#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007843.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_7007843
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                120.00
_cell_formula_units_Z            12
_cell_length_a                   35.477(3)
_cell_length_b                   35.477
_cell_length_c                   17.920(2)
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.59
_cell_volume                     19533(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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_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            125693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             6404
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         11666
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1923P)²+47.5219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3777
_reflns_number_gt                6485
_reflns_number_total             11666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611399k.txt
_cod_data_source_block           tc016
_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_database_code               7007843
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 -0.00223(15) 0.41879(16) 0.0000 0.0505(12) Uani 1 2 d S . .
H1 H 0.0062 0.4334 0.0396 0.076 Uiso 0.50 1 calc PR A 1
H1' H 0.0087 0.4353 -0.0369 0.076 Uiso 0.50 1 d PR A 2
C11 C 0.0106(2) 0.3882(2) 0.0000 0.0428(15) Uani 1 2 d S . .
C12 C 0.01609(15) 0.37215(15) 0.0673(3) 0.0453(11) Uani 1 1 d . . .
C13 C 0.03150(18) 0.34292(17) 0.0655(3) 0.0544(13) Uani 1 1 d . . .
H13 H 0.0353 0.3320 0.1115 0.065 Uiso 1 1 calc R . .
C14 C 0.0416(3) 0.3290(3) 0.0000 0.062(2) Uani 1 2 d SD . .
C17 C 0.0603(3) 0.2989(3) 0.0000 0.088(3) Uani 1 2 d SD . .
C18 C 0.0260(6) 0.2528(4) 0.0000 0.142(5) Uiso 0.50 2 d SPD B 1
H18A H 0.0391 0.2342 0.0000 0.213 Uiso 0.50 2 d SP C 1
H18B H 0.0077 0.2465 -0.0447 0.213 Uiso 0.50 1 d P D 1
C19 C 0.0873(4) 0.3047(5) 0.0655(6) 0.142(5) Uiso 0.50 1 d PD B 1
H19A H 0.0983 0.2843 0.0628 0.213 Uiso 0.50 1 calc PR B 1
H19B H 0.0698 0.2990 0.1108 0.213 Uiso 0.50 1 calc PR B 1
H19C H 0.1118 0.3346 0.0667 0.213 Uiso 0.50 1 calc PR B 1
C18' C 0.1083(5) 0.3232(6) 0.0000 0.142(5) Uiso 0.50 2 d SPD B 2
H18C H 0.1190 0.3023 0.0000 0.213 Uiso 0.50 2 d SP E 2
H18D H 0.1188 0.3413 0.0447 0.213 Uiso 0.50 1 d P F 2
C19' C 0.0474(5) 0.2705(4) 0.0655(6) 0.142(5) Uiso 0.50 1 d PD B 2
H19D H 0.0602 0.2516 0.0623 0.213 Uiso 0.50 1 calc PR B 2
H19E H 0.0157 0.2525 0.0671 0.213 Uiso 0.50 1 calc PR B 2
H19F H 0.0578 0.2883 0.1108 0.213 Uiso 0.50 1 calc PR B 2
C1 C 0.00411(15) 0.38413(16) 0.1409(3) 0.0448(11) Uani 1 1 d . . .
H1A H -0.0081 0.3583 0.1738 0.054 Uiso 1 1 calc R . .
H1B H -0.0193 0.3911 0.1316 0.054 Uiso 1 1 calc R . .
O2 O 0.02271(10) 0.47297(11) 0.12897(18) 0.0489(8) Uani 1 1 d . . .
H2 H 0.0374 0.4990 0.1152 0.073 Uiso 0.50 1 calc PR G 1
H2' H 0.0161 0.4564 0.0918 0.073 Uiso 0.50 1 d PR G 2
C21 C 0.04689(13) 0.46366(15) 0.1787(2) 0.0400(11) Uani 1 1 d . . .
C22 C 0.07642(14) 0.49662(15) 0.2255(2) 0.0408(11) Uani 1 1 d . . .
C23 C 0.10271(15) 0.48760(17) 0.2705(3) 0.0465(12) Uani 1 1 d . . .
H23 H 0.1230 0.5099 0.3025 0.056 Uiso 1 1 calc R . .
C24 C 0.10072(14) 0.44755(16) 0.2709(2) 0.0427(11) Uani 1 1 d . . .
C25 C 0.06816(15) 0.41479(16) 0.2282(2) 0.0444(11) Uani 1 1 d . . .
H25 H 0.0645 0.3864 0.2304 0.053 Uiso 1 1 calc R . .
C26 C 0.04049(14) 0.42189(15) 0.1823(2) 0.0410(11) Uani 1 1 d . . .
C27 C 0.13258(16) 0.44028(18) 0.3186(3) 0.0522(13) Uani 1 1 d . . .
C28 C 0.1286(2) 0.3961(2) 0.3029(4) 0.0748(18) Uani 1 1 d . . .
H28A H 0.0988 0.3730 0.3139 0.112 Uiso 1 1 calc R . .
H28B H 0.1491 0.3925 0.3343 0.112 Uiso 1 1 calc R . .
H28C H 0.1351 0.3946 0.2502 0.112 Uiso 1 1 calc R . .
C29 C 0.17917(18) 0.4755(2) 0.3011(4) 0.081(2) Uani 1 1 d . . .
H29A H 0.1826 0.5042 0.3109 0.121 Uiso 1 1 calc R . .
H29B H 0.1855 0.4735 0.2484 0.121 Uiso 1 1 calc R . .
H29C H 0.1994 0.4713 0.3326 0.121 Uiso 1 1 calc R . .
C30 C 0.1234(2) 0.4421(2) 0.4002(3) 0.0773(19) Uani 1 1 d . . .
H30A H 0.1259 0.4703 0.4115 0.116 Uiso 1 1 calc R . .
H30B H 0.1444 0.4385 0.4303 0.116 Uiso 1 1 calc R . .
H30C H 0.0939 0.4187 0.4119 0.116 Uiso 1 1 calc R . .
C2 C 0.07961(14) 0.54043(15) 0.2289(3) 0.0431(11) Uani 1 1 d . . .
H2A H 0.0841 0.5502 0.2815 0.052 Uiso 1 1 calc R . .
H2B H 0.0515 0.5372 0.2124 0.052 Uiso 1 1 calc R . .
O3 O 0.06774(10) 0.56075(11) 0.07802(17) 0.0495(9) Uani 1 1 d . . .
H3 H 0.0703 0.5623 0.0314 0.074 Uiso 0.50 1 calc PR H 1
H3' H 0.0568 0.5347 0.0917 0.074 Uiso 0.50 1 d PR H 2
C31 C 0.10815(14) 0.58533(15) 0.1105(2) 0.0389(10) Uani 1 1 d . . .
C32 C 0.14056(14) 0.62083(15) 0.0716(2) 0.0390(10) Uani 1 1 d . . .
C33 C 0.18187(15) 0.64333(15) 0.1029(3) 0.0405(11) Uani 1 1 d . . .
H33 H 0.2042 0.6674 0.0766 0.049 Uiso 1 1 calc R . .
C34 C 0.19172(14) 0.63197(15) 0.1714(3) 0.0396(10) Uani 1 1 d . . .
C35 C 0.15753(14) 0.59904(15) 0.2105(3) 0.0400(11) Uani 1 1 d . . .
H35 H 0.1630 0.5922 0.2591 0.048 Uiso 1 1 calc R . .
C36 C 0.11543(14) 0.57539(15) 0.1822(2) 0.0386(10) Uani 1 1 d . . .
C37 C 0.23787(14) 0.65680(15) 0.2030(3) 0.0433(11) Uani 1 1 d . . .
C38 C 0.24619(17) 0.6289(2) 0.2585(3) 0.0652(16) Uani 1 1 d . . .
H38A H 0.2251 0.6199 0.2994 0.098 Uiso 1 1 calc R . .
H38B H 0.2757 0.6459 0.2786 0.098 Uiso 1 1 calc R . .
H38C H 0.2430 0.6031 0.2330 0.098 Uiso 1 1 calc R . .
C39 C 0.27158(16) 0.66978(19) 0.1405(3) 0.0582(14) Uani 1 1 d . . .
H39A H 0.2673 0.6878 0.1039 0.087 Uiso 1 1 calc R . .
H39B H 0.2681 0.6435 0.1161 0.087 Uiso 1 1 calc R . .
H39C H 0.3009 0.6864 0.1617 0.087 Uiso 1 1 calc R . .
C40 C 0.24504(19) 0.69820(19) 0.2416(4) 0.0707(17) Uani 1 1 d . . .
H40A H 0.2237 0.6906 0.2817 0.106 Uiso 1 1 calc R . .
H40B H 0.2416 0.7169 0.2052 0.106 Uiso 1 1 calc R . .
H40C H 0.2745 0.7137 0.2625 0.106 Uiso 1 1 calc R . .
C3 C 0.1307(2) 0.6365(2) 0.0000 0.0440(16) Uani 1 2 d S . .
H3A H 0.0994 0.6274 0.0000 0.053 Uiso 1 2 calc SR . .
H3B H 0.1473 0.6687 0.0000 0.053 Uiso 1 2 calc SR . .
C01 C 0.1742(2) 0.5337(3) 0.0442(5) 0.100(2) Uani 1 1 d . . .
H101 H 0.1715 0.5599 0.0743 0.150 Uiso 1 1 calc R . .
B12 B 0.2255(5) 0.5007(8) 0.0000 0.181(10) Uani 1 2 d S . .
H121 H 0.2573 0.5011 0.0000 0.271 Uiso 1 2 calc SR . .
B13 B 0.2213(4) 0.5447(5) 0.0000 0.099(5) Uani 1 2 d S . .
H131 H 0.2525 0.5766 0.0000 0.149 Uiso 1 2 calc SR . .
B14 B 0.2055(3) 0.5169(4) 0.0806(6) 0.109(3) Uani 1 1 d U . .
H141 H 0.2233 0.5300 0.1346 0.163 Uiso 1 1 calc R . .
B15 B 0.1499(2) 0.4831(3) 0.0756(4) 0.082(2) Uani 1 1 d . . .
H151 H 0.1304 0.4727 0.1284 0.123 Uiso 1 1 calc R . .
B16 B 0.1299(3) 0.4936(4) 0.0000 0.080(3) Uani 1 2 d S . .
H161 H 0.0969 0.4903 0.0000 0.120 Uiso 1 2 calc SR . .
B17 B 0.1348(3) 0.4485(4) 0.0000 0.083(3) Uani 1 2 d S . .
H171 H 0.1061 0.4146 0.0000 0.125 Uiso 1 2 calc SR . .
B18 B 0.1818(5) 0.4611(6) 0.0499(9) 0.171(6) Uani 1 1 d U . .
H181 H 0.1847 0.4363 0.0840 0.257 Uiso 1 1 calc R . .
O4 O 0.37064(16) 0.36685(16) 0.5000 0.0548(13) Uani 1 2 d S . .
H4 H 0.3588 0.3534 0.4605 0.082 Uiso 0.50 1 calc PR I 1
H4' H 0.3562 0.3522 0.5370 0.082 Uiso 0.50 1 d PR I 2
C41 C 0.3723(2) 0.4067(2) 0.5000 0.0463(16) Uani 1 2 d S . .
C44 C 0.3737(3) 0.4863(3) 0.5000 0.065(2) Uani 1 2 d SD . .
C45 C 0.37484(18) 0.46615(17) 0.4339(3) 0.0558(13) Uani 1 1 d . . .
H45 H 0.3761 0.4800 0.3878 0.067 Uiso 1 1 calc R . .
C46 C 0.37423(16) 0.42681(16) 0.4326(3) 0.0504(12) Uiso 1 1 d . . .
C47 C 0.3718(2) 0.5282(3) 0.5000 0.082(3) Uiso 1 2 d SD . .
C48 C 0.3747(4) 0.5459(4) 0.4241(6) 0.117(3) Uiso 0.50 1 d PD J -1
H48A H 0.3520 0.5246 0.3914 0.175 Uiso 0.50 1 d P K -1
H48B H 0.3732 0.5719 0.4233 0.175 Uiso 0.50 1 d P L -1
H48C H 0.4027 0.5526 0.4001 0.175 Uiso 0.50 1 d P M -1
C49 C 0.3303(4) 0.5207(5) 0.5358(6) 0.117(3) Uiso 0.50 1 d PD J -1
H49A H 0.3048 0.4987 0.5066 0.175 Uiso 0.50 1 d P N -1
H49B H 0.3269 0.5102 0.5855 0.175 Uiso 0.50 1 d P O -1
H49C H 0.3280 0.5469 0.5351 0.175 Uiso 0.50 1 d P P -1
C50 C 0.4085(4) 0.5623(4) 0.5464(6) 0.117(3) Uiso 0.50 1 d PD J -1
H50A H 0.4365 0.5689 0.5268 0.175 Uiso 0.50 1 d P Q -1
H50B H 0.4077 0.5894 0.5473 0.175 Uiso 0.50 1 d P R -1
H50C H 0.4067 0.5527 0.5977 0.175 Uiso 0.50 1 d P S -1
C4 C 0.37883(16) 0.40871(16) 0.3591(3) 0.0508(12) Uani 1 1 d . . .
H4A H 0.3974 0.4334 0.3258 0.061 Uiso 1 1 calc R . .
H4B H 0.3943 0.3924 0.3682 0.061 Uiso 1 1 calc R . .
O5 O 0.33246(11) 0.31543(11) 0.37469(18) 0.0502(9) Uani 1 1 d . . .
