#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:02:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178417 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/38/4023853.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_4023853
loop_
_publ_author_name
'Vincent Terrasson'
'José G. Planas'
'Damien Prim'
'Clara Viñas'
'Francesc Teixidor'
'Mark E. Light'
'Michael B. Hursthouse'
_publ_section_title
;
 Cooperative Effect of Carborane and Pyridine in the Reaction of
 Carboranyl Alcohols with Thionyl Chloride:
 Halogenation versus Oxidation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9140
_journal_page_last               9143
_journal_paper_doi               10.1021/jo801672f
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'Jose Giner Planas'
_chemical_formula_sum            'C10 H20 B10 O'
_chemical_formula_weight         264.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.9340(10)
_cell_angle_beta                 104.7180(10)
_cell_angle_gamma                101.3360(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9455(2)
_cell_length_b                   12.2976(2)
_cell_length_c                   12.4850(2)
_cell_measurement_reflns_used    38870
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1525.82(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24683
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+1.6049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                4672
_reflns_number_total             5372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801672f_si_002.cif
_cod_data_source_block           2007acc0883
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O101 O 1.00378(13) 0.88412(12) 0.58551(12) 0.0214(3) Uani 1 1 d . . .
H101 H 0.9369 0.8921 0.5404 0.032 Uiso 1 1 calc R . .
C101 C 1.08889(18) 0.78329(16) 0.72013(16) 0.0158(4) Uani 1 1 d . . .
C102 C 1.15935(19) 0.69549(16) 0.64917(16) 0.0176(4) Uani 1 1 d . . .
C103 C 1.1050(2) 0.65065(18) 0.51861(17) 0.0239(4) Uani 1 1 d . . .
H10A H 1.0123 0.6082 0.4959 0.036 Uiso 1 1 calc R . .
H10B H 1.1542 0.5987 0.4897 0.036 Uiso 1 1 calc R . .
H10C H 1.1131 0.7160 0.4857 0.036 Uiso 1 1 calc R . .
C104 C 0.96463(18) 0.80559(16) 0.64672(16) 0.0176(4) Uani 1 1 d . . .
H104 H 0.9105 0.7305 0.5883 0.021 Uiso 1 1 calc R . .
C105 C 0.88136(18) 0.84799(17) 0.71835(16) 0.0185(4) Uani 1 1 d . . .
C106 C 0.90936(19) 0.96453(17) 0.77784(18) 0.0233(4) Uani 1 1 d . . .
H106 H 0.9800 1.0192 0.7720 0.028 Uiso 1 1 calc R . .
C107 C 0.8345(2) 1.00093(18) 0.84553(19) 0.0267(5) Uani 1 1 d . . .
H107 H 0.8548 1.0804 0.8870 0.032 Uiso 1 1 calc R . .
C108 C 0.7299(2) 0.92160(19) 0.85298(18) 0.0266(5) Uani 1 1 d . . .
H108 H 0.6789 0.9467 0.8999 0.032 Uiso 1 1 calc R . .
C109 C 0.69999(19) 0.80602(18) 0.79193(18) 0.0234(4) Uani 1 1 d . . .
H109 H 0.6277 0.7519 0.7962 0.028 Uiso 1 1 calc R . .
C110 C 0.77532(19) 0.76908(17) 0.72463(17) 0.0212(4) Uani 1 1 d . . .
H110 H 0.7544 0.6897 0.6827 0.025 Uiso 1 1 calc R . .
B103 B 1.0678(2) 0.64334(19) 0.73015(19) 0.0199(5) Uani 1 1 d . . .
H103 H 0.9655 0.5711 0.6902 0.024 Uiso 1 1 calc R . .
B104 B 1.0991(2) 0.76207(19) 0.85356(18) 0.0191(5) Uani 1 1 d . . .
H10D H 1.0194 0.7729 0.9018 0.023 Uiso 1 1 calc R . .
B105 B 1.2038(2) 0.88405(19) 0.83809(19) 0.0187(5) Uani 1 1 d . . .
H105 H 1.1969 0.9799 0.8750 0.022 Uiso 1 1 calc R . .
B106 B 1.2395(2) 0.84025(19) 0.70675(19) 0.0184(5) Uani 1 1 d . . .
H10E H 1.2572 0.9048 0.6505 0.022 Uiso 1 1 calc R . .
B107 B 1.2187(2) 0.6102(2) 0.7295(2) 0.0225(5) Uani 1 1 d . . .
H10F H 1.2227 0.5140 0.6897 0.027 Uiso 1 1 calc R . .
B108 B 1.1839(2) 0.6530(2) 0.8618(2) 0.0224(5) Uani 1 1 d . . .
