#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007842.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_7007842
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, H2 O, 0.083(C2 H12 B10, CH2 Cl2)'
_chemical_formula_sum            'C57.25 H85.17 B10.83 Cl0.17 O6'
_chemical_formula_weight         992.44
_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                   35.564(3)
_cell_length_b                   35.564
_cell_length_c                   17.908(2)
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.29
_cell_volume                     19615(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.2222
_diffrn_reflns_av_sigmaI/netI    0.1817
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             6404
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11821
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2801
_refine_ls_R_factor_gt           0.1080
_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)+(0.1500P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.3985
_reflns_number_gt                4088
_reflns_number_total             11821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611399k.txt
_cod_data_source_block           tc012
_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_cell_volume        19615(2)
_cod_original_sg_symbol_H-M      P6/m
_cod_database_code               7007842
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 -0.0026(2) 0.4188(2) 0.0000 0.0597(18) Uani 1 2 d S . .
H1 H 0.0085 0.4353 -0.0369 0.090 Uiso 0.25 1 calc PR A 1
H1' H 0.0059 0.4333 0.0396 0.090 Uiso 0.25 1 d PR A 2
C11 C 0.0100(3) 0.3875(3) 0.0000 0.054(3) Uani 1 2 d S . .
C12 C 0.0157(2) 0.3719(2) 0.0673(4) 0.0550(18) Uani 1 1 d . . .
C13 C 0.0304(3) 0.3422(2) 0.0655(4) 0.070(2) Uani 1 1 d . . .
H13 H 0.0340 0.3311 0.1114 0.085 Uiso 1 1 calc R . .
C14 C 0.0400(4) 0.3282(4) 0.0000 0.082(4) Uani 1 2 d SD . .
C17 C 0.0599(4) 0.2988(4) 0.0000 0.107(5) Uani 1 2 d SD . .
C18 C 0.0260(7) 0.2519(5) 0.0000 0.152(6) Uiso 0.50 2 d SPD B 1
H18A H 0.0398 0.2341 0.0000 0.228 Uiso 0.50 2 d SP C 1
H18B H 0.0077 0.2454 -0.0447 0.228 Uiso 0.50 1 d P D 1
C19 C 0.0876(5) 0.3057(6) 0.0667(7) 0.152(6) Uiso 0.50 1 d PD B 1
H19A H 0.0989 0.2856 0.0650 0.228 Uiso 0.50 1 calc PR B 1
H19B H 0.0702 0.3004 0.1121 0.228 Uiso 0.50 1 calc PR B 1
H19C H 0.1118 0.3357 0.0669 0.228 Uiso 0.50 1 calc PR B 1
C18' C 0.1084(6) 0.3244(8) 0.0000 0.152(6) Uiso 0.50 2 d SPD B 2
H18C H 0.1198 0.3043 0.0000 0.228 Uiso 0.50 2 d SP E 2
H18D H 0.1185 0.3426 0.0447 0.228 Uiso 0.50 1 d P F 2
C19' C 0.0471(6) 0.2701(5) 0.0666(7) 0.152(6) Uiso 0.50 1 d PD B 2
H19D H 0.0600 0.2513 0.0633 0.228 Uiso 0.50 1 calc PR B 2
H19E H 0.0154 0.2521 0.0686 0.228 Uiso 0.50 1 calc PR B 2
H19F H 0.0576 0.2879 0.1119 0.228 Uiso 0.50 1 calc PR B 2
C1 C 0.0041(2) 0.3844(2) 0.1410(4) 0.0546(18) Uani 1 1 d . . .
H1A H -0.0192 0.3914 0.1317 0.065 Uiso 1 1 calc R . .
H1B H -0.0081 0.3587 0.1742 0.065 Uiso 1 1 calc R . .
O2 O 0.02250(13) 0.47292(15) 0.1294(2) 0.0565(13) Uani 1 1 d . . .
H2 H 0.0158 0.4565 0.0921 0.085 Uiso 0.50 1 calc PR G 1
H2' H 0.0370 0.4990 0.1158 0.085 Uiso 0.50 1 d PR G 2
C21 C 0.0470(2) 0.4636(2) 0.1786(4) 0.0489(17) Uani 1 1 d . . .
C22 C 0.0762(2) 0.4963(2) 0.2252(4) 0.0498(17) Uani 1 1 d . . .
C23 C 0.1028(2) 0.4878(2) 0.2707(4) 0.0561(18) Uani 1 1 d . . .
H23 H 0.1231 0.5101 0.3025 0.067 Uiso 1 1 calc R . .
C24 C 0.1007(2) 0.4474(2) 0.2710(4) 0.0530(17) Uani 1 1 d . . .
C25 C 0.0682(2) 0.4149(2) 0.2277(4) 0.0561(18) Uani 1 1 d . . .
H25 H 0.0647 0.3867 0.2292 0.067 Uiso 1 1 calc R . .
C26 C 0.0405(2) 0.4220(2) 0.1820(4) 0.0479(16) Uani 1 1 d . . .
C27 C 0.1327(2) 0.4403(2) 0.3178(4) 0.061(2) Uani 1 1 d . . .
C28 C 0.1284(3) 0.3960(3) 0.3028(5) 0.087(3) Uani 1 1 d . . .
H28A H 0.0987 0.3730 0.3139 0.130 Uiso 1 1 calc R . .
H28B H 0.1488 0.3924 0.3346 0.130 Uiso 1 1 calc R . .
H28C H 0.1350 0.3942 0.2502 0.130 Uiso 1 1 calc R . .
C29 C 0.1791(2) 0.4753(3) 0.2992(5) 0.092(3) Uani 1 1 d . . .
H29A H 0.1826 0.5040 0.3090 0.138 Uiso 1 1 calc R . .
H29B H 0.1850 0.4731 0.2464 0.138 Uiso 1 1 calc R . .
H29C H 0.1994 0.4712 0.3303 0.138 Uiso 1 1 calc R . .
C30 C 0.1236(3) 0.4425(3) 0.4004(4) 0.094(3) Uani 1 1 d . . .
H30A H 0.1261 0.4707 0.4113 0.140 Uiso 1 1 calc R . .
H30B H 0.1446 0.4390 0.4306 0.140 Uiso 1 1 calc R . .
H30C H 0.0941 0.4192 0.4123 0.140 Uiso 1 1 calc R . .
C2 C 0.0795(2) 0.5402(2) 0.2295(4) 0.0505(17) Uani 1 1 d . . .
H2A H 0.0841 0.5498 0.2822 0.061 Uiso 1 1 calc R . .
H2B H 0.0514 0.5371 0.2134 0.061 Uiso 1 1 calc R . .
O3 O 0.06752(13) 0.56032(15) 0.0784(2) 0.0578(13) Uani 1 1 d . . .
H3 H 0.0569 0.5344 0.0922 0.087 Uiso 0.50 1 calc PR H 1
H3' H 0.0699 0.5618 0.0317 0.087 Uiso 0.50 1 d PR H 2
C31 C 0.1082(2) 0.5853(2) 0.1106(4) 0.0453(16) Uani 1 1 d . . .
C32 C 0.1402(2) 0.6205(2) 0.0719(4) 0.0473(16) Uani 1 1 d . . .
C33 C 0.1815(2) 0.6428(2) 0.1028(4) 0.0493(17) Uani 1 1 d . . .
H33 H 0.2039 0.6663 0.0757 0.059 Uiso 1 1 calc R . .
C34 C 0.1916(2) 0.6319(2) 0.1721(4) 0.0475(16) Uani 1 1 d . . .
C35 C 0.1574(2) 0.5989(2) 0.2116(4) 0.0477(16) Uani 1 1 d . . .
H35 H 0.1627 0.5922 0.2605 0.057 Uiso 1 1 calc R . .
C36 C 0.1155(2) 0.5751(2) 0.1825(4) 0.0453(16) Uani 1 1 d . . .
C37 C 0.2374(2) 0.6560(2) 0.2032(4) 0.0516(17) Uani 1 1 d . . .
C38 C 0.2454(2) 0.6275(3) 0.2576(5) 0.079(3) Uani 1 1 d . . .
H38A H 0.2245 0.6184 0.2987 0.119 Uiso 1 1 calc R . .
H38B H 0.2750 0.6441 0.2776 0.119 Uiso 1 1 calc R . .
H38C H 0.2420 0.6018 0.2313 0.119 Uiso 1 1 calc R . .
C39 C 0.2706(2) 0.6695(2) 0.1403(4) 0.069(2) Uani 1 1 d . . .
H39A H 0.2659 0.6874 0.1041 0.103 Uiso 1 1 calc R . .
H39B H 0.2674 0.6435 0.1153 0.103 Uiso 1 1 calc R . .
H39C H 0.3000 0.6862 0.1610 0.103 Uiso 1 1 calc R . .
C40 C 0.2445(3) 0.6969(3) 0.2431(5) 0.082(3) Uani 1 1 d . . .
H40A H 0.2230 0.6889 0.2830 0.123 Uiso 1 1 calc R . .
H40B H 0.2413 0.7159 0.2073 0.123 Uiso 1 1 calc R . .
H40C H 0.2738 0.7120 0.2645 0.123 Uiso 1 1 calc R . .
C3 C 0.1303(3) 0.6363(3) 0.0000 0.048(2) Uani 1 2 d S . .
H3A H 0.1469 0.6685 0.0000 0.058 Uiso 1 2 calc SR . .
H3B H 0.0991 0.6274 0.0000 0.058 Uiso 1 2 calc SR . .
C01 C 0.1753(3) 0.5333(4) 0.0448(6) 0.099(3) Uiso 0.40 1 d P . 1
H101 H 0.1734 0.5595 0.0762 0.149 Uiso 1 1 calc R . 1
B11 B 0.1753(3) 0.5333(4) 0.0448(6) 0.099(3) Uiso 0.60 1 d P . 2
B12 B 0.2245(4) 0.4979(5) 0.0000 0.096(5) Uani 1 2 d S . .
H121 H 0.2561 0.4982 0.0000 0.144 Uiso 1 2 calc SR . .
B13 B 0.2224(4) 0.5444(5) 0.0000 0.076(4) Uani 1 2 d S . .
H131 H 0.2528 0.5769 0.0000 0.114 Uiso 1 2 calc SR . 1
B14 B 0.2062(3) 0.5126(4) 0.0786(6) 0.090(3) Uani 1 1 d U . .
H141 H 0.2249 0.5235 0.1321 0.135 Uiso 1 1 calc R I 1
B15 B 0.1507(3) 0.4819(3) 0.0744(6) 0.078(3) Uiso 0.60 1 d P . 1
H151 H 0.1314 0.4717 0.1273 0.117 Uiso 1 1 calc R . 1
C15' C 0.1507(3) 0.4819(3) 0.0744(6) 0.078(3) Uiso 0.40 1 d P . 2
B16 B 0.1313(4) 0.4952(4) 0.0000 0.079(4) Uani 1 2 d S . .
H161 H 0.0993 0.4941 0.0000 0.118 Uiso 1 2 calc SR . 1
C17' C 0.1352(4) 0.4491(4) 0.0000 0.075(4) Uiso 0.40 2 d SP . 1
H171 H 0.1058 0.4159 0.0000 0.112 Uiso 1 2 calc SR . 1
B17 B 0.1352(4) 0.4491(4) 0.0000 0.075(4) Uiso 0.60 2 d SP . 2
B18 B 0.1797(4) 0.4586(4) 0.0496(7) 0.111(4) Uani 1 1 d U . .
H181 H 0.1809 0.4329 0.0839 0.167 Uiso 1 1 calc R . 1
O4 O 0.3712(2) 0.3673(2) 0.5000 0.0639(19) Uani 1 2 d S . .
H4 H 0.3565 0.3527 0.5369 0.096 Uiso 0.25 1 calc PR J 1
H4' H 0.3594 0.3540 0.4603 0.096 Uiso 0.25 1 d PR J 2
C41 C 0.3736(3) 0.4077(3) 0.5000 0.059(3) Uani 1 2 d S . .
C44 C 0.3758(4) 0.4871(3) 0.5000 0.073(3) Uani 1 2 d SD . .
C45 C 0.3760(3) 0.4666(2) 0.4337(4) 0.071(2) Uani 1 1 d . . .
H45 H 0.3765 0.4801 0.3876 0.085 Uiso 1 1 calc R . .
C46 C 0.3754(2) 0.4279(2) 0.4323(4) 0.0591(19) Uiso 1 1 d . . .
C47 C 0.3741(3) 0.5295(4) 0.5000 0.098(4) Uiso 1 2 d SD . .
C48 C 0.3763(5) 0.5465(5) 0.4246(7) 0.120(4) Uiso 0.50 1 d PD K -1
H48A H 0.3520 0.5246 0.3914 0.180 Uiso 0.50 1 d P L -1
H48B H 0.3732 0.5719 0.4233 0.180 Uiso 0.50 1 d P M -1
H48C H 0.4027 0.5526 0.4001 0.180 Uiso 0.50 1 d P N -1
C49 C 0.3336(5) 0.5228(6) 0.5358(7) 0.120(4) Uiso 0.50 1 d PD K -1
H49A H 0.3048 0.4987 0.5066 0.180 Uiso 0.50 1 d P O -1
H49B H 0.3269 0.5102 0.5855 0.180 Uiso 0.50 1 d P P -1
H49C H 0.3280 0.5469 0.5351 0.180 Uiso 0.50 1 d P Q -1
C50 C 0.4107(5) 0.5635(4) 0.5440(7) 0.120(4) Uiso 0.50 1 d PD K -1
H50A H 0.4365 0.5689 0.5268 0.180 Uiso 0.50 1 d P R -1
H50B H 0.4077 0.5894 0.5473 0.180 Uiso 0.50 1 d P S -1
H50C H 0.4067 0.5527 0.5977 0.180 Uiso 0.50 1 d P T -1
C4 C 0.3794(2) 0.4092(2) 0.3591(4) 0.0609(19) Uani 1 1 d . . .
H4A H 0.3948 0.3929 0.3684 0.073 Uiso 1 1 calc R . .
H4B H 0.3979 0.4336 0.3253 0.073 Uiso 1 1 calc R . .
O5 O 0.33310(14) 0.31598(15) 0.3745(3) 0.0604(13) Uani 1 1 d . . .
H5 H 0.3442 0.3327 0.4112 0.091 Uiso 0.50 1 calc PR U 1
H5' H 0.3125 0.2920 0.3890 0.091 Uiso 0.50 1 d PR U 2
C51 C 0.3175(2) 0.3346(2) 0.3235(4) 0.0504(17) Uani 1 1 d . . .
