.79(3) . ?
O26A O26B 1.10(4) . ?
O27A O27B 0.74(2) . ?
O28A O28B 1.03(3) . ?
O29A O29B 0.94(3) . ?
O30A O30C 0.92(4) . ?
O30A O30B 1.02(4) . ?
O24B O28B 1.57(5) 1_556 ?
O28B O24B 1.57(5) 1_554 ?
O30B O30C 1.76(5) . ?
O1A C2A 1.354(6) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.4787 . ?
C6A C7A 1.3900 . ?
C8A O9A 1.1929 . ?
C8A O10A 1.3430 . ?
O10A C11A 1.4017 . ?
O1B C2B 1.364(6) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.4734 . ?
C6B C7B 1.3900 . ?
C8B O9B 1.2153 . ?
C8B O10B 1.3355 . ?
O10B C11B 1.4368 . ?
O1C C2C 1.356(6) . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C5C C8C 1.4697 . ?
C6C C7C 1.3900 . ?
C8C O10C 1.2180 . ?
C8C O9C 1.3347 . ?
O10C C11C 1.4538 . ?
O1D C2D 1.354(6) . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C5D C8D 1.8525 . ?
C6D C7D 1.3900 . ?
C8D O9D 1.3215 . ?
C8D O10D 1.3355 . ?
O10D C11D 1.4546 . ?
C1A1 O5A1 1.388(12) . ?
C1A1 O4A7 1.424(12) . ?
C1A1 C2A1 1.518(14) . ?
O2A1 C2A1 1.414(11) . ?
C2A1 C3A1 1.534(13) . ?
O3A1 C3A1 1.427(11) . ?
C3A1 C4A1 1.510(12) . ?
C4A1 O4A1 1.410(11) . ?
C4A1 C5A1 1.541(13) . ?
O4A7 C4A7 1.449(11) . ?
O5A1 C5A1 1.455(12) . ?
C5A1 C6A1 1.463(14) . ?
O6A1 C6A1 1.476(14) . ?
C1A2 O5A2 1.386(11) . ?
C1A2 O4A1 1.428(11) . ?
C1A2 C2A2 1.499(13) . ?
O2A2 C2A2 1.426(11) . ?
C2A2 C3A2 1.549(13) . ?
O3A2 C3A2 1.425(11) . ?
C3A2 C4A2 1.461(13) . ?
C4A2 O4A2 1.451(11) . ?
C4A2 C5A2 1.544(13) . ?
O5A2 C5A2 1.447(11) . ?
C5A2 C6A2 1.520(13) . ?
O6A2 C6A2 1.439(13) . ?
C1A3 O5A3 1.392(12) . ?
C1A3 O4A2 1.430(12) . ?
C1A3 C2A3 1.510(13) . ?
O2A3 C2A3 1.402(12) . ?
C2A3 C3A3 1.535(13) . ?
O3A3 C3A3 1.429(11) . ?
C3A3 C4A3 1.540(13) . ?
C4A3 O4A3 1.414(11) . ?
C4A3 C5A3 1.549(13) . ?
O5A3 C5A3 1.445(12) . ?
C5A3 C6A3 1.472(15) . ?
O6A3 C6A3 1.464(16) . ?
C6A3 O6C3 1.33(4) . ?
C1A4 O5A4 1.409(11) . ?
C1A4 O4A3 1.442(11) . ?
C1A4 C2A4 1.518(13) . ?
O2A4 C2A4 1.418(11) . ?
C2A4 C3A4 1.498(13) . ?
O3A4 C3A4 1.453(11) . ?
C3A4 C4A4 1.522(13) . ?
C4A4 O4A4 1.440(11) . ?
C4A4 C5A4 1.535(13) . ?
O5A4 C5A4 1.451(11) . ?
C5A4 C6A4 1.498(14) . ?
O6A4 C6A4 1.433(6) . ?
C1A5 O5A5 1.396(12) . ?
C1A5 O4A4 1.410(12) . ?
C1A5 C2A5 1.526(14) . ?
O2A5 C2A5 1.405(12) . ?
C2A5 C3A5 1.549(13) . ?
O3A5 C3A5 1.448(11) . ?
C3A5 C4A5 1.494(14) . ?
C4A5 O4A5 1.435(12) . ?
C4A5 C5A5 1.520(14) . ?
O5A5 C5A5 1.441(13) . ?
C5A5 C6A5 1.490(17) . ?
O6A5 C6A5 1.479(16) . ?
C6A5 O6C5 1.79(4) . ?
C1A6 O4A5 1.410(11) . ?
C1A6 O5A6 1.425(11) . ?
C1A6 C2A6 1.534(14) . ?
O2A6 C2A6 1.403(12) . ?
C2A6 C3A6 1.516(14) . ?
O3A6 C3A6 1.437(12) . ?
C3A6 C4A6 1.481(14) . ?
C4A6 O4A6 1.445(11) . ?
C4A6 C5A6 1.530(13) . ?
O5A6 C5A6 1.412(11) . ?
C5A6 C6A6 1.539(13) . ?
O6A6 C6A6 1.432(6) . ?
C1A7 O5A7 1.418(12) . ?
C1A7 O4A6 1.420(11) . ?
C1A7 C2A7 1.508(13) . ?
O2A7 C2A7 1.408(12) . ?
C2A7 C3A7 1.528(13) . ?
O3A7 C3A7 1.428(11) . ?
C3A7 C4A7 1.488(13) . ?