H10G H 1.1645 0.5870 0.9163 0.027 Uiso 1 1 calc R . .
B109 B 1.2687(2) 0.8026(2) 0.92912(19) 0.0213(5) Uani 1 1 d . . .
H10H H 1.3094 0.8418 1.0316 0.026 Uiso 1 1 calc R . .
B110 B 1.3551(2) 0.8518(2) 0.8384(2) 0.0213(5) Uani 1 1 d . . .
H11A H 1.4561 0.9257 0.8769 0.026 Uiso 1 1 calc R . .
B111 B 1.3247(2) 0.7322(2) 0.7156(2) 0.0217(5) Uani 1 1 d . . .
H111 H 1.4034 0.7212 0.6662 0.026 Uiso 1 1 calc R . .
B112 B 1.3437(2) 0.7088(2) 0.8532(2) 0.0222(5) Uani 1 1 d . . .
H112 H 1.4367 0.6822 0.9019 0.027 Uiso 1 1 calc R . .
O202 O 0.81049(13) 0.91784(12) 0.40928(11) 0.0209(3) Uani 1 1 d . . .
H202 H 0.8622 0.9756 0.4046 0.031 Uiso 1 1 calc R . .
C201 C 0.61403(18) 0.76160(16) 0.30631(16) 0.0179(4) Uani 1 1 d . . .
C202 C 0.48284(19) 0.80957(17) 0.31593(18) 0.0209(4) Uani 1 1 d . . .
C203 C 0.4873(2) 0.93418(18) 0.3196(2) 0.0291(5) Uani 1 1 d . . .
H20A H 0.5638 0.9858 0.3830 0.044 Uiso 1 1 calc R . .
H20B H 0.4072 0.9509 0.3319 0.044 Uiso 1 1 calc R . .
H20C H 0.4939 0.9465 0.2461 0.044 Uiso 1 1 calc R . .
C204 C 0.72998(18) 0.84830(16) 0.29572(16) 0.0189(4) Uani 1 1 d . . .
H204 H 0.6932 0.9006 0.2534 0.023 Uiso 1 1 calc R . .
C205 C 0.80753(19) 0.78895(16) 0.22762(17) 0.0201(4) Uani 1 1 d . . .
C206 C 0.9082(2) 0.74660(18) 0.28154(18) 0.0252(5) Uani 1 1 d . . .
H206 H 0.9289 0.7550 0.3621 0.030 Uiso 1 1 calc R . .
C207 C 0.9779(2) 0.6925(2) 0.21893(19) 0.0298(5) Uani 1 1 d . . .
H207 H 1.0461 0.6637 0.2564 0.036 Uiso 1 1 calc R . .
C208 C 0.9487(2) 0.68029(19) 0.1015(2) 0.0288(5) Uani 1 1 d . . .
H208 H 0.9966 0.6431 0.0584 0.035 Uiso 1 1 calc R . .
C209 C 0.8494(2) 0.72253(18) 0.04724(18) 0.0267(5) Uani 1 1 d . . .
H209 H 0.8293 0.7144 -0.0333 0.032 Uiso 1 1 calc R . .
C210 C 0.7791(2) 0.77664(17) 0.10988(18) 0.0231(4) Uani 1 1 d . . .
H210 H 0.7111 0.8055 0.0721 0.028 Uiso 1 1 calc R . .
B201 B 0.3928(2) 0.5779(2) 0.1865(2) 0.0283(5) Uani 1 1 d . . .
H201 H 0.3273 0.5055 0.0989 0.034 Uiso 1 1 calc R . .
B203 B 0.5781(2) 0.7853(2) 0.4364(2) 0.0219(5) Uani 1 1 d . . .
H203 H 0.6434 0.8594 0.5228 0.026 Uiso 1 1 calc R . .
B204 B 0.6302(2) 0.66241(19) 0.38121(19) 0.0206(5) Uani 1 1 d . . .
H20D H 0.7330 0.6502 0.4300 0.025 Uiso 1 1 calc R . .
B205 B 0.5665(2) 0.6180(2) 0.2274(2) 0.0223(5) Uani 1 1 d . . .
H205 H 0.6243 0.5740 0.1689 0.027 Uiso 1 1 calc R . .
B206 B 0.4775(2) 0.7163(2) 0.1869(2) 0.0231(5) Uani 1 1 d . . .
H20E H 0.4737 0.7433 0.1005 0.028 Uiso 1 1 calc R . .
B207 B 0.4039(2) 0.7437(2) 0.3949(2) 0.0262(5) Uani 1 1 d . . .
H20F H 0.3461 0.7883 0.4529 0.031 Uiso 1 1 calc R . .