C52 C 0.3373(2) 0.3795(2) 0.3190(4) 0.0541(18) Uani 1 1 d . . .
C53 C 0.3186(2) 0.3969(2) 0.2722(4) 0.0563(18) Uani 1 1 d . . .
H53 H 0.3313 0.4275 0.2697 0.068 Uiso 1 1 calc R . .
C54 C 0.2822(2) 0.3714(2) 0.2292(4) 0.0583(19) Uani 1 1 d D V .
C55 C 0.2669(2) 0.3268(2) 0.2303(4) 0.0579(19) Uani 1 1 d . . .
H55 H 0.2437 0.3086 0.1980 0.069 Uiso 1 1 calc R . .
C56 C 0.2840(2) 0.3079(2) 0.2764(4) 0.0535(18) Uani 1 1 d . . .
C57 C 0.26182(19) 0.39075(18) 0.1786(3) 0.069(2) Uani 1 1 d D . .
C58 C 0.2810(4) 0.4390(3) 0.1939(7) 0.104(3) Uiso 0.50 1 d PD V 1
H58A H 0.2754 0.4433 0.2459 0.156 Uiso 0.50 1 calc PR V 1
H58B H 0.2675 0.4508 0.1605 0.156 Uiso 0.50 1 calc PR V 1
H58C H 0.3124 0.4541 0.1850 0.156 Uiso 0.50 1 calc PR V 1
C59 C 0.2703(5) 0.3854(5) 0.0967(5) 0.104(3) Uiso 0.50 1 d PD V 1
H59A H 0.2711 0.3584 0.0907 0.156 Uiso 0.50 1 calc PR V 1
H59B H 0.2982 0.4101 0.0813 0.156 Uiso 0.50 1 calc PR V 1
H59C H 0.2471 0.3842 0.0657 0.156 Uiso 0.50 1 calc PR V 1
C60 C 0.2130(3) 0.3683(4) 0.1903(8) 0.104(3) Uiso 0.50 1 d PD V 1
H60A H 0.2068 0.3711 0.2427 0.156 Uiso 0.50 1 calc PR V 1
H60B H 0.1999 0.3375 0.1775 0.156 Uiso 0.50 1 calc PR V 1
H60C H 0.2007 0.3818 0.1583 0.156 Uiso 0.50 1 calc PR V 1
C58' C 0.2554(5) 0.4244(4) 0.2211(7) 0.104(3) Uiso 0.50 1 d PD V 2
H58D H 0.2491 0.4157 0.2736 0.156 Uiso 0.50 1 calc PR V 2
H58E H 0.2311 0.4262 0.1992 0.156 Uiso 0.50 1 calc PR V 2
H58F H 0.2819 0.4528 0.2178 0.156 Uiso 0.50 1 calc PR V 2
C59' C 0.2907(4) 0.4131(4) 0.1116(6) 0.104(3) Uiso 0.50 1 d PD V 2
H59D H 0.3132 0.4425 0.1256 0.156 Uiso 0.50 1 calc PR V 2
H59E H 0.2731 0.4147 0.0709 0.156 Uiso 0.50 1 calc PR V 2
H59F H 0.3044 0.3965 0.0950 0.156 Uiso 0.50 1 calc PR V 2
C60' C 0.2176(3) 0.3558(4) 0.1504(8) 0.104(3) Uiso 0.50 1 d PD V 2
H60D H 0.1964 0.3465 0.1911 0.156 Uiso 0.50 1 calc PR V 2
H60E H 0.2197 0.3308 0.1325 0.156 Uiso 0.50 1 calc PR V 2
H60F H 0.2083 0.3674 0.1093 0.156 Uiso 0.50 1 calc PR V 2
C5 C 0.2665(2) 0.2593(2) 0.2718(4) 0.0550(18) Uani 1 1 d . . .
H5A H 0.2600 0.2501 0.2190 0.066 Uiso 1 1 calc R . .
H5B H 0.2893 0.2531 0.2889 0.066 Uiso 1 1 calc R . .
O6 O 0.26835(14) 0.23299(15) 0.4231(3) 0.0592(13) Uani 1 1 d . . .
H6 H 0.2858 0.2585 0.4096 0.089 Uiso 0.50 1 calc PR W 1
H6' H 0.2656 0.2320 0.4697 0.089 Uiso 0.50 1 d PR W 2
C61 C 0.2278(2) 0.2190(2) 0.3893(4) 0.0544(18) Uani 1 1 d . . .
C62 C 0.2264(2) 0.2329(2) 0.3174(4) 0.0489(17) Uani 1 1 d . . .
C63 C 0.1857(2) 0.2199(2) 0.2872(4) 0.0574(18) Uani 1 1 d . . .
H63 H 0.1842 0.2295 0.2384 0.069 Uiso 1 1 calc R . .
C64 C 0.1472(2) 0.1936(2) 0.3248(4) 0.0575(19) Uani 1 1 d . . .
C65 C 0.1507(2) 0.1789(2) 0.3953(4) 0.0595(19) Uani 1 1 d . . .
H65 H 0.1248 0.1602 0.4218 0.071 Uiso 1 1 calc R . .
C66 C 0.1905(2) 0.1906(2) 0.4285(4) 0.0531(18) Uani 1 1 d . . .
C67 C 0.1036(2) 0.1819(3) 0.2893(4) 0.070(2) Uani 1 1 d . . .
C68 C 0.0656(3) 0.1473(4) 0.3343(6) 0.114(4) Uani 1 1 d . . .
H68A H 0.0659 0.1584 0.3845 0.171 Uiso 1 1 calc R . .
H68B H 0.0683 0.1212 0.3380 0.171 Uiso 1 1 calc R . .
H68C H 0.0383 0.1400 0.3094 0.171 Uiso 1 1 calc R . .
C69 C 0.0991(3) 0.2222(3) 0.2862(8) 0.129(4) Uani 1 1 d . . .
H69A H 0.1232 0.2449 0.2574 0.193 Uiso 1 1 calc R . .
H69B H 0.0996 0.2327 0.3370 0.193 Uiso 1 1 calc R . .
H69C H 0.0715 0.2150 0.2622 0.193 Uiso 1 1 calc R . .
C70 C 0.1011(3) 0.1631(4) 0.2119(6) 0.120(4) Uani 1 1 d . . .
H70A H 0.1250 0.1845 0.1811 0.180 Uiso 1 1 calc R . .
H70B H 0.0733 0.1558 0.1886 0.180 Uiso 1 1 calc R . .
H70C H 0.1033 0.1368 0.2162 0.180 Uiso 1 1 calc R . .
C6 C 0.1915(4) 0.1690(3) 0.5000 0.061(3) Uani 1 2 d S . .
H6A H 0.1663 0.1391 0.5000 0.073 Uiso 1 2 calc SR . .
H6B H 0.2181 0.1667 0.5000 0.073 Uiso 1 2 calc SR . .
C02 C 0.1960(3) 0.3012(3) 0.4528(5) 0.079(3) Uiso 0.40 1 d P . 1
H202 H 0.1901 0.2720 0.4197 0.118 Uiso 1 1 calc R . 1
B21 B 0.1960(3) 0.3012(3) 0.4528(5) 0.079(3) Uiso 0.60 1 d P . 2
B22 B 0.2434(5) 0.3304(5) 0.5000 0.075(4) Uani 1 2 d S . .
H222 H 0.2693 0.3213 0.5000 0.113 Uiso 1 2 calc SR . 1
B23 B 0.1534(4) 0.3022(5) 0.5000 0.079(4) Uani 1 2 d S . .
H223 H 0.1192 0.2744 0.5000 0.118 Uiso 1 2 calc SR . 1
B24 B 0.1772(3) 0.3348(3) 0.4215(6) 0.075(3) Uani 1 1 d . . .
H224 H 0.1590 0.3286 0.3677 0.112 Uiso 1 1 calc R X 1
B25 B 0.2316(3) 0.3525(3) 0.4263(5) 0.070(2) Uiso 0.60 1 d P . 1
H225 H 0.2511 0.3592 0.3739 0.105 Uiso 1 1 calc R . 1
C25' C 0.2316(3) 0.3525(3) 0.4263(5) 0.070(2) Uiso 0.40 1 d P . 2
B26 B 0.2540(5) 0.3839(5) 0.5000 0.083(4) Uiso 0.60 2 d SP . 1
H226 H 0.2882 0.4118 0.5000 0.124 Uiso 1 2 calc SR . 1
C26' C 0.2540(5) 0.3839(5) 0.5000 0.083(4) Uiso 0.40 2 d SP . 2
B27 B 0.2134(3) 0.3870(3) 0.4507(6) 0.077(3) Uani 1 1 d . . .
H227 H 0.2195 0.4160 0.4169 0.116 Uiso 1 1 calc R . 1
B28 B 0.1654(5) 0.3562(4) 0.5000 0.074(4) Uani 1 2 d SU . .
H228 H 0.1390 0.3647 0.5000 0.111 Uiso 1 2 calc SR . .
B1C B 0.0447(5) 0.0438(5) 0.5181(8) 0.121(6) Uiso 0.42 1 d PD . 1
H1C H 0.0745 0.0738 0.5000 0.182 Uiso 1 2 d S Y 1
B2C B 0.0261(8) -0.0020(9) 0.5705(7) 0.121(6) Uiso 0.42 1 d PD . 1
H2C H 0.0402 -0.0045 0.6237 0.182 Uiso 0.50 1 d P Z 1
C1C C 0.0447(5) 0.0438(5) 0.5181(8) 0.121(6) Uiso 0.08 1 d P . 2
C2C C 0.0261(8) -0.0020(9) 0.5705(7) 0.121(6) Uiso 0.08 1 d P . 2
C1D C 0.275(3) 0.597(3) 0.5000 0.11(3) Uiso 0.17 2 d SP . 1
H1DA H 0.2700 0.6224 0.5000 0.166 Uiso 0.17 2 calc SPR . 1
H1DB H 0.3065 0.6086 0.5000 0.166 Uiso 0.17 2 calc SPR . 1
Cl1 Cl 0.2539(6) 0.5690(6) 0.4254(11) 0.121(5) Uiso 0.17 1 d P . 1
O1W O 0.2374(17) 0.5380(17) 0.5000 0.101(16) Uiso 0.17 2 d SP A 2
O2W O 0.1714(6) 0.2545(6) 0.0787(10) 0.089(5) Uiso 0.33 1 d P . .
O3W O -0.0366(10) 0.5054(9) 0.4308(18) 0.070(8) Uiso 0.17 1 d P . .
O4W O 0.0000 0.5000 0.3922(19) 0.110(9) Uiso 0.33 2 d SP . .
O5W O 0.0000 0.5000 0.464(5) 0.13(3) Uiso 0.17 2 d SP . .
O6W O -0.045(2) 0.5111(19) 0.5000 0.107(18) Uiso 0.17 2 d SP . .
O7W O -0.018(3) 0.503(2) 0.5000 0.12(2) Uiso 0.17 2 d SP . .
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'
Cl Cl 0.1484 0.1585 '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
C12 C11 C12 121.3(10) . 10 ?
C12 C11 O1 119.3(5) . . ?
C12 C11 O1 119.3(5) 10 . ?
C11 C12 C13 117.9(7) . . ?
C11 C12 C1 121.8(7) . . ?
C13 C12 C1 120.3(7) . . ?
C14 C13 C12 123.3(8) . . ?
C13 C14 C13 116.0(10) 10 . ?
C13 C14 C17 122.0(5) 10 . ?
C13 C14 C17 122.0(5) . . ?
C19' C17 C19' 106.7(9) 10 . ?
C19' C17 C19 135.0(16) 10 . ?
C19' C17 C19 54.5(5) . . ?
C19' C17 C19 54.5(5) 10 10 ?
C19' C17 C19 135.0(16) . 10 ?
C19 C17 C19 106.8(9) . 10 ?
C19' C17 C18 55.5(4) 10 . ?
C19' C17 C18 55.5(4) . . ?
C19 C17 C18 106.4(9) . . ?
C19 C17 C18 106.4(9) 10 . ?
C19' C17 C18' 106.4(9) 10 . ?
C19' C17 C18' 106.4(9) . . ?
C19 C17 C18' 55.4(4) . . ?
C19 C17 C18' 55.4(4) 10 . ?
C18 C17 C18' 136.3(16) . . ?
C19' C17 C14 112.6(8) 10 . ?
C19' C17 C14 112.6(8) . . ?
C19 C17 C14 112.5(8) . . ?
C19 C17 C14 112.5(8) 10 . ?
C18 C17 C14 111.9(8) . . ?
C18' C17 C14 111.8(8) . . ?
C26 C1 C12 116.4(5) . . ?
C26 C21 C22 121.7(6) . . ?
C26 C21 O2 119.7(6) . . ?
C22 C21 O2 118.6(6) . . ?
C21 C22 C23 118.4(6) . . ?
C21 C22 C2 122.4(6) . . ?
C23 C22 C2 119.2(6) . . ?
C22 C23 C24 122.1(6) . . ?
C25 C24 C23 116.5(6) . . ?
C25 C24 C27 123.1(7) . . ?
C23 C24 C27 120.4(6) . . ?
C24 C25 C26 122.9(7) . . ?
C21 C26 C25 117.7(6) . . ?
C21 C26 C1 122.6(6) . . ?
C25 C26 C1 119.6(6) . . ?
C30 C27 C29 109.9(7) . . ?
C30 C27 C28 108.1(7) . . ?
C29 C27 C28 108.1(7) . . ?
C30 C27 C24 109.1(6) . . ?
C29 C27 C24 109.7(6) . . ?
C28 C27 C24 111.9(6) . . ?
C22 C2 C36 114.6(5) . . ?
C32 C31 O3 119.5(6) . . ?
C32 C31 C36 121.4(6) . . ?
O3 C31 C36 119.0(6) . . ?
C31 C32 C33 118.2(6) . . ?
C31 C32 C3 121.5(6) . . ?
C33 C32 C3 120.2(7) . . ?
C32 C33 C34 122.6(6) . . ?
C35 C34 C33 116.7(6) . . ?
C35 C34 C37 121.9(6) . . ?
C33 C34 C37 121.4(6) . . ?
C34 C35 C36 122.6(6) . . ?
C31 C36 C35 117.9(6) . . ?
C31 C36 C2 122.3(6) . . ?
C35 C36 C2 119.8(6) . . ?
C34 C37 C40 109.2(6) . . ?
C34 C37 C39 110.5(6) . . ?
C40 C37 C39 108.3(6) . . ?