C4A7 C5A7 1.518(13) . ?
O5A7 C5A7 1.417(12) . ?
C5A7 C6A7 1.503(14) . ?
O6A7 C6A7 1.379(12) . ?
C1B1 O5B1 1.398(11) . ?
C1B1 O4B7 1.430(11) . ?
C1B1 C2B1 1.514(13) . ?
O2B1 C2B1 1.391(12) . ?
C2B1 C3B1 1.523(13) . ?
O3B1 C3B1 1.441(11) . ?
C3B1 C4B1 1.521(13) . ?
C4B1 O4B1 1.454(11) . ?
C4B1 C5B1 1.540(14) . ?
O4B7 C4B7 1.423(11) . ?
O5B1 C5B1 1.442(12) . ?
C5B1 C6B1 1.511(15) . ?
O6B1 C6B1 1.412(14) . ?
C1B2 O4B1 1.418(12) . ?
C1B2 O5B2 1.427(11) . ?
C1B2 C2B2 1.524(13) . ?
O2B2 C2B2 1.426(11) . ?
C2B2 C3B2 1.519(13) . ?
O3B2 C3B2 1.432(11) . ?
C3B2 C4B2 1.495(13) . ?
C4B2 O4B2 1.455(12) . ?
C4B2 C5B2 1.548(13) . ?
O5B2 C5B2 1.448(11) . ?
C5B2 C6B2 1.512(14) . ?
O6B2 C6B2 1.413(12) . ?
C1B3 O4B2 1.413(12) . ?
C1B3 O5B3 1.417(12) . ?
C1B3 C2B3 1.530(13) . ?
O2B3 C2B3 1.427(11) . ?
C2B3 C3B3 1.498(13) . ?
O3B3 C3B3 1.404(12) . ?
C3B3 C4B3 1.529(13) . ?
C4B3 O4B3 1.434(12) . ?
C4B3 C5B3 1.520(14) . ?
O5B3 C5B3 1.420(13) . ?
C5B3 C6B3 1.523(15) . ?
O6B3 C6B3 1.363(16) . ?
C1B4 O5B4 1.408(11) . ?
C1B4 O4B3 1.442(11) . ?
C1B4 C2B4 1.534(13) . ?
O2B4 C2B4 1.458(11) . ?
C2B4 C3B4 1.492(13) . ?
O3B4 C3B4 1.426(12) . ?
C3B4 C4B4 1.497(13) . ?
C4B4 O4B4 1.450(11) . ?
C4B4 C5B4 1.513(13) . ?
O5B4 C5B4 1.459(11) . ?
C5B4 C6B4 1.503(13) . ?
O6B4 C6B4 1.429(6) . ?
C1B5 O4B4 1.417(12) . ?
C1B5 O5B5 1.433(13) . ?
C1B5 C2B5 1.522(15) . ?
O2B5 C2B5 1.407(13) . ?
C2B5 C3B5 1.504(14) . ?
O3B5 C3B5 1.418(12) . ?
C3B5 C4B5 1.544(14) . ?
C4B5 O4B5 1.412(12) . ?
C4B5 C5B5 1.527(15) . ?
O5B5 C5B5 1.442(13) . ?
C5B5 C6B5 1.518(19) . ?
O6B5 C6B5 1.54(2) . ?
C6B5 O6D5 1.61(4) . ?
C1B6 O5B6 1.386(11) . ?
C1B6 O4B5 1.398(11) . ?
C1B6 C2B6 1.521(13) . ?
O2B6 C2B6 1.424(11) . ?
C2B6 C3B6 1.535(13) . ?
O3B6 C3B6 1.420(12) . ?
C3B6 C4B6 1.511(13) . ?
C4B6 O4B6 1.443(11) . ?
C4B6 C5B6 1.525(13) . ?
O5B6 C5B6 1.435(12) . ?
C5B6 C6B6 1.528(14) . ?
O6B6 C6B6 1.405(12) . ?
C1B7 O5B7 1.407(12) . ?
C1B7 O4B6 1.425(12) . ?
C1B7 C2B7 1.488(14) . ?
O2B7 C2B7 1.404(12) . ?
C2B7 C3B7 1.523(13) . ?
O3B7 C3B7 1.411(11) . ?
C3B7 C4B7 1.528(13) . ?
C4B7 C5B7 1.539(12) . ?
O5B7 C5B7 1.442(12) . ?
C5B7 C6B7 1.498(14) . ?
O6B7 C6B7 1.440(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O30B O30A O30C O17W 73(7) . . . . ?
O30A O30B O30C O17W -118(7) . . . . ?
O1A C2A C3A C4A 176.2(14) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A 178.5 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C8A C5A C6A C7A -178.6 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
O1A C2A C7A C6A -176.0(14) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C4A C5A C8A O9A 173.4 . . . . ?
C6A C5A C8A O9A -8.0 . . . . ?
C4A C5A C8A O10A 3.9 . . . . ?
C6A C5A C8A O10A -177.6 . . . . ?
O9A C8A O10A C11A -7.5 . . . . ?
C5A C8A O10A C11A 161.5 . . . . ?
O1B C2B C3B C4B 175.6(12) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C8B 171.6 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C8B C5B C6B C7B -171.8 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
O1B C2B C7B C6B -175.6(12) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C4B C5B C8B O9B -176.4 . . . . ?
C6B C5B C8B O9B -4.6 . . . . ?