B208 B 0.4949(2) 0.6468(2) 0.4369(2) 0.0247(5) Uani 1 1 d . . .
H20G H 0.5017 0.6222 0.5248 0.030 Uiso 1 1 calc R . .
B209 B 0.4868(2) 0.5433(2) 0.3071(2) 0.0247(5) Uani 1 1 d . . .
H20H H 0.4874 0.4460 0.3043 0.030 Uiso 1 1 calc R . .
B211 B 0.3422(2) 0.7017(2) 0.2410(2) 0.0282(5) Uani 1 1 d . . .
H211 H 0.2417 0.7172 0.1914 0.034 Uiso 1 1 calc R . .
B212 B 0.3481(2) 0.5947(2) 0.3164(2) 0.0282(5) Uani 1 1 d . . .
H212 H 0.2513 0.5335 0.3202 0.034 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C104 C101 C102 116.60(15) . . ?
C104 C101 B105 124.39(15) . . ?
C102 C101 B105 110.47(14) . . ?
C104 C101 B104 121.21(15) . . ?
C102 C101 B104 110.23(14) . . ?
B105 C101 B104 62.51(12) . . ?
C104 C101 B106 119.62(15) . . ?
C102 C101 B106 60.73(11) . . ?
B105 C101 B106 62.22(12) . . ?
B104 C101 B106 113.24(15) . . ?
C104 C101 B103 114.11(15) . . ?
C102 C101 B103 61.14(12) . . ?
B105 C101 B103 113.54(15) . . ?
B104 C101 B103 61.93(12) . . ?
B106 C101 B103 112.99(15) . . ?
C103 C102 C101 118.83(16) . . ?
C103 C102 B111 119.86(16) . . ?
C101 C102 B111 111.04(15) . . ?
C103 C102 B107 120.95(16) . . ?
C101 C102 B107 110.99(15) . . ?
B111 C102 B107 62.66(13) . . ?
C103 C102 B106 116.56(16) . . ?
C101 C102 B106 61.18(11) . . ?
B111 C102 B106 62.40(12) . . ?
B107 C102 B106 113.99(15) . . ?
C103 C102 B103 118.59(16) . . ?
C101 C102 B103 61.06(11) . . ?
B111 C102 B103 113.68(15) . . ?
B107 C102 B103 62.22(13) . . ?
B106 C102 B103 113.30(14) . . ?
O101 C104 C105 112.30(15) . . ?
O101 C104 C101 108.46(15) . . ?
C105 C104 C101 112.60(15) . . ?
C110 C105 C106 119.55(18) . . ?
C110 C105 C104 119.42(17) . . ?
C106 C105 C104 121.04(17) . . ?
C107 C106 C105 120.13(19) . . ?
C106 C107 C108 120.1(2) . . ?
C109 C108 C107 119.90(19) . . ?
C108 C109 C110 120.12(19) . . ?
C109 C110 C105 120.14(19) . . ?
C101 B103 C102 57.80(11) . . ?
C101 B103 B108 105.75(15) . . ?
C102 B103 B108 105.11(15) . . ?
C101 B103 B104 58.89(11) . . ?
C102 B103 B104 105.18(15) . . ?
B108 B103 B104 60.39(12) . . ?
C101 B103 B107 105.35(15) . . ?
C102 B103 B107 58.44(12) . . ?
B108 B103 B107 60.18(13) . . ?
B104 B103 B107 108.29(16) . . ?
C101 B104 B109 105.03(15) . . ?
C101 B104 B103 59.18(11) . . ?
B109 B104 B103 107.86(16) . . ?
C101 B104 B105 58.33(11) . . ?
B109 B104 B105 60.35(12) . . ?
B103 B104 B105 107.86(15) . . ?
C101 B104 B108 105.36(15) . . ?
B109 B104 B108 60.47(13) . . ?
B103 B104 B108 59.60(12) . . ?
B105 B104 B108 108.69(16) . . ?
C101 B105 B106 59.36(11) . . ?
C101 B105 B110 105.30(15) . . ?
B106 B105 B110 59.37(12) . . ?
C101 B105 B104 59.16(12) . . ?
B106 B105 B104 108.22(15) . . ?
B110 B105 B104 107.78(15) . . ?
C101 B105 B109 104.98(15) . . ?
B106 B105 B109 107.33(15) . . ?
B110 B105 B109 60.02(12) . . ?
B104 B105 B109 59.47(12) . . ?
C102 B106 C101 58.09(11) . . ?
C102 B106 B110 105.41(15) . . ?
C101 B106 B110 105.38(15) . . ?
C102 B106 B105 105.33(15) . . ?
C101 B106 B105 58.42(11) . . ?
B110 B106 B105 60.41(12) . . ?