C34 C37 C38 111.3(5) . . ?
C40 C37 C38 109.7(7) . . ?
C39 C37 C38 107.8(6) . . ?
C32 C3 C32 116.4(7) . 10 ?
C01 C01 B15 108.5(5) 10 . ?
C01 C01 B16 61.4(4) 10 . ?
B15 C01 B16 60.0(6) . . ?
C01 C01 B14 110.7(5) 10 . ?
B15 C01 B14 60.8(6) . . ?
B16 C01 B14 111.1(9) . . ?
C01 C01 B13 62.1(4) 10 . ?
B15 C01 B13 108.5(9) . . ?
B16 C01 B13 111.8(8) . . ?
B14 C01 B13 60.1(6) . . ?
B13 B12 B14 60.0(6) . 10 ?
B13 B12 B14 60.0(6) . . ?
B14 B12 B14 108.2(11) 10 . ?
B13 B12 B18 108.3(9) . 10 ?
B14 B12 B18 59.9(6) 10 10 ?
B14 B12 B18 108.9(9) . 10 ?
B13 B12 B18 108.3(9) . . ?
B14 B12 B18 108.9(9) 10 . ?
B14 B12 B18 59.9(6) . . ?
B18 B12 B18 61.2(10) 10 . ?
B12 B13 B11 106.9(9) . 10 ?
B12 B13 C01 106.9(9) . 10 ?
B11 B13 C01 0.0(7) 10 10 ?
B12 B13 C01 106.9(9) . . ?
B11 B13 C01 55.8(8) 10 . ?
C01 B13 C01 55.8(8) 10 . ?
B12 B13 B14 61.3(6) . 10 ?
B11 B13 B14 59.8(6) 10 10 ?
C01 B13 B14 59.8(6) 10 10 ?
C01 B13 B14 105.3(9) . 10 ?
B12 B13 B14 61.3(6) . . ?
B11 B13 B14 105.3(9) 10 . ?
C01 B13 B14 105.3(9) 10 . ?
C01 B13 B14 59.8(6) . . ?
B14 B13 B14 110.2(11) 10 . ?
C01 B14 B15 58.5(6) . . ?
C01 B14 B13 60.1(7) . . ?
B15 B14 B13 106.6(8) . . ?
C01 B14 B12 105.1(8) . . ?
B15 B14 B12 105.0(8) . . ?
B13 B14 B12 58.7(8) . . ?
C01 B14 B18 105.1(8) . . ?
B15 B14 B18 58.0(6) . . ?
B13 B14 B18 107.5(9) . . ?
B12 B14 B18 60.3(8) . . ?
C01 B15 B18 110.0(8) . . ?
C01 B15 C17' 108.7(8) . . ?
B18 B15 C17' 60.8(7) . . ?
C01 B15 B16 60.1(7) . . ?
B18 B15 B16 111.8(8) . . ?
C17' B15 B16 61.6(7) . . ?
C01 B15 B14 60.7(6) . . ?
B18 B15 B14 61.9(7) . . ?
C17' B15 B14 110.6(8) . . ?
B16 B15 B14 111.1(8) . . ?
B15 B16 C15' 105.5(10) . 10 ?
B15 B16 B15 105.5(10) . 10 ?
C15' B16 B15 0.0(7) 10 10 ?
B15 B16 C01 59.8(6) . . ?
C15' B16 C01 105.0(9) 10 . ?
B15 B16 C01 105.0(9) 10 . ?
B15 B16 B11 105.0(9) . 10 ?
C15' B16 B11 59.8(6) 10 10 ?
B15 B16 B11 59.8(6) 10 10 ?
C01 B16 B11 57.2(9) . 10 ?
B15 B16 C01 105.0(9) . 10 ?
C15' B16 C01 59.8(6) 10 10 ?
B15 B16 C01 59.8(6) 10 10 ?
C01 B16 C01 57.2(9) . 10 ?
B11 B16 C01 0.0(15) 10 10 ?
B15 B16 C17' 59.2(5) . . ?
C15' B16 C17' 59.2(5) 10 . ?
B15 B16 C17' 59.2(5) 10 . ?
C01 B16 C17' 106.5(9) . . ?
B11 B16 C17' 106.5(9) 10 . ?
C01 B16 C17' 106.5(9) 10 . ?
B15 C17' B15 105.5(10) 10 . ?
B15 C17' B18 109.2(9) 10 . ?
B15 C17' B18 59.6(6) . . ?
B15 C17' B18 59.6(6) 10 10 ?
B15 C17' B18 109.2(9) . 10 ?
B18 C17' B18 63.3(10) . 10 ?
B15 C17' B16 59.2(5) 10 . ?
B15 C17' B16 59.2(5) . . ?
B18 C17' B16 108.8(9) . . ?
B18 C17' B16 108.8(9) 10 . ?
B15 B18 C17' 59.6(6) . . ?
B15 B18 B14 60.2(6) . . ?
C17' B18 B14 108.3(9) . . ?
B15 B18 B12 106.3(9) . . ?
C17' B18 B12 106.3(8) . . ?
B14 B18 B12 59.7(7) . . ?
B15 B18 B18 105.4(6) . 10 ?
C17' B18 B18 58.4(5) . 10 ?
B14 B18 B18 107.3(6) . 10 ?
B12 B18 B18 59.4(5) . 10 ?
C46 C41 C46 121.0(9) 10_556 . ?
C46 C41 O4 119.5(5) 10_556 . ?
C46 C41 O4 119.5(5) . . ?
C45 C44 C45 116.7(10) . 10_556 ?
C45 C44 C47 121.6(5) . . ?
C45 C44 C47 121.6(5) 10_556 . ?
C46 C45 C44 122.7(8) . . ?
C45 C46 C41 118.4(7) . . ?
C45 C46 C4 120.1(7) . . ?
C41 C46 C4 121.4(7) . . ?
C48 C47 C48 134.3(15) 10_556 . ?
C48 C47 C49 108.1(8) 10_556 10_556 ?
C48 C47 C49 60.9(9) . 10_556 ?
C48 C47 C49 60.9(9) 10_556 . ?
C48 C47 C49 108.1(8) . . ?
C49 C47 C49 51.3(9) 10_556 . ?
C48 C47 C50 48.0(9) 10_556 . ?
C48 C47 C50 108.0(8) . . ?
C49 C47 C50 138.2(14) 10_556 . ?
C49 C47 C50 106.6(8) . . ?
C48 C47 C50 108.0(8) 10_556 10_556 ?
C48 C47 C50 48.0(9) . 10_556 ?
C49 C47 C50 106.6(8) 10_556 10_556 ?
C49 C47 C50 138.2(14) . 10_556 ?
C50 C47 C50 64.1(10) . 10_556 ?
C48 C47 C44 112.6(8) 10_556 . ?
C48 C47 C44 112.6(8) . . ?
C49 C47 C44 110.7(8) 10_556 . ?
C49 C47 C44 110.7(8) . . ?
C50 C47 C44 110.6(8) . . ?
C50 C47 C44 110.6(8) 10_556 . ?
C46 C4 C52 116.2(6) . . ?
C56 C51 C52 121.6(6) . . ?
C56 C51 O5 119.1(6) . . ?
C52 C51 O5 119.2(6) . . ?
C51 C52 C53 117.6(7) . . ?
C51 C52 C4 122.2(7) . . ?
C53 C52 C4 120.0(6) . . ?
C54 C53 C52 122.9(7) . . ?
C53 C54 C55 116.2(7) . . ?
C53 C54 C57 122.4(5) . . ?
C55 C54 C57 121.3(6) . . ?
C56 C55 C54 123.0(7) . . ?
C51 C56 C55 118.0(6) . . ?
C51 C56 C5 122.5(6) . . ?
C55 C56 C5 119.5(6) . . ?
C60 C57 C59' 132.7(8) . . ?
C60 C57 C54 111.0(5) . . ?
C59' C57 C54 110.8(5) . . ?
C60 C57 C58 108.5(5) . . ?
C59' C57 C58 75.4(6) . . ?
C54 C57 C58 111.0(5) . . ?
C60 C57 C60' 34.4(6) . . ?
C59' C57 C60' 108.4(5) . . ?
C54 C57 C60' 111.0(5) . . ?
C58 C57 C60' 132.7(8) . . ?
C60 C57 C58' 76.4(6) . . ?
C59' C57 C58' 108.1(5) . . ?
C54 C57 C58' 110.5(5) . . ?
C58 C57 C58' 35.5(6) . . ?
C60' C57 C58' 108.0(5) . . ?
C60 C57 C59 108.2(5) . . ?
C59' C57 C59 35.2(6) . . ?
C54 C57 C59 110.2(5) . . ?
C58 C57 C59 107.9(5) . . ?
C60' C57 C59 76.5(6) . . ?
C58' C57 C59 133.8(8) . . ?
C62 C5 C56 113.8(5) . . ?
C66 C61 C62 122.4(7) . . ?
C66 C61 O6 118.5(6) . . ?
C62 C61 O6 119.0(6) . . ?
C63 C62 C61 117.3(6) . . ?
C63 C62 C5 120.2(6) . . ?
C61 C62 C5 122.4(6) . . ?
C64 C63 C62 123.3(7) . . ?
C63 C64 C65 116.6(7) . . ?
C63 C64 C67 120.5(7) . . ?
C65 C64 C67 122.9(7) . . ?
C66 C65 C64 122.8(7) . . ?
C61 C66 C65 117.3(7) . . ?
C61 C66 C6 123.0(7) . . ?
C65 C66 C6 119.4(7) . . ?
C69 C67 C70 111.8(9) . . ?
C69 C67 C68 108.2(8) . . ?
C70 C67 C68 107.0(8) . . ?
C69 C67 C64 109.2(7) . . ?
C70 C67 C64 109.1(7) . . ?
C68 C67 C64 111.6(7) . . ?
C66 C6 C66 116.9(8) 10_556 . ?
B25 C02 C02 106.4(4) . 10_556 ?
B25 C02 B22 60.0(6) . . ?
C02 C02 B22 60.2(4) 10_556 . ?
B25 C02 B24 60.0(5) . . ?
C02 C02 B24 109.0(5) 10_556 . ?
B22 C02 B24 110.3(8) . . ?
B25 C02 B23 107.6(8) . . ?
C02 C02 B23 61.1(4) 10_556 . ?
B22 C02 B23 110.6(7) . . ?
B24 C02 B23 60.4(6) . . ?
C25' B22 B25 0.0(7) 10_556 10_556 ?
C25' B22 B25 102.5(9) 10_556 . ?
B25 B22 B25 102.5(9) 10_556 . ?
C25' B22 C02 105.8(9) 10_556 . ?
B25 B22 C02 105.8(9) 10_556 . ?
B25 B22 C02 59.7(5) . . ?
C25' B22 B21 59.7(5) 10_556 10_556 ?
B25 B22 B21 59.7(5) 10_556 10_556 ?
B25 B22 B21 105.8(9) . 10_556 ?
C02 B22 B21 59.7(8) . 10_556 ?
C25' B22 C02 59.7(5) 10_556 10_556 ?
B25 B22 C02 59.7(5) 10_556 10_556 ?
B25 B22 C02 105.8(9) . 10_556 ?
C02 B22 C02 59.7(8) . 10_556 ?
B21 B22 C02 0.0(11) 10_556 10_556 ?
C25' B22 B26 57.5(5) 10_556 . ?
B25 B22 B26 57.5(5) 10_556 . ?
B25 B22 B26 57.5(5) . . ?
C02 B22 B26 106.0(8) . . ?
B21 B22 B26 106.0(8) 10_556 . ?
C02 B22 B26 106.0(8) 10_556 . ?
B28 B23 B24 60.0(5) . 10_556 ?
B28 B23 B24 60.0(5) . . ?
B24 B23 B24 107.0(10) 10_556 . ?
B28 B23 C02 106.5(8) . . ?
B24 B23 C02 105.3(8) 10_556 . ?
B24 B23 C02 59.2(5) . . ?
B28 B23 C02 106.5(8) . 10_556 ?
B24 B23 C02 59.2(5) 10_556 10_556 ?
B24 B23 C02 105.3(8) . 10_556 ?
C02 B23 C02 57.7(7) . 10_556 ?
B28 B23 B21 106.5(8) . 10_556 ?
B24 B23 B21 59.2(5) 10_556 10_556 ?
B24 B23 B21 105.3(8) . 10_556 ?
C02 B23 B21 57.7(7) . 10_556 ?
C02 B23 B21 0.0(8) 10_556 10_556 ?
B25 B24 C02 58.8(5) . . ?
B25 B24 B27 59.4(5) . . ?
C02 B24 B27 107.8(7) . . ?
B25 B24 B28 105.8(8) . . ?
C02 B24 B28 107.5(7) . . ?
B27 B24 B28 60.1(6) . . ?
B25 B24 B23 106.7(7) . . ?
C02 B24 B23 60.4(6) . . ?
B27 B24 B23 108.9(7) . . ?
B28 B24 B23 60.0(7) . . ?
B26 B25 C02 110.6(7) . . ?
B26 B25 B22 62.8(7) . . ?
C02 B25 B22 60.2(6) . . ?
B26 B25 B27 62.5(6) . . ?
C02 B25 B27 110.9(7) . . ?
B22 B25 B27 113.9(7) . . ?
B26 B25 B24 111.4(8) . . ?
C02 B25 B24 61.1(5) . . ?
B22 B25 B24 111.4(8) . . ?
B27 B25 B24 60.9(5) . . ?
B25 B26 B25 105.9(10) . 10_556 ?
B25 B26 B27 108.1(9) . 10_556 ?
B25 B26 B27 60.1(6) 10_556 10_556 ?
B25 B26 B27 60.1(6) . . ?
B25 B26 B27 108.1(9) 10_556 . ?
B27 B26 B27 60.9(8) 10_556 . ?
B25 B26 B22 59.7(5) . . ?
B25 B26 B22 59.7(5) 10_556 . ?
B27 B26 B22 109.5(9) 10_556 . ?
B27 B26 B22 109.5(9) . . ?
B25 B27 B24 59.8(5) . . ?
B25 B27 B28 106.5(7) . . ?
B24 B27 B28 60.5(6) . . ?
B25 B27 B26 57.4(5) . . ?
B24 B27 B26 106.4(7) . . ?
B28 B27 B26 106.7(7) . . ?
B25 B27 B27 104.9(5) . 10_556 ?
B24 B27 B27 107.6(5) . 10_556 ?
B28 B27 B27 59.5(4) . 10_556 ?