H5 H 0.3117 0.2915 0.3892 0.075 Uiso 0.50 1 calc PR T 1
H5' H 0.3436 0.3322 0.4113 0.075 Uiso 0.50 1 d PR T 2
C51 C 0.31734(15) 0.33402(16) 0.3236(3) 0.0435(11) Uani 1 1 d . . .
C52 C 0.33694(15) 0.37913(16) 0.3186(3) 0.0456(12) Uani 1 1 d . . .
C53 C 0.31823(16) 0.39640(16) 0.2716(3) 0.0476(12) Uani 1 1 d . . .
H53 H 0.3307 0.4271 0.2695 0.057 Uiso 1 1 calc R . .
C54 C 0.28199(15) 0.37066(15) 0.2272(3) 0.0499(12) Uani 1 1 d D U .
C55 C 0.26684(16) 0.32624(16) 0.2282(3) 0.0476(12) Uani 1 1 d . . .
H55 H 0.2439 0.3080 0.1952 0.057 Uiso 1 1 calc R . .
C56 C 0.28367(15) 0.30737(15) 0.2751(3) 0.0446(11) Uani 1 1 d . . .
C57 C 0.26203(14) 0.39032(14) 0.1767(3) 0.0598(14) Uani 1 1 d D . .
C58 C 0.2808(4) 0.4385(2) 0.1934(6) 0.0926(19) Uiso 0.50 1 d PD U 1
H58A H 0.2750 0.4422 0.2455 0.139 Uiso 0.50 1 calc PR U 1
H58B H 0.2673 0.4504 0.1605 0.139 Uiso 0.50 1 calc PR U 1
H58C H 0.3123 0.4539 0.1848 0.139 Uiso 0.50 1 calc PR U 1
C59 C 0.2717(4) 0.3858(4) 0.0953(4) 0.0926(19) Uiso 0.50 1 d PD U 1
H59A H 0.2725 0.3588 0.0888 0.139 Uiso 0.50 1 calc PR U 1
H59B H 0.2999 0.4107 0.0812 0.139 Uiso 0.50 1 calc PR U 1
H59C H 0.2488 0.3850 0.0635 0.139 Uiso 0.50 1 calc PR U 1
C60 C 0.2130(2) 0.3675(3) 0.1869(6) 0.0926(19) Uiso 0.50 1 d PD U 1
H60A H 0.2063 0.3699 0.2391 0.139 Uiso 0.50 1 calc PR U 1
H60B H 0.2003 0.3367 0.1737 0.139 Uiso 0.50 1 calc PR U 1
H60C H 0.2009 0.3810 0.1545 0.139 Uiso 0.50 1 calc PR U 1
C58' C 0.2549(4) 0.4234(3) 0.2196(5) 0.0926(19) Uiso 0.50 1 d PD U 2
H58D H 0.2486 0.4145 0.2720 0.139 Uiso 0.50 1 calc PR U 2
H58E H 0.2304 0.4249 0.1978 0.139 Uiso 0.50 1 calc PR U 2
H58F H 0.2813 0.4521 0.2166 0.139 Uiso 0.50 1 calc PR U 2
C59' C 0.2918(3) 0.4134(4) 0.1110(5) 0.0926(19) Uiso 0.50 1 d PD U 2
H59D H 0.3141 0.4427 0.1261 0.139 Uiso 0.50 1 calc PR U 2
H59E H 0.2746 0.4153 0.0698 0.139 Uiso 0.50 1 calc PR U 2
H59F H 0.3058 0.3970 0.0947 0.139 Uiso 0.50 1 calc PR U 2
C60' C 0.2182(3) 0.3554(3) 0.1468(6) 0.0926(19) Uiso 0.50 1 d PD U 2
H60D H 0.1965 0.3457 0.1868 0.139 Uiso 0.50 1 calc PR U 2
H60E H 0.2207 0.3307 0.1287 0.139 Uiso 0.50 1 calc PR U 2
H60F H 0.2093 0.3674 0.1057 0.139 Uiso 0.50 1 calc PR U 2
C5 C 0.26592(16) 0.25859(16) 0.2718(3) 0.0477(12) Uani 1 1 d . . .
H5A H 0.2595 0.2490 0.2191 0.057 Uiso 1 1 calc R . .
H5B H 0.2887 0.2524 0.2895 0.057 Uiso 1 1 calc R . .
O6 O 0.26709(11) 0.23249(11) 0.42285(19) 0.0514(9) Uani 1 1 d . . .
H6 H 0.2643 0.2316 0.4695 0.077 Uiso 0.50 1 calc PR V 1
H6' H 0.2849 0.2580 0.4094 0.077 Uiso 0.50 1 d PR V 2
C61 C 0.22696(16) 0.21907(15) 0.3895(3) 0.0442(11) Uani 1 1 d . . .
C62 C 0.22522(16) 0.23238(15) 0.3177(3) 0.0432(11) Uani 1 1 d . . .
C63 C 0.18472(16) 0.21982(15) 0.2869(3) 0.0469(12) Uani 1 1 d . . .
H63 H 0.1835 0.2294 0.2379 0.056 Uiso 1 1 calc R . .
C64 C 0.14601(16) 0.19406(17) 0.3243(3) 0.0508(12) Uani 1 1 d . . .
C65 C 0.14930(17) 0.17940(17) 0.3947(3) 0.0522(13) Uani 1 1 d . . .
H65 H 0.1233 0.1609 0.4213 0.063 Uiso 1 1 calc R . .
C66 C 0.18912(16) 0.19070(15) 0.4281(3) 0.0459(12) Uani 1 1 d . . .
C67 C 0.10250(18) 0.1821(2) 0.2884(3) 0.0606(14) Uani 1 1 d . . .
C68 C 0.0642(2) 0.1476(3) 0.3337(4) 0.104(3) Uani 1 1 d . . .
H68A H 0.0646 0.1589 0.3838 0.156 Uiso 1 1 calc R . .
H68B H 0.0666 0.1213 0.3375 0.156 Uiso 1 1 calc R . .
H68C H 0.0368 0.1405 0.3088 0.156 Uiso 1 1 calc R . .
C69 C 0.0985(3) 0.2225(3) 0.2819(6) 0.119(3) Uani 1 1 d . . .
H69A H 0.1231 0.2446 0.2528 0.178 Uiso 1 1 calc R . .
H69B H 0.0988 0.2339 0.3318 0.178 Uiso 1 1 calc R . .
H69C H 0.0712 0.2151 0.2568 0.178 Uiso 1 1 calc R . .
C70 C 0.0995(2) 0.1628(3) 0.2116(4) 0.104(3) Uani 1 1 d . . .
H70A H 0.1233 0.1840 0.1803 0.156 Uiso 1 1 calc R . .
H70B H 0.0716 0.1555 0.1887 0.156 Uiso 1 1 calc R . .
H70C H 0.1016 0.1364 0.2163 0.156 Uiso 1 1 calc R . .
C6 C 0.1900(3) 0.1693(2) 0.5000 0.0556(19) Uani 1 2 d S . .
H6A H 0.1648 0.1394 0.5000 0.067 Uiso 1 2 calc SR . .
H6B H 0.2167 0.1669 0.5000 0.067 Uiso 1 2 calc SR . .
C02 C 0.1940(2) 0.2993(2) 0.4524(4) 0.0798(19) Uani 1 1 d . . .
H202 H 0.1881 0.2704 0.4184 0.120 Uiso 1 1 calc R . .
B22 B 0.2413(3) 0.3273(4) 0.5000 0.068(3) Uani 1 2 d S . .
H222 H 0.2669 0.3177 0.5000 0.102 Uiso 1 2 calc SR . .
B23 B 0.1520(4) 0.2994(4) 0.5000 0.103(5) Uani 1 2 d S . .
H223 H 0.1182 0.2706 0.5000 0.154 Uiso 1 2 calc SR . .
B24 B 0.1736(3) 0.3318(3) 0.4223(6) 0.098(3) Uani 1 1 d . . .
H224 H 0.1542 0.3256 0.3699 0.147 Uiso 1 1 calc R . .
B25 B 0.2301(2) 0.3498(2) 0.4235(4) 0.0663(18) Uani 1 1 d . . .
H225 H 0.2496 0.3561 0.3711 0.099 Uiso 1 1 calc R . .
B26 B 0.2523(3) 0.3819(3) 0.5000 0.068(3) Uani 1 2 d S . .
H226 H 0.2863 0.4103 0.5000 0.103 Uiso 1 2 calc SR . .
B27 B 0.2108(3) 0.3837(3) 0.4496(5) 0.088(2) Uani 1 1 d . . .
H227 H 0.2169 0.4126 0.4151 0.131 Uiso 1 1 calc R . .
B28 B 0.1618(4) 0.3525(4) 0.5000 0.092(4) Uani 1 2 d SU . .
H228 H 0.1351 0.3607 0.5000 0.138 Uiso 1 2 calc SR . .
B1C B 0.0453(4) 0.0440(4) 0.5174(7) 0.113(5) Uiso 0.42 1 d PD . 1
H1C H 0.0759 0.0740 0.5300 0.170 Uiso 0.50 1 d P W 1
B2C B 0.0271(6) -0.0013(7) 0.5713(6) 0.113(5) Uiso 0.42 1 d PD . 1
H2C H 0.0451 -0.0028 0.6197 0.170 Uiso 0.50 1 d P X 1
C1C C 0.0453(4) 0.0440(4) 0.5174(7) 0.113(5) Uiso 0.08 1 d P . 2
C2C C 0.0271(6) -0.0013(7) 0.5713(6) 0.113(5) Uiso 0.08 1 d P . 2
C1D C 0.278(3) 0.602(3) 0.5000 0.14(3) Uiso 0.17 2 d SP . 1
H1DA H 0.2719 0.6264 0.5000 0.208 Uiso 0.17 2 calc SPR . 1
H1DB H 0.3098 0.6140 0.5000 0.208 Uiso 0.17 2 calc SPR . 1
Cl1 Cl 0.2551(6) 0.5698(6) 0.4241(10) 0.134(5) Uiso 0.17 1 d P . 1
O1W O 0.2374(19) 0.5404(19) 0.5000 0.129(17) Uiso 0.17 2 d SP Y 2
O2W O 0.1725(5) 0.2543(5) 0.0777(9) 0.106(5) Uiso 0.33 1 d P . .
O3W O -0.0385(10) 0.5053(10) 0.4380(17) 0.090(8) Uiso 0.17 1 d P . .
O4W O 0.0000 0.5000 0.3889(14) 0.097(6) Uiso 0.33 2 d SP . .
O5W O 0.0000 0.5000 0.460(4) 0.115(17) Uiso 0.17 2 d SP . .
O6W O -0.0437(19) 0.5104(17) 0.5000 0.114(15) Uiso 0.17 2 d SP . .
O7W O -0.015(2) 0.5063(18) 0.5000 0.116(17) 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
O1 C11 C12 119.6(3) . . ?
O1 C11 C12 119.6(3) . 10 ?
C12 C11 C12 120.7(6) . 10 ?
C11 C12 C13 118.2(5) . . ?
C11 C12 C1 121.8(5) . . ?
C13 C12 C1 120.0(4) . . ?
C14 C13 C12 123.4(5) . . ?
C13 C14 C13 115.5(7) 10 . ?
C13 C14 C17 122.2(4) 10 . ?
C13 C14 C17 122.2(4) . . ?
C19' C17 C19' 106.6(7) 10 . ?
C19' C17 C19 134.1(12) 10 . ?
C19' C17 C19 53.8(4) . . ?
C19' C17 C19 53.8(4) 10 10 ?
C19' C17 C19 134.1(12) . 10 ?
C19 C17 C19 106.6(7) . 10 ?
C19' C17 C18 55.6(3) 10 . ?
C19' C17 C18 55.6(3) . . ?
C19 C17 C18 106.0(7) . . ?
C19 C17 C18 106.0(7) 10 . ?
C19' C17 C18' 105.9(7) 10 . ?
C19' C17 C18' 105.9(7) . . ?
C19 C17 C18' 55.6(3) . . ?
C19 C17 C18' 55.6(3) 10 . ?
C18 C17 C18' 136.2(13) . . ?
C19' C17 C14 113.0(6) 10 . ?
C19' C17 C14 113.0(6) . . ?
C19 C17 C14 112.9(6) . . ?
C19 C17 C14 112.9(6) 10 . ?
C18 C17 C14 111.9(7) . . ?
C18' C17 C14 112.0(7) . . ?
C12 C1 C26 116.3(4) . . ?
C26 C21 O2 119.7(4) . . ?
C26 C21 C22 121.5(4) . . ?
O2 C21 C22 118.8(4) . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 C2 120.3(4) . . ?
C21 C22 C2 121.9(4) . . ?
C22 C23 C24 123.0(4) . . ?
C23 C24 C25 116.7(4) . . ?
C23 C24 C27 120.6(4) . . ?
C25 C24 C27 122.6(5) . . ?
C24 C25 C26 122.6(5) . . ?
C21 C26 C25 117.8(4) . . ?
C21 C26 C1 122.5(4) . . ?
C25 C26 C1 119.7(4) . . ?
C30 C27 C29 109.5(5) . . ?
C30 C27 C28 108.3(5) . . ?
C29 C27 C28 108.0(5) . . ?
C30 C27 C24 109.8(4) . . ?
C29 C27 C24 109.5(4) . . ?
C28 C27 C24 111.7(4) . . ?