C4B C5B C8B O10B 6.1 . . . . ?
C6B C5B C8B O10B 177.8 . . . . ?
O9B C8B O10B C11B -6.6 . . . . ?
C5B C8B O10B C11B 171.0 . . . . ?
O1C C2C C3C C4C 162(2) . . . . ?
C7C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C8C -170.9 . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C8C C5C C6C C7C 171.6 . . . . ?
C5C C6C C7C C2C 0.0 . . . . ?
O1C C2C C7C C6C -163(2) . . . . ?
C3C C2C C7C C6C 0.0 . . . . ?
C6C C5C C8C O10C -137.5 . . . . ?
C4C C5C C8C O10C 33.7 . . . . ?
C6C C5C C8C O9C 11.0 . . . . ?
C4C C5C C8C O9C -177.7 . . . . ?
O9C C8C O10C C11C -9.7 . . . . ?
C5C C8C O10C C11C 136.2 . . . . ?
O1D C2D C3D C4D 159.1(18) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D C8D -177.1 . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C8D C5D C6D C7D 176.6 . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
O1D C2D C7D C6D -167.7(16) . . . . ?
C3D C2D C7D C6D 0.0 . . . . ?
C6D C5D C8D O9D 0.7 . . . . ?
C4D C5D C8D O9D 177.6 . . . . ?
C6D C5D C8D O10D -179.4 . . . . ?
C4D C5D C8D O10D -2.5 . . . . ?
O9D C8D O10D C11D -22.6 . . . . ?
C5D C8D O10D C11D 157.5 . . . . ?
O5A1 C1A1 C2A1 O2A1 179.0(7) . . . . ?
O4A7 C1A1 C2A1 O2A1 57.8(9) . . . . ?
O5A1 C1A1 C2A1 C3A1 54.2(10) . . . . ?
O4A7 C1A1 C2A1 C3A1 -67.0(9) . . . . ?
O2A1 C2A1 C3A1 O3A1 61.0(10) . . . . ?
C1A1 C2A1 C3A1 O3A1 -174.3(7) . . . . ?
O2A1 C2A1 C3A1 C4A1 -179.5(7) . . . . ?
C1A1 C2A1 C3A1 C4A1 -54.7(10) . . . . ?
O3A1 C3A1 C4A1 O4A1 -61.9(9) . . . . ?
C2A1 C3A1 C4A1 O4A1 177.1(7) . . . . ?
O3A1 C3A1 C4A1 C5A1 177.5(7) . . . . ?
C2A1 C3A1 C4A1 C5A1 56.5(9) . . . . ?
O5A1 C1A1 O4A7 C4A7 116.8(8) . . . . ?
C2A1 C1A1 O4A7 C4A7 -121.3(8) . . . . ?
O4A7 C1A1 O5A1 C5A1 63.2(10) . . . . ?
C2A1 C1A1 O5A1 C5A1 -56.7(10) . . . . ?
C1A1 O5A1 C5A1 C6A1 -178.1(8) . . . . ?
C1A1 O5A1 C5A1 C4A1 58.3(10) . . . . ?
O4A1 C4A1 C5A1 O5A1 -177.8(7) . . . . ?
C3A1 C4A1 C5A1 O5A1 -57.3(9) . . . . ?
O4A1 C4A1 C5A1 C6A1 62.4(10) . . . . ?
C3A1 C4A1 C5A1 C6A1 -177.1(8) . . . . ?
O5A1 C5A1 C6A1 O6A1 -64.4(10) . . . . ?
C4A1 C5A1 C6A1 O6A1 56.6(11) . . . . ?
O5A2 C1A2 C2A2 O2A2 -175.8(7) . . . . ?
O4A1 C1A2 C2A2 O2A2 58.8(9) . . . . ?
O5A2 C1A2 C2A2 C3A2 61.0(9) . . . . ?
O4A1 C1A2 C2A2 C3A2 -64.4(9) . . . . ?
O2A2 C2A2 C3A2 O3A2 60.3(10) . . . . ?
C1A2 C2A2 C3A2 O3A2 -175.2(7) . . . . ?
O2A2 C2A2 C3A2 C4A2 -179.6(7) . . . . ?
C1A2 C2A2 C3A2 C4A2 -55.1(10) . . . . ?
O3A2 C3A2 C4A2 O4A2 -68.2(9) . . . . ?
C2A2 C3A2 C4A2 O4A2 170.9(7) . . . . ?
O3A2 C3A2 C4A2 C5A2 172.5(7) . . . . ?
C2A2 C3A2 C4A2 C5A2 51.6(10) . . . . ?
C3A1 C4A1 O4A1 C1A2 124.0(8) . . . . ?
C5A1 C4A1 O4A1 C1A2 -115.3(8) . . . . ?
O5A2 C1A2 O4A1 C4A1 107.3(8) . . . . ?
C2A2 C1A2 O4A1 C4A1 -128.4(8) . . . . ?
O4A1 C1A2 O5A2 C5A2 59.8(9) . . . . ?
C2A2 C1A2 O5A2 C5A2 -62.6(9) . . . . ?
C1A2 O5A2 C5A2 C6A2 175.8(7) . . . . ?
C1A2 O5A2 C5A2 C4A2 54.3(9) . . . . ?
O4A2 C4A2 C5A2 O5A2 -169.0(7) . . . . ?
C3A2 C4A2 C5A2 O5A2 -50.1(10) . . . . ?