B26 B27 B27 59.5(4) . 10_556 ?
B27 B28 B27 61.0(8) . 10_556 ?
B27 B28 B24 59.4(6) . . ?
B27 B28 B24 108.0(9) 10_556 . ?
B27 B28 B24 108.0(9) . 10_556 ?
B27 B28 B24 59.4(6) 10_556 10_556 ?
B24 B28 B24 107.2(9) . 10_556 ?
B27 B28 B23 108.4(8) . . ?
B27 B28 B23 108.4(8) 10_556 . ?
B24 B28 B23 60.0(5) . . ?
B24 B28 B23 60.0(5) 10_556 . ?
B1C B1C B2C 147.0(11) 10_556 6 ?
B1C B1C B1C 90.000(4) 10_556 6 ?
B2C B1C B1C 76.3(12) 6 6 ?
B1C B1C B1C 90.000(4) 10_556 5 ?
B2C B1C B1C 72.2(15) 6 5 ?
B1C B1C B1C 120.000(6) 6 5 ?
B1C B1C B2C 125.2(3) 10_556 2 ?
B2C B1C B2C 35.5(15) 6 2 ?
B1C B1C B2C 40.9(5) 6 2 ?
B1C B1C B2C 96.3(8) 5 2 ?
B1C B1C B2C 21.0(9) 10_556 9_556 ?
B2C B1C B2C 126.0(18) 6 9_556 ?
B1C B1C B2C 81.0(10) 6 9_556 ?
B1C B1C B2C 78.4(8) 5 9_556 ?
B2C B1C B2C 108.6(12) 2 9_556 ?
B1C B1C B2C 123.5(10) 10_556 . ?
B2C B1C B2C 32.5(10) 6 . ?
B1C B1C B2C 96.0(7) 6 . ?
B1C B1C B2C 39.7(9) 5 . ?
B2C B1C B2C 60.4(15) 2 . ?
B2C B1C B2C 105.3(15) 9_556 . ?
B1C B1C B1C 67.6(10) 10_556 9_556 ?
B2C B1C B1C 96(2) 6 9_556 ?
B1C B1C B1C 22.4(10) 6 9_556 ?
B1C B1C B1C 117.5(2) 5 9_556 ?
B2C B1C B1C 61.3(9) 2 9_556 ?
B2C B1C B1C 60.0(2) 9_556 9_556 ?
B2C B1C B1C 107.9(9) . 9_556 ?
B1C B1C B1C 67.6(10) 10_556 8_556 ?
B2C B1C B1C 92.1(10) 6 8_556 ?
B1C B1C B1C 117.5(2) 6 8_556 ?
B1C B1C B1C 22.4(10) 5 8_556 ?
B2C B1C B1C 108.7(12) 2 8_556 ?
B2C B1C B1C 57.2(16) 9_556 8_556 ?
B2C B1C B1C 59.9(2) . 8_556 ?
B1C B1C B1C 106.4(11) 9_556 8_556 ?
B1C B1C B2C 40.0(8) 10_556 11_556 ?
B2C B1C B2C 112.5(17) 6 11_556 ?
B1C B1C B2C 53.5(6) 6 11_556 ?
B1C B1C B2C 95.0(6) 5 11_556 ?
B2C B1C B2C 85.2(9) 2 11_556 ?
B2C B1C B2C 27.5(6) 9_556 11_556 ?
B2C B1C B2C 106.5(11) . 11_556 ?
B1C B1C B2C 32.7(7) 9_556 11_556 ?
B1C B1C B2C 77.8(9) 8_556 11_556 ?
B1C B1C B2C 41.8(4) 10_556 10_556 ?
B2C B1C B2C 108.7(17) 6 10_556 ?
B1C B1C B2C 94.8(5) 6 10_556 ?
B1C B1C B2C 52.1(3) 5 10_556 ?
B2C B1C B2C 106.8(11) 2 10_556 ?
B2C B1C B2C 26.3(6) 9_556 10_556 ?
B2C B1C B2C 81.7(13) . 10_556 ?
B1C B1C B2C 78.1(7) 9_556 10_556 ?
B1C B1C B2C 31.5(12) 8_556 10_556 ?
B2C B1C B2C 47.0(8) 11_556 10_556 ?
B2C B2C B2C 120.000(6) 6 5 ?
B2C B2C B1C 102(2) 6 5 ?
B2C B2C B1C 109(2) 5 5 ?
B2C B2C B1C 132.0(10) 6 3 ?
B2C B2C B1C 42.2(8) 5 3 ?
B1C B2C B1C 67.0(15) 5 3 ?
B2C B2C B2C 30.000(6) 6 2 ?
B2C B2C B2C 90.000(6) 5 2 ?
B1C B2C B2C 115.9(14) 5 2 ?
B1C B2C B2C 110.1(12) 3 2 ?
B2C B2C B2C 90.000(7) 6 3 ?
B2C B2C B2C 30.000(12) 5 3 ?
B1C B2C B2C 120.0(16) 5 3 ?
B1C B2C B2C 62.0(12) 3 3 ?
B2C B2C B2C 60.000(8) 2 3 ?
B2C B2C B1C 98.1(15) 6 8_556 ?
B2C B2C B1C 102.4(12) 5 8_556 ?
B1C B2C B1C 12.0(7) 5 8_556 ?
B1C B2C B1C 61.5(8) 3 8_556 ?
B2C B2C B1C 106.7(13) 2 8_556 ?
B2C B2C B1C 109.2(8) 3 8_556 ?
B2C B2C B1C 38.4(16) 6 . ?
B2C B2C B1C 129.8(8) 5 . ?
B1C B2C B1C 64.0(4) 5 . ?
B1C B2C B1C 109.9(11) 3 . ?
B2C B2C B1C 57.7(17) 2 . ?
B2C B2C B1C 106.7(13) 3 . ?
B1C B2C B1C 60.1(2) 8_556 . ?
B2C B2C B2C 60.000(3) 6 4 ?
B2C B2C B2C 60.000(10) 5 4 ?
B1C B2C B2C 122.7(10) 5 4 ?
B1C B2C B2C 85.8(13) 3 4 ?
B2C B2C B2C 30.000(3) 2 4 ?
B2C B2C B2C 30.000(3) 3 4 ?
B1C B2C B2C 110.9(9) 8_556 4 ?
B1C B2C B2C 81.8(15) . 4 ?
B2C B2C B1C 121.7(5) 6 12_556 ?
B2C B2C B1C 54.3(11) 5 12_556 ?
B1C B2C B1C 55.2(9) 5 12_556 ?
B1C B2C B1C 14.8(8) 3 12_556 ?
B2C B2C B1C 105.7(8) 2 12_556 ?
B2C B2C B1C 68.3(12) 3 12_556 ?
B1C B2C B1C 48.1(3) 8_556 12_556 ?
B1C B2C B1C 95.5(6) . 12_556 ?
B2C B2C B1C 86.7(10) 4 12_556 ?
B2C B2C B1C 51.2(7) 6 10_556 ?
B2C B2C B1C 120.8(8) 5 10_556 ?
B1C B2C B1C 52.7(8) 5 10_556 ?
B1C B2C B1C 95.6(6) 3 10_556 ?
B2C B2C B1C 64.7(11) 2 10_556 ?
B2C B2C B1C 103.3(11) 3 10_556 ?
B1C B2C B1C 46.9(7) 8_556 10_556 ?
B1C B2C B1C 14.7(7) . 10_556 ?
B2C B2C B1C 83.4(12) 4 10_556 ?
B1C B2C B1C 81.0(8) 12_556 10_556 ?
Cl1 C1D Cl1 112(5) . 10_556 ?
O6W O3W O7W 48(3) . . ?
O6W O3W O5W 86(4) . . ?
O7W O3W O5W 38(3) . . ?
O6W O3W O4W 134(4) . . ?
O7W O3W O4W 87(4) . . ?
O5W O3W O4W 49(3) . . ?
O5W O4W O3W 63.9(16) . . ?
O5W O4W O3W 63.9(16) . 4_565 ?
O3W O4W O3W 128(3) . 4_565 ?
O7W O5W O7W 96(10) . 7_566 ?
O7W O5W O5W 48(7) . 7_566 ?
O7W O5W O5W 48(7) 7_566 7_566 ?
O7W O5W O4W 132(7) . . ?
O7W O5W O4W 132(7) 7_566 . ?
O5W O5W O4W 180.00(5) 7_566 . ?
O7W O5W O3W 65(5) . . ?
O7W O5W O3W 161(10) 7_566 . ?
O5W O5W O3W 113(4) 7_566 . ?
O4W O5W O3W 67(3) . . ?
O7W O5W O3W 161(10) . 4_565 ?
O7W O5W O3W 65(5) 7_566 4_565 ?
O5W O5W O3W 113(3) 7_566 4_565 ?
O4W O5W O3W 67(3) . 4_565 ?
O3W O5W O3W 134(7) . 4_565 ?
O7W O6W O3W 71(3) . . ?
O7W O6W O3W 71(3) . 10_556 ?
O3W O6W O3W 141(6) . 10_556 ?
O5W O7W O5W 84(10) . 7_566 ?
O5W O7W O6W 138(7) . . ?
O5W O7W O6W 138(7) 7_566 . ?
O5W O7W O3W 161(10) . 10_556 ?
O5W O7W O3W 77(5) 7_566 10_556 ?
O6W O7W O3W 61(4) . 10_556 ?
O5W O7W O3W 77(5) . . ?
O5W O7W O3W 161(10) 7_566 . ?
O6W O7W O3W 61(4) . . ?
O3W O7W O3W 122(8) 10_556 . ?
O5W O7W O7W 42(7) . 7_566 ?
O5W O7W O7W 42(7) 7_566 7_566 ?
O6W O7W O7W 174(9) . 7_566 ?
O3W O7W O7W 119(4) 10_556 7_566 ?
O3W O7W O7W 119(4) . 7_566 ?
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 1.391(11) . ?
C11 C12 1.384(8) . ?
C11 C12 1.384(8) 10 ?
C12 C13 1.393(10) . ?
C12 C1 1.513(9) . ?
C13 C14 1.382(9) . ?
C14 C13 1.382(9) 10 ?
C14 C17 1.527(17) . ?
C17 C19' 1.487(14) 10 ?
C17 C19' 1.487(14) . ?
C17 C19 1.487(14) . ?
C17 C19 1.487(14) 10 ?
C17 C18 1.492(14) . ?
C17 C18' 1.494(14) . ?
C1 C26 1.509(9) . ?
O2 C21 1.390(7) . ?
C21 C26 1.379(9) . ?
C21 C22 1.386(9) . ?
C22 C23 1.392(9) . ?
C22 C2 1.508(9) . ?
C23 C24 1.400(9) . ?
C24 C25 1.390(9) . ?
C24 C27 1.532(9) . ?
C25 C26 1.398(9) . ?
C27 C30 1.524(11) . ?
C27 C29 1.526(10) . ?
C27 C28 1.530(10) . ?
C2 C36 1.518(8) . ?
O3 C31 1.390(7) . ?
C31 C32 1.384(9) . ?
C31 C36 1.395(9) . ?
C32 C33 1.389(9) . ?
C32 C3 1.516(8) . ?
C33 C34 1.398(9) . ?
C34 C35 1.391(9) . ?
C34 C37 1.519(9) . ?
C35 C36 1.395(8) . ?
C37 C40 1.522(10) . ?
C37 C39 1.527(9) . ?
C37 C38 1.530(10) . ?
C3 C32 1.516(8) 10 ?
C01 C01 1.60(2) 10 ?
C01 B15 1.671(14) . ?
C01 B16 1.676(15) . ?
C01 B14 1.710(15) . ?
C01 B13 1.715(16) . ?
B12 B13 1.69(2) . ?
B12 B14 1.737(14) 10 ?
B12 B14 1.737(14) . ?
B12 B18 1.747(17) 10 ?
B12 B18 1.747(17) . ?
B13 B11 1.715(16) 10 ?
B13 C01 1.715(16) 10 ?
B13 B14 1.715(14) 10 ?
B13 B14 1.715(14) . ?
B14 B15 1.712(14) . ?
B14 B18 1.740(17) . ?
B15 B18 1.673(15) . ?
B15 C17' 1.674(12) . ?
B15 B16 1.674(12) . ?
B16 C15' 1.674(12) 10 ?
B16 B15 1.674(12) 10 ?
B16 B11 1.676(15) 10 ?
B16 C01 1.676(15) 10 ?
B16 C17' 1.715(19) . ?
C17' B15 1.674(12) 10 ?
C17' B18 1.694(16) . ?
C17' B18 1.694(16) 10 ?
B18 B18 1.78(3) 10 ?
O4 C41 1.397(11) . ?
C41 C46 1.393(9) 10_556 ?
C41 C46 1.393(9) . ?
C44 C45 1.395(9) . ?
C44 C45 1.395(9) 10_556 ?
C44 C47 1.539(17) . ?
C45 C46 1.368(9) . ?
C46 C4 1.508(10) . ?
C47 C48 1.465(12) 10_556 ?
C47 C48 1.465(12) . ?
C47 C49 1.483(13) 10_556 ?
C47 C49 1.483(13) . ?
C47 C50 1.485(13) . ?
C47 C50 1.485(13) 10_556 ?
C4 C52 1.513(9) . ?
O5 C51 1.397(8) . ?
C51 C56 1.379(9) . ?
C51 C52 1.388(9) . ?
C52 C53 1.393(9) . ?
C53 C54 1.384(9) . ?
C54 C55 1.396(9) . ?
C54 C57 1.522(10) . ?
C55 C56 1.381(9) . ?
C56 C5 1.519(9) . ?
C57 C60 1.520(8) . ?
C57 C59' 1.521(8) . ?
C57 C58 1.523(8) . ?
C57 C60' 1.523(8) . ?
C57 C58' 1.527(8) . ?
C57 C59 1.529(8) . ?
C5 C62 1.498(9) . ?
O6 C61 1.406(8) . ?
C61 C66 1.389(9) . ?
C61 C62 1.389(9) . ?
C62 C63 1.388(9) . ?
C63 C64 1.386(9) . ?
C64 C65 1.396(10) . ?
C64 C67 1.528(10) . ?
C65 C66 1.394(9) . ?
C66 C6 1.502(8) . ?
C67 C69 1.520(12) . ?
C67 C70 1.521(12) . ?
C67 C68 1.526(11) . ?
C6 C66 1.502(8) 10_556 ?
C02 B25 1.688(12) . ?
C02 C02 1.689(19) 10_556 ?
C02 B22 1.697(15) . ?