C22 C2 C36 115.2(4) . . ?
O3 C31 C36 119.7(4) . . ?
O3 C31 C32 119.1(4) . . ?
C36 C31 C32 121.1(4) . . ?
C33 C32 C31 118.3(4) . . ?
C33 C32 C3 120.3(5) . . ?
C31 C32 C3 121.3(5) . . ?
C32 C33 C34 122.4(4) . . ?
C35 C34 C33 116.8(4) . . ?
C35 C34 C37 122.3(4) . . ?
C33 C34 C37 120.8(4) . . ?
C34 C35 C36 123.2(4) . . ?
C31 C36 C35 117.6(4) . . ?
C31 C36 C2 122.2(4) . . ?
C35 C36 C2 120.2(4) . . ?
C40 C37 C34 109.7(4) . . ?
C40 C37 C38 109.6(5) . . ?
C34 C37 C38 111.4(4) . . ?
C40 C37 C39 108.2(4) . . ?
C34 C37 C39 110.7(4) . . ?
C38 C37 C39 107.2(4) . . ?
C32 C3 C32 116.7(5) 10 . ?
C01 C01 B14 113.5(5) 10 . ?
C01 C01 B15 109.9(4) 10 . ?
B14 C01 B15 63.3(6) . . ?
C01 C01 B16 62.1(3) 10 . ?
B14 C01 B16 113.2(8) . . ?
B15 C01 B16 59.2(5) . . ?
C01 C01 B13 62.4(4) 10 . ?
B14 C01 B13 60.2(6) . . ?
B15 C01 B13 109.1(8) . . ?
B16 C01 B13 111.4(6) . . ?
B13 B12 B18 107.5(10) . 10 ?
B13 B12 B18 107.5(10) . . ?
B18 B12 B18 62.2(13) 10 . ?
B13 B12 B14 57.7(7) . 10 ?
B18 B12 B14 61.0(7) 10 10 ?
B18 B12 B14 109.5(9) . 10 ?
B13 B12 B14 57.7(7) . . ?
B18 B12 B14 109.5(9) 10 . ?
B18 B12 B14 61.0(7) . . ?
B14 B12 B14 104.7(12) 10 . ?
B12 B13 B14 66.6(7) . . ?
B12 B13 B14 66.6(7) . 10 ?
B14 B13 B14 118.7(12) . 10 ?
B12 B13 C01 108.9(9) . 10 ?
B14 B13 C01 105.3(8) . 10 ?
B14 B13 C01 57.7(5) 10 10 ?
B12 B13 C01 108.9(9) . . ?
B14 B13 C01 57.7(5) . . ?
B14 B13 C01 105.3(8) 10 . ?
C01 B13 C01 55.3(7) 10 . ?
C01 B14 B13 62.1(7) . . ?
C01 B14 B15 58.8(5) . . ?
B13 B14 B15 107.0(7) . . ?
C01 B14 B18 104.3(8) . . ?
B13 B14 B18 102.5(9) . . ?
B15 B14 B18 58.5(7) . . ?
C01 B14 B12 103.9(8) . . ?
B13 B14 B12 55.7(9) . . ?
B15 B14 B12 103.2(9) . . ?
B18 B14 B12 56.9(9) . . ?
C01 B15 B16 61.7(6) . . ?
C01 B15 B17 108.2(6) . . ?
B16 B15 B17 60.1(6) . . ?
C01 B15 B14 57.9(5) . . ?
B16 B15 B14 110.8(7) . . ?
B17 B15 B14 112.1(7) . . ?
C01 B15 B18 107.2(7) . . ?
B16 B15 B18 109.5(8) . . ?
B17 B15 B18 60.6(7) . . ?
B14 B15 B18 63.1(7) . . ?
B15 B16 B15 109.9(9) . 10 ?
B15 B16 B17 62.0(5) . . ?
B15 B16 B17 62.0(5) 10 . ?
B15 B16 C01 59.0(5) . . ?
B15 B16 C01 104.5(6) 10 . ?
B17 B16 C01 107.7(7) . . ?
B15 B16 C01 104.5(6) . 10 ?
B15 B16 C01 59.0(5) 10 10 ?
B17 B16 C01 107.7(7) . 10 ?
C01 B16 C01 55.7(7) . 10 ?
B16 B17 B15 57.9(5) . . ?
B16 B17 B15 57.9(5) . 10 ?
B15 B17 B15 103.6(8) . 10 ?
B16 B17 B18 107.0(8) . . ?
B15 B17 B18 59.8(7) . . ?
B15 B17 B18 107.6(8) 10 . ?
B16 B17 B18 107.0(8) . 10 ?
B15 B17 B18 107.6(8) . 10 ?
B15 B17 B18 59.8(7) 10 10 ?
B18 B17 B18 61.8(12) . 10 ?
B15 B18 B12 107.2(11) . . ?
B15 B18 B17 59.6(6) . . ?
B12 B18 B17 107.3(9) . . ?
B15 B18 B18 105.5(6) . 10 ?
B12 B18 B18 58.9(6) . 10 ?
B17 B18 B18 59.1(6) . 10 ?
B15 B18 B14 58.4(7) . . ?
B12 B18 B14 62.1(9) . . ?
B17 B18 B14 107.5(9) . . ?
B18 B18 B14 107.8(6) 10 . ?
C46 C41 C46 121.1(6) 10_556 . ?
C46 C41 O4 119.4(3) 10_556 . ?
C46 C41 O4 119.4(3) . . ?
C45 C44 C45 116.2(7) . 10_556 ?
C45 C44 C47 121.9(4) . . ?
C45 C44 C47 121.9(4) 10_556 . ?
C46 C45 C44 122.8(5) . . ?
C45 C46 C41 118.4(5) . . ?
C45 C46 C4 119.5(5) . . ?
C41 C46 C4 122.0(5) . . ?
C48 C47 C48 133.5(12) 10_556 . ?
C48 C47 C49 108.7(6) 10_556 10_556 ?
C48 C47 C49 62.4(8) . 10_556 ?
C48 C47 C49 62.4(8) 10_556 . ?
C48 C47 C49 108.7(6) . . ?
C49 C47 C49 50.4(8) 10_556 . ?
C48 C47 C50 45.9(8) 10_556 . ?
C48 C47 C50 108.4(6) . . ?
C49 C47 C50 138.8(11) 10_556 . ?
C49 C47 C50 106.4(6) . . ?
C48 C47 C50 108.4(6) 10_556 10_556 ?
C48 C47 C50 45.9(8) . 10_556 ?
C49 C47 C50 106.4(6) 10_556 10_556 ?
C49 C47 C50 138.8(11) . 10_556 ?
C50 C47 C50 66.8(9) . 10_556 ?
C48 C47 C44 112.8(6) 10_556 . ?
C48 C47 C44 112.8(6) . . ?
C49 C47 C44 110.2(6) 10_556 . ?
C49 C47 C44 110.2(6) . . ?
C50 C47 C44 110.1(6) . . ?
C50 C47 C44 110.1(6) 10_556 . ?
C52 C4 C46 115.9(4) . . ?
O5 C51 C52 120.0(4) . . ?
O5 C51 C56 119.6(4) . . ?
C52 C51 C56 120.3(4) . . ?
C53 C52 C51 118.1(5) . . ?
C53 C52 C4 120.4(4) . . ?
C51 C52 C4 121.4(4) . . ?
C52 C53 C54 123.0(5) . . ?
C55 C54 C53 116.3(5) . . ?
C55 C54 C57 121.7(4) . . ?
C53 C54 C57 121.9(4) . . ?
C56 C55 C54 122.8(5) . . ?
C55 C56 C51 118.8(4) . . ?
C55 C56 C5 119.6(4) . . ?
C51 C56 C5 121.6(4) . . ?
C54 C57 C60 110.9(4) . . ?
C54 C57 C59' 110.6(4) . . ?
C60 C57 C59' 133.0(6) . . ?
C54 C57 C60' 111.0(4) . . ?
C60 C57 C60' 34.5(5) . . ?
C59' C57 C60' 108.5(4) . . ?
C54 C57 C58 110.9(4) . . ?
C60 C57 C58 108.6(4) . . ?
C59' C57 C58 75.6(5) . . ?
C60' C57 C58 132.8(6) . . ?
C54 C57 C58' 110.3(4) . . ?
C60 C57 C58' 76.4(5) . . ?
C59' C57 C58' 108.3(4) . . ?
C60' C57 C58' 108.0(4) . . ?
C58 C57 C58' 35.4(5) . . ?
C54 C57 C59 110.0(4) . . ?
C60 C57 C59 108.4(4) . . ?
C59' C57 C59 35.2(5) . . ?
C60' C57 C59 76.6(5) . . ?
C58 C57 C59 108.0(4) . . ?
C58' C57 C59 134.0(6) . . ?
C62 C5 C56 113.8(4) . . ?
C62 C61 O6 119.7(4) . . ?
C62 C61 C66 121.2(5) . . ?
O6 C61 C66 119.1(4) . . ?
C61 C62 C63 118.4(5) . . ?
C61 C62 C5 121.7(4) . . ?
C63 C62 C5 119.9(4) . . ?
C64 C63 C62 123.1(5) . . ?
C63 C64 C65 116.4(5) . . ?
C63 C64 C67 120.8(5) . . ?
C65 C64 C67 122.8(5) . . ?
C64 C65 C66 122.9(5) . . ?
C61 C66 C65 117.8(5) . . ?
C61 C66 C6 122.2(5) . . ?
C65 C66 C6 119.8(5) . . ?
C69 C67 C70 109.8(7) . . ?
C69 C67 C64 109.2(5) . . ?
C70 C67 C64 110.0(5) . . ?
C69 C67 C68 109.5(6) . . ?
C70 C67 C68 106.6(6) . . ?
C64 C67 C68 111.7(5) . . ?
C66 C6 C66 118.0(6) 10_556 . ?
B25 C02 B22 61.7(5) . . ?
B25 C02 C02 107.9(3) . 10_556 ?
B22 C02 C02 59.8(3) . 10_556 ?
B25 C02 B23 110.5(6) . . ?
B22 C02 B23 110.8(5) . . ?
C02 C02 B23 60.2(3) 10_556 . ?
B25 C02 B24 62.7(5) . . ?
B22 C02 B24 112.8(6) . . ?
C02 C02 B24 108.2(4) 10_556 . ?
B23 C02 B24 60.0(5) . . ?
C02 B22 C02 60.5(6) . 10_556 ?
C02 B22 B25 106.3(6) . 10_556 ?
C02 B22 B25 58.8(4) 10_556 10_556 ?
C02 B22 B25 58.8(4) . . ?
C02 B22 B25 106.3(6) 10_556 . ?
B25 B22 B25 104.9(7) 10_556 . ?
C02 B22 B26 104.7(6) . . ?
C02 B22 B26 104.7(6) 10_556 . ?
B25 B22 B26 58.2(4) 10_556 . ?
B25 B22 B26 58.2(4) . . ?
C02 B23 C02 59.5(6) . 10_556 ?
C02 B23 B24 107.8(7) . 10_556 ?
C02 B23 B24 60.2(5) 10_556 10_556 ?
C02 B23 B24 60.2(5) . . ?
C02 B23 B24 107.8(7) 10_556 . ?
B24 B23 B24 107.8(9) 10_556 . ?
C02 B23 B28 107.4(7) . . ?
C02 B23 B28 107.4(7) 10_556 . ?
B24 B23 B28 59.6(5) 10_556 . ?
B24 B23 B28 59.6(5) . . ?
B27 B24 B28 62.1(6) . . ?
B27 B24 B23 109.5(8) . . ?
B28 B24 B23 60.6(7) . . ?
B27 B24 C02 106.0(6) . . ?
B28 B24 C02 107.8(7) . . ?
B23 B24 C02 59.8(6) . . ?
B27 B24 B25 59.1(5) . . ?
B28 B24 B25 108.1(7) . . ?
B23 B24 B25 106.0(6) . . ?
C02 B24 B25 57.4(4) . . ?
C02 B25 B26 108.4(5) . . ?
C02 B25 B27 107.7(5) . . ?
B26 B25 B27 61.8(5) . . ?
C02 B25 B22 59.6(5) . . ?
B26 B25 B22 62.2(5) . . ?
B27 B25 B22 111.8(6) . . ?
C02 B25 B24 59.9(4) . . ?
B26 B25 B24 108.1(6) . . ?
B27 B25 B24 58.7(5) . . ?
B22 B25 B24 108.9(6) . . ?
B25 B26 B25 107.2(7) . 10_556 ?
B25 B26 B27 108.8(6) . 10_556 ?
B25 B26 B27 59.6(4) 10_556 10_556 ?
B25 B26 B27 59.6(4) . . ?
B25 B26 B27 108.8(6) 10_556 . ?
B27 B26 B27 61.9(7) 10_556 . ?
B25 B26 B22 59.6(4) . . ?
B25 B26 B22 59.6(4) 10_556 . ?
B27 B26 B22 108.1(6) 10_556 . ?
B27 B26 B22 108.1(6) . . ?
B24 B27 B25 62.2(5) . . ?
B24 B27 B26 108.4(6) . . ?
B25 B27 B26 58.6(4) . . ?
B24 B27 B28 59.1(6) . . ?
B25 B27 B28 108.1(7) . . ?
B26 B27 B28 107.1(6) . . ?
B24 B27 B27 106.5(5) . 10_556 ?
B25 B27 B27 105.7(4) . 10_556 ?
