#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007841.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_7007841
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                   35.444(9)
_cell_length_b                   35.444
_cell_length_c                   17.990(5)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.29
_cell_volume                     19573(7)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.2456
_diffrn_reflns_av_sigmaI/netI    0.1609
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            122623
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9852
_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       prism
_exptl_crystal_F_000             6422
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11728
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2772
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1974P)²+91.9199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.4522
_reflns_number_gt                4887
_reflns_number_total             11728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611399k.txt
_cod_data_source_block           tc011
_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               7007841
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 -0.0023(2) 0.4191(2) 0.0000 0.0427(17) Uani 1 2 d S . .
H1 H 0.0060 0.4337 0.0394 0.064 Uiso 0.50 1 calc PR A 1
H1' H 0.0085 0.4357 -0.0367 0.064 Uiso 0.50 1 d PR A 2
C11 C 0.0108(3) 0.3886(3) 0.0000 0.039(2) Uani 1 2 d S . .
C12 C 0.0168(3) 0.3729(2) 0.0670(4) 0.0444(19) Uani 1 1 d . . .
C13 C 0.0321(3) 0.3439(3) 0.0655(5) 0.066(3) Uani 1 1 d . . .
H13 H 0.0356 0.3327 0.1114 0.079 Uiso 1 1 calc R . .
C14 C 0.0426(5) 0.3301(4) 0.0000 0.075(4) Uani 1 2 d SD . .
C17 C 0.0601(5) 0.2999(5) 0.0000 0.113(7) Uani 1 2 d SD . .
C18 C 0.0260(8) 0.2537(6) 0.0000 0.135(6) Uiso 0.50 2 d SPD B 1
H18A H 0.0394 0.2353 0.0000 0.202 Uiso 0.50 2 d SP C 1
H18B H 0.0077 0.2473 -0.0445 0.202 Uiso 0.50 1 d P D 1
C19 C 0.0873(6) 0.3046(7) 0.0647(8) 0.135(6) Uiso 0.50 1 d PD B 1
H19A H 0.0979 0.2839 0.0606 0.202 Uiso 0.50 1 calc PR B 1
H19B H 0.0700 0.2986 0.1101 0.202 Uiso 0.50 1 calc PR B 1
H19C H 0.1122 0.3343 0.0665 0.202 Uiso 0.50 1 calc PR B 1
C18' C 0.1080(7) 0.3223(9) 0.0000 0.135(6) Uiso 0.50 2 d SPD B 2
H18C H 0.1173 0.3003 0.0000 0.202 Uiso 0.50 2 d SP E 2
H18D H 0.1193 0.3403 0.0445 0.202 Uiso 0.50 1 d P F 2
C19' C 0.0471(7) 0.2709(5) 0.0646(8) 0.135(6) Uiso 0.50 1 d PD B 2
H19D H 0.0600 0.2521 0.0610 0.202 Uiso 0.50 1 calc PR B 2
H19E H 0.0152 0.2527 0.0658 0.202 Uiso 0.50 1 calc PR B 2
H19F H 0.0572 0.2883 0.1102 0.202 Uiso 0.50 1 calc PR B 2
C1 C 0.0044(2) 0.3845(2) 0.1405(4) 0.0368(17) Uani 1 1 d . . .
H1A H -0.0191 0.3913 0.1313 0.044 Uiso 1 1 calc R . .
H1B H -0.0077 0.3585 0.1731 0.044 Uiso 1 1 calc R . .
O2 O 0.02279(14) 0.47337(15) 0.1282(3) 0.0413(12) Uani 1 1 d . . .
H2 H 0.0376 0.4995 0.1146 0.062 Uiso 0.50 1 calc PR G 1
H2' H 0.0162 0.4568 0.0912 0.062 Uiso 0.50 1 d PR G 2
C21 C 0.0469(2) 0.4639(2) 0.1784(4) 0.0338(16) Uani 1 1 d . . .
C22 C 0.0762(2) 0.4970(2) 0.2250(4) 0.0349(16) Uani 1 1 d . . .
C23 C 0.1031(2) 0.4885(2) 0.2703(4) 0.0398(18) Uani 1 1 d . . .
H23 H 0.1236 0.5110 0.3016 0.048 Uiso 1 1 calc R . .
C24 C 0.1007(2) 0.4484(2) 0.2711(4) 0.0406(17) Uani 1 1 d . . .
C25 C 0.0683(2) 0.4153(2) 0.2278(4) 0.0387(17) Uani 1 1 d . . .
H25 H 0.0650 0.3870 0.2297 0.046 Uiso 1 1 calc R . .
C26 C 0.0407(2) 0.4223(2) 0.1820(4) 0.0342(16) Uani 1 1 d . . .
C27 C 0.1332(2) 0.4417(3) 0.3186(4) 0.047(2) Uani 1 1 d . . .
C28 C 0.1289(3) 0.3974(3) 0.3053(5) 0.067(3) Uani 1 1 d . . .
H28A H 0.0991 0.3745 0.3165 0.100 Uiso 1 1 calc R . .
H28B H 0.1493 0.3940 0.3376 0.100 Uiso 1 1 calc R . .
H28C H 0.1356 0.3951 0.2532 0.100 Uiso 1 1 calc R . .
C29 C 0.1792(3) 0.4762(3) 0.2996(6) 0.071(3) Uani 1 1 d . . .
H29A H 0.1828 0.5051 0.3093 0.107 Uiso 1 1 calc R . .
H29B H 0.1848 0.4739 0.2470 0.107 Uiso 1 1 calc R . .
H29C H 0.1997 0.4721 0.3302 0.107 Uiso 1 1 calc R . .
C30 C 0.1246(3) 0.4449(3) 0.4003(5) 0.068(3) Uani 1 1 d . . .
H30A H 0.1273 0.4734 0.4102 0.103 Uiso 1 1 calc R . .
H30B H 0.1458 0.4417 0.4305 0.103 Uiso 1 1 calc R . .
H30C H 0.0951 0.4218 0.4130 0.103 Uiso 1 1 calc R . .
C2 C 0.0794(2) 0.5412(2) 0.2282(4) 0.0351(16) Uani 1 1 d . . .
H2A H 0.0513 0.5379 0.2118 0.042 Uiso 1 1 calc R . .
H2B H 0.0839 0.5511 0.2806 0.042 Uiso 1 1 calc R . .
O3 O 0.06755(14) 0.56111(15) 0.0778(3) 0.0405(12) Uani 1 1 d . . .
H3 H 0.0701 0.5627 0.0313 0.061 Uiso 0.50 1 calc PR H 1
H3' H 0.0565 0.5350 0.0914 0.061 Uiso 0.50 1 d PR H 2
C31 C 0.1081(2) 0.5861(2) 0.1102(4) 0.0322(16) Uani 1 1 d . . .
C32 C 0.1405(2) 0.6210(2) 0.0715(4) 0.0328(16) Uani 1 1 d . . .
C33 C 0.1818(2) 0.6433(2) 0.1030(4) 0.0360(17) Uani 1 1 d . . .
H33 H 0.2042 0.6673 0.0767 0.043 Uiso 1 1 calc R . .
C34 C 0.1919(2) 0.6322(2) 0.1712(4) 0.0343(16) Uani 1 1 d . . .
C35 C 0.1573(2) 0.5994(2) 0.2105(4) 0.0364(17) Uani 1 1 d . . .
H35 H 0.1626 0.5925 0.2591 0.044 Uiso 1 1 calc R . .
C36 C 0.1153(2) 0.5762(2) 0.1817(4) 0.0326(16) Uani 1 1 d . . .
C37 C 0.2382(2) 0.6562(2) 0.2027(4) 0.0405(18) Uani 1 1 d . . .
C38 C 0.2458(3) 0.6267(3) 0.2554(5) 0.061(2) Uani 1 1 d . . .
H38A H 0.2249 0.6175 0.2966 0.091 Uiso 1 1 calc R . .
H38B H 0.2755 0.6427 0.2751 0.091 Uiso 1 1 calc R . .
H38C H 0.2418 0.6010 0.2282 0.091 Uiso 1 1 calc R . .
C39 C 0.2717(2) 0.6705(3) 0.1394(5) 0.051(2) Uani 1 1 d . . .
H39A H 0.2665 0.6883 0.1038 0.076 Uiso 1 1 calc R . .
H39B H 0.2688 0.6446 0.1142 0.076 Uiso 1 1 calc R . .
H39C H 0.3012 0.6875 0.1599 0.076 Uiso 1 1 calc R . .
C40 C 0.2455(3) 0.6973(3) 0.2444(5) 0.065(3) Uani 1 1 d . . .
H40A H 0.2239 0.6889 0.2841 0.097 Uiso 1 1 calc R . .
H40B H 0.2426 0.7169 0.2097 0.097 Uiso 1 1 calc R . .
H40C H 0.2749 0.7121 0.2660 0.097 Uiso 1 1 calc R . .
C3 C 0.1312(3) 0.6375(3) 0.0000 0.034(2) Uani 1 2 d S . .
H3A H 0.1486 0.6697 0.0000 0.041 Uiso 1 2 calc SR . .
H3B H 0.1001 0.6293 0.0000 0.041 Uiso 1 2 calc SR . .
O4 O 0.3743(2) 0.3706(2) 0.5000 0.0492(19) Uani 1 2 d S . .
H4 H 0.3624 0.3574 0.4604 0.074 Uiso 0.50 1 calc PR I 1
H4' H 0.3599 0.3561 0.5370 0.074 Uiso 0.50 1 d PR I 2
C41 C 0.3771(3) 0.4111(3) 0.5000 0.042(3) Uani 1 2 d S . .
C44 C 0.3814(3) 0.4924(4) 0.5000 0.049(3) Uani 1 2 d SD . .
C45 C 0.3813(2) 0.4714(2) 0.4341(4) 0.0453(19) Uani 1 1 d . . .
H45 H 0.3825 0.4853 0.3882 0.054 Uiso 1 1 calc R . .
C46 C 0.3794(2) 0.4316(2) 0.4326(4) 0.0420(18) Uiso 1 1 d . . .
C47 C 0.3820(3) 0.5354(4) 0.5000 0.057(3) Uiso 1 2 d SD . .
C48 C 0.3881(5) 0.5544(4) 0.4242(7) 0.086(4) Uiso 0.50 1 d PD J -1
H48A H 0.3648 0.5337 0.3915 0.130 Uiso 0.50 1 calc PR J -1
H48B H 0.4164 0.5606 0.4045 0.130 Uiso 0.50 1 calc PR J -1
H48C H 0.3870 0.5815 0.4267 0.130 Uiso 0.50 1 calc PR J -1
C49 C 0.3404(5) 0.5302(6) 0.5313(7) 0.086(4) Uiso 0.50 1 d PD J -1
H49A H 0.3157 0.5092 0.5012 0.130 Uiso 1 2 calc SR J -1
H49B H 0.3415 0.5584 0.5304 0.130 Uiso 0.50 1 calc PR J -1
H49C H 0.3367 0.5197 0.5826 0.130 Uiso 0.50 1 calc PR J -1
C50 C 0.4184(5) 0.5682(4) 0.5482(7) 0.086(4) Uiso 0.50 1 d PD J -1
H50A H 0.4463 0.5726 0.5296 0.130 Uiso 0.50 1 calc PR J -1
H50B H 0.4140 0.5575 0.5994 0.130 Uiso 0.50 1 calc PR J -1
H50C H 0.4185 0.5959 0.5468 0.130 Uiso 0.50 1 calc PR J -1
C4 C 0.3822(2) 0.4121(2) 0.3601(4) 0.0449(19) Uani 1 1 d . . .
H4A H 0.3974 0.3956 0.3693 0.054 Uiso 1 1 calc R . .
H4B H 0.4006 0.4363 0.3259 0.054 Uiso 1 1 calc R . .
O5 O 0.33614(16) 0.31858(16) 0.3760(3) 0.0475(13) Uani 1 1 d . . .
H5 H 0.3156 0.2946 0.3908 0.071 Uiso 0.50 1 calc PR K 1
H5' H 0.3471 0.3356 0.4122 0.071 Uiso 0.50 1 d PR K 2
C51 C 0.3203(2) 0.3371(2) 0.3254(4) 0.0405(18) Uani 1 1 d . . .
C52 C 0.3398(2) 0.3822(2) 0.3204(4) 0.0396(18) Uani 1 1 d . . .
C53 C 0.3205(2) 0.3992(2) 0.2738(4) 0.0439(19) Uani 1 1 d . . .
H53 H 0.3329 0.4299 0.2713 0.053 Uiso 1 1 calc R . .
C54 C 0.2839(2) 0.3734(2) 0.2310(4) 0.048(2) Uani 1 1 d D L .
C55 C 0.2688(3) 0.3286(3) 0.2317(4) 0.0471(19) Uani 1 1 d . . .
H55 H 0.2456 0.3102 0.1995 0.057 Uiso 1 1 calc R . .
C56 C 0.2868(2) 0.3100(2) 0.2783(4) 0.0405(18) Uani 1 1 d . . .
C57 C 0.2630(2) 0.39236(19) 0.1800(4) 0.052(2) Uani 1 1 d D . .