O4A2 C4A2 C5A2 C6A2 73.4(9) . . . . ?
C3A2 C4A2 C5A2 C6A2 -167.6(8) . . . . ?
O5A2 C5A2 C6A2 O6A2 -64.8(10) . . . . ?
C4A2 C5A2 C6A2 O6A2 54.8(11) . . . . ?
O5A3 C1A3 C2A3 O2A3 179.3(7) . . . . ?
O4A2 C1A3 C2A3 O2A3 58.4(10) . . . . ?
O5A3 C1A3 C2A3 C3A3 55.6(10) . . . . ?
O4A2 C1A3 C2A3 C3A3 -65.3(9) . . . . ?
O2A3 C2A3 C3A3 O3A3 59.8(10) . . . . ?
C1A3 C2A3 C3A3 O3A3 -173.8(7) . . . . ?
O2A3 C2A3 C3A3 C4A3 179.6(7) . . . . ?
C1A3 C2A3 C3A3 C4A3 -54.0(10) . . . . ?
O3A3 C3A3 C4A3 O4A3 -65.8(9) . . . . ?
C2A3 C3A3 C4A3 O4A3 174.5(7) . . . . ?
O3A3 C3A3 C4A3 C5A3 174.4(7) . . . . ?
C2A3 C3A3 C4A3 C5A3 54.7(10) . . . . ?
O5A3 C1A3 O4A2 C4A2 114.7(8) . . . . ?
C2A3 C1A3 O4A2 C4A2 -123.9(8) . . . . ?
C3A2 C4A2 O4A2 C1A3 129.2(8) . . . . ?
C5A2 C4A2 O4A2 C1A3 -107.6(8) . . . . ?
O4A2 C1A3 O5A3 C5A3 58.9(10) . . . . ?
C2A3 C1A3 O5A3 C5A3 -59.7(10) . . . . ?
C1A3 O5A3 C5A3 C6A3 -177.3(8) . . . . ?
C1A3 O5A3 C5A3 C4A3 58.8(10) . . . . ?
O4A3 C4A3 C5A3 O5A3 -173.5(7) . . . . ?
C3A3 C4A3 C5A3 O5A3 -55.2(10) . . . . ?
O4A3 C4A3 C5A3 C6A3 66.0(11) . . . . ?
C3A3 C4A3 C5A3 C6A3 -175.7(8) . . . . ?
O5A3 C5A3 C6A3 O6C3 -80(2) . . . . ?
C4A3 C5A3 C6A3 O6C3 40(2) . . . . ?
O5A3 C5A3 C6A3 O6A3 62.9(11) . . . . ?
C4A3 C5A3 C6A3 O6A3 -176.5(9) . . . . ?
O5A4 C1A4 C2A4 O2A4 -175.7(7) . . . . ?
O4A3 C1A4 C2A4 O2A4 64.3(9) . . . . ?
O5A4 C1A4 C2A4 C3A4 59.3(10) . . . . ?
O4A3 C1A4 C2A4 C3A4 -60.7(9) . . . . ?
O2A4 C2A4 C3A4 O3A4 58.2(9) . . . . ?
C1A4 C2A4 C3A4 O3A4 -176.3(7) . . . . ?
O2A4 C2A4 C3A4 C4A4 177.5(7) . . . . ?
C1A4 C2A4 C3A4 C4A4 -57.0(10) . . . . ?
O3A4 C3A4 C4A4 O4A4 -67.1(9) . . . . ?
C2A4 C3A4 C4A4 O4A4 173.4(7) . . . . ?
O3A4 C3A4 C4A4 C5A4 172.9(7) . . . . ?
C2A4 C3A4 C4A4 C5A4 53.3(10) . . . . ?
C3A3 C4A3 O4A3 C1A4 122.9(8) . . . . ?
C5A3 C4A3 O4A3 C1A4 -117.0(8) . . . . ?
O5A4 C1A4 O4A3 C4A3 111.0(8) . . . . ?
C2A4 C1A4 O4A3 C4A3 -128.1(8) . . . . ?
O4A3 C1A4 O5A4 C5A4 60.3(9) . . . . ?
C2A4 C1A4 O5A4 C5A4 -57.8(10) . . . . ?
C1A4 O5A4 C5A4 C6A4 177.3(7) . . . . ?
C1A4 O5A4 C5A4 C4A4 53.1(10) . . . . ?
O4A4 C4A4 C5A4 O5A4 -169.9(7) . . . . ?
C3A4 C4A4 C5A4 O5A4 -50.0(10) . . . . ?
O4A4 C4A4 C5A4 C6A4 69.1(9) . . . . ?
C3A4 C4A4 C5A4 C6A4 -171.1(7) . . . . ?
O5A4 C5A4 C6A4 O6A4 -67.9(10) . . . . ?
C4A4 C5A4 C6A4 O6A4 55.4(11) . . . . ?
O5A5 C1A5 C2A5 O2A5 177.9(8) . . . . ?
O4A4 C1A5 C2A5 O2A5 55.9(10) . . . . ?
O5A5 C1A5 C2A5 C3A5 56.8(10) . . . . ?
O4A4 C1A5 C2A5 C3A5 -65.2(10) . . . . ?
O2A5 C2A5 C3A5 O3A5 60.6(10) . . . . ?
C1A5 C2A5 C3A5 O3A5 -177.3(8) . . . . ?
O2A5 C2A5 C3A5 C4A5 178.2(8) . . . . ?
