#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007840.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_7007840
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Raston, Colin L.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Solution and solid state studies on the binding of isomeric carboranes
 C2B10H12 by p-Bu(t)-calix[5]arene.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5449
_journal_page_last               5453
_journal_paper_doi               10.1039/b611399k
_journal_year                    2006
_chemical_formula_moiety
'C55 H70 O5, C2 H12 B10, 0.25(C7 H8), 0.25(H2 O), 0.083(C2 H12 B10)'
_chemical_formula_sum            'C58.92 H85.5 B10.83 O5.25'
_chemical_formula_weight         994.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            12
_cell_length_a                   35.416(4)
_cell_length_b                   35.416
_cell_length_c                   18.021(2)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.29
_cell_volume                     19575(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            143969
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             6422
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00115(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11975
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.3400
_reflns_number_gt                6417
_reflns_number_total             11975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611399k.txt
_cod_data_source_block           tc008
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6/m
_cod_original_formula_sum        'C58.92 H85.50 B10.83 O5.25'
_cod_database_code               7007840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
O1 O -0.00195(17) 0.41925(18) 0.0000 0.0448(13) Uani 1 2 d S . .
H1 H 0.0063 0.4339 0.0394 0.067 Uiso 0.50 1 calc PR A 1
H1' H 0.0089 0.4359 -0.0367 0.067 Uiso 0.50 1 d PR A 2
C11 C 0.0113(2) 0.3887(2) 0.0000 0.0378(17) Uani 1 2 d S . .
C12 C 0.01723(17) 0.37297(17) 0.0672(3) 0.0407(13) Uani 1 1 d . . .
C13 C 0.0328(2) 0.3440(2) 0.0655(3) 0.0539(16) Uani 1 1 d . . .
H13 H 0.0367 0.3331 0.1112 0.065 Uiso 1 1 calc R . .
C14 C 0.0430(3) 0.3300(3) 0.0000 0.062(3) Uani 1 2 d SD . .
C17 C 0.0601(4) 0.2994(3) 0.0000 0.097(4) Uani 1 2 d SD . .
C18 C 0.0251(6) 0.2537(4) 0.0000 0.134(5) Uiso 0.50 2 d SPD B 1
H18A H 0.0372 0.2345 0.0000 0.200 Uiso 0.50 2 d SP C 1
H18B H 0.0067 0.2481 -0.0444 0.200 Uiso 0.50 1 d P D 1
C19 C 0.0868(4) 0.3041(5) 0.0647(6) 0.134(5) Uiso 0.50 1 d PD B 1
H19A H 0.0976 0.2835 0.0611 0.200 Uiso 0.50 1 calc PR B 1
H19B H 0.0692 0.2981 0.1098 0.200 Uiso 0.50 1 calc PR B 1
H19C H 0.1116 0.3339 0.0668 0.200 Uiso 0.50 1 calc PR B 1
C18' C 0.1079(5) 0.3222(7) 0.0000 0.134(5) Uiso 0.50 2 d SPD B 2
H18C H 0.1177 0.3007 0.0000 0.200 Uiso 0.50 2 d SP E 2
H18D H 0.1188 0.3404 -0.0444 0.200 Uiso 0.50 1 d P F 2
C19' C 0.0467(5) 0.2709(4) 0.0647(6) 0.134(5) Uiso 0.50 1 d PD B 2
H19D H 0.0594 0.2519 0.0620 0.200 Uiso 0.50 1 calc PR B 2
H19E H 0.0148 0.2530 0.0657 0.200 Uiso 0.50 1 calc PR B 2
H19F H 0.0568 0.2886 0.1099 0.200 Uiso 0.50 1 calc PR B 2
C1 C 0.00485(17) 0.38469(17) 0.1404(3) 0.0396(12) Uani 1 1 d . . .
H1A H -0.0187 0.3915 0.1311 0.048 Uiso 1 1 calc R . .
H1B H -0.0073 0.3587 0.1730 0.048 Uiso 1 1 calc R . .
O2 O 0.02307(11) 0.47364(12) 0.1281(2) 0.0434(9) Uani 1 1 d . . .
H2 H 0.0378 0.4997 0.1143 0.065 Uiso 0.50 1 calc PR G 1
H2' H 0.0165 0.4571 0.0910 0.065 Uiso 0.50 1 d PR G 2
C21 C 0.04733(15) 0.46437(17) 0.1779(3) 0.0351(12) Uani 1 1 d . . .
C22 C 0.07638(16) 0.49748(17) 0.2247(3) 0.0367(12) Uani 1 1 d . . .
C23 C 0.10299(17) 0.48869(18) 0.2701(3) 0.0399(12) Uani 1 1 d . . .
H23 H 0.1233 0.5112 0.3017 0.048 Uiso 1 1 calc R . .
C24 C 0.10108(16) 0.44862(18) 0.2711(3) 0.0382(12) Uani 1 1 d . . .
C25 C 0.06856(17) 0.41555(18) 0.2281(3) 0.0390(12) Uani 1 1 d . . .
H25 H 0.0650 0.3872 0.2305 0.047 Uiso 1 1 calc R . .
C26 C 0.04106(16) 0.42250(17) 0.1818(3) 0.0356(12) Uani 1 1 d . . .
C27 C 0.13326(18) 0.44172(19) 0.3185(3) 0.0457(14) Uani 1 1 d . . .
C28 C 0.1291(2) 0.3972(2) 0.3044(4) 0.0648(18) Uani 1 1 d . . .
H28A H 0.0993 0.3742 0.3156 0.097 Uiso 1 1 calc R . .
H28B H 0.1496 0.3938 0.3363 0.097 Uiso 1 1 calc R . .
H28C H 0.1358 0.3952 0.2523 0.097 Uiso 1 1 calc R . .
C29 C 0.1797(2) 0.4768(2) 0.3006(4) 0.069(2) Uani 1 1 d . . .
H29A H 0.1832 0.5056 0.3105 0.104 Uiso 1 1 calc R . .
H29B H 0.1858 0.4747 0.2482 0.104 Uiso 1 1 calc R . .
H29C H 0.2001 0.4726 0.3317 0.104 Uiso 1 1 calc R . .
C30 C 0.1242(2) 0.4450(3) 0.4004(3) 0.0671(19) Uani 1 1 d . . .
H30A H 0.1269 0.4735 0.4101 0.101 Uiso 1 1 calc R . .
H30B H 0.1453 0.4417 0.4309 0.101 Uiso 1 1 calc R . .
H30C H 0.0946 0.4218 0.4127 0.101 Uiso 1 1 calc R . .
C2 C 0.07924(16) 0.54134(16) 0.2280(3) 0.0369(12) Uani 1 1 d . . .
H2A H 0.0836 0.5512 0.2803 0.044 Uiso 1 1 calc R . .
H2B H 0.0511 0.5380 0.2112 0.044 Uiso 1 1 calc R . .
O3 O 0.06751(11) 0.56156(12) 0.0776(2) 0.0435(9) Uani 1 1 d . . .
H3 H 0.0701 0.5632 0.0312 0.065 Uiso 0.50 1 calc PR H 1
H3' H 0.0564 0.5354 0.0911 0.065 Uiso 0.50 1 d PR H 2
C31 C 0.10822(15) 0.58635(16) 0.1103(3) 0.0334(11) Uani 1 1 d . . .
C32 C 0.14089(17) 0.62189(16) 0.0711(3) 0.0353(12) Uani 1 1 d . . .
C33 C 0.18228(16) 0.64401(17) 0.1022(3) 0.0357(12) Uani 1 1 d . . .
H33 H 0.2048 0.6678 0.0757 0.043 Uiso 1 1 calc R . .
C34 C 0.19220(16) 0.63277(16) 0.1707(3) 0.0337(11) Uani 1 1 d . . .
C35 C 0.15788(16) 0.60001(16) 0.2097(3) 0.0354(12) Uani 1 1 d . . .
H35 H 0.1633 0.5932 0.2580 0.042 Uiso 1 1 calc R . .
C36 C 0.11556(16) 0.57643(16) 0.1814(3) 0.0348(11) Uani 1 1 d . . .
C37 C 0.23834(17) 0.65706(17) 0.2021(3) 0.0409(13) Uani 1 1 d . . .
C38 C 0.24616(19) 0.6283(2) 0.2564(4) 0.0607(18) Uani 1 1 d . . .
H38A H 0.2251 0.6193 0.2972 0.091 Uiso 1 1 calc R . .
H38B H 0.2758 0.6448 0.2763 0.091 Uiso 1 1 calc R . .
H38C H 0.2425 0.6024 0.2303 0.091 Uiso 1 1 calc R . .
C39 C 0.27207(18) 0.6706(2) 0.1390(4) 0.0543(16) Uani 1 1 d . . .
H39A H 0.2673 0.6885 0.1029 0.081 Uiso 1 1 calc R . .
H39B H 0.2688 0.6445 0.1144 0.081 Uiso 1 1 calc R . .
H39C H 0.3015 0.6874 0.1596 0.081 Uiso 1 1 calc R . .
C40 C 0.2457(2) 0.6984(2) 0.2422(4) 0.0650(19) Uani 1 1 d . . .
H40A H 0.2242 0.6904 0.2820 0.098 Uiso 1 1 calc R . .
H40B H 0.2425 0.7176 0.2068 0.098 Uiso 1 1 calc R . .
H40C H 0.2751 0.7135 0.2633 0.098 Uiso 1 1 calc R . .
C3 C 0.1313(3) 0.6379(2) 0.0000 0.0359(17) Uani 1 2 d S . .
H3A H 0.1484 0.6701 0.0000 0.043 Uiso 1 2 calc SR . .
H3B H 0.1001 0.6293 0.0000 0.043 Uiso 1 2 calc SR . .
C01 C 0.1742(3) 0.5342(3) 0.0448(5) 0.104(3) Uiso 1 1 d . . .
H101 H 0.1720 0.5608 0.0745 0.156 Uiso 1 1 calc R . .
B12 B 0.2279(10) 0.5065(9) 0.0000 0.077(5) Uiso 0.50 2 d SP . 1
H121 H 0.2606 0.5089 0.0000 0.116 Uiso 1 2 calc SR . 1
B12' B 0.1807(9) 0.4477(9) 0.0000 0.077(5) Uiso 0.50 2 d SP . 2
B13 B 0.2225(5) 0.5438(5) 0.0000 0.088(4) Uiso 1 2 d S . .
H131 H 0.2549 0.5746 0.0000 0.131 Uiso 1 2 calc SR . 1
B14 B 0.2042(4) 0.5167(4) 0.0802(8) 0.111(4) Uiso 1 1 d . . .
H141 H 0.2223 0.5295 0.1337 0.167 Uiso 1 1 calc R I 1
B15 B 0.1500(3) 0.4844(3) 0.0750(5) 0.074(2) Uiso 1 1 d . . .
H151 H 0.1297 0.4747 0.1266 0.111 Uiso 1 1 calc R . 1
B16 B 0.1301(5) 0.4945(4) 0.0000 0.076(3) Uiso 1 2 d S . .
H161 H 0.0970 0.4911 0.0000 0.114 Uiso 1 2 calc SR . .
B17 B 0.1350(5) 0.4493(5) 0.0000 0.076(3) Uiso 1 2 d S . .
H171 H 0.1083 0.4144 0.0000 0.114 Uiso 1 2 calc SR J 1
B18 B 0.1764(8) 0.4614(9) 0.0648(13) 0.102(5) Uiso 0.50 1 d P . 1
H181 H 0.1764 0.4324 0.0894 0.153 Uiso 1 1 calc R . 1
B18' B 0.2072(9) 0.4868(9) 0.0508(14) 0.102(5) Uiso 0.50 1 d P . 2
O4 O 0.37384(18) 0.36999(19) 0.5000 0.0520(15) Uani 1 2 d S . .
H4 H 0.3620 0.3567 0.4605 0.078 Uiso 0.50 1 calc PR K 1
H4' H 0.3594 0.3555 0.5370 0.078 Uiso 0.50 1 d PR K 2
C41 C 0.3762(2) 0.4100(3) 0.5000 0.0441(19) Uani 1 2 d S . .
C44 C 0.3801(3) 0.4912(3) 0.5000 0.050(2) Uani 1 2 d SD . .
C45 C 0.37993(18) 0.47047(19) 0.4344(3) 0.0471(14) Uani 1 1 d . . .
H45 H 0.3809 0.4842 0.3886 0.057 Uiso 1 1 calc R . .
C46 C 0.37841(18) 0.43049(18) 0.4328(3) 0.0440(13) Uiso 1 1 d . . .
C47 C 0.3806(2) 0.5345(3) 0.5000 0.060(2) Uiso 1 2 d SD . .
C48 C 0.3859(4) 0.5534(4) 0.4239(6) 0.093(3) Uiso 0.50 1 d PD L -1
H48A H 0.3628 0.5331 0.3922 0.140 Uiso 0.50 1 d P M -1
H48B H 0.3850 0.5801 0.4265 0.140 Uiso 0.50 1 d P N -1
H48C H 0.4135 0.5595 0.4034 0.140 Uiso 0.50 1 d P O -1
C49 C 0.3388(4) 0.5290(5) 0.5335(6) 0.093(3) Uiso 0.50 1 d PD L -1
H49A H 0.3141 0.5082 0.5047 0.140 Uiso 0.50 1 d P P -1
H49B H 0.3356 0.5185 0.5836 0.140 Uiso 0.50 1 d P Q -1
H49C H 0.3394 0.5564 0.5335 0.140 Uiso 0.50 1 d P R -1
C50 C 0.4178(4) 0.5676(4) 0.5483(6) 0.093(3) Uiso 0.50 1 d PD L -1
H50A H 0.4452 0.5723 0.5294 0.140 Uiso 0.50 1 d P S -1
H50B H 0.4178 0.5948 0.5483 0.140 Uiso 0.50 1 d P T -1
H50C H 0.4141 0.5569 0.5985 0.140 Uiso 0.50 1 d P U -1
C4 C 0.38188(17) 0.41149(19) 0.3596(3) 0.0462(14) Uani 1 1 d . . .