B26 B27 B27 59.1(4) . 10_556 ?
B28 B27 B27 59.3(4) . 10_556 ?
B24 B28 B24 108.0(9) . 10_556 ?
B24 B28 B23 59.8(5) . . ?
B24 B28 B23 59.8(5) 10_556 . ?
B24 B28 B27 58.8(5) . . ?
B24 B28 B27 107.9(8) 10_556 . ?
B23 B28 B27 106.2(7) . . ?
B24 B28 B27 107.9(8) . 10_556 ?
B24 B28 B27 58.8(5) 10_556 10_556 ?
B23 B28 B27 106.2(7) . 10_556 ?
B27 B28 B27 61.3(8) . 10_556 ?
B1C B1C B2C 148.1(9) 10_556 6 ?
B1C B1C B1C 90.000(5) 10_556 6 ?
B2C B1C B1C 75.3(10) 6 6 ?
B1C B1C B1C 90.000(4) 10_556 5 ?
B2C B1C B1C 74.1(12) 6 5 ?
B1C B1C B1C 120.000(5) 6 5 ?
B1C B1C B2C 125.2(2) 10_556 2 ?
B2C B1C B2C 34.6(12) 6 2 ?
B1C B1C B2C 40.7(4) 6 2 ?
B1C B1C B2C 96.5(7) 5 2 ?
B1C B1C B2C 20.7(8) 10_556 9_556 ?
B2C B1C B2C 127.4(16) 6 9_556 ?
B1C B1C B2C 80.2(8) 6 9_556 ?
B1C B1C B2C 79.4(6) 5 9_556 ?
B2C B1C B2C 108.3(10) 2 9_556 ?
B1C B1C B2C 124.6(8) 10_556 . ?
B2C B1C B2C 33.7(8) 6 . ?
B1C B1C B2C 96.5(6) 6 . ?
B1C B1C B2C 40.3(8) 5 . ?
B2C B1C B2C 60.6(12) 2 . ?
B2C B1C B2C 107.3(13) 9_556 . ?
B1C B1C B1C 68.5(8) 10_556 9_556 ?
B2C B1C B1C 94.3(16) 6 9_556 ?
B1C B1C B1C 21.5(8) 6 9_556 ?
B1C B1C B1C 117.72(18) 5 9_556 ?
B2C B1C B1C 60.4(7) 2 9_556 ?
B2C B1C B1C 59.9(2) 9_556 9_556 ?
B2C B1C B1C 108.2(8) . 9_556 ?
B1C B1C B1C 68.5(8) 10_556 8_556 ?
B2C B1C B1C 93.2(8) 6 8_556 ?
B1C B1C B1C 117.72(18) 6 8_556 ?
B1C B1C B1C 21.5(8) 5 8_556 ?
B2C B1C B1C 108.5(10) 2 8_556 ?
B2C B1C B1C 59.1(13) 9_556 8_556 ?
B2C B1C B1C 59.9(2) . 8_556 ?
B1C B1C B1C 107.4(9) 9_556 8_556 ?
B1C B1C B2C 40.8(7) 10_556 11_556 ?
B2C B1C B2C 112.1(14) 6 11_556 ?
B1C B1C B2C 52.7(5) 6 11_556 ?
B1C B1C B2C 95.2(5) 5 11_556 ?
B2C B1C B2C 84.4(8) 2 11_556 ?
B2C B1C B2C 27.5(5) 9_556 11_556 ?
B2C B1C B2C 107.4(10) . 11_556 ?
B1C B1C B2C 32.7(6) 9_556 11_556 ?
B1C B1C B2C 78.9(7) 8_556 11_556 ?
B1C B1C B2C 41.3(3) 10_556 10_556 ?
B2C B1C B2C 110.9(14) 6 10_556 ?
B1C B1C B2C 95.2(5) 6 10_556 ?
B1C B1C B2C 52.3(3) 5 10_556 ?
B2C B1C B2C 107.5(10) 2 10_556 ?
B2C B1C B2C 27.1(6) 9_556 10_556 ?
B2C B1C B2C 83.3(11) . 10_556 ?
B1C B1C B2C 79.0(6) 9_556 10_556 ?
B1C B1C B2C 32.4(10) 8_556 10_556 ?
B2C B1C B2C 47.6(7) 11_556 10_556 ?
B2C B2C B2C 120.001(5) 6 5 ?
B2C B2C B1C 104.3(15) 6 5 ?
B2C B2C B1C 106.3(17) 5 5 ?
B2C B2C B1C 130.6(8) 6 3 ?
B2C B2C B1C 41.1(7) 5 3 ?
B1C B2C B1C 65.2(12) 5 3 ?
B2C B2C B1C 99.5(12) 6 8_556 ?
B2C B2C B1C 100.8(10) 5 8_556 ?
B1C B2C B1C 11.2(5) 5 8_556 ?
B1C B2C B1C 60.6(7) 3 8_556 ?
B2C B2C B1C 40.0(13) 6 . ?
B2C B2C B1C 130.0(6) 5 . ?
B1C B2C B1C 64.4(4) 5 . ?
B1C B2C B1C 108.7(9) 3 . ?
B1C B2C B1C 60.1(2) 8_556 . ?
B2C B2C B2C 90.000(6) 6 3 ?
B2C B2C B2C 30.000(7) 5 3 ?
B1C B2C B2C 117.9(14) 5 3 ?
B1C B2C B2C 60.4(10) 3 3 ?
B1C B2C B2C 108.2(7) 8_556 3 ?
B1C B2C B2C 107.4(10) . 3 ?
B2C B2C B2C 30.000(5) 6 2 ?
B2C B2C B2C 90.000(6) 5 2 ?
B1C B2C B2C 116.6(11) 5 2 ?
B1C B2C B2C 108.5(10) 3 2 ?
B1C B2C B2C 107.4(10) 8_556 2 ?
B1C B2C B2C 59.1(14) . 2 ?
B2C B2C B2C 60.000(5) 3 2 ?
B2C B2C B2C 60.000(4) 6 4 ?
B2C B2C B2C 60.000(8) 5 4 ?
B1C B2C B2C 121.9(9) 5 4 ?
B1C B2C B2C 84.1(10) 3 4 ?
B1C B2C B2C 110.7(8) 8_556 4 ?
B1C B2C B2C 82.9(12) . 4 ?
B2C B2C B2C 30.000(3) 3 4 ?
B2C B2C B2C 30.000(2) 2 4 ?
B2C B2C B1C 121.4(5) 6 12_556 ?
B2C B2C B1C 53.0(9) 5 12_556 ?
B1C B2C B1C 54.1(7) 5 12_556 ?
B1C B2C B1C 14.1(6) 3 12_556 ?
B1C B2C B1C 47.9(3) 8_556 12_556 ?
B1C B2C B1C 95.0(5) . 12_556 ?
B2C B2C B1C 66.7(10) 3 12_556 ?
B2C B2C B1C 104.7(7) 2 12_556 ?
B2C B2C B1C 85.3(9) 4 12_556 ?
B2C B2C B1C 52.0(6) 6 10_556 ?
B2C B2C B1C 121.1(6) 5 10_556 ?
B1C B2C B1C 53.3(7) 5 10_556 ?
B1C B2C B1C 95.0(5) 3 10_556 ?
B1C B2C B1C 47.5(6) 8_556 10_556 ?
B1C B2C B1C 14.0(6) . 10_556 ?
B2C B2C B1C 103.9(9) 3 10_556 ?
B2C B2C B1C 65.6(9) 2 10_556 ?
B2C B2C B1C 84.3(10) 4 10_556 ?
B1C B2C B1C 81.2(7) 12_556 10_556 ?
Cl1 C1D Cl1 106(5) . 10_556 ?
O6W O3W O7W 51(3) . . ?
O6W O3W O5W 90(4) . . ?
O7W O3W O5W 39(2) . . ?
O6W O3W O4W 135(4) . . ?
O7W O3W O4W 85(3) . . ?
O5W O3W O4W 46(3) . . ?
O5W O4W O3W 59.1(13) . . ?
O5W O4W O3W 59.1(13) . 4_565 ?
O3W O4W O3W 118(3) . 4_565 ?
O7W O5W O7W 85(10) . 7_566 ?
O7W O5W O4W 137(5) . . ?
O7W O5W O4W 137(5) 7_566 . ?
O7W O5W O5W 43(5) . 7_566 ?
O7W O5W O5W 43(5) 7_566 7_566 ?
O4W O5W O5W 180.00(5) . 7_566 ?
O7W O5W O3W 63(3) . . ?
O7W O5W O3W 146(8) 7_566 . ?
O4W O5W O3W 75(3) . . ?
O5W O5W O3W 105(3) 7_566 . ?
O7W O5W O3W 146(8) . 4_565 ?
O7W O5W O3W 63(3) 7_566 4_565 ?
O4W O5W O3W 75(3) . 4_565 ?
O5W O5W O3W 105(3) 7_566 4_565 ?
O3W O5W O3W 150(6) . 4_565 ?
O7W O6W O3W 75(3) . 10_556 ?
O7W O6W O3W 75(3) . . ?
O3W O6W O3W 148(7) 10_556 . ?
O5W O7W O5W 95(10) . 7_566 ?
O5W O7W O6W 132(5) . . ?
O5W O7W O6W 132(5) 7_566 . ?
O5W O7W O7W 47(5) . 7_566 ?
O5W O7W O7W 47(5) 7_566 7_566 ?
O6W O7W O7W 169(8) . 7_566 ?
O5W O7W O3W 78(3) . . ?
O5W O7W O3W 166(6) 7_566 . ?
O6W O7W O3W 54(3) . . ?
O7W O7W O3W 124(3) 7_566 . ?
O5W O7W O3W 166(6) . 10_556 ?
O5W O7W O3W 78(3) 7_566 10_556 ?
O6W O7W O3W 54(3) . 10_556 ?
O7W O7W O3W 124(3) 7_566 10_556 ?
O3W O7W O3W 107(5) . 10_556 ?
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 1.371(8) . ?
C11 C12 1.388(6) . ?
C11 C12 1.388(6) 10 ?
C12 C13 1.394(7) . ?
C12 C1 1.510(7) . ?
C13 C14 1.388(7) . ?
C14 C13 1.388(7) 10 ?
C14 C17 1.513(13) . ?
C17 C19' 1.463(12) 10 ?
C17 C19' 1.463(12) . ?
C17 C19 1.464(12) . ?
C17 C19 1.464(12) 10 ?
C17 C18 1.473(12) . ?
C17 C18' 1.474(12) . ?
C1 C26 1.511(6) . ?
O2 C21 1.387(5) . ?
C21 C26 1.384(7) . ?
C21 C22 1.394(6) . ?
C22 C23 1.386(6) . ?
C22 C2 1.502(7) . ?
C23 C24 1.387(7) . ?
C24 C25 1.388(7) . ?
C24 C27 1.539(7) . ?
C25 C26 1.397(6) . ?
C27 C30 1.506(8) . ?
C27 C29 1.525(7) . ?
C27 C28 1.526(8) . ?
C2 C36 1.508(6) . ?
O3 C31 1.380(5) . ?
C31 C36 1.390(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.389(6) . ?
C32 C3 1.508(6) . ?
C33 C34 1.390(6) . ?
C34 C35 1.382(6) . ?
C34 C37 1.528(6) . ?
C35 C36 1.393(6) . ?
C37 C40 1.525(7) . ?
C37 C38 1.531(7) . ?
C37 C39 1.531(7) . ?
C3 C32 1.508(6) 10 ?
C01 C01 1.585(16) 10 ?
C01 B14 1.636(14) . ?
C01 B15 1.652(12) . ?
C01 B16 1.696(12) . ?
C01 B13 1.709(13) . ?
B12 B13 1.64(3) . ?
B12 B18 1.73(2) 10 ?
B12 B18 1.73(2) . ?
B12 B14 1.825(16) 10 ?
B12 B14 1.825(16) . ?
B13 B14 1.680(13) . ?
B13 B14 1.680(13) 10 ?
B13 C01 1.709(13) 10 ?
B14 B15 1.725(13) . ?
B14 B18 1.81(2) . ?
B15 B16 1.655(10) . ?
B15 B17 1.724(11) . ?
B15 B18 1.727(18) . ?
B16 B15 1.655(10) 10 ?
B16 B17 1.692(17) . ?
B16 C01 1.696(12) 10 ?
B17 B15 1.724(11) 10 ?
B17 B18 1.742(17) . ?
B17 B18 1.742(17) 10 ?
B18 B18 1.79(3) 10 ?
O4 C41 1.386(8) . ?
C41 C46 1.386(6) 10_556 ?
C41 C46 1.386(6) . ?
C44 C45 1.396(7) . ?
C44 C45 1.396(7) 10_556 ?
C44 C47 1.519(13) . ?
C45 C46 1.385(7) . ?
C46 C4 1.510(7) . ?
C47 C48 1.480(11) 10_556 ?
C47 C48 1.480(11) . ?
C47 C49 1.506(11) 10_556 ?
C47 C49 1.506(11) . ?
C47 C50 1.508(11) . ?
C47 C50 1.508(11) 10_556 ?
C4 C52 1.509(7) . ?
O5 C51 1.383(6) . ?
C51 C52 1.393(7) . ?
C51 C56 1.395(7) . ?
C52 C53 1.391(7) . ?
C53 C54 1.394(7) . ?
C54 C55 1.387(7) . ?
C54 C57 1.517(7) . ?
C55 C56 1.383(7) . ?