C58 C 0.2820(5) 0.4407(3) 0.1942(8) 0.086(3) Uiso 0.50 1 d PD L 1
H58A H 0.2766 0.4453 0.2459 0.130 Uiso 0.50 1 calc PR L 1
H58B H 0.2682 0.4522 0.1609 0.130 Uiso 0.50 1 calc PR L 1
H58C H 0.3135 0.4560 0.1850 0.130 Uiso 0.50 1 calc PR L 1
C59 C 0.2714(5) 0.3863(5) 0.0988(5) 0.086(3) Uiso 0.50 1 d PD L 1
H59A H 0.2721 0.3592 0.0935 0.130 Uiso 0.50 1 calc PR L 1
H59B H 0.2994 0.4109 0.0830 0.130 Uiso 0.50 1 calc PR L 1
H59C H 0.2480 0.3850 0.0678 0.130 Uiso 0.50 1 calc PR L 1
C60 C 0.2141(3) 0.3695(5) 0.1922(8) 0.086(3) Uiso 0.50 1 d PD L 1
H60A H 0.2081 0.3723 0.2444 0.130 Uiso 0.50 1 calc PR L 1
H60B H 0.2012 0.3386 0.1795 0.130 Uiso 0.50 1 calc PR L 1
H60C H 0.2015 0.3828 0.1604 0.130 Uiso 0.50 1 calc PR L 1
C58' C 0.2606(5) 0.4292(4) 0.2191(7) 0.086(3) Uiso 0.50 1 d PD L 2
H58D H 0.2544 0.4222 0.2720 0.130 Uiso 0.50 1 calc PR L 2
H58E H 0.2374 0.4328 0.1968 0.130 Uiso 0.50 1 calc PR L 2
H58F H 0.2885 0.4564 0.2137 0.130 Uiso 0.50 1 calc PR L 2
C59' C 0.2897(4) 0.4105(5) 0.1095(6) 0.086(3) Uiso 0.50 1 d PD L 2
H59D H 0.3134 0.4403 0.1186 0.130 Uiso 0.50 1 calc PR L 2
H59E H 0.2710 0.4106 0.0696 0.130 Uiso 0.50 1 calc PR L 2
H59F H 0.3020 0.3922 0.0949 0.130 Uiso 0.50 1 calc PR L 2
C60' C 0.2171(3) 0.3577(4) 0.1586(8) 0.086(3) Uiso 0.50 1 d PD L 2
H60D H 0.1980 0.3503 0.2020 0.130 Uiso 0.50 1 calc PR L 2
H60E H 0.2173 0.3317 0.1410 0.130 Uiso 0.50 1 calc PR L 2
H60F H 0.2064 0.3689 0.1190 0.130 Uiso 0.50 1 calc PR L 2
C5 C 0.2693(2) 0.2613(2) 0.2737(4) 0.0474(19) Uani 1 1 d . . .
H5A H 0.2629 0.2522 0.2211 0.057 Uiso 1 1 calc R . .
H5B H 0.2922 0.2551 0.2908 0.057 Uiso 1 1 calc R . .
O6 O 0.27116(16) 0.23454(16) 0.4231(3) 0.0474(13) Uani 1 1 d . . .
H6 H 0.2684 0.2336 0.4695 0.071 Uiso 0.50 1 calc PR M 1
H6' H 0.2889 0.2601 0.4096 0.071 Uiso 0.50 1 d PR M 2
C61 C 0.2308(2) 0.2210(2) 0.3899(5) 0.046(2) Uani 1 1 d . . .
C62 C 0.2289(2) 0.2344(2) 0.3188(4) 0.0396(17) Uani 1 1 d . . .
C63 C 0.1882(3) 0.2221(2) 0.2886(5) 0.050(2) Uani 1 1 d . . .
H63 H 0.1867 0.2322 0.2403 0.060 Uiso 1 1 calc R . .
C64 C 0.1498(3) 0.1957(3) 0.3264(5) 0.052(2) Uani 1 1 d . . .
C65 C 0.1535(3) 0.1804(3) 0.3958(5) 0.049(2) Uani 1 1 d . . .
H65 H 0.1275 0.1613 0.4220 0.059 Uiso 1 1 calc R . .
C66 C 0.1933(2) 0.1918(2) 0.4285(4) 0.0448(19) Uani 1 1 d . . .
C67 C 0.1056(3) 0.1847(3) 0.2930(5) 0.061(2) Uani 1 1 d . . .
C68 C 0.0676(3) 0.1489(4) 0.3372(7) 0.108(4) Uani 1 1 d . . .
H68A H 0.0674 0.1594 0.3875 0.162 Uiso 1 1 calc R . .
H68B H 0.0710 0.1231 0.3402 0.162 Uiso 1 1 calc R . .
H68C H 0.0401 0.1411 0.3123 0.162 Uiso 1 1 calc R . .
C69 C 0.1009(4) 0.2248(4) 0.2938(9) 0.123(5) Uani 1 1 d . . .
H69A H 0.1247 0.2481 0.2653 0.184 Uiso 1 1 calc R . .
H69B H 0.1020 0.2345 0.3452 0.184 Uiso 1 1 calc R . .
H69C H 0.0729 0.2179 0.2715 0.184 Uiso 1 1 calc R . .
C70 C 0.1030(4) 0.1695(5) 0.2140(7) 0.117(5) Uani 1 1 d . . .
H70A H 0.1275 0.1919 0.1855 0.175 Uiso 1 1 calc R . .
H70B H 0.0755 0.1641 0.1917 0.175 Uiso 1 1 calc R . .
H70C H 0.1043 0.1425 0.2136 0.175 Uiso 1 1 calc R . .
C6 C 0.1948(4) 0.1706(4) 0.5000 0.053(3) Uani 1 2 d S . .
H6A H 0.1700 0.1403 0.5000 0.064 Uiso 1 2 calc SR . .
H6B H 0.2218 0.1689 0.5000 0.064 Uiso 1 2 calc SR . .
C01 C 0.1751(4) 0.5341(4) 0.0444(7) 0.086(3) Uiso 0.40 1 d P . 1
H101 H 0.1733 0.5604 0.0756 0.129 Uiso 1 1 calc R . 1
B11 B 0.1751(4) 0.5341(4) 0.0444(7) 0.086(3) Uiso 0.60 1 d P . 2
B12 B 0.2256(6) 0.4989(6) 0.0000 0.088(6) Uani 1 2 d S . .
H121 H 0.2577 0.5001 0.0000 0.132 Uiso 1 2 calc SR . .
B13 B 0.2229(5) 0.5457(6) 0.0000 0.064(4) Uani 1 2 d S . .
H131 H 0.2532 0.5784 0.0000 0.095 Uiso 1 2 calc SR . 1
B14 B 0.2057(4) 0.5120(4) 0.0780(7) 0.080(3) Uani 1 1 d U . .
H141 H 0.2239 0.5221 0.1319 0.119 Uiso 1 1 calc R N 1
B15 B 0.1503(4) 0.4824(3) 0.0737(6) 0.071(3) Uiso 0.60 1 d P . 1
H151 H 0.1306 0.4721 0.1261 0.106 Uiso 1 1 calc R . 1
C15' C 0.1503(4) 0.4824(3) 0.0737(6) 0.071(3) Uiso 0.40 1 d P . 2
B16 B 0.1309(5) 0.4951(5) 0.0000 0.070(4) Uani 1 2 d S . .
H161 H 0.0984 0.4934 0.0000 0.104 Uiso 1 2 calc SR . 1
C17' C 0.1356(5) 0.4503(5) 0.0000 0.069(4) Uiso 0.40 2 d SP . 1
H171 H 0.1060 0.4170 0.0000 0.103 Uiso 1 2 calc SR . 1
B17 B 0.1356(5) 0.4503(5) 0.0000 0.069(4) Uiso 0.60 2 d SP . 2
B18 B 0.1810(5) 0.4594(5) 0.0491(9) 0.112(5) Uani 1 1 d U . .
H181 H 0.1827 0.4337 0.0827 0.168 Uiso 1 1 calc R . 1
C02 C 0.1992(3) 0.3039(3) 0.4529(5) 0.056(2) Uiso 0.40 1 d P . 1
H202 H 0.1933 0.2745 0.4202 0.085 Uiso 1 1 calc R . 1
B21 B 0.1992(3) 0.3039(3) 0.4529(5) 0.056(2) Uiso 0.60 1 d P . 2
B22 B 0.2478(5) 0.3347(5) 0.5000 0.057(4) Uani 1 2 d S . .
H222 H 0.2745 0.3265 0.5000 0.086 Uiso 1 2 calc SR . 1
B23 B 0.1567(4) 0.3046(5) 0.5000 0.055(4) Uani 1 2 d S . .
H223 H 0.1226 0.2763 0.5000 0.083 Uiso 1 2 calc SR . 1
B24 B 0.1798(3) 0.3375(3) 0.4217(6) 0.057(3) Uani 1 1 d . . .
H224 H 0.1611 0.3312 0.3685 0.086 Uiso 1 1 calc R O 1
B25 B 0.2352(3) 0.3557(3) 0.4259(5) 0.048(2) Uiso 0.60 1 d P . 1
H225 H 0.2544 0.3616 0.3735 0.072 Uiso 1 1 calc R . 1
C25' C 0.2352(3) 0.3557(3) 0.4259(5) 0.048(2) Uiso 0.40 1 d P . 2
B26 B 0.2585(5) 0.3891(5) 0.5000 0.066(4) Uiso 0.60 2 d SP . 1
H226 H 0.2925 0.4176 0.5000 0.099 Uiso 1 2 calc SR . 1
C26' C 0.2585(5) 0.3891(5) 0.5000 0.066(4) Uiso 0.40 2 d SP . 2
B27 B 0.2173(3) 0.3912(3) 0.4509(6) 0.055(3) Uani 1 1 d . . .
H227 H 0.2236 0.4203 0.4173 0.083 Uiso 1 1 calc R . 1
B28 B 0.1679(5) 0.3591(5) 0.5000 0.055(3) Uani 1 2 d SU . .
H228 H 0.1412 0.3672 0.5000 0.082 Uiso 1 2 calc SR . .
C1A C 0.0082(7) 0.4967(8) 0.5358(8) 0.069(4) Uiso 0.25 1 d PD P -1
C2A C 0.0351(7) 0.4885(8) 0.4901(12) 0.069(4) Uiso 0.25 1 d PD P -1
H2AA H 0.0555 0.4817 0.5113 0.083 Uiso 0.25 1 calc PR P -1
C3A C 0.0319(11) 0.4903(13) 0.4130(11) 0.069(4) Uiso 0.25 1 d PD P -1
H3AA H 0.0501 0.4847 0.3817 0.083 Uiso 0.25 1 calc PR P -1
C4A C 0.0019(14) 0.5003(16) 0.3820(9) 0.069(4) Uiso 0.25 1 d PD P -1
H4AA H -0.0003 0.5015 0.3295 0.083 Uiso 0.25 1 calc PR P -1
C5A C -0.0249(11) 0.5085(13) 0.4276(13) 0.069(4) Uiso 0.25 1 d PD P -1
H5AA H -0.0454 0.5152 0.4064 0.083 Uiso 0.25 1 calc PR P -1
C6A C -0.0217(7) 0.5067(8) 0.5047(12) 0.069(4) Uiso 0.25 1 d PD P -1
H6AA H -0.0399 0.5124 0.5360 0.083 Uiso 0.25 1 calc PR P -1
C7A C 0.0116(12) 0.4948(14) 0.6184(10) 0.083 Uiso 0.25 1 d PD P -1
H7AA H -0.0090 0.5018 0.6421 0.104 Uiso 0.25 1 calc PR P -1
H7AB H 0.0413 0.5158 0.6341 0.104 Uiso 0.25 1 calc PR P -1
H7AC H 0.0047 0.4654 0.6330 0.104 Uiso 0.25 1 calc PR P -1
B1C B 0.0455(5) 0.0437(5) 0.5175(8) 0.094(6) Uiso 0.42 1 d PD . 1
H1C H 0.0745 0.0738 0.5000 0.141 Uiso 1 2 d S Q 1
B2C B 0.0276(8) -0.0014(9) 0.5715(7) 0.094(6) Uiso 0.42 1 d PD . 1
H2C H 0.0402 -0.0045 0.6237 0.141 Uiso 0.50 1 d P R 1
C1C C 0.0455(5) 0.0437(5) 0.5175(8) 0.094(6) Uiso 0.08 1 d P . 2
C2C C 0.0276(8) -0.0014(9) 0.5715(7) 0.094(6) Uiso 0.08 1 d P . 2
O1W O 0.0399(13) -0.0066(14) 0.857(2) 0.049(10) Uiso 0.13 1 d P . 1
O2W O 0.0308(15) -0.0046(18) 0.801(2) 0.055(12) 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 119.8(5) . . ?
O1 C11 C12 119.8(5) . 10 ?
C12 C11 C12 120.4(9) . 10 ?
C13 C12 C11 118.6(7) . . ?
C13 C12 C1 119.6(7) . . ?
C11 C12 C1 121.6(7) . . ?
C12 C13 C14 123.4(8) . . ?
C13 C14 C13 115.1(11) . 10 ?
C13 C14 C17 122.4(5) . . ?
C13 C14 C17 122.4(5) 10 . ?
C19 C17 C19 105.0(11) . 10 ?
C19 C17 C19' 131.8(18) . 10 ?
C19 C17 C19' 53.7(5) 10 10 ?
C19 C17 C19' 53.7(5) . . ?
C19 C17 C19' 131.8(18) 10 . ?
C19' C17 C19' 104.9(11) 10 . ?
C19 C17 C18' 54.8(5) . . ?
C19 C17 C18' 54.8(5) 10 . ?
C19' C17 C18' 104.6(10) 10 . ?
C19' C17 C18' 104.6(10) . . ?
C19 C17 C18 104.6(10) . . ?
C19 C17 C18 104.6(10) 10 . ?
C19' C17 C18 54.7(5) 10 . ?
C19' C17 C18 54.7(5) . . ?
C18' C17 C18 133.1(18) . . ?
C19 C17 C14 114.1(9) . . ?
C19 C17 C14 114.1(9) 10 . ?