C1A5 C2A5 C3A5 C4A5 -59.7(10) . . . . ?
O3A5 C3A5 C4A5 O4A5 -62.8(9) . . . . ?
C2A5 C3A5 C4A5 O4A5 178.5(7) . . . . ?
O3A5 C3A5 C4A5 C5A5 178.0(7) . . . . ?
C2A5 C3A5 C4A5 C5A5 59.3(10) . . . . ?
O5A5 C1A5 O4A4 C4A4 116.3(8) . . . . ?
C2A5 C1A5 O4A4 C4A4 -121.1(8) . . . . ?
C3A4 C4A4 O4A4 C1A5 126.0(8) . . . . ?
C5A4 C4A4 O4A4 C1A5 -112.6(8) . . . . ?
O4A4 C1A5 O5A5 C5A5 65.5(10) . . . . ?
C2A5 C1A5 O5A5 C5A5 -55.8(11) . . . . ?
C1A5 O5A5 C5A5 C6A5 176.1(9) . . . . ?
C1A5 O5A5 C5A5 C4A5 53.9(11) . . . . ?
O4A5 C4A5 C5A5 O5A5 -172.9(7) . . . . ?
C3A5 C4A5 C5A5 O5A5 -54.7(11) . . . . ?
O4A5 C4A5 C5A5 C6A5 72.2(11) . . . . ?
C3A5 C4A5 C5A5 C6A5 -169.7(9) . . . . ?
O5A5 C5A5 C6A5 O6A5 -58.0(11) . . . . ?
C4A5 C5A5 C6A5 O6A5 61.7(13) . . . . ?
O5A5 C5A5 C6A5 O6C5 86.8(14) . . . . ?
C4A5 C5A5 C6A5 O6C5 -153.5(13) . . . . ?
O4A5 C1A6 C2A6 O2A6 63.9(10) . . . . ?
O5A6 C1A6 C2A6 O2A6 -174.7(7) . . . . ?
O4A5 C1A6 C2A6 C3A6 -63.3(10) . . . . ?
O5A6 C1A6 C2A6 C3A6 58.1(10) . . . . ?
O2A6 C2A6 C3A6 O3A6 57.6(11) . . . . ?
C1A6 C2A6 C3A6 O3A6 -176.7(8) . . . . ?
O2A6 C2A6 C3A6 C4A6 178.5(8) . . . . ?
C1A6 C2A6 C3A6 C4A6 -55.7(11) . . . . ?
O3A6 C3A6 C4A6 O4A6 -65.4(9) . . . . ?
C2A6 C3A6 C4A6 O4A6 173.0(7) . . . . ?
O3A6 C3A6 C4A6 C5A6 175.1(7) . . . . ?
C2A6 C3A6 C4A6 C5A6 53.4(11) . . . . ?
O5A6 C1A6 O4A5 C4A5 116.6(8) . . . . ?
C2A6 C1A6 O4A5 C4A5 -123.1(8) . . . . ?
C3A5 C4A5 O4A5 C1A6 127.5(8) . . . . ?
C5A5 C4A5 O4A5 C1A6 -113.1(9) . . . . ?
O4A5 C1A6 O5A6 C5A6 58.6(9) . . . . ?
C2A6 C1A6 O5A6 C5A6 -61.2(9) . . . . ?
C1A6 O5A6 C5A6 C4A6 57.8(9) . . . . ?
C1A6 O5A6 C5A6 C6A6 179.0(7) . . . . ?
O4A6 C4A6 C5A6 O5A6 -172.2(7) . . . . ?
C3A6 C4A6 C5A6 O5A6 -53.0(10) . . . . ?
O4A6 C4A6 C5A6 C6A6 69.1(9) . . . . ?
C3A6 C4A6 C5A6 C6A6 -171.8(8) . . . . ?
O5A6 C5A6 C6A6 O6A6 61.3(9) . . . . ?
C4A6 C5A6 C6A6 O6A6 -178.0(7) . . . . ?
O5A7 C1A7 C2A7 O2A7 -175.3(7) . . . . ?
O4A6 C1A7 C2A7 O2A7 63.6(10) . . . . ?
O5A7 C1A7 C2A7 C3A7 59.2(10) . . . . ?
O4A6 C1A7 C2A7 C3A7 -61.9(9) . . . . ?
O2A7 C2A7 C3A7 O3A7 58.0(10) . . . . ?
C1A7 C2A7 C3A7 O3A7 -177.7(7) . . . . ?
O2A7 C2A7 C3A7 C4A7 179.9(7) . . . . ?
C1A7 C2A7 C3A7 C4A7 -55.8(10) . . . . ?
C1A1 O4A7 C4A7 C3A7 131.6(8) . . . . ?
C1A1 O4A7 C4A7 C5A7 -105.1(9) . . . . ?
O3A7 C3A7 C4A7 O4A7 -64.7(9) . . . . ?
C2A7 C3A7 C4A7 O4A7 173.8(7) . . . . ?
O3A7 C3A7 C4A7 C5A7 173.7(7) . . . . ?
C2A7 C3A7 C4A7 C5A7 52.1(10) . . . . ?
O5A7 C1A7 O4A6 C4A6 114.0(8) . . . . ?
C2A7 C1A7 O4A6 C4A6 -125.0(8) . . . . ?
C3A6 C4A6 O4A6 C1A7 125.7(8) . . . . ?
C5A6 C4A6 O4A6 C1A7 -113.0(8) . . . . ?