H4A H 0.4003 0.4360 0.3259 0.055 Uiso 1 1 calc R . .
H4B H 0.3973 0.3951 0.3685 0.055 Uiso 1 1 calc R . .
O5 O 0.33579(12) 0.31800(13) 0.3761(2) 0.0492(10) Uani 1 1 d . . .
H5 H 0.3152 0.2940 0.3908 0.074 Uiso 0.50 1 calc PR V 1
H5' H 0.3468 0.3350 0.4123 0.074 Uiso 0.50 1 d PR V 2
C51 C 0.32011(18) 0.33640(18) 0.3249(3) 0.0418(13) Uani 1 1 d . . .
C52 C 0.33964(18) 0.38163(18) 0.3197(3) 0.0420(13) Uani 1 1 d . . .
C53 C 0.32062(18) 0.39865(19) 0.2734(3) 0.0449(13) Uani 1 1 d . . .
H53 H 0.3330 0.4294 0.2712 0.054 Uiso 1 1 calc R . .
C54 C 0.28412(17) 0.37264(17) 0.2297(3) 0.0451(14) Uani 1 1 d D W .
C55 C 0.26931(19) 0.32827(19) 0.2304(3) 0.0457(14) Uani 1 1 d . . .
H55 H 0.2464 0.3100 0.1977 0.055 Uiso 1 1 calc R . .
C56 C 0.28662(18) 0.30925(18) 0.2771(3) 0.0432(13) Uani 1 1 d . . .
C57 C 0.26345(15) 0.39169(15) 0.1787(3) 0.0531(15) Uani 1 1 d D . .
C58 C 0.2830(4) 0.4405(2) 0.1924(6) 0.085(2) Uiso 0.50 1 d PD W 1
H58A H 0.2778 0.4453 0.2440 0.127 Uiso 0.50 1 calc PR W 1
H58B H 0.2694 0.4521 0.1590 0.127 Uiso 0.50 1 calc PR W 1
H58C H 0.3145 0.4554 0.1831 0.127 Uiso 0.50 1 calc PR W 1
C59 C 0.2715(4) 0.3849(4) 0.0973(4) 0.085(2) Uiso 0.50 1 d PD W 1
H59A H 0.2722 0.3577 0.0926 0.127 Uiso 0.50 1 calc PR W 1
H59B H 0.2994 0.4094 0.0810 0.127 Uiso 0.50 1 calc PR W 1
H59C H 0.2480 0.3834 0.0664 0.127 Uiso 0.50 1 calc PR W 1
C60 C 0.2143(2) 0.3691(4) 0.1916(6) 0.085(2) Uiso 0.50 1 d PD W 1
H60A H 0.2085 0.3721 0.2439 0.127 Uiso 0.50 1 calc PR W 1
H60B H 0.2010 0.3381 0.1791 0.127 Uiso 0.50 1 calc PR W 1
H60C H 0.2017 0.3826 0.1602 0.127 Uiso 0.50 1 calc PR W 1
C58' C 0.2638(4) 0.4308(3) 0.2161(6) 0.085(2) Uiso 0.50 1 d PD W 2
H58D H 0.2576 0.4248 0.2691 0.127 Uiso 0.50 1 calc PR W 2
H58E H 0.2415 0.4357 0.1934 0.127 Uiso 0.50 1 calc PR W 2
H58F H 0.2925 0.4568 0.2097 0.127 Uiso 0.50 1 calc PR W 2
C59' C 0.2890(4) 0.4072(4) 0.1060(4) 0.085(2) Uiso 0.50 1 d PD W 2
H59D H 0.3132 0.4371 0.1121 0.127 Uiso 0.50 1 calc PR W 2
H59E H 0.2697 0.4065 0.0665 0.127 Uiso 0.50 1 calc PR W 2
H59F H 0.3005 0.3881 0.0929 0.127 Uiso 0.50 1 calc PR W 2
C60' C 0.2163(2) 0.3577(3) 0.1610(6) 0.085(2) Uiso 0.50 1 d PD W 2
H60D H 0.1985 0.3513 0.2058 0.127 Uiso 0.50 1 calc PR W 2
H60E H 0.2150 0.3309 0.1432 0.127 Uiso 0.50 1 calc PR W 2
H60F H 0.2051 0.3690 0.1224 0.127 Uiso 0.50 1 calc PR W 2
C5 C 0.26897(19) 0.26065(18) 0.2735(3) 0.0488(14) Uani 1 1 d . . .
H5A H 0.2625 0.2512 0.2211 0.059 Uiso 1 1 calc R . .
H5B H 0.2918 0.2545 0.2909 0.059 Uiso 1 1 calc R . .
O6 O 0.27058(13) 0.23413(13) 0.4233(2) 0.0510(10) Uani 1 1 d . . .
H6 H 0.2679 0.2332 0.4697 0.076 Uiso 0.50 1 calc PR X 1
H6' H 0.2884 0.2597 0.4098 0.076 Uiso 0.50 1 d PR X 2
C61 C 0.23047(19) 0.22079(18) 0.3907(3) 0.0466(14) Uani 1 1 d . . .
C62 C 0.22854(19) 0.23417(18) 0.3188(3) 0.0441(13) Uani 1 1 d . . .
C63 C 0.1879(2) 0.22182(19) 0.2888(4) 0.0516(15) Uani 1 1 d . . .
H63 H 0.1866 0.2316 0.2403 0.062 Uiso 1 1 calc R . .
C64 C 0.1491(2) 0.1957(2) 0.3265(4) 0.0541(16) Uani 1 1 d . . .
C65 C 0.1525(2) 0.1806(2) 0.3960(4) 0.0580(17) Uani 1 1 d . . .
H65 H 0.1266 0.1616 0.4224 0.070 Uiso 1 1 calc R . .
C66 C 0.1926(2) 0.1922(2) 0.4283(3) 0.0521(15) Uani 1 1 d . . .
C67 C 0.1052(2) 0.1847(3) 0.2924(4) 0.072(2) Uani 1 1 d . . .
C68 C 0.0667(3) 0.1490(4) 0.3360(6) 0.124(4) Uani 1 1 d . . .
H68A H 0.0664 0.1595 0.3862 0.187 Uiso 1 1 calc R . .
H68B H 0.0696 0.1230 0.3389 0.187 Uiso 1 1 calc R . .
H68C H 0.0394 0.1418 0.3107 0.187 Uiso 1 1 calc R . .
C69 C 0.1011(3) 0.2250(4) 0.2929(8) 0.141(5) Uani 1 1 d . . .
H69A H 0.1251 0.2481 0.2642 0.211 Uiso 1 1 calc R . .
H69B H 0.1024 0.2348 0.3441 0.211 Uiso 1 1 calc R . .
H69C H 0.0732 0.2183 0.2706 0.211 Uiso 1 1 calc R . .
C70 C 0.1018(3) 0.1658(4) 0.2147(6) 0.142(5) Uani 1 1 d . . .
H70A H 0.1258 0.1872 0.1838 0.213 Uiso 1 1 calc R . .
H70B H 0.0739 0.1590 0.1924 0.213 Uiso 1 1 calc R . .
H70C H 0.1036 0.1392 0.2182 0.213 Uiso 1 1 calc R . .
C6 C 0.1938(3) 0.1704(3) 0.5000 0.060(2) Uani 1 2 d S . .
H6A H 0.1687 0.1403 0.5000 0.072 Uiso 1 2 calc SR . .
H6B H 0.2206 0.1683 0.5000 0.072 Uiso 1 2 calc SR . .
C02 C 0.1975(3) 0.3022(3) 0.4526(5) 0.086(2) Uiso 1 1 d . . .
H202 H 0.1919 0.2734 0.4183 0.129 Uiso 1 1 calc R . .
B22 B 0.2452(4) 0.3305(4) 0.5000 0.068(3) Uiso 1 2 d S . .
H222 H 0.2710 0.3209 0.5000 0.101 Uiso 1 2 calc SR . .
B23 B 0.1550(6) 0.3017(6) 0.5000 0.096(5) Uiso 1 2 d S . .
H223 H 0.1213 0.2727 0.5000 0.145 Uiso 1 2 calc SR . .
B24 B 0.1764(4) 0.3340(4) 0.4241(7) 0.092(3) Uiso 1 1 d . . .
H224 H 0.1561 0.3272 0.3729 0.138 Uiso 1 1 calc R . .
B25 B 0.2338(3) 0.3527(3) 0.4246(5) 0.064(2) Uiso 1 1 d . . .
H225 H 0.2534 0.3589 0.3728 0.096 Uiso 1 1 calc R . .
B26 B 0.2562(4) 0.3854(4) 0.5000 0.070(3) Uiso 1 2 d S . .
H226 H 0.2901 0.4141 0.5000 0.105 Uiso 1 2 calc SR . .
B27 B 0.2152(3) 0.3871(4) 0.4470(6) 0.089(3) Uiso 1 1 d . . .
H227 H 0.2215 0.4154 0.4109 0.134 Uiso 1 1 calc R . .
B28 B 0.1655(6) 0.3552(6) 0.5000 0.107(5) Uiso 1 2 d S . .
H228 H 0.1392 0.3640 0.5000 0.161 Uiso 1 2 calc SR . .
C1A C 0.0077(5) 0.4971(6) 0.5362(7) 0.068(3) Uiso 0.25 1 d PD Y -1
C2A C 0.0335(6) 0.4883(7) 0.4887(9) 0.068(3) Uiso 0.25 1 d PD Y -1
H2AA H 0.0540 0.4812 0.5086 0.082 Uiso 0.25 1 calc PR Y -1
C3A C 0.0291(9) 0.4901(10) 0.4120(8) 0.068(3) Uiso 0.25 1 d PD Y -1
H3AA H 0.0467 0.4842 0.3795 0.082 Uiso 0.25 1 calc PR Y -1
C4A C -0.0010(10) 0.5007(12) 0.3831(7) 0.068(3) Uiso 0.25 1 d PD Y -1
H4AA H -0.0039 0.5019 0.3309 0.082 Uiso 0.25 1 calc PR Y -1
C5A C -0.0268(8) 0.5094(10) 0.4305(9) 0.068(3) Uiso 0.25 1 d PD Y -1
H5AA H -0.0473 0.5165 0.4106 0.082 Uiso 0.25 1 calc PR Y -1
C6A C -0.0223(6) 0.5077(7) 0.5072(9) 0.068(3) Uiso 0.25 1 d PD Y -1
H6AA H -0.0398 0.5137 0.5396 0.082 Uiso 0.25 1 calc PR Y -1
C7A C 0.0123(8) 0.4952(10) 0.6184(8) 0.082 Uiso 0.25 1 d PD Y -1
H7AA H -0.0080 0.5022 0.6435 0.103 Uiso 0.25 1 calc PR Y -1
H7AB H 0.0423 0.5163 0.6330 0.103 Uiso 0.25 1 calc PR Y -1
H7AC H 0.0058 0.4658 0.6325 0.103 Uiso 0.25 1 calc PR Y -1
B1C B 0.0469(7) 0.0449(6) 0.5137(12) 0.159(8) Uiso 0.42 1 d PD . 1
H1C H 0.0745 0.0738 0.5000 0.238 Uiso 1 2 d S Z 1
B2C B 0.0314(9) 0.0031(14) 0.5748(8) 0.159(8) Uiso 0.42 1 d PD . 1
H2C H 0.0402 -0.0045 0.6237 0.238 Uiso 0.50 1 d P A 1
C1C C 0.0469(7) 0.0449(6) 0.5137(12) 0.159(8) Uiso 0.08 1 d P . 2
C2C C 0.0314(9) 0.0031(14) 0.5748(8) 0.159(8) Uiso 0.08 1 d P . 2
O1W O 0.0389(16) -0.0042(18) 0.856(3) 0.091(13) Uiso 0.13 1 d P . 1
O2W O 0.029(2) -0.002(3) 0.796(3) 0.102(16) Uiso 0.13 1 d P . 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'
B B 0.0013 0.0007 '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
O1 C11 C12 119.5(4) . 10 ?
O1 C11 C12 119.5(4) . . ?
C12 C11 C12 120.9(7) 10 . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 C1 120.0(5) . . ?
C11 C12 C1 121.8(5) . . ?
C12 C13 C14 123.5(6) . . ?
C13 C14 C13 115.5(8) . 10 ?
C13 C14 C17 122.2(4) . . ?
C13 C14 C17 122.2(4) 10 . ?
C19 C17 C19 106.4(8) . 10 ?
C19 C17 C19' 133.5(14) . 10 ?
C19 C17 C19' 53.7(5) 10 10 ?
C19 C17 C19' 53.7(5) . . ?
C19 C17 C19' 133.5(14) 10 . ?
C19' C17 C19' 106.2(8) 10 . ?
C19 C17 C18' 55.5(4) . . ?
C19 C17 C18' 55.5(4) 10 . ?
C19' C17 C18' 105.6(8) 10 . ?
C19' C17 C18' 105.6(8) . . ?
C19 C17 C18 105.6(8) . . ?
C19 C17 C18 105.6(8) 10 . ?
C19' C17 C18 55.4(4) 10 . ?
C19' C17 C18 55.4(4) . . ?
C18' C17 C18 135.7(14) . . ?
C19 C17 C14 113.3(7) . . ?
C19 C17 C14 113.3(7) 10 . ?
C19' C17 C14 113.2(7) 10 . ?
C19' C17 C14 113.2(7) . . ?
C18' C17 C14 112.3(7) . . ?