C19' C17 C14 114.1(9) 10 . ?
C19' C17 C14 114.1(9) . . ?
C18' C17 C14 113.5(9) . . ?
C18 C17 C14 113.4(10) . . ?
C26 C1 C12 115.9(6) . . ?
C26 C21 O2 119.9(6) . . ?
C26 C21 C22 121.7(6) . . ?
O2 C21 C22 118.4(6) . . ?
C21 C22 C23 118.1(6) . . ?
C21 C22 C2 122.2(6) . . ?
C23 C22 C2 119.7(6) . . ?
C24 C23 C22 122.1(7) . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 C27 119.9(7) . . ?
C25 C24 C27 122.7(7) . . ?
C26 C25 C24 122.2(7) . . ?
C21 C26 C25 117.9(6) . . ?
C21 C26 C1 122.4(6) . . ?
C25 C26 C1 119.7(6) . . ?
C29 C27 C30 109.5(8) . . ?
C29 C27 C28 108.3(7) . . ?
C30 C27 C28 108.1(7) . . ?
C29 C27 C24 109.6(6) . . ?
C30 C27 C24 109.2(7) . . ?
C28 C27 C24 112.1(7) . . ?
C36 C2 C22 115.2(5) . . ?
C32 C31 O3 119.5(6) . . ?
C32 C31 C36 121.0(6) . . ?
O3 C31 C36 119.4(6) . . ?
C31 C32 C33 118.1(6) . . ?
C31 C32 C3 121.8(7) . . ?
C33 C32 C3 119.9(7) . . ?
C32 C33 C34 123.1(6) . . ?
C35 C34 C33 116.2(6) . . ?
C35 C34 C37 122.0(6) . . ?
C33 C34 C37 121.7(6) . . ?
C34 C35 C36 122.8(6) . . ?
C31 C36 C35 118.2(6) . . ?
C31 C36 C2 122.3(6) . . ?
C35 C36 C2 119.5(6) . . ?
C34 C37 C38 110.7(6) . . ?
C34 C37 C39 110.2(6) . . ?
C38 C37 C39 108.1(6) . . ?
C34 C37 C40 109.7(6) . . ?
C38 C37 C40 109.8(7) . . ?
C39 C37 C40 108.3(6) . . ?
C32 C3 C32 116.0(7) . 10 ?
O4 C41 C46 119.6(5) . 10_556 ?
O4 C41 C46 119.6(5) . . ?
C46 C41 C46 120.8(10) 10_556 . ?
C45 C44 C45 116.1(10) . 10_556 ?
C45 C44 C47 122.0(5) . . ?
C45 C44 C47 122.0(5) 10_556 . ?
C46 C45 C44 123.1(8) . . ?
C45 C46 C41 118.4(7) . . ?
C45 C46 C4 120.5(7) . . ?
C41 C46 C4 121.0(7) . . ?
C48 C47 C48 132.7(13) . 10_556 ?
C48 C47 C49 67.8(9) . 10_556 ?
C48 C47 C49 108.0(7) 10_556 10_556 ?
C48 C47 C49 108.0(7) . . ?
C48 C47 C49 67.8(9) 10_556 . ?
C49 C47 C49 44.0(9) 10_556 . ?
C48 C47 C50 107.6(7) . . ?
C48 C47 C50 41.3(9) 10_556 . ?
C49 C47 C50 135.9(12) 10_556 . ?
C49 C47 C50 106.7(7) . . ?
C48 C47 C50 41.3(9) . 10_556 ?
C48 C47 C50 107.6(7) 10_556 10_556 ?
C49 C47 C50 106.7(7) 10_556 10_556 ?
C49 C47 C50 135.9(12) . 10_556 ?
C50 C47 C50 70.3(10) . 10_556 ?
C48 C47 C44 112.5(7) . . ?
C48 C47 C44 112.5(7) 10_556 . ?
C49 C47 C44 111.0(7) 10_556 . ?
C49 C47 C44 111.0(7) . . ?
C50 C47 C44 110.7(7) . . ?
C50 C47 C44 110.7(7) 10_556 . ?
C46 C4 C52 117.4(6) . . ?
C56 C51 C52 121.3(7) . . ?
C56 C51 O5 118.9(7) . . ?
C52 C51 O5 119.8(7) . . ?
C51 C52 C53 117.7(7) . . ?
C51 C52 C4 121.5(7) . . ?
C53 C52 C4 120.7(7) . . ?
C54 C53 C52 123.2(7) . . ?
C53 C54 C55 116.4(7) . . ?
C53 C54 C57 122.8(6) . . ?
C55 C54 C57 120.6(6) . . ?
C56 C55 C54 122.2(7) . . ?
C51 C56 C55 118.4(7) . . ?
C51 C56 C5 122.9(7) . . ?
C55 C56 C5 118.6(7) . . ?
C58 C57 C60 108.7(5) . . ?
C58 C57 C59' 80.4(7) . . ?
C60 C57 C59' 130.5(8) . . ?
C58 C57 C60' 130.2(8) . . ?
C60 C57 C60' 29.4(7) . . ?
C59' C57 C60' 108.6(5) . . ?
C58 C57 C58' 30.3(7) . . ?
C60 C57 C58' 81.5(7) . . ?
C59' C57 C58' 108.3(5) . . ?
C60' C57 C58' 108.2(5) . . ?
C58 C57 C59 108.2(5) . . ?
C60 C57 C59 108.2(5) . . ?
C59' C57 C59 30.3(7) . . ?
C60' C57 C59 81.3(7) . . ?
C58' C57 C59 131.3(8) . . ?
C58 C57 C54 110.9(5) . . ?
C60 C57 C54 110.7(5) . . ?
C59' C57 C54 110.5(5) . . ?
C60' C57 C54 110.8(5) . . ?
C58' C57 C54 110.3(5) . . ?
C59 C57 C54 110.0(5) . . ?
C62 C5 C56 114.3(6) . . ?
C62 C61 O6 119.8(7) . . ?
C62 C61 C66 121.7(7) . . ?
O6 C61 C66 118.4(7) . . ?
C61 C62 C63 118.4(7) . . ?
C61 C62 C5 121.7(7) . . ?
C63 C62 C5 119.9(7) . . ?
C64 C63 C62 122.3(8) . . ?
C63 C64 C65 116.9(7) . . ?
C63 C64 C67 120.8(8) . . ?
C65 C64 C67 122.3(8) . . ?
C66 C65 C64 123.1(8) . . ?
C65 C66 C61 117.2(7) . . ?
C65 C66 C6 120.1(8) . . ?
C61 C66 C6 122.5(8) . . ?
C70 C67 C69 109.3(10) . . ?
C70 C67 C68 108.7(9) . . ?
C69 C67 C68 108.1(10) . . ?
C70 C67 C64 109.4(8) . . ?
C69 C67 C64 109.6(8) . . ?
C68 C67 C64 111.7(8) . . ?
C66 C6 C66 117.5(9) 10_556 . ?
C01 C01 B15 108.4(6) 10 . ?
C01 C01 B16 61.7(5) 10 . ?
B15 C01 B16 59.2(7) . . ?
C01 C01 B13 62.4(5) 10 . ?
B15 C01 B13 108.8(10) . . ?
B16 C01 B13 112.1(9) . . ?
C01 C01 B14 110.4(6) 10 . ?
B15 C01 B14 60.0(7) . . ?
B16 C01 B14 109.4(10) . . ?
B13 C01 B14 60.6(7) . . ?
B13 B12 B14 60.8(7) . . ?
B13 B12 B14 60.8(7) . 10 ?
B14 B12 B14 107.9(12) . 10 ?
B13 B12 B18 108.2(11) . 10 ?
B14 B12 B18 107.4(11) . 10 ?
B14 B12 B18 58.5(8) 10 10 ?
B13 B12 B18 108.2(11) . . ?
B14 B12 B18 58.5(8) . . ?
B14 B12 B18 107.4(11) 10 . ?
B18 B12 B18 61.0(12) 10 . ?
B12 B13 B11 107.0(11) . 10 ?
B12 B13 C01 107.0(11) . 10 ?
B11 B13 C01 0.0(8) 10 10 ?
B12 B13 C01 107.0(11) . . ?
B11 B13 C01 55.2(9) 10 . ?
C01 B13 C01 55.2(9) 10 . ?
B12 B13 B14 60.4(7) . 10 ?
B11 B13 B14 59.8(7) 10 10 ?
C01 B13 B14 59.8(7) 10 10 ?
C01 B13 B14 104.1(10) . 10 ?
B12 B13 B14 60.4(7) . . ?
B11 B13 B14 104.1(10) 10 . ?
C01 B13 B14 104.1(10) 10 . ?
C01 B13 B14 59.8(7) . . ?
B14 B13 B14 107.3(13) 10 . ?
B18 B14 B15 60.4(8) . . ?
B18 B14 C01 107.1(9) . . ?
B15 B14 C01 58.3(7) . . ?
B18 B14 B12 60.8(9) . . ?
B15 B14 B12 107.2(10) . . ?
C01 B14 B12 105.6(9) . . ?
B18 B14 B13 108.5(10) . . ?
B15 B14 B13 106.7(9) . . ?
C01 B14 B13 59.6(8) . . ?
B12 B14 B13 58.8(8) . . ?
C17' B15 B16 61.0(8) . . ?
C17' B15 C01 108.3(9) . . ?
B16 B15 C01 60.8(8) . . ?
C17' B15 B14 109.3(9) . . ?
B16 B15 B14 112.1(9) . . ?
C01 B15 B14 61.7(7) . . ?
C17' B15 B18 61.4(8) . . ?
B16 B15 B18 111.9(9) . . ?
C01 B15 B18 109.2(9) . . ?
B14 B15 B18 59.7(8) . . ?
C15' B16 B15 0.0(9) 10 10 ?
C15' B16 B15 106.2(11) 10 . ?
B15 B16 B15 106.2(11) 10 . ?
C15' B16 C17' 59.3(6) 10 . ?
B15 B16 C17' 59.3(6) 10 . ?
B15 B16 C17' 59.3(6) . . ?
C15' B16 C01 105.0(10) 10 . ?
B15 B16 C01 105.0(10) 10 . ?
B15 B16 C01 60.0(6) . . ?
C17' B16 C01 106.4(10) . . ?
C15' B16 C01 60.0(6) 10 10 ?
B15 B16 C01 60.0(6) 10 10 ?
B15 B16 C01 105.0(10) . 10 ?
C17' B16 C01 106.4(10) . 10 ?
C01 B16 C01 56.6(10) . 10 ?
C15' B16 B11 60.0(6) 10 10 ?
B15 B16 B11 60.0(6) 10 10 ?
B15 B16 B11 105.0(10) . 10 ?
C17' B16 B11 106.4(10) . 10 ?
C01 B16 B11 56.6(10) . 10 ?
C01 B16 B11 0.0(17) 10 10 ?
B15 C17' B15 106.7(11) . 10 ?
B15 C17' B16 59.7(6) . . ?
B15 C17' B16 59.7(6) 10 . ?
B15 C17' B18 60.9(8) . . ?
B15 C17' B18 109.8(11) 10 . ?
B16 C17' B18 110.4(11) . . ?
B15 C17' B18 109.8(11) . 10 ?
B15 C17' B18 60.9(8) 10 10 ?
B16 C17' B18 110.4(11) . 10 ?
B18 C17' B18 61.9(13) . 10 ?
B14 B18 B15 59.9(8) . . ?
B14 B18 C17' 106.5(11) . . ?
B15 B18 C17' 57.7(7) . . ?
B14 B18 B12 60.6(8) . . ?
B15 B18 B12 106.7(11) . . ?
C17' B18 B12 106.2(10) . . ?
B14 B18 B18 107.8(7) . 10 ?
B15 B18 B18 105.0(7) . 10 ?
C17' B18 B18 59.1(6) . 10 ?
B12 B18 B18 59.5(6) . 10 ?
C02 C02 B25 106.6(4) 10_556 . ?
C02 C02 B22 60.7(4) 10_556 . ?
B25 C02 B22 59.0(6) . . ?
C02 C02 B23 60.9(4) 10_556 . ?
B25 C02 B23 108.1(7) . . ?
B22 C02 B23 110.4(7) . . ?
C02 C02 B24 108.8(5) 10_556 . ?
B25 C02 B24 60.6(5) . . ?
B22 C02 B24 109.6(8) . . ?
B23 C02 B24 60.3(6) . . ?
C25' B22 B25 0.0(7) 10_556 10_556 ?
C25' B22 B25 104.0(9) 10_556 . ?
B25 B22 B25 104.0(9) 10_556 . ?
C25' B22 B21 59.6(5) 10_556 10_556 ?
B25 B22 B21 59.6(5) 10_556 10_556 ?
B25 B22 B21 105.4(9) . 10_556 ?
C25' B22 C02 59.6(5) 10_556 10_556 ?
B25 B22 C02 59.6(5) 10_556 10_556 ?
B25 B22 C02 105.4(9) . 10_556 ?
B21 B22 C02 0.0(11) 10_556 10_556 ?
C25' B22 C02 105.4(9) 10_556 . ?
B25 B22 C02 105.4(9) 10_556 . ?
B25 B22 C02 59.6(5) . . ?
B21 B22 C02 58.6(8) 10_556 . ?
C02 B22 C02 58.6(8) 10_556 . ?
C25' B22 B26 58.7(5) 10_556 . ?
B25 B22 B26 58.7(5) 10_556 . ?
B25 B22 B26 58.7(5) . . ?
B21 B22 B26 107.0(8) 10_556 . ?
C02 B22 B26 107.0(8) 10_556 . ?
C02 B22 B26 107.0(8) . . ?
C02 B23 B21 58.2(8) . 10_556 ?