O4A6 C1A7 O5A7 C5A7 59.1(9) . . . . ?
C2A7 C1A7 O5A7 C5A7 -59.7(10) . . . . ?
C1A7 O5A7 C5A7 C6A7 177.1(7) . . . . ?
C1A7 O5A7 C5A7 C4A7 53.9(10) . . . . ?
O4A7 C4A7 C5A7 O5A7 -171.0(7) . . . . ?
C3A7 C4A7 C5A7 O5A7 -50.4(10) . . . . ?
O4A7 C4A7 C5A7 C6A7 70.1(10) . . . . ?
C3A7 C4A7 C5A7 C6A7 -169.3(8) . . . . ?
O5A7 C5A7 C6A7 O6A7 -68.9(10) . . . . ?
C4A7 C5A7 C6A7 O6A7 53.4(11) . . . . ?
O5B1 C1B1 C2B1 O2B1 -177.3(7) . . . . ?
O4B7 C1B1 C2B1 O2B1 59.6(10) . . . . ?
O5B1 C1B1 C2B1 C3B1 58.2(10) . . . . ?
O4B7 C1B1 C2B1 C3B1 -64.9(9) . . . . ?
O2B1 C2B1 C3B1 O3B1 58.4(10) . . . . ?
C1B1 C2B1 C3B1 O3B1 -177.3(7) . . . . ?
O2B1 C2B1 C3B1 C4B1 177.9(8) . . . . ?
C1B1 C2B1 C3B1 C4B1 -57.8(10) . . . . ?
O3B1 C3B1 C4B1 O4B1 -68.3(9) . . . . ?
C2B1 C3B1 C4B1 O4B1 172.8(7) . . . . ?
O3B1 C3B1 C4B1 C5B1 176.4(7) . . . . ?
C2B1 C3B1 C4B1 C5B1 57.5(10) . . . . ?
O5B1 C1B1 O4B7 C4B7 114.4(8) . . . . ?
C2B1 C1B1 O4B7 C4B7 -121.4(8) . . . . ?
O4B7 C1B1 O5B1 C5B1 63.5(9) . . . . ?
C2B1 C1B1 O5B1 C5B1 -58.3(10) . . . . ?
C1B1 O5B1 C5B1 C6B1 175.1(7) . . . . ?
C1B1 O5B1 C5B1 C4B1 55.2(10) . . . . ?
O4B1 C4B1 C5B1 O5B1 -170.5(7) . . . . ?
C3B1 C4B1 C5B1 O5B1 -54.5(10) . . . . ?
O4B1 C4B1 C5B1 C6B1 72.8(10) . . . . ?
C3B1 C4B1 C5B1 C6B1 -171.2(8) . . . . ?
O5B1 C5B1 C6B1 O6B1 -60.0(10) . . . . ?
C4B1 C5B1 C6B1 O6B1 59.3(11) . . . . ?
O4B1 C1B2 C2B2 O2B2 60.4(9) . . . . ?
O5B2 C1B2 C2B2 O2B2 -179.3(7) . . . . ?
O4B1 C1B2 C2B2 C3B2 -60.0(9) . . . . ?
O5B2 C1B2 C2B2 C3B2 60.3(9) . . . . ?
O2B2 C2B2 C3B2 O3B2 60.3(9) . . . . ?
C1B2 C2B2 C3B2 O3B2 -179.2(7) . . . . ?
O2B2 C2B2 C3B2 C4B2 179.8(7) . . . . ?
C1B2 C2B2 C3B2 C4B2 -59.6(9) . . . . ?
O3B2 C3B2 C4B2 O4B2 -67.3(9) . . . . ?
C2B2 C3B2 C4B2 O4B2 173.4(7) . . . . ?
O3B2 C3B2 C4B2 C5B2 175.8(7) . . . . ?
C2B2 C3B2 C4B2 C5B2 56.5(10) . . . . ?
O5B2 C1B2 O4B1 C4B1 115.6(8) . . . . ?
C2B2 C1B2 O4B1 C4B1 -125.6(8) . . . . ?
C3B1 C4B1 O4B1 C1B2 127.7(8) . . . . ?
C5B1 C4B1 O4B1 C1B2 -114.5(8) . . . . ?
O4B1 C1B2 O5B2 C5B2 57.5(10) . . . . ?
C2B2 C1B2 O5B2 C5B2 -59.9(9) . . . . ?
C1B2 O5B2 C5B2 C6B2 177.8(7) . . . . ?
C1B2 O5B2 C5B2 C4B2 55.6(9) . . . . ?
O4B2 C4B2 C5B2 O5B2 -169.9(7) . . . . ?
C3B2 C4B2 C5B2 O5B2 -53.3(10) . . . . ?
O4B2 C4B2 C5B2 C6B2 72.1(9) . . . . ?
C3B2 C4B2 C5B2 C6B2 -171.3(8) . . . . ?
O5B2 C5B2 C6B2 O6B2 -66.4(10) . . . . ?
C4B2 C5B2 C6B2 O6B2 53.4(11) . . . . ?
O4B2 C1B3 C2B3 O2B3 59.6(9) . . . . ?
O5B3 C1B3 C2B3 O2B3 -178.4(7) . . . . ?
O4B2 C1B3 C2B3 C3B3 -66.5(10) . . . . ?
O5B3 C1B3 C2B3 C3B3 55.6(10) . . . . ?
O2B3 C2B3 C3B3 O3B3 58.5(10) . . . . ?