C18 C17 C14 112.1(8) . . ?
C26 C1 C12 116.1(4) . . ?
C26 C21 C22 121.8(5) . . ?
C26 C21 O2 119.8(4) . . ?
C22 C21 O2 118.4(5) . . ?
C21 C22 C23 117.6(5) . . ?
C21 C22 C2 122.2(5) . . ?
C23 C22 C2 120.1(5) . . ?
C24 C23 C22 122.9(5) . . ?
C23 C24 C25 116.6(5) . . ?
C23 C24 C27 120.6(5) . . ?
C25 C24 C27 122.7(5) . . ?
C26 C25 C24 122.7(5) . . ?
C21 C26 C25 117.8(5) . . ?
C21 C26 C1 122.3(5) . . ?
C25 C26 C1 119.9(5) . . ?
C29 C27 C30 109.0(6) . . ?
C29 C27 C28 108.3(5) . . ?
C30 C27 C28 108.8(5) . . ?
C29 C27 C24 109.8(5) . . ?
C30 C27 C24 108.9(5) . . ?
C28 C27 C24 112.0(5) . . ?
C22 C2 C36 114.5(4) . . ?
C36 C31 O3 119.9(4) . . ?
C36 C31 C32 121.2(5) . . ?
O3 C31 C32 119.0(4) . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 C3 120.2(5) . . ?
C31 C32 C3 121.7(5) . . ?
C32 C33 C34 122.8(5) . . ?
C35 C34 C33 116.7(4) . . ?
C35 C34 C37 122.0(5) . . ?
C33 C34 C37 121.3(5) . . ?
C34 C35 C36 123.2(5) . . ?
C31 C36 C35 117.8(5) . . ?
C31 C36 C2 121.9(5) . . ?
C35 C36 C2 120.3(4) . . ?
C34 C37 C40 109.7(4) . . ?
C34 C37 C38 111.1(4) . . ?
C40 C37 C38 109.4(5) . . ?
C34 C37 C39 110.3(5) . . ?
C40 C37 C39 108.4(5) . . ?
C38 C37 C39 107.9(5) . . ?
C32 C3 C32 116.6(6) . 10 ?
B14 C01 C01 113.4(6) . 10 ?
B14 C01 B15 62.5(7) . . ?
C01 C01 B15 109.6(5) 10 . ?
B14 C01 B16 112.4(9) . . ?
C01 C01 B16 61.6(4) 10 . ?
B15 C01 B16 59.3(6) . . ?
B14 C01 B13 59.5(7) . . ?
C01 C01 B13 62.7(4) 10 . ?
B15 C01 B13 107.3(8) . . ?
B16 C01 B13 110.1(8) . . ?
B13 B12 B14 61.4(10) . 10 ?
B13 B12 B14 61.4(10) . . ?
B14 B12 B14 107.1(18) 10 . ?
B13 B12 B18 103.9(17) . 10 ?
B14 B12 B18 52.0(10) 10 10 ?
B14 B12 B18 106.8(16) . 10 ?
B13 B12 B18 103.9(17) . . ?
B14 B12 B18 106.8(16) 10 . ?
B14 B12 B18 52.1(10) . . ?
B18 B12 B18 68.3(15) 10 . ?
B18' B12' B18' 74(2) . 10 ?
B18' B12' B17 98.0(18) . . ?
B18' B12' B17 98.0(18) 10 . ?
B12 B13 B14 70.3(8) . . ?
B12 B13 B14 70.3(8) . 10 ?
B14 B13 B14 119.2(14) . 10 ?
B12 B13 C01 112.8(14) . 10 ?
B14 B13 C01 102.9(10) . 10 ?
B14 B13 C01 55.5(6) 10 10 ?
B12 B13 C01 112.8(14) . . ?
B14 B13 C01 55.5(6) . . ?
B14 B13 C01 102.9(10) 10 . ?
C01 B13 C01 54.5(8) 10 . ?
B12 B13 B18' 33.9(10) . . ?
B14 B13 B18' 37.6(8) . . ?
B14 B13 B18' 89.2(12) 10 . ?
C01 B13 B18' 105.4(11) 10 . ?
C01 B13 B18' 81.5(10) . . ?
B12 B13 B18' 33.9(10) . 10 ?
B14 B13 B18' 89.2(12) . 10 ?
B14 B13 B18' 37.6(8) 10 10 ?
C01 B13 B18' 81.5(10) 10 10 ?
C01 B13 B18' 105.4(11) . 10 ?
B18' B13 B18' 53.6(15) . 10 ?
B18' B14 C01 121.3(16) . . ?
B18' B14 B15 87.2(15) . . ?
C01 B14 B15 59.3(7) . . ?
B18' B14 B13 86.9(16) . . ?
C01 B14 B13 65.0(8) . . ?
B15 B14 B13 109.1(10) . . ?
B18' B14 B18 36.8(14) . . ?
C01 B14 B18 105.3(12) . . ?
B15 B14 B18 53.4(9) . . ?
B13 B14 B18 110.5(13) . . ?
B18' B14 B12 39.9(14) . . ?
C01 B14 B12 102.9(11) . . ?
B15 B14 B12 107.9(12) . . ?
B13 B14 B12 48.3(10) . . ?
B18 B14 B12 72.5(13) . . ?
B18 B15 C01 114.1(12) . . ?
B18 B15 B16 117.4(12) . . ?
C01 B15 B16 62.5(7) . . ?
B18 B15 B14 64.8(11) . . ?
C01 B15 B14 58.2(6) . . ?
B16 B15 B14 111.5(9) . . ?
B18 B15 B17 64.8(10) . . ?
C01 B15 B17 108.9(8) . . ?
B16 B15 B17 60.1(7) . . ?
B14 B15 B17 111.8(9) . . ?
B18 B15 B18' 29.9(11) . . ?
C01 B15 B18' 84.8(9) . . ?
B16 B15 B18' 109.9(10) . . ?
B14 B15 B18' 37.5(8) . . ?
B17 B15 B18' 78.8(9) . . ?
B15 B16 B15 110.6(10) . 10 ?
B15 B16 B17 62.4(6) . . ?
B15 B16 B17 62.4(6) 10 . ?
B15 B16 C01 104.8(9) . 10 ?
B15 B16 C01 58.2(6) 10 10 ?
B17 B16 C01 107.4(9) . 10 ?
B15 B16 C01 58.2(6) . . ?
B15 B16 C01 104.8(9) 10 . ?
B17 B16 C01 107.4(9) . . ?
C01 B16 C01 56.9(8) 10 . ?
B12' B17 B16 126.8(14) . . ?
B12' B17 B15 94.0(9) . . ?
B16 B17 B15 57.4(5) . . ?
B12' B17 B15 94.0(9) . 10 ?
B16 B17 B15 57.4(5) . 10 ?
B15 B17 B15 102.8(10) . 10 ?
B12' B17 B18 44.9(9) . . ?
B16 B17 B18 103.7(11) . . ?
B15 B17 B18 52.0(9) . . ?
B15 B17 B18 115.2(12) 10 . ?
B12' B17 B18 44.9(9) . 10 ?
B16 B17 B18 103.7(11) . 10 ?
B15 B17 B18 115.2(12) . 10 ?
B15 B17 B18 52.0(9) 10 10 ?
B18 B17 B18 83.5(17) . 10 ?
B15 B18 B14 61.8(11) . . ?
B15 B18 B17 63.2(10) . . ?
B14 B18 B17 108.5(16) . . ?
B15 B18 B12 101.1(17) . . ?
B14 B18 B12 55.5(11) . . ?
B17 B18 B12 96.8(14) . . ?
B14 B18' B12' 139(2) . . ?
B14 B18' B18' 115.3(14) . 10 ?
B12' B18' B18' 53.2(12) . 10 ?
B14 B18' B13 55.5(12) . . ?
B12' B18' B13 111.6(16) . . ?
B18' B18' B13 63.2(8) 10 . ?
B14 B18' B15 55.3(12) . . ?
B12' B18' B15 86.6(16) . . ?
B18' B18' B15 102.4(8) 10 . ?
B13 B18' B15 84.4(11) . . ?
O4 C41 C46 119.6(4) . 10_556 ?
O4 C41 C46 119.6(4) . . ?
C46 C41 C46 120.7(7) 10_556 . ?
C45 C44 C45 116.4(8) . 10_556 ?
C45 C44 C47 121.8(4) . . ?
C45 C44 C47 121.8(4) 10_556 . ?
C46 C45 C44 122.9(6) . . ?
C45 C46 C41 118.5(6) . . ?
C45 C46 C4 120.0(5) . . ?
C41 C46 C4 121.5(5) . . ?
C48 C47 C48 132.8(11) 10_556 . ?
C48 C47 C49 108.5(6) 10_556 10_556 ?
C48 C47 C49 65.7(8) . 10_556 ?
C48 C47 C49 65.7(8) 10_556 . ?
C48 C47 C49 108.5(6) . . ?
C49 C47 C49 46.8(8) 10_556 . ?
C48 C47 C44 112.8(6) 10_556 . ?
C48 C47 C44 112.8(6) . . ?
C49 C47 C44 110.5(6) 10_556 . ?
C49 C47 C44 110.5(6) . . ?
C48 C47 C50 42.8(7) 10_556 . ?
C48 C47 C50 108.2(6) . . ?
C49 C47 C50 137.6(10) 10_556 . ?
C49 C47 C50 106.5(6) . . ?
C44 C47 C50 110.2(6) . . ?
C48 C47 C50 108.2(6) 10_556 10_556 ?
C48 C47 C50 42.8(7) . 10_556 ?
C49 C47 C50 106.5(6) 10_556 10_556 ?
C49 C47 C50 137.6(10) . 10_556 ?
C44 C47 C50 110.2(6) . 10_556 ?
C50 C47 C50 69.6(8) . 10_556 ?
C52 C4 C46 116.9(5) . . ?
C56 C51 C52 121.0(5) . . ?
C56 C51 O5 119.2(5) . . ?
C52 C51 O5 119.8(5) . . ?
C53 C52 C51 118.1(5) . . ?
C53 C52 C4 120.5(5) . . ?
C51 C52 C4 121.3(5) . . ?
C52 C53 C54 122.9(5) . . ?
C55 C54 C53 116.4(5) . . ?
C55 C54 C57 120.9(4) . . ?
C53 C54 C57 122.6(4) . . ?
C54 C55 C56 123.0(6) . . ?
C51 C56 C55 117.9(5) . . ?
C51 C56 C5 122.6(5) . . ?
C55 C56 C5 119.5(5) . . ?
C54 C57 C60' 110.8(4) . . ?
C54 C57 C58 110.8(4) . . ?
C60' C57 C58 128.7(7) . . ?
C54 C57 C60 110.5(4) . . ?
C60' C57 C60 26.8(6) . . ?
C58 C57 C60 108.8(4) . . ?
C54 C57 C59' 110.3(4) . . ?
C60' C57 C59' 108.8(4) . . ?
C58 C57 C59' 83.1(6) . . ?
C60 C57 C59' 129.3(7) . . ?
C54 C57 C58' 110.2(4) . . ?
C60' C57 C58' 108.4(4) . . ?
C58 C57 C58' 27.5(6) . . ?
C60 C57 C58' 84.2(6) . . ?
C59' C57 C58' 108.4(4) . . ?
C54 C57 C59 109.9(4) . . ?
C60' C57 C59 83.8(6) . . ?
C58 C57 C59 108.5(4) . . ?
C60 C57 C59 108.4(4) . . ?
C59' C57 C59 27.8(6) . . ?
C58' C57 C59 129.9(7) . . ?
C62 C5 C56 114.3(5) . . ?
O6 C61 C66 119.6(5) . . ?
O6 C61 C62 119.7(5) . . ?
C66 C61 C62 120.6(6) . . ?
C63 C62 C61 118.3(6) . . ?
C63 C62 C5 120.0(5) . . ?
C61 C62 C5 121.6(5) . . ?
C62 C63 C64 123.0(6) . . ?
C65 C64 C63 116.6(6) . . ?
C65 C64 C67 122.5(6) . . ?
C63 C64 C67 121.0(6) . . ?
C64 C65 C66 122.3(6) . . ?
C61 C66 C65 118.7(6) . . ?
C61 C66 C6 121.8(6) . . ?
C65 C66 C6 119.3(6) . . ?
C69 C67 C64 108.9(6) . . ?
C69 C67 C70 113.2(9) . . ?
C64 C67 C70 109.1(7) . . ?
C69 C67 C68 108.0(8) . . ?
C64 C67 C68 112.2(7) . . ?
C70 C67 C68 105.4(8) . . ?
C66 C6 C66 117.0(8) 10_556 . ?
B25 C02 B22 61.2(5) . . ?
B25 C02 C02 107.5(4) . 10_556 ?
B22 C02 C02 59.8(4) . 10_556 ?
B25 C02 B24 63.9(6) . . ?
B22 C02 B24 113.2(8) . . ?
C02 C02 B24 107.4(5) 10_556 . ?
B25 C02 B23 110.9(8) . . ?
B22 C02 B23 111.2(7) . . ?
C02 C02 B23 60.3(4) 10_556 . ?
B24 C02 B23 59.2(6) . . ?
C02 B22 C02 60.3(7) 10_556 . ?
C02 B22 B25 58.7(5) 10_556 10_556 ?
C02 B22 B25 105.9(8) . 10_556 ?
C02 B22 B25 105.9(8) 10_556 . ?
C02 B22 B25 58.7(5) . . ?
B25 B22 B25 104.5(9) 10_556 . ?
C02 B22 B26 104.7(8) 10_556 . ?
C02 B22 B26 104.7(8) . . ?
B25 B22 B26 58.1(5) 10_556 . ?
B25 B22 B26 58.1(5) . . ?
B24 B23 B24 107.2(12) 10_556 . ?