C02 B23 C02 58.2(8) . 10_556 ?
B21 B23 C02 0.0(8) 10_556 10_556 ?
C02 B23 B24 106.3(8) . 10_556 ?
B21 B23 B24 59.9(5) 10_556 10_556 ?
C02 B23 B24 59.9(5) 10_556 10_556 ?
C02 B23 B24 59.9(5) . . ?
B21 B23 B24 106.3(8) 10_556 . ?
C02 B23 B24 106.3(8) 10_556 . ?
B24 B23 B24 107.3(10) 10_556 . ?
C02 B23 B28 107.0(8) . . ?
B21 B23 B28 107.0(8) 10_556 . ?
C02 B23 B28 107.0(8) 10_556 . ?
B24 B23 B28 59.8(5) 10_556 . ?
B24 B23 B28 59.8(5) . . ?
B25 B24 C02 58.6(5) . . ?
B25 B24 B23 106.1(7) . . ?
C02 B24 B23 59.8(6) . . ?
B25 B24 B28 106.1(8) . . ?
C02 B24 B28 107.7(7) . . ?
B23 B24 B28 60.6(7) . . ?
B25 B24 B27 59.0(5) . . ?
C02 B24 B27 107.3(7) . . ?
B23 B24 B27 109.1(8) . . ?
B28 B24 B27 60.5(7) . . ?
B22 B25 B26 62.9(7) . . ?
B22 B25 C02 61.3(7) . . ?
B26 B25 C02 111.7(7) . . ?
B22 B25 B27 112.9(7) . . ?
B26 B25 B27 61.0(7) . . ?
C02 B25 B27 111.2(7) . . ?
B22 B25 B24 111.7(8) . . ?
B26 B25 B24 111.0(8) . . ?
C02 B25 B24 60.9(5) . . ?
B27 B25 B24 61.5(6) . . ?
B25 B26 B25 103.4(10) 10_556 . ?
B25 B26 B27 107.6(9) 10_556 . ?
B25 B26 B27 60.3(6) . . ?
B25 B26 B27 60.3(6) 10_556 10_556 ?
B25 B26 B27 107.6(9) . 10_556 ?
B27 B26 B27 61.1(8) . 10_556 ?
B25 B26 B22 58.3(5) 10_556 . ?
B25 B26 B22 58.3(5) . . ?
B27 B26 B22 108.6(9) . . ?
B27 B26 B22 108.6(9) 10_556 . ?
B25 B27 B26 58.7(6) . . ?
B25 B27 B27 105.1(5) . 10_556 ?
B26 B27 B27 59.4(4) . 10_556 ?
B25 B27 B24 59.5(5) . . ?
B26 B27 B24 107.6(8) . . ?
B27 B27 B24 107.2(5) 10_556 . ?
B25 B27 B28 105.5(7) . . ?
B26 B27 B28 107.5(7) . . ?
B27 B27 B28 60.2(4) 10_556 . ?
B24 B27 B28 59.2(6) . . ?
B24 B28 B24 107.0(10) . 10_556 ?
B24 B28 B23 59.6(5) . . ?
B24 B28 B23 59.6(5) 10_556 . ?
B24 B28 B27 60.2(6) . . ?
B24 B28 B27 107.7(9) 10_556 . ?
B23 B28 B27 108.1(8) . . ?
B24 B28 B27 107.7(9) . 10_556 ?
B24 B28 B27 60.2(6) 10_556 10_556 ?
B23 B28 B27 108.1(8) . 10_556 ?
B27 B28 B27 59.7(8) . 10_556 ?
C6A C1A C2A 120.1(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 119.8(5) . . ?
C1A C6A C5A 120.1(5) . . ?
B1C B1C B2C 149.3(12) 10_556 6 ?
B1C B1C B1C 90.000(4) 10_556 6 ?
B2C B1C B1C 75.6(12) 6 6 ?
B1C B1C B1C 90.000(4) 10_556 5 ?
B2C B1C B1C 74.8(15) 6 5 ?
B1C B1C B1C 120.000(6) 6 5 ?
B1C B1C B2C 125.2(2) 10_556 2 ?
B2C B1C B2C 35.3(16) 6 2 ?
B1C B1C B2C 40.3(5) 6 2 ?
B1C B1C B2C 97.3(8) 5 2 ?
B1C B1C B2C 124.9(11) 10_556 . ?
B2C B1C B2C 34.7(11) 6 . ?
B1C B1C B2C 97.2(8) 6 . ?
B1C B1C B2C 40.1(10) 5 . ?
B2C B1C B2C 61.8(16) 2 . ?
B1C B1C B2C 19.8(10) 10_556 9_556 ?
B2C B1C B2C 129(2) 6 9_556 ?
B1C B1C B2C 80.5(10) 6 9_556 ?
B1C B1C B2C 80.0(8) 5 9_556 ?
B2C B1C B2C 109.2(13) 2 9_556 ?
B2C B1C B2C 108.6(16) . 9_556 ?
B1C B1C B1C 68.3(11) 10_556 9_556 ?
B2C B1C B1C 95(2) 6 9_556 ?
B1C B1C B1C 21.7(11) 6 9_556 ?
B1C B1C B1C 117.7(2) 5 9_556 ?
B2C B1C B1C 60.3(9) 2 9_556 ?
B2C B1C B1C 109.1(10) . 9_556 ?
B2C B1C B1C 59.9(2) 9_556 9_556 ?
B1C B1C B1C 68.3(11) 10_556 8_556 ?
B2C B1C B1C 94.3(11) 6 8_556 ?
B1C B1C B1C 117.7(2) 6 8_556 ?
B1C B1C B1C 21.7(11) 5 8_556 ?
B2C B1C B1C 109.3(12) 2 8_556 ?
B2C B1C B1C 60.0(2) . 8_556 ?
B2C B1C B1C 59.4(17) 9_556 8_556 ?
B1C B1C B1C 107.2(11) 9_556 8_556 ?
B1C B1C B2C 40.7(8) 10_556 11_556 ?
B2C B1C B2C 113.3(18) 6 11_556 ?
B1C B1C B2C 52.5(6) 6 11_556 ?
B1C B1C B2C 95.8(6) 5 11_556 ?
B2C B1C B2C 84.5(9) 2 11_556 ?
B2C B1C B2C 108.7(12) . 11_556 ?
B2C B1C B2C 28.0(7) 9_556 11_556 ?
B1C B1C B2C 32.3(7) 9_556 11_556 ?
B1C B1C B2C 79.3(9) 8_556 11_556 ?
B1C B1C B2C 41.1(4) 10_556 10_556 ?
B2C B1C B2C 112.6(18) 6 10_556 ?
B1C B1C B2C 95.8(6) 6 10_556 ?
B1C B1C B2C 52.2(3) 5 10_556 ?
B2C B1C B2C 108.7(12) 2 10_556 ?
B2C B1C B2C 83.8(14) . 10_556 ?
B2C B1C B2C 27.8(7) 9_556 10_556 ?
B1C B1C B2C 79.4(7) 9_556 10_556 ?
B1C B1C B2C 32.1(13) 8_556 10_556 ?
B2C B1C B2C 48.5(9) 11_556 10_556 ?
B2C B2C B2C 120.000(15) 5 6 ?
B2C B2C B1C 105(2) 5 5 ?
B2C B2C B1C 104.2(19) 6 5 ?
B2C B2C B1C 40.6(8) 5 3 ?
B2C B2C B1C 129.8(10) 6 3 ?
B1C B2C B1C 64.8(15) 5 3 ?
B2C B2C B1C 129.4(8) 5 . ?
B2C B2C B1C 39.9(16) 6 . ?
B1C B2C B1C 64.3(4) 5 . ?
B1C B2C B1C 108.0(11) 3 . ?
B2C B2C B1C 100.2(12) 5 8_556 ?
B2C B2C B1C 99.4(15) 6 8_556 ?
B1C B2C B1C 10.9(6) 5 8_556 ?
B1C B2C B1C 60.3(9) 3 8_556 ?
B1C B2C B1C 60.0(2) . 8_556 ?
B2C B2C B2C 30.000(12) 5 3 ?
B2C B2C B2C 90.000(10) 6 3 ?
B1C B2C B2C 116.6(17) 5 3 ?
B1C B2C B2C 59.5(12) 3 3 ?
B1C B2C B2C 106.9(13) . 3 ?
B1C B2C B2C 107.3(9) 8_556 3 ?
B2C B2C B2C 90.000(17) 5 2 ?
B2C B2C B2C 30.000(7) 6 2 ?
B1C B2C B2C 115.8(14) 5 2 ?
B1C B2C B2C 107.5(13) 3 2 ?
B1C B2C B2C 58.7(17) . 2 ?
B1C B2C B2C 106.8(13) 8_556 2 ?
B2C B2C B2C 60.000(13) 3 2 ?
B2C B2C B2C 60.000(15) 5 4 ?
B2C B2C B2C 60.000(4) 6 4 ?
B1C B2C B2C 120.7(12) 5 4 ?
B1C B2C B2C 83.1(13) 3 4 ?
B1C B2C B2C 82.4(15) . 4 ?
B1C B2C B2C 109.8(10) 8_556 4 ?
B2C B2C B2C 30.000(9) 3 4 ?
B2C B2C B2C 30.000(4) 2 4 ?
B2C B2C B1C 52.6(11) 5 12_556 ?
B2C B2C B1C 120.7(6) 6 12_556 ?
B1C B2C B1C 53.5(9) 5 12_556 ?
B1C B2C B1C 14.1(8) 3 12_556 ?
B1C B2C B1C 94.4(6) . 12_556 ?
B1C B2C B1C 47.5(4) 8_556 12_556 ?
B2C B2C B1C 66.1(12) 3 12_556 ?
B2C B2C B1C 103.9(9) 2 12_556 ?
B2C B2C B1C 84.5(11) 4 12_556 ?
B2C B2C B1C 120.6(8) 5 10_556 ?
B2C B2C B1C 52.1(8) 6 10_556 ?
B1C B2C B1C 53.0(8) 5 10_556 ?
B1C B2C B1C 94.4(6) 3 10_556 ?
B1C B2C B1C 14.0(7) . 10_556 ?
B1C B2C B1C 47.3(7) 8_556 10_556 ?
B2C B2C B1C 103.4(11) 3 10_556 ?
B2C B2C B1C 65.4(11) 2 10_556 ?
B2C B2C B1C 83.9(12) 4 10_556 ?
B1C B2C B1C 80.6(8) 12_556 10_556 ?
O1W O1W O1W 120.000(14) 5 6 ?
O2W O2W O2W 120.00(2) 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 1.373(12) . ?
C11 C12 1.388(9) . ?
C11 C12 1.388(9) 10 ?
C12 C13 1.381(11) . ?
C12 C1 1.516(10) . ?
C13 C14 1.397(11) . ?
C14 C13 1.397(11) 10 ?
C14 C17 1.48(2) . ?
C17 C19 1.466(16) . ?
C17 C19 1.466(16) 10 ?
C17 C19' 1.467(16) 10 ?
C17 C19' 1.467(16) . ?
C17 C18' 1.471(16) . ?
C17 C18 1.472(16) . ?
C1 C26 1.511(9) . ?
O2 C21 1.393(8) . ?
C21 C26 1.378(10) . ?
C21 C22 1.394(9) . ?
C22 C23 1.397(9) . ?
C22 C2 1.513(9) . ?
C23 C24 1.380(10) . ?
C24 C25 1.399(10) . ?
C24 C27 1.545(10) . ?
C25 C26 1.396(9) . ?
C27 C29 1.507(11) . ?
C27 C30 1.518(11) . ?
C27 C28 1.520(12) . ?
C2 C36 1.510(9) . ?
O3 C31 1.385(8) . ?
C31 C32 1.383(9) . ?
C31 C36 1.391(9) . ?
C32 C33 1.389(9) . ?
C32 C3 1.516(8) . ?
C33 C34 1.390(10) . ?
C34 C35 1.388(10) . ?
C34 C37 1.529(9) . ?
C35 C36 1.391(9) . ?
C37 C38 1.533(10) . ?
C37 C39 1.538(10) . ?
C37 C40 1.538(11) . ?
C3 C32 1.516(8) 10 ?
O4 C41 1.390(12) . ?
C41 C46 1.395(9) 10_556 ?
C41 C46 1.395(9) . ?
C44 C45 1.397(9) . ?
C44 C45 1.397(9) 10_556 ?
C44 C47 1.514(16) . ?
C45 C46 1.379(10) . ?
C46 C4 1.503(10) . ?
C47 C48 1.489(12) . ?
C47 C48 1.489(12) 10_556 ?
C47 C49 1.502(12) 10_556 ?
C47 C49 1.502(12) . ?
C47 C50 1.506(12) . ?
C47 C50 1.506(12) 10_556 ?
C4 C52 1.515(10) . ?
O5 C51 1.394(8) . ?
C51 C56 1.382(10) . ?
C51 C52 1.392(10) . ?
C52 C53 1.396(10) . ?
C53 C54 1.386(10) . ?
C54 C55 1.400(10) . ?
C54 C57 1.530(11) . ?
C55 C56 1.400(10) . ?
C56 C5 1.518(10) . ?
C57 C58 1.518(8) . ?
C57 C60 1.519(8) . ?
C57 C59' 1.519(8) . ?
C57 C60' 1.519(8) . ?
C57 C58' 1.525(8) . ?
C57 C59 1.527(8) . ?
C5 C62 1.499(10) . ?
O6 C61 1.395(9) . ?
C61 C62 1.379(11) . ?
C61 C66 1.396(10) . ?
C62 C63 1.393(10) . ?
C63 C64 1.385(11) . ?