C02 B24 1.728(13) . ?
C02 B23 1.749(15) . ?
B22 C25' 1.693(12) 10_556 ?
B22 B25 1.693(12) 10_556 ?
B22 B25 1.693(12) . ?
B22 B21 1.697(15) 10_556 ?
B22 C02 1.697(15) 10_556 ?
B22 B26 1.744(19) . ?
B23 B28 1.75(2) . ?
B23 B24 1.749(13) 10_556 ?
B23 B24 1.749(13) . ?
B23 C02 1.749(15) 10_556 ?
B23 B21 1.749(15) 10_556 ?
B24 B25 1.709(13) . ?
B24 B27 1.728(14) . ?
B24 B28 1.747(12) . ?
B25 B26 1.654(12) . ?
B25 B27 1.703(13) . ?
B26 B25 1.654(12) 10_556 ?
B26 B27 1.742(15) 10_556 ?
B26 B27 1.742(15) . ?
B27 B28 1.740(15) . ?
B27 B27 1.77(2) 10_556 ?
B28 B27 1.740(15) 10_556 ?
B28 B24 1.747(12) 10_556 ?
B1C B1C 0.65(3) 10_556 ?
B1C B2C 1.12(3) 6 ?
B1C B1C 1.573(12) 6 ?
B1C B1C 1.573(12) 5 ?
B1C B2C 1.63(4) 2 ?
B1C B2C 1.699(5) 9_556 ?
B1C B2C 1.700(5) . ?
B1C B1C 1.701(5) 9_556 ?
B1C B1C 1.701(5) 8_556 ?
B1C B2C 2.07(2) 11_556 ?
B1C B2C 2.127(15) 10_556 ?
B2C B2C 0.967(19) 6 ?
B2C B2C 0.967(19) 5 ?
B2C B1C 1.12(3) 5 ?
B2C B1C 1.63(4) 3 ?
B2C B2C 1.67(3) 2 ?
B2C B2C 1.67(3) 3 ?
B2C B1C 1.699(5) 8_556 ?
B2C B2C 1.93(4) 4 ?
B2C B1C 2.07(2) 12_556 ?
B2C B1C 2.127(15) 10_556 ?
C1D Cl1 1.61(5) . ?
C1D Cl1 1.61(5) 10_556 ?
O3W O6W 1.31(4) . ?
O3W O7W 1.42(5) . ?
O3W O5W 1.53(5) . ?
O3W O4W 1.57(3) . ?
O4W O5W 1.29(8) . ?
O4W O3W 1.57(3) 4_565 ?
O5W O7W 0.96(5) . ?
O5W O7W 0.96(5) 7_566 ?
O5W O5W 1.28(18) 7_566 ?
O5W O3W 1.53(5) 4_565 ?
O6W O7W 1.12(8) . ?
O6W O3W 1.31(4) 10_556 ?
O7W O5W 0.96(5) 7_566 ?
O7W O3W 1.42(5) 10_556 ?
O7W O7W 1.4(2) 7_566 ?
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
C12 C11 C12 C13 4.7(14) 10 . . . ?
O1 C11 C12 C13 -176.9(7) . . . . ?
C12 C11 C12 C1 -172.0(6) 10 . . . ?
O1 C11 C12 C1 6.5(12) . . . . ?
C11 C12 C13 C14 0.8(13) . . . . ?
C1 C12 C13 C14 177.5(9) . . . . ?
C12 C13 C14 C13 -5.8(17) . . . 10 ?
C12 C13 C14 C17 174.4(8) . . . . ?
C13 C14 C17 C19' -29.6(10) 10 . . 10 ?
C13 C14 C17 C19' 150.3(10) . . . 10 ?
C13 C14 C17 C19' -150.3(10) 10 . . . ?
C13 C14 C17 C19' 29.6(10) . . . . ?
C13 C14 C17 C19 150.4(10) 10 . . . ?
C13 C14 C17 C19 -29.8(10) . . . . ?
C13 C14 C17 C19 29.8(10) 10 . . 10 ?
C13 C14 C17 C19 -150.4(10) . . . 10 ?
C13 C14 C17 C18 -89.9(10) 10 . . . ?
C13 C14 C17 C18 89.9(10) . . . . ?
C13 C14 C17 C18' 90.1(10) 10 . . . ?
C13 C14 C17 C18' -90.1(10) . . . . ?
C11 C12 C1 C26 -95.0(9) . . . . ?
C13 C12 C1 C26 88.5(8) . . . . ?
C26 C21 C22 C23 7.0(9) . . . . ?
O2 C21 C22 C23 -175.6(6) . . . . ?
C26 C21 C22 C2 -171.7(6) . . . . ?
O2 C21 C22 C2 5.7(9) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C2 C22 C23 C24 178.2(6) . . . . ?
C22 C23 C24 C25 -4.8(10) . . . . ?
C22 C23 C24 C27 175.8(6) . . . . ?
C23 C24 C25 C26 3.9(10) . . . . ?
C27 C24 C25 C26 -176.6(6) . . . . ?
C22 C21 C26 C25 -7.8(9) . . . . ?
O2 C21 C26 C25 174.9(6) . . . . ?
C22 C21 C26 C1 170.0(6) . . . . ?
O2 C21 C26 C1 -7.4(9) . . . . ?
C24 C25 C26 C21 2.1(10) . . . . ?
C24 C25 C26 C1 -175.7(6) . . . . ?
C12 C1 C26 C21 98.5(8) . . . . ?
C12 C1 C26 C25 -83.8(8) . . . . ?
C25 C24 C27 C30 -111.9(8) . . . . ?
C23 C24 C27 C30 67.6(9) . . . . ?
C25 C24 C27 C29 127.6(8) . . . . ?
C23 C24 C27 C29 -52.9(9) . . . . ?
C25 C24 C27 C28 7.7(10) . . . . ?
C23 C24 C27 C28 -172.9(7) . . . . ?
C21 C22 C2 C36 -97.6(7) . . . . ?
C23 C22 C2 C36 83.7(8) . . . . ?
O3 C31 C32 C33 -174.8(5) . . . . ?
C36 C31 C32 C33 7.2(9) . . . . ?
O3 C31 C32 C3 8.7(9) . . . . ?
C36 C31 C32 C3 -169.4(6) . . . . ?
C31 C32 C33 C34 -2.3(9) . . . . ?
C3 C32 C33 C34 174.3(6) . . . . ?
C32 C33 C34 C35 -3.4(9) . . . . ?
C32 C33 C34 C37 178.1(6) . . . . ?
C33 C34 C35 C36 4.5(9) . . . . ?
C37 C34 C35 C36 -177.0(6) . . . . ?
C32 C31 C36 C35 -6.1(9) . . . . ?
O3 C31 C36 C35 175.8(5) . . . . ?
C32 C31 C36 C2 172.5(6) . . . . ?
O3 C31 C36 C2 -5.5(9) . . . . ?
C34 C35 C36 C31 0.1(9) . . . . ?
C34 C35 C36 C2 -178.6(6) . . . . ?
C22 C2 C36 C31 95.4(7) . . . . ?
C22 C2 C36 C35 -86.0(7) . . . . ?
C35 C34 C37 C40 -93.7(8) . . . . ?
C33 C34 C37 C40 84.7(8) . . . . ?
C35 C34 C37 C39 147.3(6) . . . . ?
C33 C34 C37 C39 -34.3(9) . . . . ?
C35 C34 C37 C38 27.6(9) . . . . ?
C33 C34 C37 C38 -154.1(6) . . . . ?
C31 C32 C3 C32 -97.3(9) . . . 10 ?
C33 C32 C3 C32 86.2(9) . . . 10 ?
B14 B12 B13 B11 40.0(6) 10 . . 10 ?
B14 B12 B13 B11 -98.5(8) . . . 10 ?
B18 B12 B13 B11 3.1(8) 10 . . 10 ?
B18 B12 B13 B11 -61.6(7) . . . 10 ?
B14 B12 B13 C01 40.0(6) 10 . . 10 ?
B14 B12 B13 C01 -98.5(8) . . . 10 ?
B18 B12 B13 C01 3.1(8) 10 . . 10 ?
B18 B12 B13 C01 -61.6(7) . . . 10 ?
B14 B12 B13 C01 98.5(8) 10 . . . ?
B14 B12 B13 C01 -40.0(6) . . . . ?
B18 B12 B13 C01 61.6(7) 10 . . . ?
B18 B12 B13 C01 -3.1(8) . . . . ?
B14 B12 B13 B14 -138.6(11) . . . 10 ?
B18 B12 B13 B14 -36.9(7) 10 . . 10 ?
B18 B12 B13 B14 -101.7(9) . . . 10 ?
B14 B12 B13 B14 138.6(11) 10 . . . ?
B18 B12 B13 B14 101.7(9) 10 . . . ?
B18 B12 B13 B14 36.9(7) . . . . ?
C01 C01 B13 B12 -99.2(6) 10 . . . ?
B15 C01 B13 B12 2.4(9) . . . . ?
B16 C01 B13 B12 -61.9(9) . . . . ?
B14 C01 B13 B12 40.7(7) . . . . ?
C01 C01 B13 B11 0.000(1) 10 . . 10 ?
B15 C01 B13 B11 101.7(7) . . . 10 ?
B16 C01 B13 B11 37.4(9) . . . 10 ?
B14 C01 B13 B11 140.0(7) . . . 10 ?
B15 C01 B13 C01 101.7(7) . . . 10 ?
B16 C01 B13 C01 37.4(9) . . . 10 ?
B14 C01 B13 C01 140.0(7) . . . 10 ?
C01 C01 B13 B14 -35.2(5) 10 . . 10 ?
B15 C01 B13 B14 66.5(10) . . . 10 ?
B16 C01 B13 B14 2.2(12) . . . 10 ?
B14 C01 B13 B14 104.8(12) . . . 10 ?
C01 C01 B13 B14 -140.0(7) 10 . . . ?
B15 C01 B13 B14 -38.3(7) . . . . ?
B16 C01 B13 B14 -102.6(9) . . . . ?
C01 C01 B14 B15 -100.2(5) 10 . . . ?
B16 C01 B14 B15 -34.0(7) . . . . ?
B13 C01 B14 B15 -137.7(9) . . . . ?
C01 C01 B14 B13 37.4(6) 10 . . . ?
B15 C01 B14 B13 137.7(9) . . . . ?
B16 C01 B14 B13 103.7(9) . . . . ?
C01 C01 B14 B12 -1.7(8) 10 . . . ?
B15 C01 B14 B12 98.6(9) . . . . ?
B16 C01 B14 B12 64.6(10) . . . . ?
B13 C01 B14 B12 -39.1(8) . . . . ?
C01 C01 B14 B18 -64.4(7) 10 . . . ?
B15 C01 B14 B18 35.9(7) . . . . ?
B16 C01 B14 B18 1.9(10) . . . . ?
B13 C01 B14 B18 -101.8(9) . . . . ?
B12 B13 B14 C01 -134.6(9) . . . . ?
B11 B13 B14 C01 -33.5(7) 10 . . . ?
C01 B13 B14 C01 -33.5(7) 10 . . . ?
B14 B13 B14 C01 -96.4(10) 10 . . . ?
B12 B13 B14 B15 -97.8(9) . . . . ?
B11 B13 B14 B15 3.3(11) 10 . . . ?
C01 B13 B14 B15 3.3(11) 10 . . . ?
C01 B13 B14 B15 36.8(7) . . . . ?
B14 B13 B14 B15 -59.6(13) 10 . . . ?
B11 B13 B14 B12 101.1(9) 10 . . . ?
C01 B13 B14 B12 101.1(9) 10 . . . ?
C01 B13 B14 B12 134.6(9) . . . . ?
B14 B13 B14 B12 38.2(10) 10 . . . ?
B12 B13 B14 B18 -36.9(8) . . . . ?
B11 B13 B14 B18 64.3(11) 10 . . . ?
C01 B13 B14 B18 64.3(11) 10 . . . ?
C01 B13 B14 B18 97.7(9) . . . . ?
B14 B13 B14 B18 1.3(14) 10 . . . ?
B13 B12 B14 C01 39.8(8) . . . . ?
B14 B12 B14 C01 2.6(13) 10 . . . ?
B18 B12 B14 C01 -60.9(11) 10 . . . ?
B18 B12 B14 C01 -99.1(8) . . . . ?
B13 B12 B14 B15 100.5(9) . . . . ?
B14 B12 B14 B15 63.4(12) 10 . . . ?
B18 B12 B14 B15 -0.2(12) 10 . . . ?
B18 B12 B14 B15 -38.3(7) . . . . ?
B14 B12 B14 B13 -37.1(10) 10 . . . ?
B18 B12 B14 B13 -100.7(10) 10 . . . ?
B18 B12 B14 B13 -138.8(9) . . . . ?
B13 B12 B14 B18 138.8(9) . . . . ?
B14 B12 B14 B18 101.7(10) 10 . . . ?
B18 B12 B14 B18 38.1(9) 10 . . . ?
C01 C01 B15 B18 65.2(7) 10 . . . ?
B16 C01 B15 B18 104.3(9) . . . . ?
B14 C01 B15 B18 -38.7(8) . . . . ?
B13 C01 B15 B18 -0.8(10) . . . . ?
C01 C01 B15 C17' 0.3(8) 10 . . . ?
B16 C01 B15 C17' 39.4(8) . . . . ?
B14 C01 B15 C17' -103.6(9) . . . . ?
B13 C01 B15 C17' -65.6(9) . . . . ?
C01 C01 B15 B16 -39.1(5) 10 . . . ?
B14 C01 B15 B16 -143.0(8) . . . . ?
B13 C01 B15 B16 -105.0(8) . . . . ?
C01 C01 B15 B14 103.9(6) 10 . . . ?
B16 C01 B15 B14 143.0(8) . . . . ?
B13 C01 B15 B14 38.0(7) . . . . ?
B13 B14 B15 C01 -37.5(8) . . . . ?
B12 B14 B15 C01 -98.8(9) . . . . ?
B18 B14 B15 C01 -138.2(9) . . . . ?
C01 B14 B15 B18 138.2(9) . . . . ?
B13 B14 B15 B18 100.7(9) . . . . ?
B12 B14 B15 B18 39.4(8) . . . . ?
C01 B14 B15 C17' 100.5(9) . . . . ?
B13 B14 B15 C17' 63.0(10) . . . . ?
B12 B14 B15 C17' 1.8(11) . . . . ?
B18 B14 B15 C17' -37.7(8) . . . . ?
C01 B14 B15 B16 34.0(8) . . . . ?