C1B3 C2B3 C3B3 O3B3 -178.3(7) . . . . ?
O2B3 C2B3 C3B3 C4B3 -178.8(7) . . . . ?
C1B3 C2B3 C3B3 C4B3 -55.5(10) . . . . ?
O3B3 C3B3 C4B3 O4B3 -62.9(9) . . . . ?
C2B3 C3B3 C4B3 O4B3 175.9(7) . . . . ?
O3B3 C3B3 C4B3 C5B3 178.6(8) . . . . ?
C2B3 C3B3 C4B3 C5B3 57.4(10) . . . . ?
O5B3 C1B3 O4B2 C4B2 116.1(8) . . . . ?
C2B3 C1B3 O4B2 C4B2 -122.4(8) . . . . ?
C3B2 C4B2 O4B2 C1B3 132.5(8) . . . . ?
C5B2 C4B2 O4B2 C1B3 -107.8(8) . . . . ?
O4B2 C1B3 O5B3 C5B3 62.5(10) . . . . ?
C2B3 C1B3 O5B3 C5B3 -57.7(10) . . . . ?
C1B3 O5B3 C5B3 C4B3 60.3(10) . . . . ?
C1B3 O5B3 C5B3 C6B3 -178.9(8) . . . . ?
O4B3 C4B3 C5B3 O5B3 -175.6(7) . . . . ?
C3B3 C4B3 C5B3 O5B3 -59.3(10) . . . . ?
O4B3 C4B3 C5B3 C6B3 66.1(10) . . . . ?
C3B3 C4B3 C5B3 C6B3 -177.7(8) . . . . ?
O5B3 C5B3 C6B3 O6B3 -65.6(12) . . . . ?
C4B3 C5B3 C6B3 O6B3 54.3(13) . . . . ?
O5B4 C1B4 C2B4 O2B4 -177.9(6) . . . . ?
O4B3 C1B4 C2B4 O2B4 62.0(8) . . . . ?
O5B4 C1B4 C2B4 C3B4 61.0(9) . . . . ?
O4B3 C1B4 C2B4 C3B4 -59.1(9) . . . . ?
O2B4 C2B4 C3B4 O3B4 63.4(9) . . . . ?
C1B4 C2B4 C3B4 O3B4 -176.3(7) . . . . ?
O2B4 C2B4 C3B4 C4B4 -177.3(7) . . . . ?
C1B4 C2B4 C3B4 C4B4 -57.0(10) . . . . ?
O3B4 C3B4 C4B4 O4B4 -68.2(9) . . . . ?
C2B4 C3B4 C4B4 O4B4 172.4(7) . . . . ?
O3B4 C3B4 C4B4 C5B4 172.2(7) . . . . ?
C2B4 C3B4 C4B4 C5B4 52.8(10) . . . . ?
C5B3 C4B3 O4B3 C1B4 -119.8(8) . . . . ?
C3B3 C4B3 O4B3 C1B4 121.9(8) . . . . ?
O5B4 C1B4 O4B3 C4B3 109.4(8) . . . . ?
C2B4 C1B4 O4B3 C4B3 -131.2(7) . . . . ?
O4B3 C1B4 O5B4 C5B4 59.1(9) . . . . ?
C2B4 C1B4 O5B4 C5B4 -59.0(9) . . . . ?
C1B4 O5B4 C5B4 C6B4 177.2(7) . . . . ?
C1B4 O5B4 C5B4 C4B4 53.2(10) . . . . ?
O4B4 C4B4 C5B4 O5B4 -168.9(7) . . . . ?
C3B4 C4B4 C5B4 O5B4 -49.6(10) . . . . ?
O4B4 C4B4 C5B4 C6B4 71.8(9) . . . . ?
C3B4 C4B4 C5B4 C6B4 -168.8(7) . . . . ?
O5B4 C5B4 C6B4 O6B4 -66.5(10) . . . . ?
C4B4 C5B4 C6B4 O6B4 55.4(11) . . . . ?
O4B4 C1B5 C2B5 O2B5 60.9(10) . . . . ?
O5B5 C1B5 C2B5 O2B5 -178.4(8) . . . . ?
O4B4 C1B5 C2B5 C3B5 -63.4(10) . . . . ?
O5B5 C1B5 C2B5 C3B5 57.3(11) . . . . ?
O2B5 C2B5 C3B5 O3B5 57.5(11) . . . . ?
C1B5 C2B5 C3B5 O3B5 -178.7(8) . . . . ?
O2B5 C2B5 C3B5 C4B5 -179.0(8) . . . . ?
C1B5 C2B5 C3B5 C4B5 -55.2(11) . . . . ?
O3B5 C3B5 C4B5 O4B5 -62.4(10) . . . . ?
C2B5 C3B5 C4B5 O4B5 175.0(8) . . . . ?
O3B5 C3B5 C4B5 C5B5 176.5(8) . . . . ?
C2B5 C3B5 C4B5 C5B5 53.9(11) . . . . ?
O5B5 C1B5 O4B4 C4B4 117.7(8) . . . . ?
C2B5 C1B5 O4B4 C4B4 -121.3(8) . . . . ?
C3B4 C4B4 O4B4 C1B5 130.0(8) . . . . ?
C5B4 C4B4 O4B4 C1B5 -106.8(9) . . . . ?
O4B4 C1B5 O5B5 C5B5 61.0(10) . . . . ?