C64 C65 1.394(11) . ?
C64 C67 1.534(11) . ?
C65 C66 1.389(11) . ?
C66 C6 1.504(9) . ?
C67 C70 1.506(15) . ?
C67 C69 1.513(14) . ?
C67 C68 1.533(14) . ?
C6 C66 1.504(9) 10_556 ?
C01 C01 1.60(2) 10 ?
C01 B15 1.672(16) . ?
C01 B16 1.685(18) . ?
C01 B13 1.725(18) . ?
C01 B14 1.730(18) . ?
B12 B13 1.71(2) . ?
B12 B14 1.735(16) . ?
B12 B14 1.735(16) 10 ?
B12 B18 1.74(2) 10 ?
B12 B18 1.74(2) . ?
B13 B11 1.725(18) 10 ?
B13 C01 1.725(18) 10 ?
B13 B14 1.743(16) 10 ?
B13 B14 1.743(16) . ?
B14 B18 1.70(2) . ?
B14 B15 1.702(16) . ?
B15 C17' 1.653(14) . ?
B15 B16 1.659(14) . ?
B15 B18 1.709(19) . ?
B16 C15' 1.659(14) 10 ?
B16 B15 1.659(14) 10 ?
B16 C17' 1.68(2) . ?
B16 C01 1.685(18) 10 ?
B16 B11 1.685(18) 10 ?
C17' B15 1.653(14) 10 ?
C17' B18 1.72(2) . ?
C17' B18 1.72(2) 10 ?
B18 B18 1.77(3) 10 ?
C02 C02 1.693(19) 10_556 ?
C02 B25 1.701(12) . ?
C02 B22 1.730(16) . ?
C02 B23 1.740(15) . ?
C02 B24 1.741(13) . ?
B22 C25' 1.691(12) 10_556 ?
B22 B25 1.691(12) 10_556 ?
B22 B25 1.691(12) . ?
B22 B21 1.730(16) 10_556 ?
B22 C02 1.730(16) 10_556 ?
B22 B26 1.77(2) . ?
B23 B21 1.740(15) 10_556 ?
B23 C02 1.740(15) 10_556 ?
B23 B24 1.749(14) 10_556 ?
B23 B24 1.749(14) . ?
B23 B28 1.77(2) . ?
B24 B25 1.736(13) . ?
B24 B28 1.752(13) . ?
B24 B27 1.770(14) . ?
B25 B26 1.698(13) . ?
B25 B27 1.726(13) . ?
B26 B25 1.698(13) 10_556 ?
B26 B27 1.738(16) . ?
B26 B27 1.738(16) 10_556 ?
B27 B27 1.77(2) 10_556 ?
B27 B28 1.776(16) . ?
B28 B24 1.752(13) 10_556 ?
B28 B27 1.776(16) 10_556 ?
C1A C6A 1.391(5) . ?
C1A C2A 1.396(5) . ?
C1A C7A 1.495(10) . ?
C2A C3A 1.395(5) . ?
C3A C4A 1.394(5) . ?
C4A C5A 1.392(5) . ?
C5A C6A 1.395(5) . ?
B1C B1C 0.63(3) 10_556 ?
B1C B2C 1.13(3) 6 ?
B1C B1C 1.581(12) 6 ?
B1C B1C 1.581(12) 5 ?
B1C B2C 1.69(4) 2 ?
B1C B2C 1.700(5) . ?
B1C B2C 1.701(5) 9_556 ?
B1C B1C 1.701(5) 9_556 ?
B1C B1C 1.701(5) 8_556 ?
B1C B2C 2.11(2) 11_556 ?
B1C B2C 2.123(16) 10_556 ?
B2C B2C 1.00(2) 5 ?
B2C B2C 1.00(2) 6 ?
B2C B1C 1.13(3) 5 ?
B2C B1C 1.69(4) 3 ?
B2C B1C 1.701(5) 8_556 ?
B2C B2C 1.74(4) 3 ?
B2C B2C 1.74(4) 2 ?
B2C B2C 2.01(4) 4 ?
B2C B1C 2.11(2) 12_556 ?
B2C B1C 2.123(16) 10_556 ?
O1W O1W 1.54(4) 5 ?
O1W O1W 1.54(4) 6 ?
O2W O2W 1.18(4) 5 ?
O2W O2W 1.18(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 -176.8(8) . . . . ?
C12 C11 C12 C13 4.9(15) 10 . . . ?
O1 C11 C12 C1 7.1(13) . . . . ?
C12 C11 C12 C1 -171.1(6) 10 . . . ?
C11 C12 C13 C14 1.3(16) . . . . ?
C1 C12 C13 C14 177.4(10) . . . . ?
C12 C13 C14 C13 -7(2) . . . 10 ?
C12 C13 C14 C17 178.2(9) . . . . ?
C13 C14 C17 C19 -32.4(12) . . . . ?
C13 C14 C17 C19 153.1(12) 10 . . . ?
C13 C14 C17 C19 -153.1(12) . . . 10 ?
C13 C14 C17 C19 32.4(12) 10 . . 10 ?
C13 C14 C17 C19' 147.5(12) . . . 10 ?
C13 C14 C17 C19' -27.0(12) 10 . . 10 ?
C13 C14 C17 C19' 27.0(12) . . . . ?
C13 C14 C17 C19' -147.5(12) 10 . . . ?
C13 C14 C17 C18' -92.7(12) . . . . ?
C13 C14 C17 C18' 92.7(12) 10 . . . ?
C13 C14 C17 C18 87.3(12) . . . . ?
C13 C14 C17 C18 -87.3(12) 10 . . . ?
C13 C12 C1 C26 88.3(9) . . . . ?
C11 C12 C1 C26 -95.7(9) . . . . ?
C26 C21 C22 C23 7.2(10) . . . . ?
O2 C21 C22 C23 -174.3(6) . . . . ?
C26 C21 C22 C2 -172.4(6) . . . . ?
O2 C21 C22 C2 6.1(9) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C2 C22 C23 C24 178.2(6) . . . . ?
C22 C23 C24 C25 -3.8(11) . . . . ?
C22 C23 C24 C27 176.1(6) . . . . ?
C23 C24 C25 C26 3.5(10) . . . . ?
C27 C24 C25 C26 -176.4(6) . . . . ?
O2 C21 C26 C25 174.1(6) . . . . ?
C22 C21 C26 C25 -7.5(10) . . . . ?
O2 C21 C26 C1 -8.1(10) . . . . ?
C22 C21 C26 C1 170.4(6) . . . . ?
C24 C25 C26 C21 2.0(10) . . . . ?
C24 C25 C26 C1 -175.9(6) . . . . ?
C12 C1 C26 C21 97.7(8) . . . . ?
C12 C1 C26 C25 -84.5(8) . . . . ?
C23 C24 C27 C29 -53.1(10) . . . . ?
C25 C24 C27 C29 126.8(8) . . . . ?
C23 C24 C27 C30 66.9(9) . . . . ?
C25 C24 C27 C30 -113.2(8) . . . . ?
C23 C24 C27 C28 -173.3(7) . . . . ?
C25 C24 C27 C28 6.6(10) . . . . ?
C21 C22 C2 C36 -97.4(8) . . . . ?
C23 C22 C2 C36 83.0(8) . . . . ?
O3 C31 C32 C33 -175.0(6) . . . . ?
C36 C31 C32 C33 6.1(10) . . . . ?
O3 C31 C32 C3 10.3(9) . . . . ?
C36 C31 C32 C3 -168.6(6) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C3 C32 C33 C34 174.9(6) . . . . ?
C32 C33 C34 C35 -5.5(10) . . . . ?
C32 C33 C34 C37 177.4(6) . . . . ?
C33 C34 C35 C36 5.0(10) . . . . ?
C37 C34 C35 C36 -177.9(6) . . . . ?
C32 C31 C36 C35 -6.5(10) . . . . ?
O3 C31 C36 C35 174.6(6) . . . . ?
C32 C31 C36 C2 173.8(6) . . . . ?
O3 C31 C36 C2 -5.1(9) . . . . ?
C34 C35 C36 C31 0.7(10) . . . . ?
C34 C35 C36 C2 -179.6(6) . . . . ?
C22 C2 C36 C31 95.4(8) . . . . ?
C22 C2 C36 C35 -84.3(8) . . . . ?
C35 C34 C37 C38 29.5(9) . . . . ?
C33 C34 C37 C38 -153.6(7) . . . . ?
C35 C34 C37 C39 149.0(7) . . . . ?
C33 C34 C37 C39 -34.0(9) . . . . ?
C35 C34 C37 C40 -91.9(8) . . . . ?
C33 C34 C37 C40 85.1(8) . . . . ?
C31 C32 C3 C32 -97.2(9) . . . 10 ?
C33 C32 C3 C32 88.2(9) . . . 10 ?
C45 C44 C45 C46 2.5(14) 10_556 . . . ?
C47 C44 C45 C46 -178.0(7) . . . . ?
C44 C45 C46 C41 0.7(12) . . . . ?
C44 C45 C46 C4 -176.1(8) . . . . ?
O4 C41 C46 C45 178.7(7) . . . . ?
C46 C41 C46 C45 -4.0(14) 10_556 . . . ?
O4 C41 C46 C4 -4.5(12) . . . . ?
C46 C41 C46 C4 172.8(6) 10_556 . . . ?
C45 C44 C47 C48 -7.3(9) . . . . ?
C45 C44 C47 C48 172.2(9) 10_556 . . . ?
C45 C44 C47 C48 -172.2(9) . . . 10_556 ?
C45 C44 C47 C48 7.3(9) 10_556 . . 10_556 ?
C45 C44 C47 C49 66.6(9) . . . 10_556 ?
C45 C44 C47 C49 -113.9(9) 10_556 . . 10_556 ?
C45 C44 C47 C49 113.9(9) . . . . ?
C45 C44 C47 C49 -66.6(9) 10_556 . . . ?
C45 C44 C47 C50 -127.7(9) . . . . ?
C45 C44 C47 C50 51.8(9) 10_556 . . . ?
C45 C44 C47 C50 -51.8(9) . . . 10_556 ?
C45 C44 C47 C50 127.7(9) 10_556 . . 10_556 ?
C45 C46 C4 C52 -91.2(9) . . . . ?
C41 C46 C4 C52 92.1(9) . . . . ?
C56 C51 C52 C53 9.0(10) . . . . ?
O5 C51 C52 C53 -174.4(6) . . . . ?
C56 C51 C52 C4 -167.1(6) . . . . ?
O5 C51 C52 C4 9.5(10) . . . . ?
C46 C4 C52 C51 -99.4(8) . . . . ?
C46 C4 C52 C53 84.7(9) . . . . ?
C51 C52 C53 C54 -2.0(10) . . . . ?
C4 C52 C53 C54 174.1(6) . . . . ?
C52 C53 C54 C55 -5.2(10) . . . . ?
C52 C53 C54 C57 -179.9(6) . . . . ?
C53 C54 C55 C56 5.9(10) . . . . ?
C57 C54 C55 C56 -179.2(6) . . . . ?
C52 C51 C56 C55 -8.3(10) . . . . ?
O5 C51 C56 C55 175.1(6) . . . . ?
C52 C51 C56 C5 170.4(7) . . . . ?
O5 C51 C56 C5 -6.2(10) . . . . ?
C54 C55 C56 C51 0.6(11) . . . . ?
C54 C55 C56 C5 -178.2(7) . . . . ?
C53 C54 C57 C58 -10.7(9) . . . . ?
C55 C54 C57 C58 174.7(8) . . . . ?
C53 C54 C57 C60 -131.6(8) . . . . ?
C55 C54 C57 C60 53.9(8) . . . . ?
C53 C54 C57 C59' 76.5(8) . . . . ?
C55 C54 C57 C59' -98.0(8) . . . . ?
C53 C54 C57 C60' -163.0(8) . . . . ?
C55 C54 C57 C60' 22.4(8) . . . . ?
C53 C54 C57 C58' -43.2(8) . . . . ?
C55 C54 C57 C58' 142.3(8) . . . . ?
C53 C54 C57 C59 108.9(8) . . . . ?
C55 C54 C57 C59 -65.6(8) . . . . ?
C51 C56 C5 C62 97.7(8) . . . . ?
C55 C56 C5 C62 -83.6(9) . . . . ?
O6 C61 C62 C63 -176.9(6) . . . . ?
C66 C61 C62 C63 7.2(11) . . . . ?
O6 C61 C62 C5 3.7(10) . . . . ?
C66 C61 C62 C5 -172.2(7) . . . . ?
C56 C5 C62 C61 -94.7(8) . . . . ?
C56 C5 C62 C63 85.8(9) . . . . ?
C61 C62 C63 C64 -2.4(11) . . . . ?
C5 C62 C63 C64 177.0(7) . . . . ?
C62 C63 C64 C65 -2.3(11) . . . . ?
C62 C63 C64 C67 176.8(7) . . . . ?
C63 C64 C65 C66 2.4(12) . . . . ?
C67 C64 C65 C66 -176.7(7) . . . . ?
C64 C65 C66 C61 2.1(11) . . . . ?
C64 C65 C66 C6 -173.8(7) . . . . ?
C62 C61 C66 C65 -7.0(11) . . . . ?
O6 C61 C66 C65 177.0(6) . . . . ?
C62 C61 C66 C6 168.8(7) . . . . ?
O6 C61 C66 C6 -7.1(11) . . . . ?
C63 C64 C67 C70 49.4(12) . . . . ?
C65 C64 C67 C70 -131.6(10) . . . . ?
C63 C64 C67 C69 -70.5(12) . . . . ?
C65 C64 C67 C69 108.5(11) . . . . ?
C63 C64 C67 C68 169.7(9) . . . . ?