B24 B23 C02 60.0(6) 10_556 10_556 ?
B24 B23 C02 107.4(10) . 10_556 ?
B24 B23 C02 107.4(10) 10_556 . ?
B24 B23 C02 60.0(6) . . ?
C02 B23 C02 59.4(8) 10_556 . ?
B24 B23 B28 59.1(6) 10_556 . ?
B24 B23 B28 59.1(6) . . ?
C02 B23 B28 106.3(11) 10_556 . ?
C02 B23 B28 106.3(11) . . ?
B28 B24 B23 61.6(8) . . ?
B28 B24 C02 108.7(9) . . ?
B23 B24 C02 60.7(7) . . ?
B28 B24 B27 63.9(8) . . ?
B23 B24 B27 112.5(9) . . ?
C02 B24 B27 105.9(8) . . ?
B28 B24 B25 107.4(9) . . ?
B23 B24 B25 106.6(9) . . ?
C02 B24 B25 57.0(5) . . ?
B27 B24 B25 57.5(6) . . ?
C02 B25 B27 109.3(7) . . ?
C02 B25 B26 109.5(7) . . ?
B27 B25 B26 62.6(6) . . ?
C02 B25 B22 60.2(6) . . ?
B27 B25 B22 114.0(7) . . ?
B26 B25 B22 62.8(6) . . ?
C02 B25 B24 59.1(5) . . ?
B27 B25 B24 59.5(6) . . ?
B26 B25 B24 108.3(7) . . ?
B22 B25 B24 108.6(7) . . ?
B25 B26 B25 105.9(9) . 10_556 ?
B25 B26 B27 110.0(8) . 10_556 ?
B25 B26 B27 58.5(5) 10_556 10_556 ?
B25 B26 B27 58.5(5) . . ?
B25 B26 B27 110.0(8) 10_556 . ?
B27 B26 B27 65.5(8) 10_556 . ?
B25 B26 B22 59.0(5) . . ?
B25 B26 B22 59.0(5) 10_556 . ?
B27 B26 B22 107.6(8) 10_556 . ?
B27 B26 B22 107.6(8) . . ?
B25 B27 B24 63.0(6) . . ?
B25 B27 B26 58.8(5) . . ?
B24 B27 B26 108.1(8) . . ?
B25 B27 B28 106.3(9) . . ?
B24 B27 B28 57.0(6) . . ?
B26 B27 B28 104.6(8) . . ?
B25 B27 B27 103.7(5) . 10_556 ?
B24 B27 B27 103.8(5) . 10_556 ?
B26 B27 B27 57.3(4) . 10_556 ?
B28 B27 B27 58.2(5) . 10_556 ?
B24 B28 B24 107.6(13) . 10_556 ?
B24 B28 B23 59.3(7) . . ?
B24 B28 B23 59.3(7) 10_556 . ?
B24 B28 B27 109.6(11) . 10_556 ?
B24 B28 B27 59.1(6) 10_556 10_556 ?
B23 B28 B27 106.9(11) . 10_556 ?
B24 B28 B27 59.1(6) . . ?
B24 B28 B27 109.6(11) 10_556 . ?
B23 B28 B27 106.9(11) . . ?
B27 B28 B27 63.5(9) 10_556 . ?
C6A C1A C2A 120.2(3) . . ?
C6A C1A C7A 120.1(4) . . ?
C2A C1A C7A 119.8(3) . . ?
C3A C2A C1A 119.8(4) . . ?
C4A C3A C2A 119.9(3) . . ?
C5A C4A C3A 120.3(5) . . ?
C4A C5A C6A 119.7(5) . . ?
C1A C6A C5A 120.1(5) . . ?
B1C B1C B2C 151.8(12) 10_556 6 ?
B1C B1C B1C 90.000(6) 10_556 5 ?
B2C B1C B1C 82.2(16) 6 5 ?
B1C B1C B1C 90.000(5) 10_556 6 ?
B2C B1C B1C 71.1(15) 6 6 ?
B1C B1C B1C 120.000(8) 5 6 ?
B1C B1C B2C 20.3(14) 10_556 9_556 ?
B2C B1C B2C 132(2) 6 9_556 ?
B1C B1C B2C 84.3(10) 5 9_556 ?
B1C B1C B2C 76.2(15) 6 9_556 ?
B1C B1C B2C 130.3(16) 10_556 . ?
B2C B1C B2C 38.5(11) 6 . ?
B1C B1C B2C 44.0(15) 5 . ?
B1C B1C B2C 98.1(10) 6 . ?
B2C B1C B2C 117(2) 9_556 . ?
B1C B1C B1C 73.1(16) 10_556 9_556 ?
B2C B1C B1C 87(3) 6 9_556 ?
B1C B1C B1C 118.6(3) 5 9_556 ?
B1C B1C B1C 16.9(16) 6 9_556 ?
B2C B1C B1C 60.0(2) 9_556 9_556 ?
B2C B1C B1C 108.8(15) . 9_556 ?
B1C B1C B1C 73.1(16) 10_556 8_556 ?
B2C B1C B1C 97.2(11) 6 8_556 ?
B1C B1C B1C 16.9(16) 5 8_556 ?
B1C B1C B1C 118.6(3) 6 8_556 ?
B2C B1C B1C 68(2) 9_556 8_556 ?
B2C B1C B1C 60.0(2) . 8_556 ?
B1C B1C B1C 111.9(14) 9_556 8_556 ?
B1C B1C B2C 125.1(2) 10_556 2 ?
B2C B1C B2C 31.2(18) 6 2 ?
B1C B1C B2C 97.2(10) 5 2 ?
B1C B1C B2C 40.3(6) 6 2 ?
B2C B1C B2C 106.5(16) 9_556 2 ?
B2C B1C B2C 61(2) . 2 ?
B1C B1C B2C 55.7(12) 9_556 2 ?
B1C B1C B2C 106.7(17) 8_556 2 ?
B1C B1C B2C 39.1(5) 10_556 10_556 ?
B2C B1C B2C 121(2) 6 10_556 ?
B1C B1C B2C 53.5(5) 5 10_556 ?
B1C B1C B2C 96.7(8) 6 10_556 ?
B2C B1C B2C 31.1(9) 9_556 10_556 ?
B2C B1C B2C 91(2) . 10_556 ?
B1C B1C B2C 83.5(10) 9_556 10_556 ?
B1C B1C B2C 37(2) 8_556 10_556 ?
B2C B1C B2C 110.7(13) 2 10_556 ?
B2C B2C B2C 120.000(10) 6 5 ?
B2C B2C B1C 111(2) 6 5 ?
B2C B2C B1C 94(3) 5 5 ?
B2C B2C B1C 106(2) 6 8_556 ?
B2C B2C B1C 93.2(18) 5 8_556 ?
B1C B2C B1C 7.9(7) 5 8_556 ?
B2C B2C B1C 47(2) 6 . ?
B2C B2C B1C 129.6(7) 5 . ?
B1C B2C B1C 64.9(3) 5 . ?
B1C B2C B1C 60.0(2) 8_556 . ?
B2C B2C B2C 30.000(8) 6 2 ?
B2C B2C B2C 90.000(9) 5 2 ?
B1C B2C B2C 117.8(13) 5 2 ?
B1C B2C B2C 110.0(15) 8_556 2 ?
B1C B2C B2C 65(2) . 2 ?
B2C B2C B2C 90.000(6) 6 3 ?
B2C B2C B2C 30.000(8) 5 3 ?
B1C B2C B2C 107(2) 5 3 ?
B1C B2C B2C 102.7(13) 8_556 3 ?
B1C B2C B2C 110.0(15) . 3 ?
B2C B2C B2C 60.000(8) 2 3 ?
B2C B2C B1C 124.5(12) 6 3 ?
B2C B2C B1C 37.4(6) 5 3 ?
B1C B2C B1C 57.5(18) 5 3 ?
B1C B2C B1C 55.8(12) 8_556 3 ?
B1C B2C B1C 102.4(14) . 3 ?
B2C B2C B1C 101.3(14) 2 3 ?
B2C B2C B1C 53.9(12) 3 3 ?
B2C B2C B1C 55.7(12) 6 10_556 ?
B2C B2C B1C 121.8(9) 5 10_556 ?
B1C B2C B1C 55.7(9) 5 10_556 ?
B1C B2C B1C 50.3(11) 8_556 10_556 ?
B1C B2C B1C 10.5(11) . 10_556 ?
B2C B2C B1C 69.7(17) 2 10_556 ?
B2C B2C B1C 106.4(15) 3 10_556 ?
B1C B2C B1C 92.3(7) 3 10_556 ?
B2C B2C B2C 60.000(7) 6 4 ?
B2C B2C B2C 60.000(15) 5 4 ?
B1C B2C B2C 116.2(14) 5 4 ?
B1C B2C B2C 108.9(10) 8_556 4 ?
B1C B2C B2C 87(2) . 4 ?
B2C B2C B2C 30.000(3) 2 4 ?
B2C B2C B2C 30.000(5) 3 4 ?
B1C B2C B2C 76.8(14) 3 4 ?
B1C B2C B2C 87.9(17) 10_556 4 ?
O1W O1W O1W 120.00(3) 6 5 ?
O2W O2W O2W 120.00(3) 5 6 ?
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
O1 C11 1.378(9) . ?
C11 C12 1.393(7) 10 ?
C11 C12 1.393(7) . ?
C12 C13 1.387(8) . ?
C12 C1 1.511(7) . ?
C13 C14 1.395(8) . ?
C14 C13 1.395(8) 10 ?
C14 C17 1.485(15) . ?
C17 C19 1.457(12) . ?
C17 C19 1.457(12) 10 ?
C17 C19' 1.458(12) 10 ?
C17 C19' 1.458(12) . ?
C17 C18' 1.467(12) . ?
C17 C18 1.468(12) . ?
C1 C26 1.509(7) . ?
O2 C21 1.392(6) . ?
C21 C26 1.387(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.396(7) . ?
C22 C2 1.507(7) . ?
C23 C24 1.387(8) . ?
C24 C25 1.397(7) . ?
C24 C27 1.538(7) . ?
C25 C26 1.394(7) . ?
C27 C29 1.519(8) . ?
C27 C30 1.526(8) . ?
C27 C28 1.529(9) . ?
C2 C36 1.518(7) . ?
O3 C31 1.389(6) . ?
C31 C36 1.388(7) . ?
C31 C32 1.402(7) . ?
C32 C33 1.389(7) . ?
C32 C3 1.506(6) . ?
C33 C34 1.394(7) . ?
C34 C35 1.381(7) . ?
C34 C37 1.525(7) . ?
C35 C36 1.397(7) . ?
C37 C40 1.532(8) . ?
C37 C38 1.535(8) . ?
C37 C39 1.542(8) . ?
C3 C32 1.506(6) 10 ?
C01 B14 1.604(16) . ?
C01 C01 1.615(19) 10 ?
C01 B15 1.624(13) . ?
C01 B16 1.696(15) . ?
C01 B13 1.764(16) . ?
B12 B13 1.42(3) . ?
B12 B14 1.80(2) 10 ?
B12 B14 1.80(2) . ?
B12 B18 2.08(3) 10 ?
B12 B18 2.08(3) . ?
B12' B18' 1.53(3) . ?
B12' B18' 1.53(3) 10 ?
B12' B17 1.65(3) . ?
B13 B14 1.676(15) . ?
B13 B14 1.676(15) 10 ?
B13 C01 1.764(16) 10 ?
B13 B18' 2.03(3) . ?
B13 B18' 2.03(3) 10 ?
B14 B18' 1.24(3) . ?
B14 B15 1.674(16) . ?
B14 B18 1.72(3) . ?
B15 B18 1.53(3) . ?
B15 B16 1.643(12) . ?
B15 B17 1.729(13) . ?
B15 B18' 2.03(3) . ?
B16 B15 1.643(12) 10 ?
B16 B17 1.691(19) . ?
B16 C01 1.696(15) 10 ?
B17 B15 1.729(13) 10 ?
B17 B18 1.75(3) . ?
B17 B18 1.75(3) 10 ?
B18' B18' 1.83(5) 10 ?
O4 C41 1.377(10) . ?
C41 C46 1.394(7) 10_556 ?
C41 C46 1.394(7) . ?
C44 C45 1.392(7) . ?
C44 C45 1.392(7) 10_556 ?
C44 C47 1.523(13) . ?
C45 C46 1.390(8) . ?
C46 C4 1.514(8) . ?
C47 C48 1.497(10) 10_556 ?
C47 C48 1.497(10) . ?
C47 C49 1.519(11) 10_556 ?
C47 C49 1.519(11) . ?
C47 C50 1.524(11) . ?
C47 C50 1.524(11) 10_556 ?
C4 C52 1.514(8) . ?
O5 C51 1.395(6) . ?
C51 C56 1.391(8) . ?
C51 C52 1.395(8) . ?
C52 C53 1.386(8) . ?
C53 C54 1.395(8) . ?
C54 C55 1.386(8) . ?
C54 C57 1.527(8) . ?
C55 C56 1.396(8) . ?
C56 C5 1.510(8) . ?
C57 C60' 1.527(7) . ?
C57 C58 1.527(6) . ?
C57 C60 1.528(7) . ?
C57 C59' 1.529(7) . ?
C57 C58' 1.534(7) . ?
C57 C59 1.535(7) . ?
C5 C62 1.501(8) . ?
O6 C61 1.384(7) . ?
C61 C66 1.387(8) . ?
C61 C62 1.394(8) . ?
C62 C63 1.386(8) . ?
C63 C64 1.393(9) . ?
C64 C65 1.392(9) . ?
C64 C67 1.527(9) . ?
C65 C66 1.395(9) . ?
C66 C6 1.514(8) . ?
C67 C69 1.506(12) . ?