B13 B14 B15 B16 -3.5(11) . . . . ?
B12 B14 B15 B16 -64.7(10) . . . . ?
B18 B14 B15 B16 -104.2(9) . . . . ?
C01 B15 B16 C15' 98.6(9) . . . 10 ?
B18 B15 B16 C15' -2.6(13) . . . 10 ?
C17' B15 B16 C15' -38.3(9) . . . 10 ?
B14 B15 B16 C15' 64.4(11) . . . 10 ?
C01 B15 B16 B15 98.6(9) . . . 10 ?
B18 B15 B16 B15 -2.6(13) . . . 10 ?
C17' B15 B16 B15 -38.3(9) . . . 10 ?
B14 B15 B16 B15 64.4(11) . . . 10 ?
B18 B15 B16 C01 -101.3(9) . . . . ?
C17' B15 B16 C01 -136.9(9) . . . . ?
B14 B15 B16 C01 -34.2(8) . . . . ?
C01 B15 B16 B11 36.4(7) . . . 10 ?
B18 B15 B16 B11 -64.9(10) . . . 10 ?
C17' B15 B16 B11 -100.5(9) . . . 10 ?
B14 B15 B16 B11 2.1(10) . . . 10 ?
C01 B15 B16 C01 36.4(7) . . . 10 ?
B18 B15 B16 C01 -64.9(10) . . . 10 ?
C17' B15 B16 C01 -100.5(9) . . . 10 ?
B14 B15 B16 C01 2.1(10) . . . 10 ?
C01 B15 B16 C17' 136.9(9) . . . . ?
B18 B15 B16 C17' 35.6(9) . . . . ?
B14 B15 B16 C17' 102.7(9) . . . . ?
C01 C01 B16 B15 137.1(6) 10 . . . ?
B14 C01 B16 B15 34.3(7) . . . . ?
B13 C01 B16 B15 99.4(9) . . . . ?
C01 C01 B16 C15' 37.6(5) 10 . . 10 ?
B15 C01 B16 C15' -99.5(10) . . . 10 ?
B14 C01 B16 C15' -65.2(9) . . . 10 ?
B13 C01 B16 C15' -0.1(11) . . . 10 ?
C01 C01 B16 B15 37.6(5) 10 . . 10 ?
B15 C01 B16 B15 -99.5(10) . . . 10 ?
B14 C01 B16 B15 -65.2(9) . . . 10 ?
B13 C01 B16 B15 -0.1(11) . . . 10 ?
C01 C01 B16 B11 0.000(2) 10 . . 10 ?
B15 C01 B16 B11 -137.1(6) . . . 10 ?
B14 C01 B16 B11 -102.8(7) . . . 10 ?
B13 C01 B16 B11 -37.7(9) . . . 10 ?
B15 C01 B16 C01 -137.1(6) . . . 10 ?
B14 C01 B16 C01 -102.8(7) . . . 10 ?
B13 C01 B16 C01 -37.7(9) . . . 10 ?
C01 C01 B16 C17' 99.3(6) 10 . . . ?
B15 C01 B16 C17' -37.8(6) . . . . ?
B14 C01 B16 C17' -3.5(9) . . . . ?
B13 C01 B16 C17' 61.6(9) . . . . ?
C01 B15 C17' B15 -0.5(12) . . . 10 ?
B18 B15 C17' B15 -103.5(9) . . . 10 ?
B16 B15 C17' B15 38.3(9) . . . 10 ?
B14 B15 C17' B15 -65.4(11) . . . 10 ?
C01 B15 C17' B18 103.0(9) . . . . ?
B16 B15 C17' B18 141.7(9) . . . . ?
B14 B15 C17' B18 38.1(8) . . . . ?
C01 B15 C17' B18 62.2(10) . . . 10 ?
B18 B15 C17' B18 -40.8(8) . . . 10 ?
B16 B15 C17' B18 100.9(9) . . . 10 ?
B14 B15 C17' B18 -2.7(11) . . . 10 ?
C01 B15 C17' B16 -38.7(8) . . . . ?
B18 B15 C17' B16 -141.7(9) . . . . ?
B14 B15 C17' B16 -103.6(9) . . . . ?
B15 B16 C17' B15 -136.0(10) . . . 10 ?
C15' B16 C17' B15 0.000(3) 10 . . 10 ?
C01 B16 C17' B15 -97.9(8) . . . 10 ?
B11 B16 C17' B15 -38.1(6) 10 . . 10 ?
C01 B16 C17' B15 -38.1(6) 10 . . 10 ?
C15' B16 C17' B15 136.0(10) 10 . . . ?
B15 B16 C17' B15 136.0(10) 10 . . . ?
C01 B16 C17' B15 38.1(6) . . . . ?
B11 B16 C17' B15 97.9(8) 10 . . . ?
C01 B16 C17' B15 97.9(8) 10 . . . ?
B15 B16 C17' B18 -34.3(7) . . . . ?
C15' B16 C17' B18 101.6(9) 10 . . . ?
B15 B16 C17' B18 101.6(9) 10 . . . ?
C01 B16 C17' B18 3.7(8) . . . . ?
B11 B16 C17' B18 63.6(7) 10 . . . ?
C01 B16 C17' B18 63.6(7) 10 . . . ?
B15 B16 C17' B18 -101.6(9) . . . 10 ?
C15' B16 C17' B18 34.3(7) 10 . . 10 ?
B15 B16 C17' B18 34.3(7) 10 . . 10 ?
C01 B16 C17' B18 -63.6(7) . . . 10 ?
B11 B16 C17' B18 -3.7(8) 10 . . 10 ?
C01 B16 C17' B18 -3.7(8) 10 . . 10 ?
C01 B15 B18 C17' -100.8(9) . . . . ?
B16 B15 B18 C17' -36.0(9) . . . . ?
B14 B15 B18 C17' -139.1(8) . . . . ?
C01 B15 B18 B14 38.2(8) . . . . ?
C17' B15 B18 B14 139.1(8) . . . . ?
B16 B15 B18 B14 103.1(9) . . . . ?
C01 B15 B18 B12 -1.2(10) . . . . ?
C17' B15 B18 B12 99.6(9) . . . . ?
B16 B15 B18 B12 63.7(10) . . . . ?
B14 B15 B18 B12 -39.4(7) . . . . ?
C01 B15 B18 B18 -63.2(7) . . . 10 ?
C17' B15 B18 B18 37.6(5) . . . 10 ?
B16 B15 B18 B18 1.7(8) . . . 10 ?
B14 B15 B18 B18 -101.4(6) . . . 10 ?
B15 C17' B18 B15 97.1(10) 10 . . . ?
B18 C17' B18 B15 136.3(6) 10 . . . ?
B16 C17' B18 B15 34.2(7) . . . . ?
B15 C17' B18 B14 60.4(10) 10 . . . ?
B15 C17' B18 B14 -36.8(7) . . . . ?
B18 C17' B18 B14 99.5(8) 10 . . . ?
B16 C17' B18 B14 -2.6(10) . . . . ?
B15 C17' B18 B12 -2.5(12) 10 . . . ?
B15 C17' B18 B12 -99.6(9) . . . . ?
B18 C17' B18 B12 36.7(10) 10 . . . ?
B16 C17' B18 B12 -65.4(10) . . . . ?
B15 C17' B18 B18 -39.1(5) 10 . . 10 ?
B15 C17' B18 B18 -136.3(6) . . . 10 ?
B16 C17' B18 B18 -102.1(7) . . . 10 ?
C01 B14 B18 B15 -36.1(7) . . . . ?
B13 B14 B18 B15 -98.9(9) . . . . ?
B12 B14 B18 B15 -135.1(9) . . . . ?
C01 B14 B18 C17' 0.5(11) . . . . ?
B15 B14 B18 C17' 36.5(7) . . . . ?
B13 B14 B18 C17' -62.4(11) . . . . ?
B12 B14 B18 C17' -98.6(9) . . . . ?
C01 B14 B18 B12 99.0(9) . . . . ?
B15 B14 B18 B12 135.1(9) . . . . ?
B13 B14 B18 B12 36.2(8) . . . . ?
C01 B14 B18 B18 62.1(7) . . . 10 ?
B15 B14 B18 B18 98.1(5) . . . 10 ?
B13 B14 B18 B18 -0.8(8) . . . 10 ?
B12 B14 B18 B18 -37.0(6) . . . 10 ?
B13 B12 B18 B15 2.7(9) . . . . ?
B14 B12 B18 B15 -61.0(11) 10 . . . ?
B14 B12 B18 B15 39.6(8) . . . . ?
B18 B12 B18 B15 -98.6(8) 10 . . . ?
B13 B12 B18 C17' 65.1(9) . . . . ?
B14 B12 B18 C17' 1.4(12) 10 . . . ?
B14 B12 B18 C17' 102.0(9) . . . . ?
B18 B12 B18 C17' -36.2(10) 10 . . . ?
B13 B12 B18 B14 -36.9(7) . . . . ?
B14 B12 B18 B14 -100.6(12) 10 . . . ?
B18 B12 B18 B14 -138.2(7) 10 . . . ?
B13 B12 B18 B18 101.3(7) . . . 10 ?
B14 B12 B18 B18 37.6(6) 10 . . 10 ?
B14 B12 B18 B18 138.2(7) . . . 10 ?
C45 C44 C45 C46 1.3(16) 10_556 . . . ?
C47 C44 C45 C46 -176.9(7) . . . . ?
C44 C45 C46 C41 1.6(13) . . . . ?
C44 C45 C46 C4 -174.9(8) . . . . ?
C46 C41 C46 C45 -4.6(15) 10_556 . . . ?
O4 C41 C46 C45 177.4(8) . . . . ?
C46 C41 C46 C4 171.8(6) 10_556 . . . ?
O4 C41 C46 C4 -6.2(13) . . . . ?
C45 C44 C47 C48 -177.3(10) . . . 10_556 ?
C45 C44 C47 C48 4.6(10) 10_556 . . 10_556 ?
C45 C44 C47 C48 -4.6(10) . . . . ?
C45 C44 C47 C48 177.3(10) 10_556 . . . ?
C45 C44 C47 C49 61.5(10) . . . 10_556 ?
C45 C44 C47 C49 -116.6(10) 10_556 . . 10_556 ?
C45 C44 C47 C49 116.6(10) . . . . ?
C45 C44 C47 C49 -61.5(10) 10_556 . . . ?
C45 C44 C47 C50 -125.5(10) . . . . ?
C45 C44 C47 C50 56.4(10) 10_556 . . . ?
C45 C44 C47 C50 -56.4(10) . . . 10_556 ?
C45 C44 C47 C50 125.5(10) 10_556 . . 10_556 ?
C45 C46 C4 C52 -90.1(9) . . . . ?
C41 C46 C4 C52 93.5(9) . . . . ?
C56 C51 C52 C53 8.5(10) . . . . ?
O5 C51 C52 C53 -174.5(6) . . . . ?
C56 C51 C52 C4 -167.7(6) . . . . ?
O5 C51 C52 C4 9.3(9) . . . . ?
C46 C4 C52 C51 -98.7(8) . . . . ?
C46 C4 C52 C53 85.2(8) . . . . ?
C51 C52 C53 C54 -1.8(10) . . . . ?
C4 C52 C53 C54 174.4(6) . . . . ?
C52 C53 C54 C55 -5.0(10) . . . . ?
C52 C53 C54 C57 179.5(5) . . . . ?
C53 C54 C55 C56 5.8(10) . . . . ?
C57 C54 C55 C56 -178.7(6) . . . . ?
C52 C51 C56 C55 -7.8(10) . . . . ?
O5 C51 C56 C55 175.2(6) . . . . ?
C52 C51 C56 C5 170.2(6) . . . . ?
O5 C51 C56 C5 -6.8(9) . . . . ?
C54 C55 C56 C51 0.4(10) . . . . ?
C54 C55 C56 C5 -177.7(6) . . . . ?
C53 C54 C57 C60 -131.6(8) . . . . ?
C55 C54 C57 C60 53.1(8) . . . . ?
C53 C54 C57 C59' 70.9(8) . . . . ?
C55 C54 C57 C59' -104.4(8) . . . . ?
C53 C54 C57 C58 -10.9(8) . . . . ?
C55 C54 C57 C58 173.9(8) . . . . ?
C53 C54 C57 C60' -168.6(8) . . . . ?
C55 C54 C57 C60' 16.1(8) . . . . ?
C53 C54 C57 C58' -48.9(8) . . . . ?
C55 C54 C57 C58' 135.9(8) . . . . ?
C53 C54 C57 C59 108.6(8) . . . . ?
C55 C54 C57 C59 -66.7(8) . . . . ?
C51 C56 C5 C62 97.9(8) . . . . ?
C55 C56 C5 C62 -84.1(8) . . . . ?
C66 C61 C62 C63 4.6(10) . . . . ?
O6 C61 C62 C63 -177.4(6) . . . . ?
C66 C61 C62 C5 -172.7(6) . . . . ?
O6 C61 C62 C5 5.3(9) . . . . ?
C56 C5 C62 C63 87.3(8) . . . . ?
C56 C5 C62 C61 -95.4(8) . . . . ?
C61 C62 C63 C64 -0.8(10) . . . . ?
C5 C62 C63 C64 176.5(6) . . . . ?
C62 C63 C64 C65 -2.2(10) . . . . ?
C62 C63 C64 C67 177.7(7) . . . . ?
C63 C64 C65 C66 1.8(10) . . . . ?
C67 C64 C65 C66 -178.1(7) . . . . ?
C62 C61 C66 C65 -5.0(10) . . . . ?
O6 C61 C66 C65 177.0(6) . . . . ?
C62 C61 C66 C6 168.7(7) . . . . ?
O6 C61 C66 C6 -9.3(10) . . . . ?
C64 C65 C66 C61 1.7(10) . . . . ?
C64 C65 C66 C6 -172.3(7) . . . . ?
C63 C64 C67 C69 -69.4(10) . . . . ?
C65 C64 C67 C69 110.5(9) . . . . ?
C63 C64 C67 C70 53.0(10) . . . . ?
C65 C64 C67 C70 -127.0(8) . . . . ?
C63 C64 C67 C68 171.0(7) . . . . ?
C65 C64 C67 C68 -9.1(11) . . . . ?
C61 C66 C6 C66 95.3(10) . . . 10_556 ?
C65 C66 C6 C66 -91.1(10) . . . 10_556 ?
B25 C02 B22 C25' 95.4(9) . . . 10_556 ?
C02 C02 B22 C25' -39.5(4) 10_556 . . 10_556 ?