C56 C5 1.518(7) . ?
C57 C60 1.517(7) . ?
C57 C59' 1.518(7) . ?
C57 C60' 1.520(7) . ?
C57 C58 1.521(7) . ?
C57 C58' 1.525(7) . ?
C57 C59 1.526(7) . ?
C5 C62 1.511(7) . ?
O6 C61 1.390(6) . ?
C61 C62 1.383(7) . ?
C61 C66 1.394(7) . ?
C62 C63 1.388(7) . ?
C63 C64 1.384(7) . ?
C64 C65 1.392(7) . ?
C64 C67 1.524(7) . ?
C65 C66 1.396(7) . ?
C66 C6 1.503(6) . ?
C67 C69 1.512(10) . ?
C67 C70 1.517(9) . ?
C67 C68 1.529(9) . ?
C6 C66 1.503(6) 10_556 ?
C02 B25 1.681(10) . ?
C02 B22 1.694(11) . ?
C02 C02 1.707(14) 10_556 ?
C02 B23 1.719(12) . ?
C02 B24 1.727(10) . ?
B22 C02 1.694(11) 10_556 ?
B22 B25 1.730(9) 10_556 ?
B22 B25 1.730(9) . ?
B22 B26 1.773(15) . ?
B23 C02 1.719(12) 10_556 ?
B23 B24 1.722(13) 10_556 ?
B23 B24 1.722(13) . ?
B23 B28 1.737(18) . ?
B24 B27 1.714(13) . ?
B24 B28 1.720(13) . ?
B24 B25 1.774(12) . ?
B25 B26 1.703(9) . ?
B25 B27 1.722(11) . ?
B26 B25 1.703(9) 10_556 ?
B26 B27 1.758(12) 10_556 ?
B26 B27 1.758(12) . ?
B27 B28 1.772(15) . ?
B27 B27 1.808(19) 10_556 ?
B28 B24 1.720(13) 10_556 ?
B28 B27 1.772(15) 10_556 ?
B1C B1C 0.62(2) 10_556 ?
B1C B2C 1.14(2) 6 ?
B1C B1C 1.584(10) 6 ?
B1C B1C 1.584(10) 5 ?
B1C B2C 1.68(3) 2 ?
B1C B2C 1.699(5) 9_556 ?
B1C B2C 1.699(5) . ?
B1C B1C 1.702(5) 9_556 ?
B1C B1C 1.702(5) 8_556 ?
B1C B2C 2.099(18) 11_556 ?
B1C B2C 2.117(13) 10_556 ?
B2C B2C 0.983(17) 6 ?
B2C B2C 0.983(17) 5 ?
B2C B1C 1.14(2) 5 ?
B2C B1C 1.68(3) 3 ?
B2C B1C 1.699(5) 8_556 ?
B2C B2C 1.70(3) 3 ?
B2C B2C 1.70(3) 2 ?
B2C B2C 1.97(3) 4 ?
B2C B1C 2.099(18) 12_556 ?
B2C B1C 2.117(13) 10_556 ?
C1D Cl1 1.70(6) . ?
C1D Cl1 1.70(6) 10_556 ?
O3W O6W 1.16(3) . ?
O3W O7W 1.39(5) . ?
O3W O5W 1.52(3) . ?
O3W O4W 1.71(3) . ?
O4W O5W 1.27(6) . ?
O4W O3W 1.71(3) 4_565 ?
O5W O7W 0.98(4) . ?
O5W O7W 0.98(4) 7_566 ?
O5W O5W 1.44(14) 7_566 ?
O5W O3W 1.52(3) 4_565 ?
O6W O7W 1.11(7) . ?
O6W O3W 1.16(3) 10_556 ?
O7W O5W 0.98(4) 7_566 ?
O7W O7W 1.33(14) 7_566 ?
O7W O3W 1.39(5) 10_556 ?
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 -176.4(5) . . . . ?
C12 C11 C12 C13 6.3(9) 10 . . . ?
O1 C11 C12 C1 6.2(8) . . . . ?
C12 C11 C12 C1 -171.1(4) 10 . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C1 C12 C13 C14 177.4(6) . . . . ?
C12 C13 C14 C13 -5.8(11) . . . 10 ?
C12 C13 C14 C17 177.0(6) . . . . ?
C13 C14 C17 C19' -28.0(7) 10 . . 10 ?
C13 C14 C17 C19' 149.1(7) . . . 10 ?
C13 C14 C17 C19' -149.1(7) 10 . . . ?
C13 C14 C17 C19' 28.0(7) . . . . ?
C13 C14 C17 C19 152.0(7) 10 . . . ?
C13 C14 C17 C19 -30.9(7) . . . . ?
C13 C14 C17 C19 30.9(7) 10 . . 10 ?
C13 C14 C17 C19 -152.0(7) . . . 10 ?
C13 C14 C17 C18 -88.5(6) 10 . . . ?
C13 C14 C17 C18 88.5(6) . . . . ?
C13 C14 C17 C18' 91.5(6) 10 . . . ?
C13 C14 C17 C18' -91.5(6) . . . . ?
C11 C12 C1 C26 -94.8(6) . . . . ?
C13 C12 C1 C26 87.8(6) . . . . ?
C26 C21 C22 C23 6.8(6) . . . . ?
O2 C21 C22 C23 -174.9(4) . . . . ?
C26 C21 C22 C2 -172.2(4) . . . . ?
O2 C21 C22 C2 6.1(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C2 C22 C23 C24 178.8(4) . . . . ?
C22 C23 C24 C25 -5.4(7) . . . . ?
C22 C23 C24 C27 176.4(4) . . . . ?
C23 C24 C25 C26 4.7(7) . . . . ?
C27 C24 C25 C26 -177.0(4) . . . . ?
O2 C21 C26 C25 174.4(4) . . . . ?
C22 C21 C26 C25 -7.3(6) . . . . ?
O2 C21 C26 C1 -7.8(6) . . . . ?
C22 C21 C26 C1 170.5(4) . . . . ?
C24 C25 C26 C21 1.4(7) . . . . ?
C24 C25 C26 C1 -176.5(4) . . . . ?
C12 C1 C26 C21 97.9(5) . . . . ?
C12 C1 C26 C25 -84.3(5) . . . . ?
C23 C24 C27 C30 67.4(6) . . . . ?
C25 C24 C27 C30 -110.7(6) . . . . ?
C23 C24 C27 C29 -52.9(6) . . . . ?
C25 C24 C27 C29 129.0(5) . . . . ?
C23 C24 C27 C28 -172.5(5) . . . . ?
C25 C24 C27 C28 9.4(7) . . . . ?
C23 C22 C2 C36 83.4(5) . . . . ?
C21 C22 C2 C36 -97.7(5) . . . . ?
O3 C31 C32 C33 -175.6(4) . . . . ?
C36 C31 C32 C33 6.8(6) . . . . ?
O3 C31 C32 C3 8.4(6) . . . . ?
C36 C31 C32 C3 -169.2(4) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C3 C32 C33 C34 175.4(4) . . . . ?
C32 C33 C34 C35 -4.9(7) . . . . ?
C32 C33 C34 C37 178.4(4) . . . . ?
C33 C34 C35 C36 4.7(7) . . . . ?
C37 C34 C35 C36 -178.7(4) . . . . ?
O3 C31 C36 C35 175.4(4) . . . . ?
C32 C31 C36 C35 -7.0(7) . . . . ?
O3 C31 C36 C2 -4.6(7) . . . . ?
C32 C31 C36 C2 173.0(4) . . . . ?
C34 C35 C36 C31 1.1(7) . . . . ?
C34 C35 C36 C2 -178.9(4) . . . . ?
C22 C2 C36 C31 95.3(5) . . . . ?
C22 C2 C36 C35 -84.7(5) . . . . ?
C35 C34 C37 C40 -94.1(6) . . . . ?
C33 C34 C37 C40 82.3(6) . . . . ?
C35 C34 C37 C38 27.4(6) . . . . ?
C33 C34 C37 C38 -156.1(5) . . . . ?
C35 C34 C37 C39 146.5(5) . . . . ?
C33 C34 C37 C39 -37.0(6) . . . . ?
C33 C32 C3 C32 86.6(7) . . . 10 ?
C31 C32 C3 C32 -97.4(6) . . . 10 ?
B18 B12 B13 B14 102.4(9) 10 . . . ?
B18 B12 B13 B14 36.8(8) . . . . ?
B14 B12 B13 B14 139.1(10) 10 . . . ?
B18 B12 B13 B14 -36.8(8) 10 . . 10 ?
B18 B12 B13 B14 -102.4(9) . . . 10 ?
B14 B12 B13 B14 -139.1(10) . . . 10 ?
B18 B12 B13 C01 3.4(9) 10 . . 10 ?
B18 B12 B13 C01 -62.1(7) . . . 10 ?
B14 B12 B13 C01 40.2(6) 10 . . 10 ?
B14 B12 B13 C01 -98.9(7) . . . 10 ?
B18 B12 B13 C01 62.1(7) 10 . . . ?
B18 B12 B13 C01 -3.4(9) . . . . ?
B14 B12 B13 C01 98.9(7) 10 . . . ?
B14 B12 B13 C01 -40.2(6) . . . . ?
C01 C01 B13 B12 -100.4(6) 10 . . . ?
B14 C01 B13 B12 44.5(7) . . . . ?
B15 C01 B13 B12 2.7(7) . . . . ?
B16 C01 B13 B12 -60.8(8) . . . . ?
C01 C01 B13 B14 -144.9(7) 10 . . . ?
B15 C01 B13 B14 -41.8(7) . . . . ?
B16 C01 B13 B14 -105.3(8) . . . . ?
C01 C01 B13 B14 -30.3(6) 10 . . 10 ?
B14 C01 B13 B14 114.6(13) . . . 10 ?
B15 C01 B13 B14 72.8(10) . . . 10 ?
B16 C01 B13 B14 9.2(12) . . . 10 ?
B14 C01 B13 C01 144.9(7) . . . 10 ?
B15 C01 B13 C01 103.1(6) . . . 10 ?
B16 C01 B13 C01 39.5(9) . . . 10 ?
C01 C01 B14 B13 33.8(7) 10 . . . ?
B15 C01 B14 B13 135.1(8) . . . . ?
B16 C01 B14 B13 102.2(8) . . . . ?
C01 C01 B14 B15 -101.4(5) 10 . . . ?
B16 C01 B14 B15 -32.9(6) . . . . ?
B13 C01 B14 B15 -135.1(8) . . . . ?
C01 C01 B14 B18 -63.0(8) 10 . . . ?
B15 C01 B14 B18 38.3(8) . . . . ?
B16 C01 B14 B18 5.4(10) . . . . ?
B13 C01 B14 B18 -96.8(10) . . . . ?
C01 C01 B14 B12 -4.2(10) 10 . . . ?
B15 C01 B14 B12 97.2(10) . . . . ?
B16 C01 B14 B12 64.3(10) . . . . ?
B13 C01 B14 B12 -37.9(9) . . . . ?
B12 B13 B14 C01 -133.8(9) . . . . ?
B14 B13 B14 C01 -90.6(11) 10 . . . ?
C01 B13 B14 C01 -29.4(7) 10 . . . ?
B12 B13 B14 B15 -94.6(10) . . . . ?
B14 B13 B14 B15 -51.4(15) 10 . . . ?
C01 B13 B14 B15 9.8(12) 10 . . . ?
C01 B13 B14 B15 39.1(7) . . . . ?
B12 B13 B14 B18 -34.1(9) . . . . ?
B14 B13 B14 B18 9.1(15) 10 . . . ?
C01 B13 B14 B18 70.3(11) 10 . . . ?
C01 B13 B14 B18 99.7(8) . . . . ?
B14 B13 B14 B12 43.2(11) 10 . . . ?
C01 B13 B14 B12 104.4(10) 10 . . . ?
C01 B13 B14 B12 133.8(9) . . . . ?
B13 B12 B14 C01 41.1(8) . . . . ?
B18 B12 B14 C01 -57.7(15) 10 . . . ?
B18 B12 B14 C01 -98.1(9) . . . . ?
B14 B12 B14 C01 6.3(15) 10 . . . ?
B18 B12 B14 B13 -98.8(12) 10 . . . ?
B18 B12 B14 B13 -139.2(9) . . . . ?
B14 B12 B14 B13 -34.8(10) 10 . . . ?
B13 B12 B14 B15 101.8(9) . . . . ?
B18 B12 B14 B15 3.0(14) 10 . . . ?
B18 B12 B14 B15 -37.5(8) . . . . ?
B14 B12 B14 B15 66.9(13) 10 . . . ?
B13 B12 B14 B18 139.2(9) . . . . ?
B18 B12 B14 B18 40.4(12) 10 . . . ?
B14 B12 B14 B18 104.4(11) 10 . . . ?
C01 C01 B15 B16 -37.4(4) 10 . . . ?
B14 C01 B15 B16 -144.5(7) . . . . ?
B13 C01 B15 B16 -104.1(6) . . . . ?
C01 C01 B15 B17 1.9(6) 10 . . . ?
B14 C01 B15 B17 -105.2(8) . . . . ?
B16 C01 B15 B17 39.3(6) . . . . ?
B13 C01 B15 B17 -64.8(7) . . . . ?
C01 C01 B15 B14 107.0(5) 10 . . . ?
B16 C01 B15 B14 144.5(7) . . . . ?
B13 C01 B15 B14 40.4(6) . . . . ?
C01 C01 B15 B18 65.8(7) 10 . . . ?