C67 C70 1.530(11) . ?
C67 C68 1.534(12) . ?
C6 C66 1.514(8) 10_556 ?
C02 B25 1.675(12) . ?
C02 B22 1.701(13) . ?
C02 C02 1.709(17) 10_556 ?
C02 B24 1.713(13) . ?
C02 B23 1.725(16) . ?
B22 C02 1.701(13) 10_556 ?
B22 B25 1.718(11) 10_556 ?
B22 B25 1.718(11) . ?
B22 B26 1.782(18) . ?
B23 B24 1.699(15) 10_556 ?
B23 B24 1.699(15) . ?
B23 C02 1.725(16) 10_556 ?
B23 B28 1.74(2) . ?
B24 B28 1.695(15) . ?
B24 B27 1.733(15) . ?
B24 B25 1.793(14) . ?
B25 B27 1.696(13) . ?
B25 B26 1.701(11) . ?
B26 B25 1.701(11) 10_556 ?
B26 B27 1.766(15) 10_556 ?
B26 B27 1.766(15) . ?
B27 B28 1.815(18) . ?
B27 B27 1.91(2) 10_556 ?
B28 B24 1.695(15) 10_556 ?
B28 B27 1.815(19) 10_556 ?
C1A C6A 1.391(4) . ?
C1A C2A 1.396(5) . ?
C1A C7A 1.496(10) . ?
C2A C3A 1.396(5) . ?
C3A C4A 1.394(4) . ?
C4A C5A 1.393(5) . ?
C5A C6A 1.396(5) . ?
B1C B1C 0.49(4) 10_556 ?
B1C B2C 1.25(4) 6 ?
B1C B1C 1.627(14) 5 ?
B1C B1C 1.627(14) 6 ?
B1C B2C 1.699(5) 9_556 ?
B1C B2C 1.700(5) . ?
B1C B1C 1.700(5) 9_556 ?
B1C B1C 1.700(5) 8_556 ?
B1C B2C 1.91(6) 2 ?
B1C B2C 2.05(3) 10_556 ?
B2C B2C 1.06(3) 6 ?
B2C B2C 1.06(3) 5 ?
B2C B1C 1.25(4) 5 ?
B2C B1C 1.699(5) 8_556 ?
B2C B2C 1.84(4) 2 ?
B2C B2C 1.84(4) 3 ?
B2C B1C 1.91(6) 3 ?
B2C B1C 2.05(3) 10_556 ?
B2C B2C 2.13(5) 4 ?
O1W O1W 1.46(4) 6 ?
O1W O1W 1.46(4) 5 ?
O2W O2W 1.07(4) 5 ?
O2W O2W 1.07(4) 6 ?
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
O1 C11 C12 C13 -176.7(6) . . . . ?
C12 C11 C12 C13 5.4(11) 10 . . . ?
O1 C11 C12 C1 6.8(9) . . . . ?
C12 C11 C12 C1 -171.1(4) 10 . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C1 C12 C13 C14 176.9(7) . . . . ?
C12 C13 C14 C13 -5.6(14) . . . 10 ?
C12 C13 C14 C17 179.1(7) . . . . ?
C13 C14 C17 C19 -31.9(8) . . . . ?
C13 C14 C17 C19 153.2(8) 10 . . . ?
C13 C14 C17 C19 -153.2(8) . . . 10 ?
C13 C14 C17 C19 31.9(8) 10 . . 10 ?
C13 C14 C17 C19' 148.0(8) . . . 10 ?
C13 C14 C17 C19' -27.0(8) 10 . . 10 ?
C13 C14 C17 C19' 27.0(8) . . . . ?
C13 C14 C17 C19' -148.0(8) 10 . . . ?
C13 C14 C17 C18' -92.5(8) . . . . ?
C13 C14 C17 C18' 92.5(8) 10 . . . ?
C13 C14 C17 C18 87.5(8) . . . . ?
C13 C14 C17 C18 -87.5(8) 10 . . . ?
C13 C12 C1 C26 87.9(7) . . . . ?
C11 C12 C1 C26 -95.6(7) . . . . ?
C26 C21 C22 C23 7.3(7) . . . . ?
O2 C21 C22 C23 -174.9(4) . . . . ?
C26 C21 C22 C2 -171.9(5) . . . . ?
O2 C21 C22 C2 5.9(7) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C2 C22 C23 C24 178.2(5) . . . . ?
C22 C23 C24 C25 -4.7(8) . . . . ?
C22 C23 C24 C27 176.0(5) . . . . ?
C23 C24 C25 C26 4.6(8) . . . . ?
C27 C24 C25 C26 -176.1(5) . . . . ?
C22 C21 C26 C25 -7.5(7) . . . . ?
O2 C21 C26 C25 174.8(4) . . . . ?
C22 C21 C26 C1 170.1(5) . . . . ?
O2 C21 C26 C1 -7.6(7) . . . . ?
C24 C25 C26 C21 1.3(8) . . . . ?
C24 C25 C26 C1 -176.3(5) . . . . ?
C12 C1 C26 C21 97.7(6) . . . . ?
C12 C1 C26 C25 -84.8(6) . . . . ?
C23 C24 C27 C29 -52.8(7) . . . . ?
C25 C24 C27 C29 127.9(6) . . . . ?
C23 C24 C27 C30 66.5(7) . . . . ?
C25 C24 C27 C30 -112.8(6) . . . . ?
C23 C24 C27 C28 -173.1(5) . . . . ?
C25 C24 C27 C28 7.6(7) . . . . ?
C21 C22 C2 C36 -97.5(6) . . . . ?
C23 C22 C2 C36 83.3(6) . . . . ?
C36 C31 C32 C33 7.0(7) . . . . ?
O3 C31 C32 C33 -174.9(4) . . . . ?
C36 C31 C32 C3 -169.1(5) . . . . ?
O3 C31 C32 C3 9.1(7) . . . . ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C3 C32 C33 C34 174.9(5) . . . . ?
C32 C33 C34 C35 -4.4(7) . . . . ?
C32 C33 C34 C37 178.3(5) . . . . ?
C33 C34 C35 C36 4.6(7) . . . . ?
C37 C34 C35 C36 -178.2(5) . . . . ?
O3 C31 C36 C35 175.0(4) . . . . ?
C32 C31 C36 C35 -6.8(7) . . . . ?
O3 C31 C36 C2 -5.1(7) . . . . ?
C32 C31 C36 C2 173.0(5) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C34 C35 C36 C2 -179.0(5) . . . . ?
C22 C2 C36 C31 96.0(6) . . . . ?
C22 C2 C36 C35 -84.2(6) . . . . ?
C35 C34 C37 C40 -93.0(6) . . . . ?
C33 C34 C37 C40 84.1(6) . . . . ?
C35 C34 C37 C38 28.1(7) . . . . ?
C33 C34 C37 C38 -154.8(5) . . . . ?
C35 C34 C37 C39 147.7(5) . . . . ?
C33 C34 C37 C39 -35.2(7) . . . . ?
C33 C32 C3 C32 86.8(8) . . . 10 ?
C31 C32 C3 C32 -97.2(7) . . . 10 ?
B14 B12 B13 B14 132.8(14) 10 . . . ?
B18 B12 B13 B14 101.7(13) 10 . . . ?
B18 B12 B13 B14 31.0(10) . . . . ?
B14 B12 B13 B14 -132.8(14) . . . 10 ?
B18 B12 B13 B14 -31.0(10) 10 . . 10 ?
B18 B12 B13 B14 -101.7(13) . . . 10 ?
B14 B12 B13 C01 36.6(9) 10 . . 10 ?
B14 B12 B13 C01 -96.2(10) . . . 10 ?
B18 B12 B13 C01 5.6(13) 10 . . 10 ?
B18 B12 B13 C01 -65.1(9) . . . 10 ?
B14 B12 B13 C01 96.2(10) 10 . . . ?
B14 B12 B13 C01 -36.6(9) . . . . ?
B18 B12 B13 C01 65.1(9) 10 . . . ?
B18 B12 B13 C01 -5.6(13) . . . . ?
B14 B12 B13 B18' 120(2) 10 . . . ?
B14 B12 B13 B18' -12.4(19) . . . . ?
B18 B12 B13 B18' 89(3) 10 . . . ?
B18 B12 B13 B18' 18.6(17) . . . . ?
B14 B12 B13 B18' 12.4(19) 10 . . 10 ?
B14 B12 B13 B18' -120(2) . . . 10 ?
B18 B12 B13 B18' -18.6(17) 10 . . 10 ?
B18 B12 B13 B18' -89(3) . . . 10 ?
B14 C01 B13 B12 42.9(10) . . . . ?
C01 C01 B13 B12 -102.5(9) 10 . . . ?
B15 C01 B13 B12 1.1(11) . . . . ?
B16 C01 B13 B12 -61.8(11) . . . . ?
C01 C01 B13 B14 -145.4(8) 10 . . . ?
B15 C01 B13 B14 -41.9(8) . . . . ?
B16 C01 B13 B14 -104.8(9) . . . . ?
B14 C01 B13 B14 116.7(14) . . . 10 ?
C01 C01 B13 B14 -28.7(6) 10 . . 10 ?
B15 C01 B13 B14 74.9(10) . . . 10 ?
B16 C01 B13 B14 12.0(11) . . . 10 ?
B14 C01 B13 C01 145.4(8) . . . 10 ?
B15 C01 B13 C01 103.6(6) . . . 10 ?
B16 C01 B13 C01 40.7(8) . . . 10 ?
B14 C01 B13 B18' 29.6(9) . . . . ?
C01 C01 B13 B18' -115.8(9) 10 . . . ?
B15 C01 B13 B18' -12.3(10) . . . . ?
B16 C01 B13 B18' -75.2(10) . . . . ?
B14 C01 B13 B18' 78.0(12) . . . 10 ?
C01 C01 B13 B18' -67.4(8) 10 . . 10 ?
B15 C01 B13 B18' 36.2(11) . . . 10 ?
B16 C01 B13 B18' -26.7(11) . . . 10 ?
C01 C01 B14 B18' -36(2) 10 . . . ?
B15 C01 B14 B18' 64.7(19) . . . . ?
B16 C01 B14 B18' 31(2) . . . . ?
B13 C01 B14 B18' -69.4(19) . . . . ?
C01 C01 B14 B15 -100.7(6) 10 . . . ?
B16 C01 B14 B15 -33.2(7) . . . . ?
B13 C01 B14 B15 -134.1(9) . . . . ?
C01 C01 B14 B13 33.4(7) 10 . . . ?
B15 C01 B14 B13 134.1(9) . . . . ?
B16 C01 B14 B13 100.9(9) . . . . ?
C01 C01 B14 B18 -72.4(11) 10 . . . ?
B15 C01 B14 B18 28.3(11) . . . . ?
B16 C01 B14 B18 -5.0(14) . . . . ?
B13 C01 B14 B18 -105.8(13) . . . . ?
C01 C01 B14 B12 2.6(12) 10 . . . ?
B15 C01 B14 B12 103.3(12) . . . . ?
B16 C01 B14 B12 70.1(13) . . . . ?
B13 C01 B14 B12 -30.7(11) . . . . ?
B12 B13 B14 B18' -11.4(18) . . . . ?
B14 B13 B14 B18' 41(2) 10 . . . ?
C01 B13 B14 B18' 98.5(15) 10 . . . ?
C01 B13 B14 B18' 126.8(16) . . . . ?
B18' B13 B14 B18' 17.4(11) 10 . . . ?
B12 B13 B14 C01 -138.1(15) . . . . ?
B14 B13 B14 C01 -85.8(13) 10 . . . ?
C01 B13 B14 C01 -28.3(7) 10 . . . ?
B18' B13 B14 C01 -126.8(16) . . . . ?
B18' B13 B14 C01 -109.4(11) 10 . . . ?
B12 B13 B14 B15 -97.3(15) . . . . ?
B14 B13 B14 B15 -45.0(17) 10 . . . ?
C01 B13 B14 B15 12.5(12) 10 . . . ?
C01 B13 B14 B15 40.8(8) . . . . ?
B18' B13 B14 B15 -85.9(16) . . . . ?
B18' B13 B14 B15 -68.5(12) 10 . . . ?
B12 B13 B14 B18 -40.2(17) . . . . ?
B14 B13 B14 B18 12(2) 10 . . . ?
C01 B13 B14 B18 69.6(14) 10 . . . ?
C01 B13 B14 B18 97.9(13) . . . . ?
B18' B13 B14 B18 -28.9(15) . . . . ?
B18' B13 B14 B18 -11.5(14) 10 . . . ?
B14 B13 B14 B12 52.3(16) 10 . . . ?
C01 B13 B14 B12 109.8(15) 10 . . . ?
C01 B13 B14 B12 138.1(15) . . . . ?
B18' B13 B14 B12 11.4(18) . . . . ?
B18' B13 B14 B12 28.8(13) 10 . . . ?
B13 B12 B14 B18' 162(3) . . . . ?
B14 B12 B14 B18' 120(3) 10 . . . ?
B18 B12 B14 B18' 65(2) 10 . . . ?
B18 B12 B14 B18' 22(2) . . . . ?
B13 B12 B14 C01 38.4(13) . . . . ?
B14 B12 B14 C01 -4.1(19) 10 . . . ?
B18 B12 B14 C01 -58.7(15) 10 . . . ?
B18 B12 B14 C01 -102.3(12) . . . . ?
B13 B12 B14 B15 99.9(13) . . . . ?
B14 B12 B14 B15 57.5(18) 10 . . . ?
B18 B12 B14 B15 2.9(16) 10 . . . ?
B18 B12 B14 B15 -40.7(11) . . . . ?
B14 B12 B14 B13 -42.4(13) 10 . . . ?
B18 B12 B14 B13 -97.0(16) 10 . . . ?