C65 C64 C67 C68 -11.2(12) . . . . ?
C65 C66 C6 C66 -89.3(11) . . . 10_556 ?
C61 C66 C6 C66 95.0(11) . . . 10_556 ?
B14 B12 B13 B11 -96.9(9) . . . 10 ?
B14 B12 B13 B11 38.9(7) 10 . . 10 ?
B18 B12 B13 B11 3.3(10) 10 . . 10 ?
B18 B12 B13 B11 -61.3(8) . . . 10 ?
B14 B12 B13 C01 -96.9(9) . . . 10 ?
B14 B12 B13 C01 38.9(7) 10 . . 10 ?
B18 B12 B13 C01 3.3(10) 10 . . 10 ?
B18 B12 B13 C01 -61.3(8) . . . 10 ?
B14 B12 B13 C01 -38.9(7) . . . . ?
B14 B12 B13 C01 96.9(9) 10 . . . ?
B18 B12 B13 C01 61.3(8) 10 . . . ?
B18 B12 B13 C01 -3.3(10) . . . . ?
B14 B12 B13 B14 -135.8(12) . . . 10 ?
B18 B12 B13 B14 -35.6(8) 10 . . 10 ?
B18 B12 B13 B14 -100.2(10) . . . 10 ?
B14 B12 B13 B14 135.8(12) 10 . . . ?
B18 B12 B13 B14 100.2(10) 10 . . . ?
B18 B12 B13 B14 35.6(8) . . . . ?
C01 C01 B13 B12 -99.2(7) 10 . . . ?
B15 C01 B13 B12 2.2(10) . . . . ?
B16 C01 B13 B12 -61.4(10) . . . . ?
B14 C01 B13 B12 39.1(7) . . . . ?
C01 C01 B13 B11 0.000(1) 10 . . 10 ?
B15 C01 B13 B11 101.4(8) . . . 10 ?
B16 C01 B13 B11 37.8(11) . . . 10 ?
B14 C01 B13 B11 138.3(8) . . . 10 ?
B15 C01 B13 C01 101.4(8) . . . 10 ?
B16 C01 B13 C01 37.8(11) . . . 10 ?
B14 C01 B13 C01 138.3(8) . . . 10 ?
C01 C01 B13 B14 -36.3(6) 10 . . 10 ?
B15 C01 B13 B14 65.0(11) . . . 10 ?
B16 C01 B13 B14 1.5(13) . . . 10 ?
B14 C01 B13 B14 102.0(13) . . . 10 ?
C01 C01 B13 B14 -138.3(8) 10 . . . ?
B15 C01 B13 B14 -37.0(8) . . . . ?
B16 C01 B13 B14 -100.5(10) . . . . ?
C01 C01 B14 B18 -62.8(9) 10 . . . ?
B15 C01 B14 B18 37.1(9) . . . . ?
B16 C01 B14 B18 3.2(12) . . . . ?
B13 C01 B14 B18 -101.8(11) . . . . ?
C01 C01 B14 B15 -100.0(6) 10 . . . ?
B16 C01 B14 B15 -33.9(8) . . . . ?
B13 C01 B14 B15 -138.9(10) . . . . ?
C01 C01 B14 B12 0.8(10) 10 . . . ?
B15 C01 B14 B12 100.8(10) . . . . ?
B16 C01 B14 B12 66.9(11) . . . . ?
B13 C01 B14 B12 -38.1(10) . . . . ?
C01 C01 B14 B13 38.9(7) 10 . . . ?
B15 C01 B14 B13 138.9(10) . . . . ?
B16 C01 B14 B13 105.0(10) . . . . ?
B13 B12 B14 B18 139.6(11) . . . . ?
B14 B12 B14 B18 99.8(12) 10 . . . ?
B18 B12 B14 B18 38.1(10) 10 . . . ?
B13 B12 B14 B15 99.5(10) . . . . ?
B14 B12 B14 B15 59.7(14) 10 . . . ?
B18 B12 B14 B15 -2.0(13) 10 . . . ?
B18 B12 B14 B15 -40.1(9) . . . . ?
B13 B12 B14 C01 38.4(9) . . . . ?
B14 B12 B14 C01 -1.3(16) 10 . . . ?
B18 B12 B14 C01 -63.1(13) 10 . . . ?
B18 B12 B14 C01 -101.2(10) . . . . ?
B14 B12 B14 B13 -39.8(11) 10 . . . ?
B18 B12 B14 B13 -101.5(12) 10 . . . ?
B18 B12 B14 B13 -139.6(11) . . . . ?
B12 B13 B14 B18 -36.6(10) . . . . ?
B11 B13 B14 B18 65.1(12) 10 . . . ?
C01 B13 B14 B18 65.1(12) 10 . . . ?
C01 B13 B14 B18 99.4(10) . . . . ?
B14 B13 B14 B18 2.8(15) 10 . . . ?
B12 B13 B14 B15 -100.3(11) . . . . ?
B11 B13 B14 B15 1.5(12) 10 . . . ?
C01 B13 B14 B15 1.5(12) 10 . . . ?
C01 B13 B14 B15 35.7(8) . . . . ?
B14 B13 B14 B15 -60.9(14) 10 . . . ?
B12 B13 B14 C01 -136.0(10) . . . . ?
B11 B13 B14 C01 -34.3(8) 10 . . . ?
C01 B13 B14 C01 -34.3(8) 10 . . . ?
B14 B13 B14 C01 -96.6(11) 10 . . . ?
B11 B13 B14 B12 101.8(10) 10 . . . ?
C01 B13 B14 B12 101.8(10) 10 . . . ?
C01 B13 B14 B12 136.0(10) . . . . ?
B14 B13 B14 B12 39.4(11) 10 . . . ?
C01 C01 B15 C17' 0.9(9) 10 . . . ?
B16 C01 B15 C17' 39.6(9) . . . . ?
B13 C01 B15 C17' -65.4(11) . . . . ?
B14 C01 B15 C17' -102.6(10) . . . . ?
C01 C01 B15 B16 -38.8(6) 10 . . . ?
B13 C01 B15 B16 -105.0(9) . . . . ?
B14 C01 B15 B16 -142.3(9) . . . . ?
C01 C01 B15 B14 103.5(6) 10 . . . ?
B16 C01 B15 B14 142.3(9) . . . . ?
B13 C01 B15 B14 37.2(8) . . . . ?
C01 C01 B15 B18 66.1(9) 10 . . . ?
B16 C01 B15 B18 104.9(10) . . . . ?
B13 C01 B15 B18 -0.1(12) . . . . ?
B14 C01 B15 B18 -37.4(9) . . . . ?
B18 B14 B15 C17' -37.6(9) . . . . ?
C01 B14 B15 C17' 100.8(10) . . . . ?
B12 B14 B15 C17' 2.8(12) . . . . ?
B13 B14 B15 C17' 64.6(11) . . . . ?
B18 B14 B15 B16 -103.2(11) . . . . ?
C01 B14 B15 B16 35.2(9) . . . . ?
B12 B14 B15 B16 -62.9(12) . . . . ?
B13 B14 B15 B16 -1.1(13) . . . . ?
B18 B14 B15 C01 -138.4(10) . . . . ?
B12 B14 B15 C01 -98.1(10) . . . . ?
B13 B14 B15 C01 -36.3(9) . . . . ?
C01 B14 B15 B18 138.4(10) . . . . ?
B12 B14 B15 B18 40.4(10) . . . . ?
B13 B14 B15 B18 102.1(11) . . . . ?
C17' B15 B16 C15' -37.9(10) . . . 10 ?
C01 B15 B16 C15' 98.3(11) . . . 10 ?
B14 B15 B16 C15' 62.7(13) . . . 10 ?
B18 B15 B16 C15' -2.2(15) . . . 10 ?
C17' B15 B16 B15 -37.9(10) . . . 10 ?
C01 B15 B16 B15 98.3(11) . . . 10 ?
B14 B15 B16 B15 62.7(13) . . . 10 ?
B18 B15 B16 B15 -2.2(15) . . . 10 ?
C01 B15 B16 C17' 136.1(10) . . . . ?
B14 B15 B16 C17' 100.6(11) . . . . ?
B18 B15 B16 C17' 35.7(10) . . . . ?
C17' B15 B16 C01 -136.1(10) . . . . ?
B14 B15 B16 C01 -35.6(9) . . . . ?
B18 B15 B16 C01 -100.5(10) . . . . ?
C17' B15 B16 C01 -100.4(10) . . . 10 ?
C01 B15 B16 C01 35.7(8) . . . 10 ?
B14 B15 B16 C01 0.2(12) . . . 10 ?
B18 B15 B16 C01 -64.7(12) . . . 10 ?
C17' B15 B16 B11 -100.4(10) . . . 10 ?
C01 B15 B16 B11 35.7(8) . . . 10 ?
B14 B15 B16 B11 0.2(12) . . . 10 ?
B18 B15 B16 B11 -64.7(12) . . . 10 ?
C01 C01 B16 C15' 37.3(6) 10 . . 10 ?
B15 C01 B16 C15' -100.2(12) . . . 10 ?
B13 C01 B16 C15' -0.8(13) . . . 10 ?
B14 C01 B16 C15' -66.1(11) . . . 10 ?
C01 C01 B16 B15 37.3(6) 10 . . 10 ?
B15 C01 B16 B15 -100.2(12) . . . 10 ?
B13 C01 B16 B15 -0.8(13) . . . 10 ?
B14 C01 B16 B15 -66.1(11) . . . 10 ?
C01 C01 B16 B15 137.5(7) 10 . . . ?
B13 C01 B16 B15 99.4(10) . . . . ?
B14 C01 B16 B15 34.2(8) . . . . ?
C01 C01 B16 C17' 99.1(6) 10 . . . ?
B15 C01 B16 C17' -38.4(7) . . . . ?
B13 C01 B16 C17' 61.0(10) . . . . ?
B14 C01 B16 C17' -4.2(10) . . . . ?
B15 C01 B16 C01 -137.5(7) . . . 10 ?
B13 C01 B16 C01 -38.1(11) . . . 10 ?
B14 C01 B16 C01 -103.3(8) . . . 10 ?
C01 C01 B16 B11 0.000(2) 10 . . 10 ?
B15 C01 B16 B11 -137.5(7) . . . 10 ?
B13 C01 B16 B11 -38.1(11) . . . 10 ?
B14 C01 B16 B11 -103.3(8) . . . 10 ?
B16 B15 C17' B15 38.2(10) . . . 10 ?
C01 B15 C17' B15 -1.4(14) . . . 10 ?
B14 B15 C17' B15 -66.9(13) . . . 10 ?
B18 B15 C17' B15 -103.8(12) . . . 10 ?
C01 B15 C17' B16 -39.5(9) . . . . ?
B14 B15 C17' B16 -105.1(10) . . . . ?
B18 B15 C17' B16 -142.0(11) . . . . ?
B16 B15 C17' B18 142.0(11) . . . . ?
C01 B15 C17' B18 102.4(10) . . . . ?
B14 B15 C17' B18 36.8(9) . . . . ?
B16 B15 C17' B18 102.6(11) . . . 10 ?
C01 B15 C17' B18 63.1(12) . . . 10 ?
B14 B15 C17' B18 -2.5(13) . . . 10 ?
B18 B15 C17' B18 -39.3(10) . . . 10 ?
C15' B16 C17' B15 136.7(12) 10 . . . ?
B15 B16 C17' B15 136.7(12) 10 . . . ?
C01 B16 C17' B15 38.7(7) . . . . ?
C01 B16 C17' B15 98.0(9) 10 . . . ?
B11 B16 C17' B15 98.0(9) 10 . . . ?
C15' B16 C17' B15 0.000(3) 10 . . 10 ?
B15 B16 C17' B15 -136.7(12) . . . 10 ?
C01 B16 C17' B15 -98.0(9) . . . 10 ?
C01 B16 C17' B15 -38.7(7) 10 . . 10 ?
B11 B16 C17' B15 -38.7(7) 10 . . 10 ?
C15' B16 C17' B18 101.6(10) 10 . . . ?
B15 B16 C17' B18 101.6(10) 10 . . . ?
B15 B16 C17' B18 -35.1(9) . . . . ?
C01 B16 C17' B18 3.6(10) . . . . ?
C01 B16 C17' B18 62.9(8) 10 . . . ?
B11 B16 C17' B18 62.9(8) 10 . . . ?
C15' B16 C17' B18 35.1(9) 10 . . 10 ?
B15 B16 C17' B18 35.1(9) 10 . . 10 ?
B15 B16 C17' B18 -101.6(10) . . . 10 ?
C01 B16 C17' B18 -62.9(8) . . . 10 ?
C01 B16 C17' B18 -3.6(10) 10 . . 10 ?
B11 B16 C17' B18 -3.6(10) 10 . . 10 ?
C01 B14 B18 B15 -36.2(9) . . . . ?
B12 B14 B18 B15 -134.9(10) . . . . ?
B13 B14 B18 B15 -99.1(10) . . . . ?
B15 B14 B18 C17' 35.3(8) . . . . ?
C01 B14 B18 C17' -0.9(13) . . . . ?
B12 B14 B18 C17' -99.6(11) . . . . ?
B13 B14 B18 C17' -63.8(12) . . . . ?
B15 B14 B18 B12 134.9(10) . . . . ?
C01 B14 B18 B12 98.7(10) . . . . ?
B13 B14 B18 B12 35.8(10) . . . . ?
B15 B14 B18 B18 97.4(6) . . . 10 ?
C01 B14 B18 B18 61.2(8) . . . 10 ?
B12 B14 B18 B18 -37.5(7) . . . 10 ?
B13 B14 B18 B18 -1.7(10) . . . 10 ?