B14 C01 B15 B18 -41.2(8) . . . . ?
B16 C01 B15 B18 103.3(8) . . . . ?
B13 C01 B15 B18 -0.8(9) . . . . ?
B13 B14 B15 C01 -40.7(8) . . . . ?
B18 B14 B15 C01 -135.2(8) . . . . ?
B12 B14 B15 C01 -98.4(9) . . . . ?
C01 B14 B15 B16 33.2(7) . . . . ?
B13 B14 B15 B16 -7.5(12) . . . . ?
B18 B14 B15 B16 -101.9(9) . . . . ?
B12 B14 B15 B16 -65.2(11) . . . . ?
C01 B14 B15 B17 98.3(7) . . . . ?
B13 B14 B15 B17 57.6(11) . . . . ?
B18 B14 B15 B17 -36.9(8) . . . . ?
B12 B14 B15 B17 -0.2(11) . . . . ?
C01 B14 B15 B18 135.2(8) . . . . ?
B13 B14 B15 B18 94.5(11) . . . . ?
B12 B14 B15 B18 36.7(9) . . . . ?
C01 B15 B16 B15 95.4(8) . . . 10 ?
B17 B15 B16 B15 -40.7(8) . . . 10 ?
B14 B15 B16 B15 63.6(12) . . . 10 ?
B18 B15 B16 B15 -4.2(13) . . . 10 ?
C01 B15 B16 B17 136.0(6) . . . . ?
B14 B15 B16 B17 104.2(8) . . . . ?
B18 B15 B16 B17 36.5(9) . . . . ?
B17 B15 B16 C01 -136.0(6) . . . . ?
B14 B15 B16 C01 -31.8(7) . . . . ?
B18 B15 B16 C01 -99.6(8) . . . . ?
C01 B15 B16 C01 33.5(6) . . . 10 ?
B17 B15 B16 C01 -102.6(7) . . . 10 ?
B14 B15 B16 C01 1.7(10) . . . 10 ?
B18 B15 B16 C01 -66.1(10) . . . 10 ?
C01 C01 B16 B15 139.7(5) 10 . . . ?
B14 C01 B16 B15 34.4(7) . . . . ?
B13 C01 B16 B15 100.1(8) . . . . ?
C01 C01 B16 B15 34.9(5) 10 . . 10 ?
B14 C01 B16 B15 -70.4(9) . . . 10 ?
B15 C01 B16 B15 -104.8(9) . . . 10 ?
B13 C01 B16 B15 -4.7(11) . . . 10 ?
C01 C01 B16 B17 99.7(4) 10 . . . ?
B14 C01 B16 B17 -5.6(7) . . . . ?
B15 C01 B16 B17 -40.0(5) . . . . ?
B13 C01 B16 B17 60.1(8) . . . . ?
B14 C01 B16 C01 -105.3(6) . . . 10 ?
B15 C01 B16 C01 -139.7(5) . . . 10 ?
B13 C01 B16 C01 -39.6(9) . . . 10 ?
B15 B16 B17 B15 136.0(8) 10 . . . ?
C01 B16 B17 B15 38.7(5) . . . . ?
C01 B16 B17 B15 97.4(6) 10 . . . ?
B15 B16 B17 B15 -136.0(8) . . . 10 ?
C01 B16 B17 B15 -97.4(6) . . . 10 ?
C01 B16 B17 B15 -38.7(5) 10 . . 10 ?
B15 B16 B17 B18 -35.5(7) . . . . ?
B15 B16 B17 B18 100.5(8) 10 . . . ?
C01 B16 B17 B18 3.1(8) . . . . ?
C01 B16 B17 B18 61.8(7) 10 . . . ?
B15 B16 B17 B18 -100.5(8) . . . 10 ?
B15 B16 B17 B18 35.5(7) 10 . . 10 ?
C01 B16 B17 B18 -61.8(7) . . . 10 ?
C01 B16 B17 B18 -3.1(8) 10 . . 10 ?
C01 B15 B17 B16 -40.1(6) . . . . ?
B14 B15 B17 B16 -102.0(8) . . . . ?
B18 B15 B17 B16 -140.0(9) . . . . ?
C01 B15 B17 B15 -2.8(10) . . . 10 ?
B16 B15 B17 B15 37.2(7) . . . 10 ?
B14 B15 B17 B15 -64.8(10) . . . 10 ?
B18 B15 B17 B15 -102.7(9) . . . 10 ?
C01 B15 B17 B18 99.9(8) . . . . ?
B16 B15 B17 B18 140.0(9) . . . . ?
B14 B15 B17 B18 37.9(9) . . . . ?
C01 B15 B17 B18 59.3(10) . . . 10 ?
B16 B15 B17 B18 99.4(9) . . . 10 ?
B14 B15 B17 B18 -2.6(10) . . . 10 ?
B18 B15 B17 B18 -40.5(10) . . . 10 ?
C01 B15 B18 B12 -1.3(11) . . . . ?
B16 B15 B18 B12 64.1(11) . . . . ?
B17 B15 B18 B12 100.4(10) . . . . ?
B14 B15 B18 B12 -40.0(8) . . . . ?
C01 B15 B18 B17 -101.6(7) . . . . ?
B16 B15 B18 B17 -36.3(8) . . . . ?
B14 B15 B18 B17 -140.3(8) . . . . ?
C01 B15 B18 B18 -62.9(6) . . . 10 ?
B16 B15 B18 B18 2.5(8) . . . 10 ?
B17 B15 B18 B18 38.8(4) . . . 10 ?
B14 B15 B18 B18 -101.6(6) . . . 10 ?
C01 B15 B18 B14 38.7(7) . . . . ?
B16 B15 B18 B14 104.1(8) . . . . ?
B17 B15 B18 B14 140.3(8) . . . . ?
B13 B12 B18 B15 2.9(11) . . . . ?
B18 B12 B18 B15 -98.0(10) 10 . . . ?
B14 B12 B18 B15 -58.2(14) 10 . . . ?
B14 B12 B18 B15 38.3(8) . . . . ?
B13 B12 B18 B17 65.7(11) . . . . ?
B18 B12 B18 B17 -35.3(13) 10 . . . ?
B14 B12 B18 B17 4.6(16) 10 . . . ?
B14 B12 B18 B17 101.0(10) . . . . ?
B13 B12 B18 B18 100.9(7) . . . 10 ?
B14 B12 B18 B18 39.9(7) 10 . . 10 ?
B14 B12 B18 B18 136.3(8) . . . 10 ?
B13 B12 B18 B14 -35.3(7) . . . . ?
B18 B12 B18 B14 -136.3(8) 10 . . . ?
B14 B12 B18 B14 -96.4(13) 10 . . . ?
B16 B17 B18 B15 34.8(6) . . . . ?
B15 B17 B18 B15 95.7(9) 10 . . . ?
B18 B17 B18 B15 135.3(6) 10 . . . ?
B16 B17 B18 B12 -65.4(12) . . . . ?
B15 B17 B18 B12 -100.2(12) . . . . ?
B15 B17 B18 B12 -4.4(14) 10 . . . ?
B18 B17 B18 B12 35.2(13) 10 . . . ?
B16 B17 B18 B18 -100.6(6) . . . 10 ?
B15 B17 B18 B18 -135.3(6) . . . 10 ?
B15 B17 B18 B18 -39.6(4) 10 . . 10 ?
B16 B17 B18 B14 0.0(11) . . . . ?
B15 B17 B18 B14 -34.7(7) . . . . ?
B15 B17 B18 B14 61.0(11) 10 . . . ?
B18 B17 B18 B14 100.6(9) 10 . . . ?
C01 B14 B18 B15 -38.5(7) . . . . ?
B13 B14 B18 B15 -102.5(8) . . . . ?
B12 B14 B18 B15 -136.0(9) . . . . ?
C01 B14 B18 B12 97.5(8) . . . . ?
B13 B14 B18 B12 33.6(8) . . . . ?
B15 B14 B18 B12 136.0(9) . . . . ?
C01 B14 B18 B17 -3.2(11) . . . . ?
B13 B14 B18 B17 -67.2(11) . . . . ?
B15 B14 B18 B17 35.3(7) . . . . ?
B12 B14 B18 B17 -100.7(10) . . . . ?
C01 B14 B18 B18 59.1(7) . . . 10 ?
B13 B14 B18 B18 -4.9(8) . . . 10 ?
B15 B14 B18 B18 97.6(5) . . . 10 ?
B12 B14 B18 B18 -38.4(6) . . . 10 ?
C45 C44 C45 C46 4.2(12) 10_556 . . . ?
C47 C44 C45 C46 -176.5(5) . . . . ?
C44 C45 C46 C41 0.2(9) . . . . ?
C44 C45 C46 C4 -175.6(6) . . . . ?
C46 C41 C46 C45 -4.9(10) 10_556 . . . ?
O4 C41 C46 C45 178.6(5) . . . . ?
C46 C41 C46 C4 170.8(4) 10_556 . . . ?
O4 C41 C46 C4 -5.7(9) . . . . ?
C45 C44 C47 C48 -174.9(8) . . . 10_556 ?
C45 C44 C47 C48 4.3(8) 10_556 . . 10_556 ?
C45 C44 C47 C48 -4.3(8) . . . . ?
C45 C44 C47 C48 174.9(8) 10_556 . . . ?
C45 C44 C47 C49 63.4(8) . . . 10_556 ?
C45 C44 C47 C49 -117.4(8) 10_556 . . 10_556 ?
C45 C44 C47 C49 117.4(8) . . . . ?
C45 C44 C47 C49 -63.4(8) 10_556 . . . ?
C45 C44 C47 C50 -125.5(8) . . . . ?
C45 C44 C47 C50 53.7(8) 10_556 . . . ?
C45 C44 C47 C50 -53.7(8) . . . 10_556 ?
C45 C44 C47 C50 125.5(8) 10_556 . . 10_556 ?
C45 C46 C4 C52 -90.5(6) . . . . ?
C41 C46 C4 C52 93.8(6) . . . . ?
O5 C51 C52 C53 -174.2(4) . . . . ?
C56 C51 C52 C53 8.7(7) . . . . ?
O5 C51 C52 C4 9.6(7) . . . . ?
C56 C51 C52 C4 -167.5(4) . . . . ?
C46 C4 C52 C53 85.9(6) . . . . ?
C46 C4 C52 C51 -98.0(6) . . . . ?
C51 C52 C53 C54 -2.7(7) . . . . ?
C4 C52 C53 C54 173.6(4) . . . . ?
C52 C53 C54 C55 -4.4(7) . . . . ?
C52 C53 C54 C57 179.6(4) . . . . ?
C53 C54 C55 C56 5.8(7) . . . . ?
C57 C54 C55 C56 -178.2(4) . . . . ?
C54 C55 C56 C51 0.0(7) . . . . ?
C54 C55 C56 C5 -178.8(4) . . . . ?
O5 C51 C56 C55 175.4(4) . . . . ?
C52 C51 C56 C55 -7.4(7) . . . . ?
O5 C51 C56 C5 -5.8(6) . . . . ?
C52 C51 C56 C5 171.3(4) . . . . ?
C55 C54 C57 C60 52.5(6) . . . . ?
C53 C54 C57 C60 -131.7(6) . . . . ?
C55 C54 C57 C59' -105.0(6) . . . . ?
C53 C54 C57 C59' 70.8(6) . . . . ?
C55 C54 C57 C60' 15.4(6) . . . . ?
C53 C54 C57 C60' -168.8(6) . . . . ?
C55 C54 C57 C58 173.1(6) . . . . ?
C53 C54 C57 C58 -11.1(6) . . . . ?
C55 C54 C57 C58' 135.2(6) . . . . ?
C53 C54 C57 C58' -49.0(6) . . . . ?
C55 C54 C57 C59 -67.4(6) . . . . ?
C53 C54 C57 C59 108.4(6) . . . . ?
C55 C56 C5 C62 -84.1(6) . . . . ?
C51 C56 C5 C62 97.1(5) . . . . ?
O6 C61 C62 C63 -177.6(4) . . . . ?
C66 C61 C62 C63 5.4(7) . . . . ?
O6 C61 C62 C5 4.6(7) . . . . ?
C66 C61 C62 C5 -172.4(4) . . . . ?
C56 C5 C62 C61 -95.6(5) . . . . ?
C56 C5 C62 C63 86.6(5) . . . . ?
C61 C62 C63 C64 -1.1(7) . . . . ?
C5 C62 C63 C64 176.8(4) . . . . ?
C62 C63 C64 C65 -2.5(7) . . . . ?
C62 C63 C64 C67 178.7(5) . . . . ?
C63 C64 C65 C66 1.9(7) . . . . ?
C67 C64 C65 C66 -179.3(5) . . . . ?
C62 C61 C66 C65 -5.9(7) . . . . ?
O6 C61 C66 C65 177.1(4) . . . . ?
C62 C61 C66 C6 168.6(5) . . . . ?
O6 C61 C66 C6 -8.3(7) . . . . ?
C64 C65 C66 C61 2.2(7) . . . . ?
C64 C65 C66 C6 -172.6(5) . . . . ?
C63 C64 C67 C69 -68.2(7) . . . . ?
C65 C64 C67 C69 113.0(7) . . . . ?
C63 C64 C67 C70 52.3(8) . . . . ?
C65 C64 C67 C70 -126.4(6) . . . . ?
C63 C64 C67 C68 170.5(6) . . . . ?
C65 C64 C67 C68 -8.2(8) . . . . ?