B18 B12 B14 B13 -140.6(16) . . . . ?
B13 B12 B14 B18 140.6(16) . . . . ?
B14 B12 B14 B18 98.2(17) 10 . . . ?
B18 B12 B14 B18 43.6(13) 10 . . . ?
B14 C01 B15 B18 -34.3(13) . . . . ?
C01 C01 B15 B18 72.6(12) 10 . . . ?
B16 C01 B15 B18 109.6(13) . . . . ?
B13 C01 B15 B18 6.1(14) . . . . ?
B14 C01 B15 B16 -143.9(9) . . . . ?
C01 C01 B15 B16 -37.0(6) 10 . . . ?
B13 C01 B15 B16 -103.5(8) . . . . ?
C01 C01 B15 B14 106.9(7) 10 . . . ?
B16 C01 B15 B14 143.9(9) . . . . ?
B13 C01 B15 B14 40.4(8) . . . . ?
B14 C01 B15 B17 -104.4(9) . . . . ?
C01 C01 B15 B17 2.5(8) 10 . . . ?
B16 C01 B15 B17 39.5(8) . . . . ?
B13 C01 B15 B17 -64.0(9) . . . . ?
B14 C01 B15 B18' -28.2(9) . . . . ?
C01 C01 B15 B18' 78.7(8) 10 . . . ?
B16 C01 B15 B18' 115.7(10) . . . . ?
B13 C01 B15 B18' 12.2(9) . . . . ?
B18' B14 B15 B18 16.0(17) . . . . ?
C01 B14 B15 B18 145.3(13) . . . . ?
B13 B14 B15 B18 101.8(14) . . . . ?
B12 B14 B15 B18 50.7(14) . . . . ?
B18' B14 B15 C01 -129.3(16) . . . . ?
B13 B14 B15 C01 -43.6(9) . . . . ?
B18 B14 B15 C01 -145.3(13) . . . . ?
B12 B14 B15 C01 -94.7(12) . . . . ?
B18' B14 B15 B16 -95.2(15) . . . . ?
C01 B14 B15 B16 34.2(8) . . . . ?
B13 B14 B15 B16 -9.4(12) . . . . ?
B18 B14 B15 B16 -111.2(13) . . . . ?
B12 B14 B15 B16 -60.5(13) . . . . ?
B18' B14 B15 B17 -29.9(16) . . . . ?
C01 B14 B15 B17 99.4(9) . . . . ?
B13 B14 B15 B17 55.8(11) . . . . ?
B18 B14 B15 B17 -46.0(12) . . . . ?
B12 B14 B15 B17 4.7(13) . . . . ?
C01 B14 B15 B18' 129.3(16) . . . . ?
B13 B14 B15 B18' 85.8(16) . . . . ?
B18 B14 B15 B18' -16.0(17) . . . . ?
B12 B14 B15 B18' 34.7(15) . . . . ?
B18 B15 B16 B15 -9.3(18) . . . 10 ?
C01 B15 B16 B15 95.0(10) . . . 10 ?
B14 B15 B16 B15 62.5(12) . . . 10 ?
B17 B15 B16 B15 -41.1(9) . . . 10 ?
B18' B15 B16 B15 22.3(14) . . . 10 ?
B18 B15 B16 B17 31.7(14) . . . . ?
C01 B15 B16 B17 136.1(9) . . . . ?
B14 B15 B16 B17 103.6(10) . . . . ?
B18' B15 B16 B17 63.4(11) . . . . ?
B18 B15 B16 C01 -70.4(15) . . . 10 ?
C01 B15 B16 C01 33.9(6) . . . 10 ?
B14 B15 B16 C01 1.4(11) . . . 10 ?
B17 B15 B16 C01 -102.2(9) . . . 10 ?
B18' B15 B16 C01 -38.7(12) . . . 10 ?
B18 B15 B16 C01 -104.4(14) . . . . ?
B14 B15 B16 C01 -32.5(8) . . . . ?
B17 B15 B16 C01 -136.1(9) . . . . ?
B18' B15 B16 C01 -72.7(10) . . . . ?
B14 C01 B16 B15 34.4(8) . . . . ?
C01 C01 B16 B15 139.9(6) 10 . . . ?
B13 C01 B16 B15 98.7(8) . . . . ?
B14 C01 B16 B15 -70.9(10) . . . 10 ?
C01 C01 B16 B15 34.5(5) 10 . . 10 ?
B15 C01 B16 B15 -105.4(10) . . . 10 ?
B13 C01 B16 B15 -6.7(10) . . . 10 ?
B14 C01 B16 B17 -5.7(10) . . . . ?
C01 C01 B16 B17 99.8(6) 10 . . . ?
B15 C01 B16 B17 -40.1(6) . . . . ?
B13 C01 B16 B17 58.6(8) . . . . ?
B14 C01 B16 C01 -105.4(8) . . . 10 ?
B15 C01 B16 C01 -139.9(6) . . . 10 ?
B13 C01 B16 C01 -41.2(9) . . . 10 ?
B18' B12' B17 B16 37.2(13) . . . . ?
B18' B12' B17 B16 -37.2(13) 10 . . . ?
B18' B12' B17 B15 -14.4(14) . . . . ?
B18' B12' B17 B15 -88.8(13) 10 . . . ?
B18' B12' B17 B15 88.8(13) . . . 10 ?
B18' B12' B17 B15 14.4(14) 10 . . 10 ?
B18' B12' B17 B18 -33.5(15) . . . . ?
B18' B12' B17 B18 -108(2) 10 . . . ?
B18' B12' B17 B18 108(2) . . . 10 ?
B18' B12' B17 B18 33.5(15) 10 . . 10 ?
B15 B16 B17 B12' -68.0(5) . . . . ?
B15 B16 B17 B12' 68.0(5) 10 . . . ?
C01 B16 B17 B12' 29.9(5) 10 . . . ?
C01 B16 B17 B12' -29.9(5) . . . . ?
B15 B16 B17 B15 136.1(11) 10 . . . ?
C01 B16 B17 B15 98.0(8) 10 . . . ?
C01 B16 B17 B15 38.1(6) . . . . ?
B15 B16 B17 B15 -136.1(11) . . . 10 ?
C01 B16 B17 B15 -38.1(6) 10 . . 10 ?
C01 B16 B17 B15 -98.0(8) . . . 10 ?
B15 B16 B17 B18 -24.8(10) . . . . ?
B15 B16 B17 B18 111.3(11) 10 . . . ?
C01 B16 B17 B18 73.2(10) 10 . . . ?
C01 B16 B17 B18 13.4(11) . . . . ?
B15 B16 B17 B18 -111.3(11) . . . 10 ?
B15 B16 B17 B18 24.8(10) 10 . . 10 ?
C01 B16 B17 B18 -13.4(11) 10 . . 10 ?
C01 B16 B17 B18 -73.2(10) . . . 10 ?
B18 B15 B17 B12' -17.1(14) . . . . ?
C01 B15 B17 B12' 91.3(11) . . . . ?
B16 B15 B17 B12' 131.9(11) . . . . ?
B14 B15 B17 B12' 28.9(12) . . . . ?
B18' B15 B17 B12' 10.8(12) . . . . ?
B18 B15 B17 B16 -148.9(14) . . . . ?
C01 B15 B17 B16 -40.6(8) . . . . ?
B14 B15 B17 B16 -103.0(10) . . . . ?
B18' B15 B17 B16 -121.0(10) . . . . ?
B18 B15 B17 B15 -112.1(13) . . . 10 ?
C01 B15 B17 B15 -3.7(12) . . . 10 ?
B16 B15 B17 B15 36.8(9) . . . 10 ?
B14 B15 B17 B15 -66.1(11) . . . 10 ?
B18' B15 B17 B15 -84.2(10) . . . 10 ?
C01 B15 B17 B18 108.3(13) . . . . ?
B16 B15 B17 B18 148.9(14) . . . . ?
B14 B15 B17 B18 46.0(13) . . . . ?
B18' B15 B17 B18 27.9(12) . . . . ?
B18 B15 B17 B18 -58.3(15) . . . 10 ?
C01 B15 B17 B18 50.0(14) . . . 10 ?
B16 B15 B17 B18 90.6(12) . . . 10 ?
B14 B15 B17 B18 -12.4(14) . . . 10 ?
B18' B15 B17 B18 -30.4(14) . . . 10 ?
C01 B15 B18 B14 31.9(11) . . . . ?
B16 B15 B18 B14 102.2(11) . . . . ?
B17 B15 B18 B14 132.5(12) . . . . ?
B18' B15 B18 B14 20(2) . . . . ?
C01 B15 B18 B17 -100.5(10) . . . . ?
B16 B15 B18 B17 -30.3(13) . . . . ?
B14 B15 B18 B17 -132.5(12) . . . . ?
B18' B15 B18 B17 -113(3) . . . . ?
C01 B15 B18 B12 -8.5(15) . . . . ?
B16 B15 B18 B12 61.8(15) . . . . ?
B14 B15 B18 B12 -40.4(9) . . . . ?
B17 B15 B18 B12 92.1(12) . . . . ?
B18' B15 B18 B12 -20.7(19) . . . . ?
B18' B14 B18 B15 -153(3) . . . . ?
C01 B14 B18 B15 -30.5(11) . . . . ?
B13 B14 B18 B15 -99.1(12) . . . . ?
B12 B14 B18 B15 -129.5(13) . . . . ?
B18' B14 B18 B17 -109(3) . . . . ?
C01 B14 B18 B17 13.5(16) . . . . ?
B15 B14 B18 B17 44.0(10) . . . . ?
B13 B14 B18 B17 -55.1(17) . . . . ?
B12 B14 B18 B17 -85.5(15) . . . . ?
B18' B14 B18 B12 -23(3) . . . . ?
C01 B14 B18 B12 99.0(12) . . . . ?
B15 B14 B18 B12 129.5(13) . . . . ?
B13 B14 B18 B12 30.4(12) . . . . ?
B12' B17 B18 B15 155(2) . . . . ?
B16 B17 B18 B15 26.6(11) . . . . ?
B15 B17 B18 B15 86.8(12) 10 . . . ?
B18 B17 B18 B15 129.2(9) 10 . . . ?
B12' B17 B18 B14 112(2) . . . . ?
B16 B17 B18 B14 -16.7(15) . . . . ?
B15 B17 B18 B14 -43.3(10) . . . . ?
B15 B17 B18 B14 43.5(17) 10 . . . ?
B18 B17 B18 B14 85.9(15) 10 . . . ?
B12' B17 B18 B12 56.4(17) . . . . ?
B16 B17 B18 B12 -72.5(12) . . . . ?
B15 B17 B18 B12 -99.1(14) . . . . ?
B15 B17 B18 B12 -12.3(16) 10 . . . ?
B18 B17 B18 B12 30.1(17) 10 . . . ?
B13 B12 B18 B15 8.9(16) . . . . ?
B14 B12 B18 B15 -55.0(17) 10 . . . ?
B14 B12 B18 B15 43.9(11) . . . . ?
B18 B12 B18 B15 -90.8(13) 10 . . . ?
B13 B12 B18 B14 -35.0(11) . . . . ?
B14 B12 B18 B14 -98.9(17) 10 . . . ?
B18 B12 B18 B14 -134.7(12) 10 . . . ?
B13 B12 B18 B17 72.8(14) . . . . ?
B14 B12 B18 B17 8.9(17) 10 . . . ?
B14 B12 B18 B17 107.8(15) . . . . ?
B18 B12 B18 B17 -26.9(15) 10 . . . ?
C01 B14 B18' B12' -26(4) . . . . ?
B15 B14 B18' B12' 26(3) . . . . ?
B13 B14 B18' B12' -84(3) . . . . ?
B18 B14 B18' B12' 47(3) . . . . ?
B12 B14 B18' B12' -97(4) . . . . ?
C01 B14 B18' B18' 36.6(18) . . . 10 ?
B15 B14 B18' B18' 87.8(9) . . . 10 ?
B13 B14 B18' B18' -21.5(10) . . . 10 ?
B18 B14 B18' B18' 109(3) . . . 10 ?
B12 B14 B18' B18' -34.8(17) . . . 10 ?
C01 B14 B18' B13 58.2(13) . . . . ?
B15 B14 B18' B13 109.3(10) . . . . ?
B18 B14 B18' B13 131(2) . . . . ?
B12 B14 B18' B13 -13(2) . . . . ?
C01 B14 B18' B15 -51.1(12) . . . . ?
B13 B14 B18' B15 -109.3(10) . . . . ?
B18 B14 B18' B15 22(2) . . . . ?
B12 B14 B18' B15 -123(2) . . . . ?
B18' B12' B18' B14 87(4) 10 . . . ?
B17 B12' B18' B14 -9(4) . . . . ?
B17 B12' B18' B18' -96.0(14) . . . 10 ?
B18' B12' B18' B13 26(2) 10 . . . ?
B17 B12' B18' B13 -70.4(16) . . . . ?
B18' B12' B18' B15 108.2(12) 10 . . . ?
B17 B12' B18' B15 12.2(11) . . . . ?
B12 B13 B18' B14 161(3) . . . . ?
B14 B13 B18' B14 -145.1(18) 10 . . . ?
C01 B13 B18' B14 -91.3(15) 10 . . . ?
C01 B13 B18' B14 -41.9(12) . . . . ?
B18' B13 B18' B14 -158.2(11) 10 . . . ?
B12 B13 B18' B12' -64(3) . . . . ?
B14 B13 B18' B12' 135(3) . . . . ?
B14 B13 B18' B12' -9.7(19) 10 . . . ?
C01 B13 B18' B12' 44(2) 10 . . . ?
C01 B13 B18' B12' 93.5(18) . . . . ?
B18' B13 B18' B12' -23(2) 10 . . . ?