C17' B15 B18 B14 139.1(10) . . . . ?
B16 B15 B18 B14 103.6(11) . . . . ?
C01 B15 B18 B14 38.2(9) . . . . ?
B16 B15 B18 C17' -35.5(10) . . . . ?
C01 B15 B18 C17' -100.8(10) . . . . ?
B14 B15 B18 C17' -139.1(10) . . . . ?
C17' B15 B18 B12 98.9(10) . . . . ?
B16 B15 B18 B12 63.4(12) . . . . ?
C01 B15 B18 B12 -1.9(12) . . . . ?
B14 B15 B18 B12 -40.1(8) . . . . ?
C17' B15 B18 B18 36.9(6) . . . 10 ?
B16 B15 B18 B18 1.4(10) . . . 10 ?
C01 B15 B18 B18 -64.0(8) . . . 10 ?
B14 B15 B18 B18 -102.2(7) . . . 10 ?
B15 C17' B18 B14 -36.3(9) . . . . ?
B15 C17' B18 B14 62.3(13) 10 . . . ?
B16 C17' B18 B14 -1.7(12) . . . . ?
B18 C17' B18 B14 101.2(10) 10 . . . ?
B15 C17' B18 B15 98.6(12) 10 . . . ?
B16 C17' B18 B15 34.6(8) . . . . ?
B18 C17' B18 B15 137.5(8) 10 . . . ?
B15 C17' B18 B12 -99.7(11) . . . . ?
B15 C17' B18 B12 -1.1(14) 10 . . . ?
B16 C17' B18 B12 -65.2(12) . . . . ?
B18 C17' B18 B12 37.7(13) 10 . . . ?
B15 C17' B18 B18 -137.5(8) . . . 10 ?
B15 C17' B18 B18 -38.9(6) 10 . . 10 ?
B16 C17' B18 B18 -102.9(8) . . . 10 ?
B13 B12 B18 B14 -36.5(8) . . . . ?
B14 B12 B18 B14 -100.7(13) 10 . . . ?
B18 B12 B18 B14 -137.7(8) 10 . . . ?
B13 B12 B18 B15 3.2(11) . . . . ?
B14 B12 B18 B15 39.8(9) . . . . ?
B14 B12 B18 B15 -61.0(13) 10 . . . ?
B18 B12 B18 B15 -97.9(9) 10 . . . ?
B13 B12 B18 C17' 63.6(11) . . . . ?
B14 B12 B18 C17' 100.2(11) . . . . ?
B14 B12 B18 C17' -0.6(14) 10 . . . ?
B18 B12 B18 C17' -37.5(13) 10 . . . ?
B13 B12 B18 B18 101.2(8) . . . 10 ?
B14 B12 B18 B18 137.7(8) . . . 10 ?
B14 B12 B18 B18 37.0(6) 10 . . 10 ?
C02 C02 B22 C25' -38.5(4) 10_556 . . 10_556 ?
B25 C02 B22 C25' 97.5(9) . . . 10_556 ?
B23 C02 B22 C25' -2.0(10) . . . 10_556 ?
B24 C02 B22 C25' 62.7(9) . . . 10_556 ?
C02 C02 B22 B25 -38.5(4) 10_556 . . 10_556 ?
B25 C02 B22 B25 97.5(9) . . . 10_556 ?
B23 C02 B22 B25 -2.0(10) . . . 10_556 ?
B24 C02 B22 B25 62.7(9) . . . 10_556 ?
C02 C02 B22 B25 -135.9(6) 10_556 . . . ?
B23 C02 B22 B25 -99.4(8) . . . . ?
B24 C02 B22 B25 -34.8(7) . . . . ?
C02 C02 B22 B21 0.000(1) 10_556 . . 10_556 ?
B25 C02 B22 B21 135.9(6) . . . 10_556 ?
B23 C02 B22 B21 36.5(8) . . . 10_556 ?
B24 C02 B22 B21 101.2(6) . . . 10_556 ?
B25 C02 B22 C02 135.9(6) . . . 10_556 ?
B23 C02 B22 C02 36.5(8) . . . 10_556 ?
B24 C02 B22 C02 101.2(6) . . . 10_556 ?
C02 C02 B22 B26 -99.9(6) 10_556 . . . ?
B25 C02 B22 B26 36.1(6) . . . . ?
B23 C02 B22 B26 -63.3(8) . . . . ?
B24 C02 B22 B26 1.3(8) . . . . ?
C02 C02 B23 B21 0.000(5) 10_556 . . 10_556 ?
B25 C02 B23 B21 -99.3(6) . . . 10_556 ?
B22 C02 B23 B21 -36.5(8) . . . 10_556 ?
B24 C02 B23 B21 -137.9(6) . . . 10_556 ?
B25 C02 B23 C02 -99.3(6) . . . 10_556 ?
B22 C02 B23 C02 -36.5(8) . . . 10_556 ?
B24 C02 B23 C02 -137.9(6) . . . 10_556 ?
C02 C02 B23 B24 37.1(5) 10_556 . . 10_556 ?
B25 C02 B23 B24 -62.2(8) . . . 10_556 ?
B22 C02 B23 B24 0.7(10) . . . 10_556 ?
B24 C02 B23 B24 -100.8(10) . . . 10_556 ?
C02 C02 B23 B24 137.9(6) 10_556 . . . ?
B25 C02 B23 B24 38.6(6) . . . . ?
B22 C02 B23 B24 101.5(8) . . . . ?
C02 C02 B23 B28 99.8(6) 10_556 . . . ?
B25 C02 B23 B28 0.5(8) . . . . ?
B22 C02 B23 B28 63.4(8) . . . . ?
B24 C02 B23 B28 -38.1(6) . . . . ?
C02 C02 B24 B25 98.9(5) 10_556 . . . ?
B22 C02 B24 B25 34.2(6) . . . . ?
B23 C02 B24 B25 137.1(7) . . . . ?
C02 C02 B24 B23 -38.2(5) 10_556 . . . ?
B25 C02 B24 B23 -137.1(7) . . . . ?
B22 C02 B24 B23 -102.9(8) . . . . ?
C02 C02 B24 B28 0.4(8) 10_556 . . . ?
B25 C02 B24 B28 -98.4(8) . . . . ?
B22 C02 B24 B28 -64.3(9) . . . . ?
B23 C02 B24 B28 38.6(8) . . . . ?
C02 C02 B24 B27 64.3(7) 10_556 . . . ?
B25 C02 B24 B27 -34.6(6) . . . . ?
B22 C02 B24 B27 -0.4(9) . . . . ?
B23 C02 B24 B27 102.4(8) . . . . ?
C02 B23 B24 B25 -37.2(6) . . . . ?
B21 B23 B24 B25 -0.8(9) 10_556 . . . ?
C02 B23 B24 B25 -0.8(9) 10_556 . . . ?
B24 B23 B24 B25 62.0(10) 10_556 . . . ?
B28 B23 B24 B25 99.7(8) . . . . ?
B21 B23 B24 C02 36.4(6) 10_556 . . . ?
C02 B23 B24 C02 36.4(6) 10_556 . . . ?
B24 B23 B24 C02 99.2(9) 10_556 . . . ?
B28 B23 B24 C02 136.9(8) . . . . ?
C02 B23 B24 B28 -136.9(8) . . . . ?
B21 B23 B24 B28 -100.5(8) 10_556 . . . ?
C02 B23 B24 B28 -100.5(8) 10_556 . . . ?
B24 B23 B24 B28 -37.7(9) 10_556 . . . ?
C02 B23 B24 B27 -99.4(7) . . . . ?
B21 B23 B24 B27 -63.0(9) 10_556 . . . ?
C02 B23 B24 B27 -63.0(9) 10_556 . . . ?
B24 B23 B24 B27 -0.1(12) 10_556 . . . ?
B28 B23 B24 B27 37.6(8) . . . . ?
C25' B22 B25 B26 38.9(9) 10_556 . . . ?
B25 B22 B25 B26 38.9(9) 10_556 . . . ?
B21 B22 B25 B26 100.8(8) 10_556 . . . ?
C02 B22 B25 B26 100.8(8) 10_556 . . . ?
C02 B22 B25 B26 138.8(8) . . . . ?
C25' B22 B25 C02 -99.8(9) 10_556 . . . ?
B25 B22 B25 C02 -99.8(9) 10_556 . . . ?
B21 B22 B25 C02 -38.0(7) 10_556 . . . ?
C02 B22 B25 C02 -38.0(7) 10_556 . . . ?
B26 B22 B25 C02 -138.8(8) . . . . ?
C25' B22 B25 B27 2.7(13) 10_556 . . . ?
B25 B22 B25 B27 2.7(13) 10_556 . . . ?
B21 B22 B25 B27 64.5(10) 10_556 . . . ?
C02 B22 B25 B27 64.5(10) 10_556 . . . ?
C02 B22 B25 B27 102.5(8) . . . . ?
B26 B22 B25 B27 -36.2(8) . . . . ?
C25' B22 B25 B24 -64.4(11) 10_556 . . . ?
B25 B22 B25 B24 -64.4(11) 10_556 . . . ?
B21 B22 B25 B24 -2.5(10) 10_556 . . . ?
C02 B22 B25 B24 -2.5(10) 10_556 . . . ?
C02 B22 B25 B24 35.5(7) . . . . ?
B26 B22 B25 B24 -103.3(9) . . . . ?
C02 C02 B25 B22 39.3(5) 10_556 . . . ?
B23 C02 B25 B22 103.4(7) . . . . ?
B24 C02 B25 B22 141.9(7) . . . . ?
C02 C02 B25 B26 0.1(8) 10_556 . . . ?
B22 C02 B25 B26 -39.2(8) . . . . ?
B23 C02 B25 B26 64.2(9) . . . . ?
B24 C02 B25 B26 102.7(9) . . . . ?
C02 C02 B25 B27 -66.0(6) 10_556 . . . ?
B22 C02 B25 B27 -105.3(8) . . . . ?
B23 C02 B25 B27 -1.9(9) . . . . ?
B24 C02 B25 B27 36.6(7) . . . . ?
C02 C02 B25 B24 -102.6(5) 10_556 . . . ?
B22 C02 B25 B24 -141.9(7) . . . . ?
B23 C02 B25 B24 -38.5(6) . . . . ?
C02 B24 B25 B22 -35.7(7) . . . . ?
B23 B24 B25 B22 2.1(10) . . . . ?
B28 B24 B25 B22 65.5(9) . . . . ?
B27 B24 B25 B22 105.1(8) . . . . ?
C02 B24 B25 B26 -103.8(8) . . . . ?
B23 B24 B25 B26 -66.0(9) . . . . ?
B28 B24 B25 B26 -2.7(10) . . . . ?
B27 B24 B25 B26 36.9(7) . . . . ?
B23 B24 B25 C02 37.8(7) . . . . ?
B28 B24 B25 C02 101.2(8) . . . . ?
B27 B24 B25 C02 140.7(7) . . . . ?
C02 B24 B25 B27 -140.7(7) . . . . ?
B23 B24 B25 B27 -102.9(8) . . . . ?
B28 B24 B25 B27 -39.6(7) . . . . ?
B22 B25 B26 B25 -38.6(9) . . . 10_556 ?
C02 B25 B26 B25 -0.1(12) . . . 10_556 ?
B27 B25 B26 B25 102.9(9) . . . 10_556 ?
B24 B25 B26 B25 65.7(10) . . . 10_556 ?
B22 B25 B26 B27 -141.5(8) . . . . ?
C02 B25 B26 B27 -103.0(8) . . . . ?
B24 B25 B26 B27 -37.1(7) . . . . ?
B22 B25 B26 B27 -101.3(9) . . . 10_556 ?
C02 B25 B26 B27 -62.8(10) . . . 10_556 ?
B27 B25 B26 B27 40.1(7) . . . 10_556 ?
B24 B25 B26 B27 3.0(10) . . . 10_556 ?
C02 B25 B26 B22 38.5(8) . . . . ?
B27 B25 B26 B22 141.5(8) . . . . ?
B24 B25 B26 B22 104.4(9) . . . . ?
C25' B22 B26 B25 0.000(3) 10_556 . . 10_556 ?
B25 B22 B26 B25 134.5(10) . . . 10_556 ?
B21 B22 B26 B25 36.5(6) 10_556 . . 10_556 ?
C02 B22 B26 B25 36.5(6) 10_556 . . 10_556 ?
C02 B22 B26 B25 98.0(8) . . . 10_556 ?
C25' B22 B26 B25 -134.5(10) 10_556 . . . ?
B25 B22 B26 B25 -134.5(10) 10_556 . . . ?
B21 B22 B26 B25 -98.0(8) 10_556 . . . ?
C02 B22 B26 B25 -98.0(8) 10_556 . . . ?
C02 B22 B26 B25 -36.5(6) . . . . ?
C25' B22 B26 B27 -99.7(8) 10_556 . . . ?
B25 B22 B26 B27 -99.7(8) 10_556 . . . ?
B25 B22 B26 B27 34.8(6) . . . . ?
B21 B22 B26 B27 -63.2(6) 10_556 . . . ?
C02 B22 B26 B27 -63.2(6) 10_556 . . . ?
C02 B22 B26 B27 -1.7(8) . . . . ?
C25' B22 B26 B27 -34.8(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 -34.8(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 99.7(8) . . . 10_556 ?
B21 B22 B26 B27 1.7(8) 10_556 . . 10_556 ?
C02 B22 B26 B27 1.7(8) 10_556 . . 10_556 ?
C02 B22 B26 B27 63.2(6) . . . 10_556 ?
B22 B25 B27 B26 37.0(9) . . . . ?
C02 B25 B27 B26 103.8(8) . . . . ?