C2B5 C1B5 O5B5 C5B5 -58.4(11) . . . . ?
C1B5 O5B5 C5B5 C6B5 178.1(9) . . . . ?
C1B5 O5B5 C5B5 C4B5 57.7(11) . . . . ?
O4B5 C4B5 C5B5 O5B5 -174.8(7) . . . . ?
C3B5 C4B5 C5B5 O5B5 -54.6(11) . . . . ?
O4B5 C4B5 C5B5 C6B5 66.1(11) . . . . ?
C3B5 C4B5 C5B5 C6B5 -173.6(9) . . . . ?
O5B5 C5B5 C6B5 O6B5 -64.6(13) . . . . ?
C4B5 C5B5 C6B5 O6B5 56.5(14) . . . . ?
O5B5 C5B5 C6B5 O6D5 75.4(17) . . . . ?
C4B5 C5B5 C6B5 O6D5 -163.5(16) . . . . ?
O5B6 C1B6 C2B6 O2B6 -178.3(7) . . . . ?
O4B5 C1B6 C2B6 O2B6 58.0(9) . . . . ?
O5B6 C1B6 C2B6 C3B6 60.7(9) . . . . ?
O4B5 C1B6 C2B6 C3B6 -63.0(9) . . . . ?
O2B6 C2B6 C3B6 O3B6 60.6(9) . . . . ?
C1B6 C2B6 C3B6 O3B6 -178.3(7) . . . . ?
O2B6 C2B6 C3B6 C4B6 -178.7(7) . . . . ?
C1B6 C2B6 C3B6 C4B6 -57.6(9) . . . . ?
O3B6 C3B6 C4B6 O4B6 -67.1(9) . . . . ?
C2B6 C3B6 C4B6 O4B6 175.0(7) . . . . ?
O3B6 C3B6 C4B6 C5B6 174.2(7) . . . . ?
C2B6 C3B6 C4B6 C5B6 56.2(10) . . . . ?
O5B6 C1B6 O4B5 C4B5 110.2(9) . . . . ?
C2B6 C1B6 O4B5 C4B5 -126.5(8) . . . . ?
C5B5 C4B5 O4B5 C1B6 -116.9(9) . . . . ?
C3B5 C4B5 O4B5 C1B6 121.9(8) . . . . ?
O4B5 C1B6 O5B6 C5B6 60.8(10) . . . . ?
C2B6 C1B6 O5B6 C5B6 -60.9(10) . . . . ?
C1B6 O5B6 C5B6 C4B6 56.1(10) . . . . ?
C1B6 O5B6 C5B6 C6B6 178.8(7) . . . . ?
O4B6 C4B6 C5B6 O5B6 -172.0(7) . . . . ?
C3B6 C4B6 C5B6 O5B6 -54.0(10) . . . . ?
O4B6 C4B6 C5B6 C6B6 69.5(10) . . . . ?
C3B6 C4B6 C5B6 C6B6 -172.4(8) . . . . ?
O5B6 C5B6 C6B6 O6B6 -66.9(10) . . . . ?
C4B6 C5B6 C6B6 O6B6 53.6(11) . . . . ?
O5B7 C1B7 C2B7 O2B7 -178.5(7) . . . . ?
O4B6 C1B7 C2B7 O2B7 60.2(10) . . . . ?
O5B7 C1B7 C2B7 C3B7 57.5(10) . . . . ?
O4B6 C1B7 C2B7 C3B7 -63.9(10) . . . . ?
O2B7 C2B7 C3B7 O3B7 61.3(10) . . . . ?
C1B7 C2B7 C3B7 O3B7 -175.7(8) . . . . ?
O2B7 C2B7 C3B7 C4B7 -179.9(7) . . . . ?
C1B7 C2B7 C3B7 C4B7 -56.8(10) . . . . ?
C1B1 O4B7 C4B7 C3B7 127.9(8) . . . . ?
C1B1 O4B7 C4B7 C5B7 -111.8(8) . . . . ?
O3B7 C3B7 C4B7 O4B7 -64.1(9) . . . . ?
C2B7 C3B7 C4B7 O4B7 175.6(7) . . . . ?
O3B7 C3B7 C4B7 C5B7 177.1(7) . . . . ?
C2B7 C3B7 C4B7 C5B7 56.7(9) . . . . ?
O5B7 C1B7 O4B6 C4B6 115.3(8) . . . . ?
C2B7 C1B7 O4B6 C4B6 -122.0(8) . . . . ?
C3B6 C4B6 O4B6 C1B7 126.6(8) . . . . ?
C5B6 C4B6 O4B6 C1B7 -112.4(9) . . . . ?
O4B6 C1B7 O5B7 C5B7 62.3(9) . . . . ?
C2B7 C1B7 O5B7 C5B7 -57.4(10) . . . . ?
C1B7 O5B7 C5B7 C6B7 176.6(8) . . . . ?
C1B7 O5B7 C5B7 C4B7 55.4(10) . . . . ?
O4B7 C4B7 C5B7 O5B7 -174.0(7) . . . . ?
C3B7 C4B7 C5B7 O5B7 -55.5(9) . . . . ?
O4B7 C4B7 C5B7 C6B7 69.7(10) . . . . ?
C3B7 C4B7 C5B7 C6B7 -171.7(7) . . . . ?
O5B7 C5B7 C6B7 O6B7 -55.9(10) . . . . ?
C4B7 C5B7 C6B7 O6B7 63.0(10) . . . . ?