B12 B13 B18' B18' -41(2) . . . 10 ?
B14 B13 B18' B18' 158.2(11) . . . 10 ?
B14 B13 B18' B18' 13.1(7) 10 . . 10 ?
C01 B13 B18' B18' 66.8(5) 10 . . 10 ?
C01 B13 B18' B18' 116.3(7) . . . 10 ?
B12 B13 B18' B15 -148(3) . . . . ?
B14 B13 B18' B15 51.3(12) . . . . ?
B14 B13 B18' B15 -93.8(10) 10 . . . ?
C01 B13 B18' B15 -40.1(10) 10 . . . ?
C01 B13 B18' B15 9.4(7) . . . . ?
B18' B13 B18' B15 -106.9(8) 10 . . . ?
B18 B15 B18' B14 -150(3) . . . . ?
C01 B15 B18' B14 41.3(13) . . . . ?
B16 B15 B18' B14 99.6(14) . . . . ?
B17 B15 B18' B14 151.8(15) . . . . ?
B18 B15 B18' B12' 47(2) . . . . ?
C01 B15 B18' B12' -122.2(13) . . . . ?
B16 B15 B18' B12' -63.9(14) . . . . ?
B14 B15 B18' B12' -164(2) . . . . ?
B17 B15 B18' B12' -11.7(11) . . . . ?
B18 B15 B18' B18' 98(2) . . . 10 ?
C01 B15 B18' B18' -71.1(5) . . . 10 ?
B16 B15 B18' B18' -12.8(8) . . . 10 ?
B14 B15 B18' B18' -112.4(13) . . . 10 ?
B17 B15 B18' B18' 39.4(5) . . . 10 ?
B18 B15 B18' B13 159(3) . . . . ?
C01 B15 B18' B13 -10.1(8) . . . . ?
B16 B15 B18' B13 48.2(11) . . . . ?
B14 B15 B18' B13 -51.4(12) . . . . ?
B17 B15 B18' B13 100.4(9) . . . . ?
C45 C44 C45 C46 1.9(11) 10_556 . . . ?
C47 C44 C45 C46 -178.4(5) . . . . ?
C44 C45 C46 C41 1.1(10) . . . . ?
C44 C45 C46 C4 -175.2(6) . . . . ?
O4 C41 C46 C45 178.8(6) . . . . ?
C46 C41 C46 C45 -4.1(11) 10_556 . . . ?
O4 C41 C46 C4 -5.0(10) . . . . ?
C46 C41 C46 C4 172.1(4) 10_556 . . . ?
C45 C44 C47 C48 -173.4(7) . . . 10_556 ?
C45 C44 C47 C48 6.3(8) 10_556 . . 10_556 ?
C45 C44 C47 C48 -6.3(8) . . . . ?
C45 C44 C47 C48 173.4(7) 10_556 . . . ?
C45 C44 C47 C49 65.0(8) . . . 10_556 ?
C45 C44 C47 C49 -115.3(7) 10_556 . . 10_556 ?
C45 C44 C47 C49 115.3(7) . . . . ?
C45 C44 C47 C49 -65.0(8) 10_556 . . . ?
C45 C44 C47 C50 -127.3(7) . . . . ?
C45 C44 C47 C50 52.4(8) 10_556 . . . ?
C45 C44 C47 C50 -52.4(8) . . . 10_556 ?
C45 C44 C47 C50 127.3(7) 10_556 . . 10_556 ?
C45 C46 C4 C52 -91.2(7) . . . . ?
C41 C46 C4 C52 92.6(7) . . . . ?
C56 C51 C52 C53 9.5(8) . . . . ?
O5 C51 C52 C53 -174.0(5) . . . . ?
C56 C51 C52 C4 -166.9(5) . . . . ?
O5 C51 C52 C4 9.7(8) . . . . ?
C46 C4 C52 C53 85.3(7) . . . . ?
C46 C4 C52 C51 -98.5(6) . . . . ?
C51 C52 C53 C54 -2.8(8) . . . . ?
C4 C52 C53 C54 173.6(5) . . . . ?
C52 C53 C54 C55 -4.8(8) . . . . ?
C52 C53 C54 C57 -179.8(4) . . . . ?
C53 C54 C55 C56 6.1(8) . . . . ?
C57 C54 C55 C56 -178.8(4) . . . . ?
C52 C51 C56 C55 -8.3(8) . . . . ?
O5 C51 C56 C55 175.2(5) . . . . ?
C52 C51 C56 C5 171.1(5) . . . . ?
O5 C51 C56 C5 -5.5(8) . . . . ?
C54 C55 C56 C51 0.2(8) . . . . ?
C54 C55 C56 C5 -179.2(5) . . . . ?
C55 C54 C57 C60' 26.3(6) . . . . ?
C53 C54 C57 C60' -158.8(6) . . . . ?
C55 C54 C57 C58 175.7(6) . . . . ?
C53 C54 C57 C58 -9.5(7) . . . . ?
C55 C54 C57 C60 55.0(6) . . . . ?
C53 C54 C57 C60 -130.1(6) . . . . ?
C55 C54 C57 C59' -94.1(6) . . . . ?
C53 C54 C57 C59' 80.7(6) . . . . ?
C55 C54 C57 C58' 146.3(6) . . . . ?
C53 C54 C57 C58' -38.9(6) . . . . ?
C55 C54 C57 C59 -64.5(6) . . . . ?
C53 C54 C57 C59 110.4(6) . . . . ?
C51 C56 C5 C62 96.8(7) . . . . ?
C55 C56 C5 C62 -83.8(7) . . . . ?
O6 C61 C62 C63 -177.3(5) . . . . ?
C66 C61 C62 C63 6.6(8) . . . . ?
O6 C61 C62 C5 3.7(8) . . . . ?
C66 C61 C62 C5 -172.4(5) . . . . ?
C56 C5 C62 C63 85.9(7) . . . . ?
C56 C5 C62 C61 -95.1(7) . . . . ?
C61 C62 C63 C64 -1.9(9) . . . . ?
C5 C62 C63 C64 177.2(5) . . . . ?
C62 C63 C64 C65 -2.7(9) . . . . ?
C62 C63 C64 C67 177.2(6) . . . . ?
C63 C64 C65 C66 2.7(9) . . . . ?
C67 C64 C65 C66 -177.2(6) . . . . ?
O6 C61 C66 C65 177.3(5) . . . . ?
C62 C61 C66 C65 -6.6(9) . . . . ?
O6 C61 C66 C6 -7.9(9) . . . . ?
C62 C61 C66 C6 168.2(6) . . . . ?
C64 C65 C66 C61 1.8(9) . . . . ?
C64 C65 C66 C6 -173.1(6) . . . . ?
C65 C64 C67 C69 108.6(9) . . . . ?
C63 C64 C67 C69 -71.2(9) . . . . ?
C65 C64 C67 C70 -127.3(8) . . . . ?
C63 C64 C67 C70 52.9(10) . . . . ?
C65 C64 C67 C68 -10.9(10) . . . . ?
C63 C64 C67 C68 169.3(7) . . . . ?
C61 C66 C6 C66 95.1(9) . . . 10_556 ?
C65 C66 C6 C66 -90.1(9) . . . 10_556 ?
B25 C02 B22 C02 135.8(6) . . . 10_556 ?
B24 C02 B22 C02 97.3(6) . . . 10_556 ?
B23 C02 B22 C02 32.8(9) . . . 10_556 ?
B25 C02 B22 B25 97.5(9) . . . 10_556 ?
C02 C02 B22 B25 -38.3(4) 10_556 . . 10_556 ?
B24 C02 B22 B25 59.1(8) . . . 10_556 ?
B23 C02 B22 B25 -5.4(10) . . . 10_556 ?
C02 C02 B22 B25 -135.8(6) 10_556 . . . ?
B24 C02 B22 B25 -38.4(7) . . . . ?
B23 C02 B22 B25 -102.9(8) . . . . ?
B25 C02 B22 B26 37.0(5) . . . . ?
C02 C02 B22 B26 -98.7(5) 10_556 . . . ?
B24 C02 B22 B26 -1.4(8) . . . . ?
B23 C02 B22 B26 -65.9(8) . . . . ?
B25 C02 B23 B24 -61.2(9) . . . 10_556 ?
B22 C02 B23 B24 4.9(11) . . . 10_556 ?
C02 C02 B23 B24 37.6(5) 10_556 . . 10_556 ?
B24 C02 B23 B24 -100.3(12) . . . 10_556 ?
B25 C02 B23 B24 39.1(7) . . . . ?
B22 C02 B23 B24 105.1(8) . . . . ?
C02 C02 B23 B24 137.8(7) 10_556 . . . ?
B25 C02 B23 C02 -98.8(6) . . . 10_556 ?
B22 C02 B23 C02 -32.7(9) . . . 10_556 ?
B24 C02 B23 C02 -137.8(7) . . . 10_556 ?
B25 C02 B23 B28 0.8(9) . . . . ?
B22 C02 B23 B28 66.9(8) . . . . ?
C02 C02 B23 B28 99.6(7) 10_556 . . . ?
B24 C02 B23 B28 -38.2(7) . . . . ?
B24 B23 B24 B28 -35.7(11) 10_556 . . . ?
C02 B23 B24 B28 -98.9(11) 10_556 . . . ?
C02 B23 B24 B28 -136.2(10) . . . . ?
B24 B23 B24 C02 100.5(11) 10_556 . . . ?
C02 B23 B24 C02 37.3(7) 10_556 . . . ?
B28 B23 B24 C02 136.2(10) . . . . ?
B24 B23 B24 B27 4.4(15) 10_556 . . . ?
C02 B23 B24 B27 -58.8(11) 10_556 . . . ?
C02 B23 B24 B27 -96.1(9) . . . . ?
B28 B23 B24 B27 40.0(10) . . . . ?
B24 B23 B24 B25 65.5(12) 10_556 . . . ?
C02 B23 B24 B25 2.2(11) 10_556 . . . ?
C02 B23 B24 B25 -35.0(7) . . . . ?
B28 B23 B24 B25 101.1(10) . . . . ?
B25 C02 B24 B28 -99.0(10) . . . . ?
B22 C02 B24 B28 -61.7(10) . . . . ?
C02 C02 B24 B28 2.3(9) 10_556 . . . ?
B23 C02 B24 B28 40.0(10) . . . . ?
B25 C02 B24 B23 -139.0(8) . . . . ?
B22 C02 B24 B23 -101.7(8) . . . . ?
C02 C02 B24 B23 -37.7(6) 10_556 . . . ?
B25 C02 B24 B27 -31.8(7) . . . . ?
B22 C02 B24 B27 5.6(10) . . . . ?
C02 C02 B24 B27 69.6(7) 10_556 . . . ?
B23 C02 B24 B27 107.3(9) . . . . ?
B22 C02 B24 B25 37.3(6) . . . . ?
C02 C02 B24 B25 101.4(5) 10_556 . . . ?
B23 C02 B24 B25 139.0(8) . . . . ?
B22 C02 B25 B27 -107.2(8) . . . . ?
C02 C02 B25 B27 -68.0(6) 10_556 . . . ?
B24 C02 B25 B27 33.2(7) . . . . ?
B23 C02 B25 B27 -3.9(9) . . . . ?
B22 C02 B25 B26 -40.3(7) . . . . ?
C02 C02 B25 B26 -1.1(7) 10_556 . . . ?
B24 C02 B25 B26 100.1(8) . . . . ?
B23 C02 B25 B26 63.0(9) . . . . ?
C02 C02 B25 B22 39.2(5) 10_556 . . . ?
B24 C02 B25 B22 140.5(7) . . . . ?
B23 C02 B25 B22 103.4(7) . . . . ?
B22 C02 B25 B24 -140.5(7) . . . . ?
C02 C02 B25 B24 -101.3(5) 10_556 . . . ?
B23 C02 B25 B24 -37.1(7) . . . . ?
C02 B22 B25 C02 -39.1(6) 10_556 . . . ?
B25 B22 B25 C02 -100.0(8) 10_556 . . . ?
B26 B22 B25 C02 -136.7(8) . . . . ?
C02 B22 B25 B27 60.3(9) 10_556 . . . ?
C02 B22 B25 B27 99.3(8) . . . . ?
B25 B22 B25 B27 -0.7(11) 10_556 . . . ?
B26 B22 B25 B27 -37.4(8) . . . . ?
C02 B22 B25 B26 97.6(8) 10_556 . . . ?
C02 B22 B25 B26 136.7(8) . . . . ?
B25 B22 B25 B26 36.6(8) 10_556 . . . ?
C02 B22 B25 B24 -3.9(9) 10_556 . . . ?
C02 B22 B25 B24 35.2(6) . . . . ?
B25 B22 B25 B24 -64.9(9) 10_556 . . . ?
B26 B22 B25 B24 -101.5(8) . . . . ?
B28 B24 B25 C02 101.4(9) . . . . ?
B23 B24 B25 C02 36.6(7) . . . . ?
B27 B24 B25 C02 143.1(8) . . . . ?
B28 B24 B25 B27 -41.7(8) . . . . ?
B23 B24 B25 B27 -106.5(9) . . . . ?
C02 B24 B25 B27 -143.1(8) . . . . ?
B28 B24 B25 B26 -0.9(10) . . . . ?
B23 B24 B25 B26 -65.6(9) . . . . ?
C02 B24 B25 B26 -102.3(7) . . . . ?
B27 B24 B25 B26 40.8(7) . . . . ?
B28 B24 B25 B22 65.7(9) . . . . ?
B23 B24 B25 B22 1.0(10) . . . . ?
C02 B24 B25 B22 -35.6(7) . . . . ?
B27 B24 B25 B22 107.5(8) . . . . ?
C02 B25 B26 B25 1.8(11) . . . 10_556 ?
B27 B25 B26 B25 104.0(9) . . . 10_556 ?