B24 B25 B27 B26 140.1(8) . . . . ?
B22 B25 B27 B27 -1.7(8) . . . 10_556 ?
B26 B25 B27 B27 -38.7(5) . . . 10_556 ?
C02 B25 B27 B27 65.0(6) . . . 10_556 ?
B24 B25 B27 B27 101.4(5) . . . 10_556 ?
B22 B25 B27 B24 -103.1(9) . . . . ?
B26 B25 B27 B24 -140.1(8) . . . . ?
C02 B25 B27 B24 -36.4(7) . . . . ?
B22 B25 B27 B28 -64.3(10) . . . . ?
B26 B25 B27 B28 -101.3(8) . . . . ?
C02 B25 B27 B28 2.4(9) . . . . ?
B24 B25 B27 B28 38.8(6) . . . . ?
B25 B26 B27 B25 -95.7(10) 10_556 . . . ?
B27 B26 B27 B25 -135.4(6) 10_556 . . . ?
B22 B26 B27 B25 -34.0(6) . . . . ?
B25 B26 B27 B27 39.8(5) 10_556 . . 10_556 ?
B25 B26 B27 B27 135.4(6) . . . 10_556 ?
B22 B26 B27 B27 101.5(7) . . . 10_556 ?
B25 B26 B27 B24 -60.3(9) 10_556 . . . ?
B25 B26 B27 B24 35.4(7) . . . . ?
B27 B26 B27 B24 -100.0(7) 10_556 . . . ?
B22 B26 B27 B24 1.4(9) . . . . ?
B25 B26 B27 B28 2.1(10) 10_556 . . . ?
B25 B26 B27 B28 97.8(7) . . . . ?
B27 B26 B27 B28 -37.6(9) 10_556 . . . ?
B22 B26 B27 B28 63.8(8) . . . . ?
C02 B24 B27 B25 34.5(6) . . . . ?
B23 B24 B27 B25 97.7(8) . . . . ?
B28 B24 B27 B25 135.3(7) . . . . ?
B25 B24 B27 B26 -35.1(6) . . . . ?
C02 B24 B27 B26 -0.6(9) . . . . ?
B23 B24 B27 B26 62.7(9) . . . . ?
B28 B24 B27 B26 100.3(8) . . . . ?
B25 B24 B27 B27 -97.7(5) . . . 10_556 ?
C02 B24 B27 B27 -63.2(6) . . . 10_556 ?
B23 B24 B27 B27 0.1(7) . . . 10_556 ?
B28 B24 B27 B27 37.7(5) . . . 10_556 ?
B25 B24 B27 B28 -135.3(7) . . . . ?
C02 B24 B27 B28 -100.9(8) . . . . ?
B23 B24 B27 B28 -37.6(8) . . . . ?
B25 B24 B28 B24 -62.2(11) . . . 10_556 ?
C02 B24 B28 B24 -0.7(13) . . . 10_556 ?
B23 B24 B28 B24 37.6(9) . . . 10_556 ?
B27 B24 B28 B24 -101.0(9) . . . 10_556 ?
B25 B24 B28 B23 -99.8(8) . . . . ?
C02 B24 B28 B23 -38.3(8) . . . . ?
B27 B24 B28 B23 -138.6(8) . . . . ?
B25 B24 B28 B27 38.8(6) . . . . ?
C02 B24 B28 B27 100.3(8) . . . . ?
B23 B24 B28 B27 138.6(8) . . . . ?
B25 B24 B28 B27 1.3(10) . . . 10_556 ?
C02 B24 B28 B27 62.7(9) . . . 10_556 ?
B23 B24 B28 B27 101.0(9) . . . 10_556 ?
B27 B24 B28 B27 -37.6(7) . . . 10_556 ?
C02 B23 B28 B24 38.2(6) . . . . ?
B21 B23 B28 B24 99.3(8) 10_556 . . . ?
C02 B23 B28 B24 99.3(8) 10_556 . . . ?
B24 B23 B28 B24 137.5(10) 10_556 . . . ?
C02 B23 B28 B24 -99.3(8) . . . 10_556 ?
B21 B23 B28 B24 -38.2(6) 10_556 . . 10_556 ?
C02 B23 B28 B24 -38.2(6) 10_556 . . 10_556 ?
B24 B23 B28 B24 -137.5(10) . . . 10_556 ?
C02 B23 B28 B27 1.0(7) . . . . ?
B21 B23 B28 B27 62.2(6) 10_556 . . . ?
C02 B23 B28 B27 62.2(6) 10_556 . . . ?
B24 B23 B28 B27 100.3(8) 10_556 . . . ?
B24 B23 B28 B27 -37.2(6) . . . . ?
C02 B23 B28 B27 -62.2(6) . . . 10_556 ?
B21 B23 B28 B27 -1.0(7) 10_556 . . 10_556 ?
C02 B23 B28 B27 -1.0(7) 10_556 . . 10_556 ?
B24 B23 B28 B27 37.2(6) 10_556 . . 10_556 ?
B24 B23 B28 B27 -100.3(8) . . . 10_556 ?
B25 B27 B28 B24 -39.0(6) . . . . ?
B26 B27 B28 B24 -100.4(8) . . . . ?
B27 B27 B28 B24 -137.7(6) 10_556 . . . ?
B25 B27 B28 B24 60.9(9) . . . 10_556 ?
B26 B27 B28 B24 -0.5(10) . . . 10_556 ?
B27 B27 B28 B24 -37.8(5) 10_556 . . 10_556 ?
B24 B27 B28 B24 99.9(10) . . . 10_556 ?
B25 B27 B28 B23 -2.1(8) . . . . ?
B26 B27 B28 B23 -63.5(8) . . . . ?
B27 B27 B28 B23 -100.8(6) 10_556 . . . ?
B24 B27 B28 B23 36.9(6) . . . . ?
B25 B27 B28 B27 98.8(6) . . . 10_556 ?
B26 B27 B28 B27 37.3(8) . . . 10_556 ?
B24 B27 B28 B27 137.7(6) . . . 10_556 ?
C6A C1A C2A C3A 0.0(3) . . . . ?
C7A C1A C2A C3A 179.9(3) . . . . ?
C1A C2A C3A C4A 0.0(3) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C3A C4A C5A C6A 0.1(9) . . . . ?
C2A C1A C6A C5A 0.1(6) . . . . ?
C7A C1A C6A C5A -179.9(5) . . . . ?
C4A C5A C6A C1A -0.1(9) . . . . ?
B1C B1C B2C B2C -55(2) 10_556 . . 5 ?
B2C B1C B2C B2C 91.5(9) 6 . . 5 ?
B1C B1C B2C B2C 40(2) 6 . . 5 ?
B1C B1C B2C B2C -89(3) 5 . . 5 ?
B2C B1C B2C B2C 60.0(15) 2 . . 5 ?
B2C B1C B2C B2C -42(3) 9_556 . . 5 ?
B1C B1C B2C B2C 21(3) 9_556 . . 5 ?
B1C B1C B2C B2C -78(2) 8_556 . . 5 ?
B2C B1C B2C B2C -13(3) 11_556 . . 5 ?
B2C B1C B2C B2C -55(2) 10_556 . . 5 ?
B1C B1C B2C B2C -147(2) 10_556 . . 6 ?
B1C B1C B2C B2C -51.5(18) 6 . . 6 ?
B1C B1C B2C B2C 179(2) 5 . . 6 ?
B2C B1C B2C B2C -31.5(10) 2 . . 6 ?
B2C B1C B2C B2C -134(3) 9_556 . . 6 ?
B1C B1C B2C B2C -70(3) 9_556 . . 6 ?
B1C B1C B2C B2C -169.4(14) 8_556 . . 6 ?
B2C B1C B2C B2C -104(2) 11_556 . . 6 ?
B2C B1C B2C B2C -147(2) 10_556 . . 6 ?
B1C B1C B2C B1C 34.1(15) 10_556 . . 5 ?
B2C B1C B2C B1C -179(2) 6 . . 5 ?
B1C B1C B2C B1C 129.2(10) 6 . . 5 ?
B2C B1C B2C B1C 149.2(15) 2 . . 5 ?
B2C B1C B2C B1C 46.8(16) 9_556 . . 5 ?
B1C B1C B2C B1C 110.6(13) 9_556 . . 5 ?
B1C B1C B2C B1C 11.3(9) 8_556 . . 5 ?
B2C B1C B2C B1C 76.4(8) 11_556 . . 5 ?
B2C B1C B2C B1C 34.1(15) 10_556 . . 5 ?
B1C B1C B2C B1C -15.2(17) 10_556 . . 3 ?
B2C B1C B2C B1C 131.4(12) 6 . . 3 ?
B1C B1C B2C B1C 79.9(12) 6 . . 3 ?
B1C B1C B2C B1C -49.3(11) 5 . . 3 ?
B2C B1C B2C B1C 99.9(10) 2 . . 3 ?
B2C B1C B2C B1C -2(2) 9_556 . . 3 ?
B1C B1C B2C B1C 61(2) 9_556 . . 3 ?
B1C B1C B2C B1C -38.0(6) 8_556 . . 3 ?
B2C B1C B2C B1C 27.1(16) 11_556 . . 3 ?
B2C B1C B2C B1C -15.2(17) 10_556 . . 3 ?
B1C B1C B2C B1C 22.8(11) 10_556 . . 8_556 ?
B2C B1C B2C B1C 169.4(13) 6 . . 8_556 ?
B1C B1C B2C B1C 117.9(6) 6 . . 8_556 ?
B1C B1C B2C B1C -11.3(9) 5 . . 8_556 ?
B2C B1C B2C B1C 137.9(6) 2 . . 8_556 ?
B2C B1C B2C B1C 35.5(18) 9_556 . . 8_556 ?
B1C B1C B2C B1C 99.3(17) 9_556 . . 8_556 ?
B2C B1C B2C B1C 65.1(11) 11_556 . . 8_556 ?
B2C B1C B2C B1C 22.8(11) 10_556 . . 8_556 ?
B1C B1C B2C B2C -77.8(14) 10_556 . . 3 ?
B2C B1C B2C B2C 68.7(8) 6 . . 3 ?
B1C B1C B2C B2C 17.3(14) 6 . . 3 ?
B1C B1C B2C B2C -112(2) 5 . . 3 ?
B2C B1C B2C B2C 37.3(7) 2 . . 3 ?
B2C B1C B2C B2C -65(2) 9_556 . . 3 ?
B1C B1C B2C B2C -1(3) 9_556 . . 3 ?
B1C B1C B2C B2C -100.6(12) 8_556 . . 3 ?
B2C B1C B2C B2C -36(2) 11_556 . . 3 ?
B2C B1C B2C B2C -77.8(14) 10_556 . . 3 ?
B1C B1C B2C B2C -115.1(10) 10_556 . . 2 ?
B2C B1C B2C B2C 31.5(10) 6 . . 2 ?
B1C B1C B2C B2C -20.0(8) 6 . . 2 ?
B1C B1C B2C B2C -149.2(15) 5 . . 2 ?
B2C B1C B2C B2C -102.4(19) 9_556 . . 2 ?
B1C B1C B2C B2C -39(2) 9_556 . . 2 ?
B1C B1C B2C B2C -137.9(6) 8_556 . . 2 ?
B2C B1C B2C B2C -72.8(15) 11_556 . . 2 ?
B2C B1C B2C B2C -115.1(10) 10_556 . . 2 ?
B1C B1C B2C B2C -95.4(9) 10_556 . . 4 ?
B2C B1C B2C B2C 51.2(11) 6 . . 4 ?
B1C B1C B2C B2C -0.3(9) 6 . . 4 ?
B1C B1C B2C B2C -129.5(17) 5 . . 4 ?
B2C B1C B2C B2C 19.7(2) 2 . . 4 ?
B2C B1C B2C B2C -83(2) 9_556 . . 4 ?
B1C B1C B2C B2C -19(2) 9_556 . . 4 ?
B1C B1C B2C B2C -118.2(8) 8_556 . . 4 ?
B2C B1C B2C B2C -53.1(16) 11_556 . . 4 ?
B2C B1C B2C B2C -95.4(9) 10_556 . . 4 ?
B1C B1C B2C B1C -11.5(12) 10_556 . . 12_556 ?
B2C B1C B2C B1C 135.1(15) 6 . . 12_556 ?
B1C B1C B2C B1C 83.6(7) 6 . . 12_556 ?
B1C B1C B2C B1C -45.6(8) 5 . . 12_556 ?
B2C B1C B2C B1C 103.6(8) 2 . . 12_556 ?
B2C B1C B2C B1C 1.2(18) 9_556 . . 12_556 ?
B1C B1C B2C B1C 65.0(16) 9_556 . . 12_556 ?
B1C B1C B2C B1C -34.3(2) 8_556 . . 12_556 ?
B2C B1C B2C B1C 30.8(10) 11_556 . . 12_556 ?
B2C B1C B2C B1C -11.5(12) 10_556 . . 12_556 ?
B2C B1C B2C B1C 147(2) 6 . . 10_556 ?
B1C B1C B2C B1C 95.1(6) 6 . . 10_556 ?
B1C B1C B2C B1C -34.1(15) 5 . . 10_556 ?
B2C B1C B2C B1C 115.1(10) 2 . . 10_556 ?
B2C B1C B2C B1C 12.7(11) 9_556 . . 10_556 ?
B1C B1C B2C B1C 76.5(13) 9_556 . . 10_556 ?
B1C B1C B2C B1C -22.8(11) 8_556 . . 10_556 ?
B2C B1C B2C B1C 42.3(10) 11_556 . . 10_556 ?
B2C B1C B2C B1C 0.000(13) 10_556 . . 10_556 ?