B24 C02 B22 C25' 61.3(9) . . . 10_556 ?
B23 C02 B22 C25' -3.6(10) . . . 10_556 ?
B25 C02 B22 B25 95.4(9) . . . 10_556 ?
C02 C02 B22 B25 -39.5(4) 10_556 . . 10_556 ?
B24 C02 B22 B25 61.3(9) . . . 10_556 ?
B23 C02 B22 B25 -3.6(10) . . . 10_556 ?
C02 C02 B22 B25 -134.9(6) 10_556 . . . ?
B24 C02 B22 B25 -34.1(7) . . . . ?
B23 C02 B22 B25 -99.0(8) . . . . ?
B25 C02 B22 B21 134.9(6) . . . 10_556 ?
C02 C02 B22 B21 0.0 10_556 . . 10_556 ?
B24 C02 B22 B21 100.8(6) . . . 10_556 ?
B23 C02 B22 B21 35.9(9) . . . 10_556 ?
B25 C02 B22 C02 134.9(6) . . . 10_556 ?
B24 C02 B22 C02 100.8(6) . . . 10_556 ?
B23 C02 B22 C02 35.9(9) . . . 10_556 ?
B25 C02 B22 B26 35.4(6) . . . . ?
C02 C02 B22 B26 -99.5(6) 10_556 . . . ?
B24 C02 B22 B26 1.3(8) . . . . ?
B23 C02 B22 B26 -63.6(8) . . . . ?
B25 C02 B23 B28 0.0(8) . . . . ?
C02 C02 B23 B28 99.4(6) 10_556 . . . ?
B22 C02 B23 B28 63.9(8) . . . . ?
B24 C02 B23 B28 -38.4(6) . . . . ?
B25 C02 B23 B24 -62.6(8) . . . 10_556 ?
C02 C02 B23 B24 36.8(4) 10_556 . . 10_556 ?
B22 C02 B23 B24 1.3(10) . . . 10_556 ?
B24 C02 B23 B24 -101.0(10) . . . 10_556 ?
B25 C02 B23 B24 38.4(6) . . . . ?
C02 C02 B23 B24 137.7(6) 10_556 . . . ?
B22 C02 B23 B24 102.3(8) . . . . ?
B25 C02 B23 C02 -99.4(6) . . . 10_556 ?
B22 C02 B23 C02 -35.5(8) . . . 10_556 ?
B24 C02 B23 C02 -137.7(6) . . . 10_556 ?
B25 C02 B23 B21 -99.4(6) . . . 10_556 ?
C02 C02 B23 B21 0.000(5) 10_556 . . 10_556 ?
B22 C02 B23 B21 -35.5(8) . . . 10_556 ?
B24 C02 B23 B21 -137.7(6) . . . 10_556 ?
C02 C02 B24 B25 98.4(5) 10_556 . . . ?
B22 C02 B24 B25 34.1(6) . . . . ?
B23 C02 B24 B25 136.9(8) . . . . ?
B25 C02 B24 B27 -34.9(7) . . . . ?
C02 C02 B24 B27 63.5(7) 10_556 . . . ?
B22 C02 B24 B27 -0.8(9) . . . . ?
B23 C02 B24 B27 102.0(8) . . . . ?
B25 C02 B24 B28 -98.3(8) . . . . ?
C02 C02 B24 B28 0.1(8) 10_556 . . . ?
B22 C02 B24 B28 -64.2(9) . . . . ?
B23 C02 B24 B28 38.6(8) . . . . ?
B25 C02 B24 B23 -136.9(8) . . . . ?
C02 C02 B24 B23 -38.5(5) 10_556 . . . ?
B22 C02 B24 B23 -102.8(8) . . . . ?
B28 B23 B24 B25 98.9(8) . . . . ?
B24 B23 B24 B25 60.4(10) 10_556 . . . ?
C02 B23 B24 B25 -37.6(6) . . . . ?
C02 B23 B24 B25 -1.5(9) 10_556 . . . ?
B21 B23 B24 B25 -1.5(9) 10_556 . . . ?
B28 B23 B24 C02 136.6(8) . . . . ?
B24 B23 B24 C02 98.0(9) 10_556 . . . ?
C02 B23 B24 C02 36.1(6) 10_556 . . . ?
B21 B23 B24 C02 36.1(6) 10_556 . . . ?
B28 B23 B24 B27 36.3(8) . . . . ?
B24 B23 B24 B27 -2.3(12) 10_556 . . . ?
C02 B23 B24 B27 -100.3(8) . . . . ?
C02 B23 B24 B27 -64.1(9) 10_556 . . . ?
B21 B23 B24 B27 -64.1(9) 10_556 . . . ?
B24 B23 B24 B28 -38.6(9) 10_556 . . . ?
C02 B23 B24 B28 -136.6(8) . . . . ?
C02 B23 B24 B28 -100.4(8) 10_556 . . . ?
B21 B23 B24 B28 -100.4(8) 10_556 . . . ?
C02 C02 B25 B26 0.9(8) 10_556 . . . ?
B22 C02 B25 B26 -38.9(8) . . . . ?
B24 C02 B25 B26 103.7(8) . . . . ?
B23 C02 B25 B26 65.2(9) . . . . ?
C02 C02 B25 B22 39.8(5) 10_556 . . . ?
B24 C02 B25 B22 142.6(8) . . . . ?
B23 C02 B25 B22 104.1(7) . . . . ?
C02 C02 B25 B27 -66.5(6) 10_556 . . . ?
B22 C02 B25 B27 -106.3(8) . . . . ?
B24 C02 B25 B27 36.3(7) . . . . ?
B23 C02 B25 B27 -2.3(9) . . . . ?
C02 C02 B25 B24 -102.8(5) 10_556 . . . ?
B22 C02 B25 B24 -142.6(8) . . . . ?
B23 C02 B25 B24 -38.6(6) . . . . ?
C25' B22 B25 B26 37.5(8) 10_556 . . . ?
B25 B22 B25 B26 37.5(8) 10_556 . . . ?
C02 B22 B25 B26 138.6(8) . . . . ?
B21 B22 B25 B26 99.2(8) 10_556 . . . ?
C02 B22 B25 B26 99.2(8) 10_556 . . . ?
C25' B22 B25 C02 -101.2(9) 10_556 . . . ?
B25 B22 B25 C02 -101.2(9) 10_556 . . . ?
B21 B22 B25 C02 -39.4(7) 10_556 . . . ?
C02 B22 B25 C02 -39.4(7) 10_556 . . . ?
B26 B22 B25 C02 -138.6(8) . . . . ?
C25' B22 B25 B27 0.2(12) 10_556 . . . ?
B25 B22 B25 B27 0.2(12) 10_556 . . . ?
C02 B22 B25 B27 101.3(8) . . . . ?
B21 B22 B25 B27 61.9(10) 10_556 . . . ?
C02 B22 B25 B27 61.9(10) 10_556 . . . ?
B26 B22 B25 B27 -37.3(8) . . . . ?
C25' B22 B25 B24 -66.3(10) 10_556 . . . ?
B25 B22 B25 B24 -66.3(10) 10_556 . . . ?
C02 B22 B25 B24 34.8(7) . . . . ?
B21 B22 B25 B24 -4.6(10) 10_556 . . . ?
C02 B22 B25 B24 -4.6(10) 10_556 . . . ?
B26 B22 B25 B24 -103.8(9) . . . . ?
C02 B24 B25 B26 -102.5(8) . . . . ?
B27 B24 B25 B26 38.2(7) . . . . ?
B28 B24 B25 B26 -1.4(9) . . . . ?
B23 B24 B25 B26 -64.2(9) . . . . ?
B27 B24 B25 C02 140.7(7) . . . . ?
B28 B24 B25 C02 101.1(8) . . . . ?
B23 B24 B25 C02 38.3(7) . . . . ?
C02 B24 B25 B22 -34.5(7) . . . . ?
B27 B24 B25 B22 106.3(8) . . . . ?
B28 B24 B25 B22 66.7(9) . . . . ?
B23 B24 B25 B22 3.9(10) . . . . ?
C02 B24 B25 B27 -140.7(7) . . . . ?
B28 B24 B25 B27 -39.6(7) . . . . ?
B23 B24 B25 B27 -102.4(8) . . . . ?
C02 B25 B26 B25 -1.5(12) . . . 10_556 ?
B22 B25 B26 B25 -39.3(9) . . . 10_556 ?
B27 B25 B26 B25 102.1(9) . . . 10_556 ?
B24 B25 B26 B25 64.6(11) . . . 10_556 ?
C02 B25 B26 B27 -64.6(9) . . . 10_556 ?
B22 B25 B26 B27 -102.4(9) . . . 10_556 ?
B27 B25 B26 B27 38.9(7) . . . 10_556 ?
B24 B25 B26 B27 1.4(10) . . . 10_556 ?
C02 B25 B26 B27 -103.5(8) . . . . ?
B22 B25 B26 B27 -141.4(8) . . . . ?
B24 B25 B26 B27 -37.5(7) . . . . ?
C02 B25 B26 B22 37.8(8) . . . . ?
B27 B25 B26 B22 141.4(8) . . . . ?
B24 B25 B26 B22 103.8(8) . . . . ?
C25' B22 B26 B25 -135.2(10) 10_556 . . . ?
B25 B22 B26 B25 -135.2(10) 10_556 . . . ?
C02 B22 B26 B25 -36.4(6) . . . . ?
B21 B22 B26 B25 -98.8(8) 10_556 . . . ?
C02 B22 B26 B25 -98.8(8) 10_556 . . . ?
C25' B22 B26 B25 0.000(3) 10_556 . . 10_556 ?
B25 B22 B26 B25 135.2(10) . . . 10_556 ?
C02 B22 B26 B25 98.8(8) . . . 10_556 ?
B21 B22 B26 B25 36.4(6) 10_556 . . 10_556 ?
C02 B22 B26 B25 36.4(6) 10_556 . . 10_556 ?
C25' B22 B26 B27 -35.1(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 -35.1(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 100.1(8) . . . 10_556 ?
C02 B22 B26 B27 63.7(6) . . . 10_556 ?
B21 B22 B26 B27 1.4(8) 10_556 . . 10_556 ?
C02 B22 B26 B27 1.4(8) 10_556 . . 10_556 ?
C25' B22 B26 B27 -100.1(8) 10_556 . . . ?
B25 B22 B26 B27 -100.1(8) 10_556 . . . ?
B25 B22 B26 B27 35.1(6) . . . . ?
C02 B22 B26 B27 -1.4(8) . . . . ?
B21 B22 B26 B27 -63.7(6) 10_556 . . . ?
C02 B22 B26 B27 -63.7(6) 10_556 . . . ?
B26 B25 B27 B24 -139.5(8) . . . . ?
C02 B25 B27 B24 -36.4(7) . . . . ?
B22 B25 B27 B24 -102.1(9) . . . . ?
B26 B25 B27 B28 -99.5(8) . . . . ?
C02 B25 B27 B28 3.5(9) . . . . ?
B22 B25 B27 B28 -62.1(9) . . . . ?
B24 B25 B27 B28 40.0(6) . . . . ?
C02 B25 B27 B26 103.1(8) . . . . ?
B22 B25 B27 B26 37.4(8) . . . . ?
B24 B25 B27 B26 139.5(8) . . . . ?
B26 B25 B27 B27 -37.5(5) . . . 10_556 ?
C02 B25 B27 B27 65.6(6) . . . 10_556 ?
B22 B25 B27 B27 -0.1(8) . . . 10_556 ?
B24 B25 B27 B27 102.0(5) . . . 10_556 ?
C02 B24 B27 B25 34.7(6) . . . . ?
B28 B24 B27 B25 135.0(7) . . . . ?
B23 B24 B27 B25 98.7(8) . . . . ?
B25 B24 B27 B28 -135.0(7) . . . . ?
C02 B24 B27 B28 -100.3(8) . . . . ?
B23 B24 B27 B28 -36.3(8) . . . . ?
B25 B24 B27 B26 -34.8(6) . . . . ?
C02 B24 B27 B26 -0.1(9) . . . . ?
B28 B24 B27 B26 100.2(7) . . . . ?
B23 B24 B27 B26 63.9(9) . . . . ?
B25 B24 B27 B27 -97.3(5) . . . 10_556 ?
C02 B24 B27 B27 -62.6(6) . . . 10_556 ?
B28 B24 B27 B27 37.7(5) . . . 10_556 ?
B23 B24 B27 B27 1.4(7) . . . 10_556 ?
B25 B26 B27 B25 -98.3(10) 10_556 . . . ?
B27 B26 B27 B25 -136.9(6) 10_556 . . . ?
B22 B26 B27 B25 -34.9(6) . . . . ?
B25 B26 B27 B24 35.8(7) . . . . ?
B25 B26 B27 B24 -62.5(9) 10_556 . . . ?
B27 B26 B27 B24 -101.1(6) 10_556 . . . ?
B22 B26 B27 B24 0.9(8) . . . . ?
B25 B26 B27 B28 99.2(8) . . . . ?
B25 B26 B27 B28 0.8(10) 10_556 . . . ?
B27 B26 B27 B28 -37.7(8) 10_556 . . . ?
B22 B26 B27 B28 64.3(8) . . . . ?
B25 B26 B27 B27 136.9(6) . . . 10_556 ?
B25 B26 B27 B27 38.6(5) 10_556 . . 10_556 ?
B22 B26 B27 B27 102.0(7) . . . 10_556 ?
B25 B27 B28 B27 97.8(6) . . . 10_556 ?
B24 B27 B28 B27 137.4(6) . . . 10_556 ?
B26 B27 B28 B27 37.7(8) . . . 10_556 ?
B25 B27 B28 B24 -39.6(6) . . . . ?
B26 B27 B28 B24 -99.7(8) . . . . ?
B27 B27 B28 B24 -137.4(6) 10_556 . . . ?
B25 B27 B28 B24 60.1(9) . . . 10_556 ?
B24 B27 B28 B24 99.7(10) . . . 10_556 ?
B26 B27 B28 B24 0.0(10) . . . 10_556 ?
B27 B27 B28 B24 -37.7(5) 10_556 . . 10_556 ?
B25 B27 B28 B23 -3.4(8) . . . . ?
B24 B27 B28 B23 36.2(6) . . . . ?
B26 B27 B28 B23 -63.5(8) . . . . ?
B27 B27 B28 B23 -101.3(6) 10_556 . . . ?
B25 B24 B28 B27 39.3(6) . . . . ?
C02 B24 B28 B27 100.9(8) . . . . ?