B22 B25 B26 B25 -37.4(8) . . . 10_556 ?
B24 B25 B26 B25 64.6(10) . . . 10_556 ?
C02 B25 B26 B27 -59.9(9) . . . 10_556 ?
B27 B25 B26 B27 42.3(7) . . . 10_556 ?
B22 B25 B26 B27 -99.1(8) . . . 10_556 ?
B24 B25 B26 B27 2.9(9) . . . 10_556 ?
C02 B25 B26 B27 -102.2(7) . . . . ?
B22 B25 B26 B27 -141.4(8) . . . . ?
B24 B25 B26 B27 -39.4(7) . . . . ?
C02 B25 B26 B22 39.2(7) . . . . ?
B27 B25 B26 B22 141.4(8) . . . . ?
B24 B25 B26 B22 102.0(8) . . . . ?
C02 B22 B26 B25 -99.8(7) 10_556 . . . ?
C02 B22 B26 B25 -37.3(5) . . . . ?
B25 B22 B26 B25 -137.1(10) 10_556 . . . ?
C02 B22 B26 B25 37.3(5) 10_556 . . 10_556 ?
C02 B22 B26 B25 99.8(7) . . . 10_556 ?
B25 B22 B26 B25 137.1(10) . . . 10_556 ?
C02 B22 B26 B27 3.3(7) 10_556 . . 10_556 ?
C02 B22 B26 B27 65.9(6) . . . 10_556 ?
B25 B22 B26 B27 -34.0(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 103.1(8) . . . 10_556 ?
C02 B22 B26 B27 -65.9(6) 10_556 . . . ?
C02 B22 B26 B27 -3.3(7) . . . . ?
B25 B22 B26 B27 -103.1(8) 10_556 . . . ?
B25 B22 B26 B27 34.0(6) . . . . ?
C02 B25 B27 B24 -33.1(7) . . . . ?
B26 B25 B27 B24 -135.6(8) . . . . ?
B22 B25 B27 B24 -98.2(8) . . . . ?
C02 B25 B27 B26 102.6(7) . . . . ?
B22 B25 B27 B26 37.4(8) . . . . ?
B24 B25 B27 B26 135.6(8) . . . . ?
C02 B25 B27 B28 5.1(9) . . . . ?
B26 B25 B27 B28 -97.4(8) . . . . ?
B22 B25 B27 B28 -60.0(9) . . . . ?
B24 B25 B27 B28 38.2(7) . . . . ?
C02 B25 B27 B27 65.6(6) . . . 10_556 ?
B26 B25 B27 B27 -37.0(5) . . . 10_556 ?
B22 B25 B27 B27 0.5(7) . . . 10_556 ?
B24 B25 B27 B27 98.7(5) . . . 10_556 ?
B28 B24 B27 B25 135.0(9) . . . . ?
B23 B24 B27 B25 95.9(10) . . . . ?
C02 B24 B27 B25 31.6(7) . . . . ?
B28 B24 B27 B26 96.0(9) . . . . ?
B23 B24 B27 B26 56.9(11) . . . . ?
C02 B24 B27 B26 -7.4(9) . . . . ?
B25 B24 B27 B26 -39.0(6) . . . . ?
B23 B24 B27 B28 -39.0(10) . . . . ?
C02 B24 B27 B28 -103.4(9) . . . . ?
B25 B24 B27 B28 -135.0(9) . . . . ?
B28 B24 B27 B27 36.4(7) . . . 10_556 ?
B23 B24 B27 B27 -2.7(9) . . . 10_556 ?
C02 B24 B27 B27 -67.0(6) . . . 10_556 ?
B25 B24 B27 B27 -98.6(5) . . . 10_556 ?
B25 B26 B27 B25 -96.9(9) 10_556 . . . ?
B27 B26 B27 B25 -136.0(6) 10_556 . . . ?
B22 B26 B27 B25 -34.2(6) . . . . ?
B25 B26 B27 B24 40.9(7) . . . . ?
B25 B26 B27 B24 -55.9(9) 10_556 . . . ?
B27 B26 B27 B24 -95.0(7) 10_556 . . . ?
B22 B26 B27 B24 6.8(9) . . . . ?
B25 B26 B27 B28 100.5(8) . . . . ?
B25 B26 B27 B28 3.6(10) 10_556 . . . ?
B27 B26 B27 B28 -35.5(9) 10_556 . . . ?
B22 B26 B27 B28 66.3(8) . . . . ?
B25 B26 B27 B27 136.0(6) . . . 10_556 ?
B25 B26 B27 B27 39.1(4) 10_556 . . 10_556 ?
B22 B26 B27 B27 101.8(6) . . . 10_556 ?
B23 B24 B28 B24 35.9(11) . . . 10_556 ?
C02 B24 B28 B24 -3.8(15) . . . 10_556 ?
B27 B24 B28 B24 -102.7(12) . . . 10_556 ?
B25 B24 B28 B24 -64.0(13) . . . 10_556 ?
C02 B24 B28 B23 -39.6(9) . . . . ?
B27 B24 B28 B23 -138.6(10) . . . . ?
B25 B24 B28 B23 -99.9(10) . . . . ?
B23 B24 B28 B27 98.5(11) . . . 10_556 ?
C02 B24 B28 B27 58.9(11) . . . 10_556 ?
B27 B24 B28 B27 -40.1(8) . . . 10_556 ?
B25 B24 B28 B27 -1.4(12) . . . 10_556 ?
B23 B24 B28 B27 138.6(10) . . . . ?
C02 B24 B28 B27 99.0(8) . . . . ?
B25 B24 B28 B27 38.7(7) . . . . ?
B24 B23 B28 B24 139.5(13) 10_556 . . . ?
C02 B23 B28 B24 100.8(9) 10_556 . . . ?
C02 B23 B28 B24 38.7(7) . . . . ?
B24 B23 B28 B24 -139.5(13) . . . 10_556 ?
C02 B23 B28 B24 -38.7(7) 10_556 . . 10_556 ?
C02 B23 B28 B24 -100.8(9) . . . 10_556 ?
B24 B23 B28 B27 36.4(7) 10_556 . . 10_556 ?
B24 B23 B28 B27 -103.1(10) . . . 10_556 ?
C02 B23 B28 B27 -2.3(9) 10_556 . . 10_556 ?
C02 B23 B28 B27 -64.5(7) . . . 10_556 ?
B24 B23 B28 B27 103.1(10) 10_556 . . . ?
B24 B23 B28 B27 -36.4(7) . . . . ?
C02 B23 B28 B27 64.5(7) 10_556 . . . ?
C02 B23 B28 B27 2.3(9) . . . . ?
B25 B27 B28 B24 -41.1(8) . . . . ?
B26 B27 B28 B24 -102.3(8) . . . . ?
B27 B27 B28 B24 -137.3(8) 10_556 . . . ?
B25 B27 B28 B24 58.2(11) . . . 10_556 ?
B24 B27 B28 B24 99.3(13) . . . 10_556 ?
B26 B27 B28 B24 -3.0(12) . . . 10_556 ?
B27 B27 B28 B24 -38.1(6) 10_556 . . 10_556 ?
B25 B27 B28 B23 -4.6(9) . . . . ?
B24 B27 B28 B23 36.5(7) . . . . ?
B26 B27 B28 B23 -65.8(9) . . . . ?
B27 B27 B28 B23 -100.8(8) 10_556 . . . ?
B25 B27 B28 B27 96.3(7) . . . 10_556 ?
B24 B27 B28 B27 137.3(8) . . . 10_556 ?
B26 B27 B28 B27 35.1(9) . . . 10_556 ?
C6A C1A C2A C3A -0.1(3) . . . . ?
C7A C1A C2A C3A 180.0(3) . . . . ?
C1A C2A C3A C4A 0.0(3) . . . . ?
C2A C3A C4A C5A -0.1(6) . . . . ?
C3A C4A C5A C6A 0.2(9) . . . . ?
C2A C1A C6A C5A 0.2(6) . . . . ?
C7A C1A C6A C5A -179.9(5) . . . . ?
C4A C5A C6A C1A -0.2(8) . . . . ?
B1C B1C B2C B2C -142(2) 10_556 . . 6 ?
B1C B1C B2C B2C -171(2) 5 . . 6 ?
B1C B1C B2C B2C -45(2) 6 . . 6 ?
B2C B1C B2C B2C -124(4) 9_556 . . 6 ?
B1C B1C B2C B2C -59(4) 9_556 . . 6 ?
B1C B1C B2C B2C -163.7(16) 8_556 . . 6 ?
B2C B1C B2C B2C -29.1(9) 2 . . 6 ?
B2C B1C B2C B2C -142(3) 10_556 . . 6 ?
B1C B1C B2C B2C -45(4) 10_556 . . 5 ?
B2C B1C B2C B2C 96.7(15) 6 . . 5 ?
B1C B1C B2C B2C -74(4) 5 . . 5 ?
B1C B1C B2C B2C 51(4) 6 . . 5 ?
B2C B1C B2C B2C -27(5) 9_556 . . 5 ?
B1C B1C B2C B2C 38(5) 9_556 . . 5 ?
B1C B1C B2C B2C -67(3) 8_556 . . 5 ?
B2C B1C B2C B2C 68(2) 2 . . 5 ?
B2C B1C B2C B2C -45(4) 10_556 . . 5 ?
B1C B1C B2C B1C 28.4(17) 10_556 . . 5 ?
B2C B1C B2C B1C 171(2) 6 . . 5 ?
B1C B1C B2C B1C 125.4(9) 6 . . 5 ?
B2C B1C B2C B1C 47(2) 9_556 . . 5 ?
B1C B1C B2C B1C 112.0(17) 9_556 . . 5 ?
B1C B1C B2C B1C 7.0(9) 8_556 . . 5 ?
B2C B1C B2C B1C 141.5(18) 2 . . 5 ?
B2C B1C B2C B1C 28.4(17) 10_556 . . 5 ?
B1C B1C B2C B1C 21.5(15) 10_556 . . 8_556 ?
B2C B1C B2C B1C 163.7(16) 6 . . 8_556 ?
B1C B1C B2C B1C -7.0(9) 5 . . 8_556 ?
B1C B1C B2C B1C 118.4(8) 6 . . 8_556 ?
B2C B1C B2C B1C 40(3) 9_556 . . 8_556 ?
B1C B1C B2C B1C 105(2) 9_556 . . 8_556 ?
B2C B1C B2C B1C 134.5(9) 2 . . 8_556 ?
B2C B1C B2C B1C 21.5(15) 10_556 . . 8_556 ?
B1C B1C B2C B2C -113.1(16) 10_556 . . 2 ?
B2C B1C B2C B2C 29.1(9) 6 . . 2 ?
B1C B1C B2C B2C -141.5(18) 5 . . 2 ?
B1C B1C B2C B2C -16.1(13) 6 . . 2 ?
B2C B1C B2C B2C -95(3) 9_556 . . 2 ?
B1C B1C B2C B2C -30(3) 9_556 . . 2 ?
B1C B1C B2C B2C -134.5(9) 8_556 . . 2 ?
B2C B1C B2C B2C -113.1(16) 10_556 . . 2 ?
B1C B1C B2C B2C -72(2) 10_556 . . 3 ?
B2C B1C B2C B2C 70.2(7) 6 . . 3 ?
B1C B1C B2C B2C -100(3) 5 . . 3 ?
B1C B1C B2C B2C 25(2) 6 . . 3 ?
B2C B1C B2C B2C -54(4) 9_556 . . 3 ?
B1C B1C B2C B2C 12(4) 9_556 . . 3 ?
B1C B1C B2C B2C -93.5(19) 8_556 . . 3 ?
B2C B1C B2C B2C 41.1(11) 2 . . 3 ?
B2C B1C B2C B2C -72(2) 10_556 . . 3 ?
B1C B1C B2C B1C -16.2(19) 10_556 . . 3 ?
B2C B1C B2C B1C 126.0(12) 6 . . 3 ?
B1C B1C B2C B1C -44.7(13) 5 . . 3 ?
B1C B1C B2C B1C 80.7(13) 6 . . 3 ?
B2C B1C B2C B1C 2(3) 9_556 . . 3 ?
B1C B1C B2C B1C 67(3) 9_556 . . 3 ?
B1C B1C B2C B1C -37.7(5) 8_556 . . 3 ?
B2C B1C B2C B1C 96.8(9) 2 . . 3 ?
B2C B1C B2C B1C -16.2(19) 10_556 . . 3 ?
B2C B1C B2C B1C 142(2) 6 . . 10_556 ?
B1C B1C B2C B1C -28.4(17) 5 . . 10_556 ?
B1C B1C B2C B1C 97.0(8) 6 . . 10_556 ?
B2C B1C B2C B1C 18.3(18) 9_556 . . 10_556 ?
B1C B1C B2C B1C 83.5(17) 9_556 . . 10_556 ?
B1C B1C B2C B1C -21.5(15) 8_556 . . 10_556 ?
B2C B1C B2C B1C 113.1(16) 2 . . 10_556 ?
B2C B1C B2C B1C 0.00(2) 10_556 . . 10_556 ?
B1C B1C B2C B2C -92.2(17) 10_556 . . 4 ?
B2C B1C B2C B2C 50.0(9) 6 . . 4 ?
B1C B1C B2C B2C -121(2) 5 . . 4 ?
B1C B1C B2C B2C 4.8(15) 6 . . 4 ?
B2C B1C B2C B2C -74(3) 9_556 . . 4 ?
B1C B1C B2C B2C -9(3) 9_556 . . 4 ?
B1C B1C B2C B2C -113.6(12) 8_556 . . 4 ?
B2C B1C B2C B2C 20.9(3) 2 . . 4 ?
B2C B1C B2C B2C -92.2(17) 10_556 . . 4 ?