C61 C66 C6 C66 95.1(7) . . . 10_556 ?
C65 C66 C6 C66 -90.4(7) . . . 10_556 ?
B25 C02 B22 C02 136.0(4) . . . 10_556 ?
B23 C02 B22 C02 33.3(7) . . . 10_556 ?
B24 C02 B22 C02 98.4(6) . . . 10_556 ?
B25 C02 B22 B25 97.8(7) . . . 10_556 ?
C02 C02 B22 B25 -38.2(4) 10_556 . . 10_556 ?
B23 C02 B22 B25 -4.9(8) . . . 10_556 ?
B24 C02 B22 B25 60.2(8) . . . 10_556 ?
C02 C02 B22 B25 -136.0(4) 10_556 . . . ?
B23 C02 B22 B25 -102.7(6) . . . . ?
B24 C02 B22 B25 -37.6(6) . . . . ?
B25 C02 B22 B26 37.2(4) . . . . ?
C02 C02 B22 B26 -98.8(4) 10_556 . . . ?
B23 C02 B22 B26 -65.5(6) . . . . ?
B24 C02 B22 B26 -0.4(7) . . . . ?
B25 C02 B23 C02 -99.5(5) . . . 10_556 ?
B22 C02 B23 C02 -33.1(7) . . . 10_556 ?
B24 C02 B23 C02 -138.2(6) . . . 10_556 ?
B25 C02 B23 B24 -62.1(8) . . . 10_556 ?
B22 C02 B23 B24 4.3(9) . . . 10_556 ?
C02 C02 B23 B24 37.4(4) 10_556 . . 10_556 ?
B24 C02 B23 B24 -100.7(9) . . . 10_556 ?
B25 C02 B23 B24 38.7(6) . . . . ?
B22 C02 B23 B24 105.1(6) . . . . ?
C02 C02 B23 B24 138.2(6) 10_556 . . . ?
B25 C02 B23 B28 0.8(6) . . . . ?
B22 C02 B23 B28 67.2(6) . . . . ?
C02 C02 B23 B28 100.3(5) 10_556 . . . ?
B24 C02 B23 B28 -37.8(5) . . . . ?
C02 B23 B24 B27 -97.6(6) . . . . ?
C02 B23 B24 B27 -60.4(9) 10_556 . . . ?
B24 B23 B24 B27 3.2(11) 10_556 . . . ?
B28 B23 B24 B27 39.7(7) . . . . ?
C02 B23 B24 B28 -137.3(7) . . . . ?
C02 B23 B24 B28 -100.2(8) 10_556 . . . ?
B24 B23 B24 B28 -36.5(8) 10_556 . . . ?
C02 B23 B24 C02 37.1(6) 10_556 . . . ?
B24 B23 B24 C02 100.7(8) 10_556 . . . ?
B28 B23 B24 C02 137.3(7) . . . . ?
C02 B23 B24 B25 -35.2(5) . . . . ?
C02 B23 B24 B25 1.9(9) 10_556 . . . ?
B24 B23 B24 B25 65.5(10) 10_556 . . . ?
B28 B23 B24 B25 102.1(8) . . . . ?
B25 C02 B24 B27 -35.2(6) . . . . ?
B22 C02 B24 B27 2.0(9) . . . . ?
C02 C02 B24 B27 66.1(7) 10_556 . . . ?
B23 C02 B24 B27 103.6(8) . . . . ?
B25 C02 B24 B28 -100.4(7) . . . . ?
B22 C02 B24 B28 -63.2(9) . . . . ?
C02 C02 B24 B28 0.8(7) 10_556 . . . ?
B23 C02 B24 B28 38.4(7) . . . . ?
B25 C02 B24 B23 -138.8(6) . . . . ?
B22 C02 B24 B23 -101.6(6) . . . . ?
C02 C02 B24 B23 -37.5(5) 10_556 . . . ?
B22 C02 B24 B25 37.2(6) . . . . ?
C02 C02 B24 B25 101.3(4) 10_556 . . . ?
B23 C02 B24 B25 138.8(6) . . . . ?
B22 C02 B25 B26 -40.0(6) . . . . ?
C02 C02 B25 B26 -0.9(6) 10_556 . . . ?
B23 C02 B25 B26 63.2(7) . . . . ?
B24 C02 B25 B26 100.7(7) . . . . ?
B22 C02 B25 B27 -105.3(6) . . . . ?
C02 C02 B25 B27 -66.3(5) 10_556 . . . ?
B23 C02 B25 B27 -2.1(7) . . . . ?
B24 C02 B25 B27 35.4(6) . . . . ?
C02 C02 B25 B22 39.1(4) 10_556 . . . ?
B23 C02 B25 B22 103.2(6) . . . . ?
B24 C02 B25 B22 140.7(6) . . . . ?
B22 C02 B25 B24 -140.7(6) . . . . ?
C02 C02 B25 B24 -101.6(5) 10_556 . . . ?
B23 C02 B25 B24 -37.5(6) . . . . ?
C02 B22 B25 C02 -39.0(5) 10_556 . . . ?
B25 B22 B25 C02 -100.3(7) 10_556 . . . ?
B26 B22 B25 C02 -136.4(6) . . . . ?
C02 B22 B25 B26 136.4(6) . . . . ?
C02 B22 B25 B26 97.4(6) 10_556 . . . ?
B25 B22 B25 B26 36.2(7) 10_556 . . . ?
C02 B22 B25 B27 98.3(6) . . . . ?
C02 B22 B25 B27 59.3(8) 10_556 . . . ?
B25 B22 B25 B27 -1.9(10) 10_556 . . . ?
B26 B22 B25 B27 -38.1(6) . . . . ?
C02 B22 B25 B24 35.4(5) . . . . ?
C02 B22 B25 B24 -3.6(8) 10_556 . . . ?
B25 B22 B25 B24 -64.9(9) 10_556 . . . ?
B26 B22 B25 B24 -101.1(6) . . . . ?
B27 B24 B25 C02 139.8(7) . . . . ?
B28 B24 B25 C02 100.0(7) . . . . ?
B23 B24 B25 C02 36.3(6) . . . . ?
B27 B24 B25 B26 38.6(6) . . . . ?
B28 B24 B25 B26 -1.2(8) . . . . ?
B23 B24 B25 B26 -64.9(8) . . . . ?
C02 B24 B25 B26 -101.2(6) . . . . ?
B28 B24 B25 B27 -39.8(6) . . . . ?
B23 B24 B25 B27 -103.5(8) . . . . ?
C02 B24 B25 B27 -139.8(7) . . . . ?
B27 B24 B25 B22 104.6(7) . . . . ?
B28 B24 B25 B22 64.8(8) . . . . ?
B23 B24 B25 B22 1.1(8) . . . . ?
C02 B24 B25 B22 -35.2(6) . . . . ?
C02 B25 B26 B25 1.4(9) . . . 10_556 ?
B27 B25 B26 B25 102.1(7) . . . 10_556 ?
B22 B25 B26 B25 -37.3(7) . . . 10_556 ?
B24 B25 B26 B25 64.9(8) . . . 10_556 ?
C02 B25 B26 B27 -61.6(8) . . . 10_556 ?
B27 B25 B26 B27 39.1(6) . . . 10_556 ?
B22 B25 B26 B27 -100.4(7) . . . 10_556 ?
B24 B25 B26 B27 1.9(8) . . . 10_556 ?
C02 B25 B26 B27 -100.7(6) . . . . ?
B22 B25 B26 B27 -139.4(6) . . . . ?
B24 B25 B26 B27 -37.2(6) . . . . ?
C02 B25 B26 B22 38.8(6) . . . . ?
B27 B25 B26 B22 139.4(6) . . . . ?
B24 B25 B26 B22 102.2(6) . . . . ?
C02 B22 B26 B25 -37.5(4) . . . . ?
C02 B22 B26 B25 -100.3(6) 10_556 . . . ?
B25 B22 B26 B25 -137.8(7) 10_556 . . . ?
C02 B22 B26 B25 100.3(6) . . . 10_556 ?
C02 B22 B26 B25 37.5(4) 10_556 . . 10_556 ?
B25 B22 B26 B25 137.8(7) . . . 10_556 ?
C02 B22 B26 B27 64.1(5) . . . 10_556 ?
C02 B22 B26 B27 1.4(6) 10_556 . . 10_556 ?
B25 B22 B26 B27 -36.2(5) 10_556 . . 10_556 ?
B25 B22 B26 B27 101.7(6) . . . 10_556 ?
C02 B22 B26 B27 -1.4(6) . . . . ?
C02 B22 B26 B27 -64.1(5) 10_556 . . . ?
B25 B22 B26 B27 -101.7(6) 10_556 . . . ?
B25 B22 B26 B27 36.2(5) . . . . ?
B28 B24 B27 B25 136.5(6) . . . . ?
B23 B24 B27 B25 97.4(7) . . . . ?
C02 B24 B27 B25 34.4(6) . . . . ?
B28 B24 B27 B26 99.3(7) . . . . ?
B23 B24 B27 B26 60.2(9) . . . . ?
C02 B24 B27 B26 -2.8(9) . . . . ?
B25 B24 B27 B26 -37.2(5) . . . . ?
B23 B24 B27 B28 -39.1(7) . . . . ?
C02 B24 B27 B28 -102.1(8) . . . . ?
B25 B24 B27 B28 -136.5(6) . . . . ?
B28 B24 B27 B27 37.1(4) . . . 10_556 ?
B23 B24 B27 B27 -2.0(7) . . . 10_556 ?
C02 B24 B27 B27 -65.0(6) . . . 10_556 ?
B25 B24 B27 B27 -99.4(4) . . . 10_556 ?
C02 B25 B27 B24 -35.9(6) . . . . ?
B26 B25 B27 B24 -137.7(7) . . . . ?
B22 B25 B27 B24 -99.5(7) . . . . ?
C02 B25 B27 B26 101.9(6) . . . . ?
B22 B25 B27 B26 38.3(6) . . . . ?
B24 B25 B27 B26 137.7(7) . . . . ?
C02 B25 B27 B28 2.5(7) . . . . ?
B26 B25 B27 B28 -99.3(6) . . . . ?
B22 B25 B27 B28 -61.0(8) . . . . ?
B24 B25 B27 B28 38.4(6) . . . . ?
C02 B25 B27 B27 64.8(5) . . . 10_556 ?
B26 B25 B27 B27 -37.1(4) . . . 10_556 ?
B22 B25 B27 B27 1.2(6) . . . 10_556 ?
B24 B25 B27 B27 100.7(5) . . . 10_556 ?
B25 B26 B27 B24 38.8(6) . . . . ?
B25 B26 B27 B24 -60.6(8) 10_556 . . . ?
B27 B26 B27 B24 -98.6(7) 10_556 . . . ?
B22 B26 B27 B24 2.6(8) . . . . ?
B25 B26 B27 B25 -99.4(8) 10_556 . . . ?
B27 B26 B27 B25 -137.4(5) 10_556 . . . ?
B22 B26 B27 B25 -36.2(5) . . . . ?
B25 B26 B27 B28 101.2(7) . . . . ?
B25 B26 B27 B28 1.8(9) 10_556 . . . ?
B27 B26 B27 B28 -36.3(7) 10_556 . . . ?
B22 B26 B27 B28 65.0(7) . . . . ?
B25 B26 B27 B27 137.4(5) . . . 10_556 ?
B25 B26 B27 B27 38.1(4) 10_556 . . 10_556 ?
B22 B26 B27 B27 101.3(5) . . . 10_556 ?
B27 B24 B28 B24 -100.4(9) . . . 10_556 ?
B23 B24 B28 B24 36.6(8) . . . 10_556 ?
C02 B24 B28 B24 -1.4(12) . . . 10_556 ?
B25 B24 B28 B24 -62.0(11) . . . 10_556 ?
B27 B24 B28 B23 -137.0(7) . . . . ?
C02 B24 B28 B23 -38.0(7) . . . . ?
B25 B24 B28 B23 -98.6(7) . . . . ?
B23 B24 B28 B27 137.0(7) . . . . ?
C02 B24 B28 B27 99.0(6) . . . . ?
B25 B24 B28 B27 38.4(6) . . . . ?
B27 B24 B28 B27 -38.3(6) . . . 10_556 ?
B23 B24 B28 B27 98.7(8) . . . 10_556 ?
C02 B24 B28 B27 60.7(9) . . . 10_556 ?
B25 B24 B28 B27 0.1(9) . . . 10_556 ?
C02 B23 B28 B24 38.1(5) . . . . ?
C02 B23 B28 B24 100.8(6) 10_556 . . . ?
B24 B23 B28 B24 138.9(9) 10_556 . . . ?
C02 B23 B28 B24 -100.8(6) . . . 10_556 ?
C02 B23 B28 B24 -38.1(5) 10_556 . . 10_556 ?
B24 B23 B28 B24 -138.9(9) . . . 10_556 ?
C02 B23 B28 B27 0.7(6) . . . . ?
C02 B23 B28 B27 63.4(5) 10_556 . . . ?
B24 B23 B28 B27 101.6(7) 10_556 . . . ?
B24 B23 B28 B27 -37.4(5) . . . . ?
C02 B23 B28 B27 -63.4(5) . . . 10_556 ?
C02 B23 B28 B27 -0.7(6) 10_556 . . 10_556 ?
B24 B23 B28 B27 37.4(5) 10_556 . . 10_556 ?
B24 B23 B28 B27 -101.6(7) . . . 10_556 ?