B23 B24 B28 B27 139.7(8) . . . . ?
B25 B24 B28 B27 0.8(9) . . . 10_556 ?
C02 B24 B28 B27 62.5(9) . . . 10_556 ?
B27 B24 B28 B27 -38.5(7) . . . 10_556 ?
B23 B24 B28 B27 101.3(9) . . . 10_556 ?
B25 B24 B28 B24 -61.8(11) . . . 10_556 ?
C02 B24 B28 B24 -0.2(12) . . . 10_556 ?
B27 B24 B28 B24 -101.1(9) . . . 10_556 ?
B23 B24 B28 B24 38.6(9) . . . 10_556 ?
B25 B24 B28 B23 -100.5(8) . . . . ?
C02 B24 B28 B23 -38.8(8) . . . . ?
B27 B24 B28 B23 -139.7(8) . . . . ?
B24 B23 B28 B27 100.6(8) 10_556 . . . ?
B24 B23 B28 B27 -35.9(6) . . . . ?
C02 B23 B28 B27 2.1(7) . . . . ?
C02 B23 B28 B27 62.6(6) 10_556 . . . ?
B21 B23 B28 B27 62.6(6) 10_556 . . . ?
B24 B23 B28 B27 35.9(6) 10_556 . . 10_556 ?
B24 B23 B28 B27 -100.6(8) . . . 10_556 ?
C02 B23 B28 B27 -62.6(6) . . . 10_556 ?
C02 B23 B28 B27 -2.1(7) 10_556 . . 10_556 ?
B21 B23 B28 B27 -2.1(7) 10_556 . . 10_556 ?
B24 B23 B28 B24 136.5(10) 10_556 . . . ?
C02 B23 B28 B24 38.0(6) . . . . ?
C02 B23 B28 B24 98.5(8) 10_556 . . . ?
B21 B23 B28 B24 98.5(8) 10_556 . . . ?
B24 B23 B28 B24 -136.5(10) . . . 10_556 ?
C02 B23 B28 B24 -98.5(8) . . . 10_556 ?
C02 B23 B28 B24 -38.0(6) 10_556 . . 10_556 ?
B21 B23 B28 B24 -38.0(6) 10_556 . . 10_556 ?
B1C B1C B2C B2C -146.4(19) 10_556 . . 6 ?
B1C B1C B2C B2C -52.4(18) 6 . . 6 ?
B1C B1C B2C B2C 176(2) 5 . . 6 ?
B2C B1C B2C B2C -31.7(11) 2 . . 6 ?
B2C B1C B2C B2C -135(3) 9_556 . . 6 ?
B1C B1C B2C B2C -72(3) 9_556 . . 6 ?
B1C B1C B2C B2C -170.8(14) 8_556 . . 6 ?
B2C B1C B2C B2C -106(2) 11_556 . . 6 ?
B2C B1C B2C B2C -146.4(19) 10_556 . . 6 ?
B1C B1C B2C B2C -57(2) 10_556 . . 5 ?
B2C B1C B2C B2C 89.8(8) 6 . . 5 ?
B1C B1C B2C B2C 37(2) 6 . . 5 ?
B1C B1C B2C B2C -94(3) 5 . . 5 ?
B2C B1C B2C B2C 58.2(15) 2 . . 5 ?
B2C B1C B2C B2C -45(3) 9_556 . . 5 ?
B1C B1C B2C B2C 18(3) 9_556 . . 5 ?
B1C B1C B2C B2C -81(2) 8_556 . . 5 ?
B2C B1C B2C B2C -16(3) 11_556 . . 5 ?
B2C B1C B2C B2C -57(2) 10_556 . . 5 ?
B1C B1C B2C B1C 37.2(14) 10_556 . . 5 ?
B2C B1C B2C B1C -176(2) 6 . . 5 ?
B1C B1C B2C B1C 131.3(9) 6 . . 5 ?
B2C B1C B2C B1C 152.0(15) 2 . . 5 ?
B2C B1C B2C B1C 48.9(14) 9_556 . . 5 ?
B1C B1C B2C B1C 111.8(11) 9_556 . . 5 ?
B1C B1C B2C B1C 12.8(9) 8_556 . . 5 ?
B2C B1C B2C B1C 77.6(7) 11_556 . . 5 ?
B2C B1C B2C B1C 37.2(14) 10_556 . . 5 ?
B1C B1C B2C B1C -13.0(15) 10_556 . . 3 ?
B2C B1C B2C B1C 133.4(13) 6 . . 3 ?
B1C B1C B2C B1C 81.0(11) 6 . . 3 ?
B1C B1C B2C B1C -50.2(11) 5 . . 3 ?
B2C B1C B2C B1C 101.8(9) 2 . . 3 ?
B2C B1C B2C B1C -1(2) 9_556 . . 3 ?
B1C B1C B2C B1C 62(2) 9_556 . . 3 ?
B1C B1C B2C B1C -37.4(5) 8_556 . . 3 ?
B2C B1C B2C B1C 27.3(15) 11_556 . . 3 ?
B2C B1C B2C B1C -13.0(15) 10_556 . . 3 ?
B1C B1C B2C B2C -114.7(9) 10_556 . . 2 ?
B2C B1C B2C B2C 31.7(10) 6 . . 2 ?
B1C B1C B2C B2C -20.7(8) 6 . . 2 ?
B1C B1C B2C B2C -152.0(15) 5 . . 2 ?
B2C B1C B2C B2C -103.0(18) 9_556 . . 2 ?
B1C B1C B2C B2C -40.2(19) 9_556 . . 2 ?
B1C B1C B2C B2C -139.2(6) 8_556 . . 2 ?
B2C B1C B2C B2C -74.4(14) 11_556 . . 2 ?
B2C B1C B2C B2C -114.7(9) 10_556 . . 2 ?
B1C B1C B2C B2C -78.6(13) 10_556 . . 3 ?
B2C B1C B2C B2C 67.8(8) 6 . . 3 ?
B1C B1C B2C B2C 15.4(13) 6 . . 3 ?
B1C B1C B2C B2C -116(2) 5 . . 3 ?
B2C B1C B2C B2C 36.2(6) 2 . . 3 ?
B2C B1C B2C B2C -67(2) 9_556 . . 3 ?
B1C B1C B2C B2C -4(2) 9_556 . . 3 ?
B1C B1C B2C B2C -103.0(12) 8_556 . . 3 ?
B2C B1C B2C B2C -38(2) 11_556 . . 3 ?
B2C B1C B2C B2C -78.6(13) 10_556 . . 3 ?
B1C B1C B2C B1C 24.4(10) 10_556 . . 8_556 ?
B2C B1C B2C B1C 170.8(14) 6 . . 8_556 ?
B1C B1C B2C B1C 118.4(6) 6 . . 8_556 ?
B1C B1C B2C B1C -12.8(9) 5 . . 8_556 ?
B2C B1C B2C B1C 139.2(6) 2 . . 8_556 ?
B2C B1C B2C B1C 36.1(16) 9_556 . . 8_556 ?
B1C B1C B2C B1C 99.0(16) 9_556 . . 8_556 ?
B2C B1C B2C B1C 64.7(11) 11_556 . . 8_556 ?
B2C B1C B2C B1C 24.4(10) 10_556 . . 8_556 ?
B1C B1C B2C B2C -95.5(9) 10_556 . . 4 ?
B2C B1C B2C B2C 50.9(11) 6 . . 4 ?
B1C B1C B2C B2C -1.5(8) 6 . . 4 ?
B1C B1C B2C B2C -132.7(16) 5 . . 4 ?
B2C B1C B2C B2C 19.3(2) 2 . . 4 ?
B2C B1C B2C B2C -83.8(18) 9_556 . . 4 ?
B1C B1C B2C B2C -21(2) 9_556 . . 4 ?
B1C B1C B2C B2C -119.9(8) 8_556 . . 4 ?
B2C B1C B2C B2C -55.1(15) 11_556 . . 4 ?
B2C B1C B2C B2C -95.5(9) 10_556 . . 4 ?
B1C B1C B2C B1C -9.6(11) 10_556 . . 12_556 ?
B2C B1C B2C B1C 136.8(15) 6 . . 12_556 ?
B1C B1C B2C B1C 84.4(6) 6 . . 12_556 ?
B1C B1C B2C B1C -46.9(8) 5 . . 12_556 ?
B2C B1C B2C B1C 105.1(8) 2 . . 12_556 ?
B2C B1C B2C B1C 2.1(16) 9_556 . . 12_556 ?
B1C B1C B2C B1C 65.0(15) 9_556 . . 12_556 ?
B1C B1C B2C B1C -34.0(2) 8_556 . . 12_556 ?
B2C B1C B2C B1C 30.7(10) 11_556 . . 12_556 ?
B2C B1C B2C B1C -9.6(11) 10_556 . . 12_556 ?
B2C B1C B2C B1C 146.4(19) 6 . . 10_556 ?
B1C B1C B2C B1C 94.0(5) 6 . . 10_556 ?
B1C B1C B2C B1C -37.2(14) 5 . . 10_556 ?
B2C B1C B2C B1C 114.7(9) 2 . . 10_556 ?
B2C B1C B2C B1C 11.7(10) 9_556 . . 10_556 ?
B1C B1C B2C B1C 74.6(12) 9_556 . . 10_556 ?
B1C B1C B2C B1C -24.4(10) 8_556 . . 10_556 ?
B2C B1C B2C B1C 40.3(9) 11_556 . . 10_556 ?
B2C B1C B2C B1C 0.000(13) 10_556 . . 10_556 ?
O6W O3W O4W O5W 8(4) . . . . ?
O7W O3W O4W O5W 0(3) . . . . ?
O6W O3W O4W O3W 8(4) . . . 4_565 ?
O7W O3W O4W O3W 0(3) . . . 4_565 ?
O5W O3W O4W O3W 0.000(5) . . . 4_565 ?
O3W O4W O5W O7W 0(5) . . . . ?
O3W O4W O5W O7W 180(5) 4_565 . . . ?
O3W O4W O5W O7W 180(5) . . . 7_566 ?
O3W O4W O5W O7W 0(5) 4_565 . . 7_566 ?
O3W O4W O5W O5W 169(100) . . . 7_566 ?
O3W O4W O5W O5W -11(100) 4_565 . . 7_566 ?
O3W O4W O5W O3W 180.000(10) 4_565 . . . ?
O3W O4W O5W O3W 180.000(13) . . . 4_565 ?
O6W O3W O5W O7W 5(5) . . . . ?
O4W O3W O5W O7W 180(4) . . . . ?
O6W O3W O5W O7W 7(13) . . . 7_566 ?
O7W O3W O5W O7W 1(17) . . . 7_566 ?
O4W O3W O5W O7W -179(100) . . . 7_566 ?
O6W O3W O5W O5W 6(3) . . . 7_566 ?
O7W O3W O5W O5W 0(4) . . . 7_566 ?
O4W O3W O5W O5W 180.000(12) . . . 7_566 ?
O6W O3W O5W O4W -174(3) . . . . ?
O7W O3W O5W O4W -180(4) . . . . ?
O6W O3W O5W O3W -174(3) . . . 4_565 ?
O7W O3W O5W O3W -180(4) . . . 4_565 ?
O4W O3W O5W O3W 0.000(8) . . . 4_565 ?
O5W O3W O6W O7W -4(4) . . . . ?
O4W O3W O6W O7W -10(7) . . . . ?
O7W O3W O6W O3W -11(8) . . . 10_556 ?
O5W O3W O6W O3W -15(9) . . . 10_556 ?
O4W O3W O6W O3W -21(12) . . . 10_556 ?
O7W O5W O7W O5W 0.00(7) 7_566 . . 7_566 ?
O4W O5W O7W O5W 180.00(6) . . . 7_566 ?
O3W O5W O7W O5W 180(5) . . . 7_566 ?
O3W O5W O7W O5W -1(15) 4_565 . . 7_566 ?
O7W O5W O7W O6W 171(14) 7_566 . . . ?
O5W O5W O7W O6W 171(14) 7_566 . . . ?
O4W O5W O7W O6W -9(14) . . . . ?
O3W O5W O7W O6W -9(9) . . . . ?
O3W O5W O7W O6W 170(7) 4_565 . . . ?
O7W O5W O7W O3W -1(16) 7_566 . . 10_556 ?
O5W O5W O7W O3W -1(16) 7_566 . . 10_556 ?
O4W O5W O7W O3W 179(100) . . . 10_556 ?
O3W O5W O7W O3W 178(100) . . . 10_556 ?
O3W O5W O7W O3W -3(32) 4_565 . . 10_556 ?
O7W O5W O7W O3W -180(5) 7_566 . . . ?
O5W O5W O7W O3W -180(5) 7_566 . . . ?
O4W O5W O7W O3W 0(5) . . . . ?
O3W O5W O7W O3W 179(100) 4_565 . . . ?
O5W O5W O7W O7W 0.00(6) 7_566 . . 7_566 ?
O4W O5W O7W O7W 180.00(3) . . . 7_566 ?
O3W O5W O7W O7W 180(5) . . . 7_566 ?
O3W O5W O7W O7W -1(15) 4_565 . . 7_566 ?
O3W O6W O7W O5W 10(10) . . . . ?
O3W O6W O7W O5W -177(11) 10_556 . . . ?
O3W O6W O7W O5W 177(11) . . . 7_566 ?
O3W O6W O7W O5W -10(10) 10_556 . . 7_566 ?
O3W O6W O7W O3W -173(5) . . . 10_556 ?
O3W O6W O7W O3W 173(5) 10_556 . . . ?
O3W O6W O7W O7W 94(2) . . . 7_566 ?
O3W O6W O7W O7W -94(2) 10_556 . . 7_566 ?
O6W O3W O7W O5W -173(7) . . . . ?
O4W O3W O7W O5W 0(3) . . . . ?
O6W O3W O7W O5W -175(23) . . . 7_566 ?
O5W O3W O7W O5W -1(17) . . . 7_566 ?
O4W O3W O7W O5W -2(20) . . . 7_566 ?
O5W O3W O7W O6W 173(7) . . . . ?
O4W O3W O7W O6W 173(5) . . . . ?
O6W O3W O7W O3W 8(5) . . . 10_556 ?
O5W O3W O7W O3W -179(8) . . . 10_556 ?
O4W O3W O7W O3W -180(5) . . . 10_556 ?
O6W O3W O7W O7W -173(11) . . . 7_566 ?
O5W O3W O7W O7W 0(4) . . . 7_566 ?
O4W O3W O7W O7W -1(7) . . . 7_566 ?