B25 B27 B28 B24 -39.8(6) . . . . ?
B26 B27 B28 B24 -101.6(7) . . . . ?
B27 B27 B28 B24 -137.8(5) 10_556 . . . ?
B24 B27 B28 B24 100.6(9) . . . 10_556 ?
B25 B27 B28 B24 60.8(8) . . . 10_556 ?
B26 B27 B28 B24 -1.0(9) . . . 10_556 ?
B27 B27 B28 B24 -37.2(4) 10_556 . . 10_556 ?
B24 B27 B28 B23 37.8(5) . . . . ?
B25 B27 B28 B23 -2.0(7) . . . . ?
B26 B27 B28 B23 -63.8(7) . . . . ?
B27 B27 B28 B23 -99.9(5) 10_556 . . . ?
B24 B27 B28 B27 137.8(5) . . . 10_556 ?
B25 B27 B28 B27 97.9(6) . . . 10_556 ?
B26 B27 B28 B27 36.2(7) . . . 10_556 ?
B1C B1C B2C B2C -145.5(16) 10_556 . . 6 ?
B1C B1C B2C B2C -51.0(14) 6 . . 6 ?
B1C B1C B2C B2C 178.9(17) 5 . . 6 ?
B2C B1C B2C B2C -31.0(8) 2 . . 6 ?
B2C B1C B2C B2C -133(2) 9_556 . . 6 ?
B1C B1C B2C B2C -69(2) 9_556 . . 6 ?
B1C B1C B2C B2C -169.4(11) 8_556 . . 6 ?
B2C B1C B2C B2C -103.9(19) 11_556 . . 6 ?
B2C B1C B2C B2C -145.5(16) 10_556 . . 6 ?
B1C B1C B2C B2C -54.6(19) 10_556 . . 5 ?
B2C B1C B2C B2C 90.9(7) 6 . . 5 ?
B1C B1C B2C B2C 39.9(19) 6 . . 5 ?
B1C B1C B2C B2C -90(2) 5 . . 5 ?
B2C B1C B2C B2C 59.8(13) 2 . . 5 ?
B2C B1C B2C B2C -42(3) 9_556 . . 5 ?
B1C B1C B2C B2C 21(3) 9_556 . . 5 ?
B1C B1C B2C B2C -78.5(16) 8_556 . . 5 ?
B2C B1C B2C B2C -13(2) 11_556 . . 5 ?
B2C B1C B2C B2C -54.6(19) 10_556 . . 5 ?
B1C B1C B2C B1C 35.6(12) 10_556 . . 5 ?
B2C B1C B2C B1C -178.9(17) 6 . . 5 ?
B1C B1C B2C B1C 130.1(8) 6 . . 5 ?
B2C B1C B2C B1C 150.1(12) 2 . . 5 ?
B2C B1C B2C B1C 48.4(12) 9_556 . . 5 ?
B1C B1C B2C B1C 111.6(10) 9_556 . . 5 ?
B1C B1C B2C B1C 11.7(7) 8_556 . . 5 ?
B2C B1C B2C B1C 77.2(6) 11_556 . . 5 ?
B2C B1C B2C B1C 35.6(12) 10_556 . . 5 ?
B1C B1C B2C B1C -13.6(13) 10_556 . . 3 ?
B2C B1C B2C B1C 131.8(10) 6 . . 3 ?
B1C B1C B2C B1C 80.8(9) 6 . . 3 ?
B1C B1C B2C B1C -49.3(9) 5 . . 3 ?
B2C B1C B2C B1C 100.8(8) 2 . . 3 ?
B2C B1C B2C B1C -0.9(18) 9_556 . . 3 ?
B1C B1C B2C B1C 62.4(17) 9_556 . . 3 ?
B1C B1C B2C B1C -37.5(4) 8_556 . . 3 ?
B2C B1C B2C B1C 27.9(12) 11_556 . . 3 ?
B2C B1C B2C B1C -13.6(13) 10_556 . . 3 ?
B1C B1C B2C B1C 23.9(9) 10_556 . . 8_556 ?
B2C B1C B2C B1C 169.4(11) 6 . . 8_556 ?
B1C B1C B2C B1C 118.4(5) 6 . . 8_556 ?
B1C B1C B2C B1C -11.7(7) 5 . . 8_556 ?
B2C B1C B2C B1C 138.4(5) 2 . . 8_556 ?
B2C B1C B2C B1C 36.7(14) 9_556 . . 8_556 ?
B1C B1C B2C B1C 99.9(13) 9_556 . . 8_556 ?
B2C B1C B2C B1C 65.5(9) 11_556 . . 8_556 ?
B2C B1C B2C B1C 23.9(9) 10_556 . . 8_556 ?
B1C B1C B2C B2C -77.5(11) 10_556 . . 3 ?
B2C B1C B2C B2C 68.0(6) 6 . . 3 ?
B1C B1C B2C B2C 17.0(11) 6 . . 3 ?
B1C B1C B2C B2C -113.1(17) 5 . . 3 ?
B2C B1C B2C B2C 37.0(5) 2 . . 3 ?
B2C B1C B2C B2C -64.7(19) 9_556 . . 3 ?
B1C B1C B2C B2C -1(2) 9_556 . . 3 ?
B1C B1C B2C B2C -101.4(10) 8_556 . . 3 ?
B2C B1C B2C B2C -35.9(16) 11_556 . . 3 ?
B2C B1C B2C B2C -77.5(11) 10_556 . . 3 ?
B1C B1C B2C B2C -114.4(8) 10_556 . . 2 ?
B2C B1C B2C B2C 31.0(8) 6 . . 2 ?
B1C B1C B2C B2C -20.0(7) 6 . . 2 ?
B1C B1C B2C B2C -150.1(12) 5 . . 2 ?
B2C B1C B2C B2C -101.7(15) 9_556 . . 2 ?
B1C B1C B2C B2C -38.4(16) 9_556 . . 2 ?
B1C B1C B2C B2C -138.4(5) 8_556 . . 2 ?
B2C B1C B2C B2C -72.9(12) 11_556 . . 2 ?
B2C B1C B2C B2C -114.4(8) 10_556 . . 2 ?
B1C B1C B2C B2C -94.9(8) 10_556 . . 4 ?
B2C B1C B2C B2C 50.5(8) 6 . . 4 ?
B1C B1C B2C B2C -0.5(7) 6 . . 4 ?
B1C B1C B2C B2C -130.6(13) 5 . . 4 ?
B2C B1C B2C B2C 19.5(2) 2 . . 4 ?
B2C B1C B2C B2C -82.2(16) 9_556 . . 4 ?
B1C B1C B2C B2C -18.9(16) 9_556 . . 4 ?
B1C B1C B2C B2C -118.9(7) 8_556 . . 4 ?
B2C B1C B2C B2C -53.4(12) 11_556 . . 4 ?
B2C B1C B2C B2C -94.9(8) 10_556 . . 4 ?
B1C B1C B2C B1C -10.3(9) 10_556 . . 12_556 ?
B2C B1C B2C B1C 135.2(12) 6 . . 12_556 ?
B1C B1C B2C B1C 84.2(5) 6 . . 12_556 ?
B1C B1C B2C B1C -45.9(6) 5 . . 12_556 ?
B2C B1C B2C B1C 104.1(6) 2 . . 12_556 ?
B2C B1C B2C B1C 2.4(14) 9_556 . . 12_556 ?
B1C B1C B2C B1C 65.7(13) 9_556 . . 12_556 ?
B1C B1C B2C B1C -34.23(18) 8_556 . . 12_556 ?
B2C B1C B2C B1C 31.3(8) 11_556 . . 12_556 ?
B2C B1C B2C B1C -10.3(9) 10_556 . . 12_556 ?
B2C B1C B2C B1C 145.5(16) 6 . . 10_556 ?
B1C B1C B2C B1C 94.5(4) 6 . . 10_556 ?
B1C B1C B2C B1C -35.6(12) 5 . . 10_556 ?
B2C B1C B2C B1C 114.4(8) 2 . . 10_556 ?
B2C B1C B2C B1C 12.7(8) 9_556 . . 10_556 ?
B1C B1C B2C B1C 76.0(10) 9_556 . . 10_556 ?
B1C B1C B2C B1C -23.9(9) 8_556 . . 10_556 ?
B2C B1C B2C B1C 41.6(8) 11_556 . . 10_556 ?
B2C B1C B2C B1C 0.000(10) 10_556 . . 10_556 ?
O6W O3W O4W O5W 9(5) . . . . ?
O7W O3W O4W O5W 5(2) . . . . ?
O6W O3W O4W O3W 9(5) . . . 4_565 ?
O7W O3W O4W O3W 5(2) . . . 4_565 ?
O5W O3W O4W O3W 0.000(5) . . . 4_565 ?
O3W O4W O5W O7W -11(5) . . . . ?
O3W O4W O5W O7W 169(5) 4_565 . . . ?
O3W O4W O5W O7W 169(5) . . . 7_566 ?
O3W O4W O5W O7W -11(5) 4_565 . . 7_566 ?
O3W O4W O5W O5W 165(100) . . . 7_566 ?
O3W O4W O5W O5W -15(100) 4_565 . . 7_566 ?
O3W O4W O5W O3W 180.000(10) 4_565 . . . ?
O3W O4W O5W O3W 180.000(10) . . . 4_565 ?
O6W O3W O5W O7W -2(5) . . . . ?
O4W O3W O5W O7W 172(4) . . . . ?
O6W O3W O5W O7W 19(8) . . . 7_566 ?
O7W O3W O5W O7W 21(10) . . . 7_566 ?
O4W O3W O5W O7W -167(7) . . . 7_566 ?
O6W O3W O5W O4W -174(3) . . . . ?
O7W O3W O5W O4W -172(4) . . . . ?
O6W O3W O5W O5W 6(3) . . . 7_566 ?
O7W O3W O5W O5W 8(4) . . . 7_566 ?
O4W O3W O5W O5W 180.000(10) . . . 7_566 ?
O6W O3W O5W O3W -174(3) . . . 4_565 ?
O7W O3W O5W O3W -172(4) . . . 4_565 ?
O4W O3W O5W O3W 0.000(17) . . . 4_565 ?
O5W O3W O6W O7W 2(4) . . . . ?
O4W O3W O6W O7W -5(7) . . . . ?
O7W O3W O6W O3W -24(10) . . . 10_556 ?
O5W O3W O6W O3W -23(12) . . . 10_556 ?
O4W O3W O6W O3W -29(15) . . . 10_556 ?
O7W O5W O7W O5W 0.00(6) 7_566 . . 7_566 ?
O4W O5W O7W O5W 180.00(2) . . . 7_566 ?
O3W O5W O7W O5W 168(5) . . . 7_566 ?
O3W O5W O7W O5W -19(9) 4_565 . . 7_566 ?
O7W O5W O7W O6W -166(11) 7_566 . . . ?
O4W O5W O7W O6W 14(11) . . . . ?
O5W O5W O7W O6W -166(11) 7_566 . . . ?
O3W O5W O7W O6W 3(7) . . . . ?
O3W O5W O7W O6W 175(5) 4_565 . . . ?
O4W O5W O7W O7W 180.00(3) . . . 7_566 ?
O5W O5W O7W O7W 0.00(6) 7_566 . . 7_566 ?
O3W O5W O7W O7W 168(5) . . . 7_566 ?
O3W O5W O7W O7W -19(9) 4_565 . . 7_566 ?
O7W O5W O7W O3W -168(5) 7_566 . . . ?
O4W O5W O7W O3W 12(5) . . . . ?
O5W O5W O7W O3W -168(5) 7_566 . . . ?
O3W O5W O7W O3W 173(5) 4_565 . . . ?
O7W O5W O7W O3W -57(28) 7_566 . . 10_556 ?
O4W O5W O7W O3W 123(28) . . . 10_556 ?
O5W O5W O7W O3W -57(28) 7_566 . . 10_556 ?
O3W O5W O7W O3W 112(30) . . . 10_556 ?
O3W O5W O7W O3W -75(29) 4_565 . . 10_556 ?
O3W O6W O7W O5W 164(8) 10_556 . . . ?
O3W O6W O7W O5W -3(8) . . . . ?
O3W O6W O7W O5W 3(8) 10_556 . . 7_566 ?
O3W O6W O7W O5W -164(8) . . . 7_566 ?
O3W O6W O7W O7W 84(3) 10_556 . . 7_566 ?
O3W O6W O7W O7W -84(3) . . . 7_566 ?
O3W O6W O7W O3W 167(5) 10_556 . . . ?
O3W O6W O7W O3W -167(5) . . . 10_556 ?
O6W O3W O7W O5W 178(6) . . . . ?
O4W O3W O7W O5W -6(3) . . . . ?
O6W O3W O7W O5W 119(30) . . . 7_566 ?
O5W O3W O7W O5W -58(30) . . . 7_566 ?
O4W O3W O7W O5W -64(30) . . . 7_566 ?
O5W O3W O7W O6W -178(6) . . . . ?
O4W O3W O7W O6W 177(5) . . . . ?
O6W O3W O7W O7W 167(10) . . . 7_566 ?
O5W O3W O7W O7W -10(5) . . . 7_566 ?
O4W O3W O7W O7W -16(7) . . . 7_566 ?
O6W O3W O7W O3W 11(5) . . . 10_556 ?
O5W O3W O7W O3W -167(6) . . . 10_556 ?
O4W O3W O7W O3W -173(3) . . . 10_556 ?