C102 B106 B111 58.54(12) . . ?
C101 B106 B111 105.49(15) . . ?
B110 B106 B111 60.47(13) . . ?
B105 B106 B111 108.61(16) . . ?
C102 B107 B108 105.37(15) . . ?
C102 B107 B112 104.83(16) . . ?
B108 B107 B112 60.39(13) . . ?
C102 B107 B103 59.34(12) . . ?
B108 B107 B103 59.61(13) . . ?
B112 B107 B103 107.82(16) . . ?
C102 B107 B111 58.52(12) . . ?
B108 B107 B111 108.17(16) . . ?
B112 B107 B111 59.77(13) . . ?
B103 B107 B111 107.96(15) . . ?
B103 B108 B107 60.22(13) . . ?
B103 B108 B104 60.02(12) . . ?
B107 B108 B104 108.03(15) . . ?
B103 B108 B109 107.31(15) . . ?
B107 B108 B109 107.52(16) . . ?
B104 B108 B109 59.35(12) . . ?
B103 B108 B112 107.85(16) . . ?
B107 B108 B112 59.82(13) . . ?
B104 B108 B112 107.52(16) . . ?
B109 B108 B112 59.85(13) . . ?
B104 B109 B110 108.20(15) . . ?
B104 B109 B105 60.18(12) . . ?
B110 B109 B105 59.82(12) . . ?
B104 B109 B112 108.40(16) . . ?
B110 B109 B112 60.38(13) . . ?
B105 B109 B112 108.31(16) . . ?
B104 B109 B108 60.18(13) . . ?
B110 B109 B108 108.42(16) . . ?
B105 B109 B108 108.33(15) . . ?
B112 B109 B108 60.13(13) . . ?
B106 B110 B105 60.22(12) . . ?
B106 B110 B111 60.21(12) . . ?
B105 B110 B111 108.25(15) . . ?
B106 B110 B109 108.11(16) . . ?
B105 B110 B109 60.16(12) . . ?
B111 B110 B109 107.52(16) . . ?
B106 B110 B112 107.93(16) . . ?
B105 B110 B112 108.19(16) . . ?
B111 B110 B112 59.51(13) . . ?
B109 B110 B112 59.90(13) . . ?
C102 B111 B112 105.33(16) . . ?
C102 B111 B106 59.06(12) . . ?
B112 B111 B106 108.11(16) . . ?
C102 B111 B107 58.82(12) . . ?
B112 B111 B107 60.11(13) . . ?
B106 B111 B107 108.12(16) . . ?
C102 B111 B110 104.92(15) . . ?
B112 B111 B110 60.62(13) . . ?
B106 B111 B110 59.32(12) . . ?
B107 B111 B110 108.37(16) . . ?
B111 B112 B107 60.12(13) . . ?
B111 B112 B109 107.65(16) . . ?
B107 B112 B109 107.63(16) . . ?
B111 B112 B108 107.96(16) . . ?
B107 B112 B108 59.79(13) . . ?
B109 B112 B108 60.02(13) . . ?
B111 B112 B110 59.87(13) . . ?
B107 B112 B110 107.77(16) . . ?
B109 B112 B110 59.71(13) . . ?
B108 B112 B110 107.80(16) . . ?
C204 C201 C202 116.47(15) . . ?
C204 C201 B204 124.43(16) . . ?
C202 C201 B204 110.08(15) . . ?
C204 C201 B206 113.91(15) . . ?
C202 C201 B206 61.58(12) . . ?
B204 C201 B206 113.97(15) . . ?
C204 C201 B205 121.33(16) . . ?
C202 C201 B205 110.64(15) . . ?
B204 C201 B205 62.68(12) . . ?
B206 C201 B205 62.27(13) . . ?
C204 C201 B203 119.14(16) . . ?
C202 C201 B203 60.41(12) . . ?
B204 C201 B203 62.06(12) . . ?
B206 C201 B203 113.40(15) . . ?
B205 C201 B203 113.50(15) . . ?
C203 C202 C201 119.07(16) . . ?
C203 C202 B207 120.43(17) . . ?
C201 C202 B207 111.20(15) . . ?
C203 C202 B211 120.48(17) . . ?
C201 C202 B211 110.12(16) . . ?
B207 C202 B211 63.01(14) . . ?
C203 C202 B203 117.23(17) . . ?
C201 C202 B203 61.66(12) . . ?
B207 C202 B203 62.62(13) . . ?
B211 C202 B203 114.39(16) . . ?
C203 C202 B206 117.67(17) . . ?
C201 C202 B206 60.22(12) . . ?
B207 C202 B206 113.80(16) . . ?
B211 C202 B206 61.97(13) . . ?
B203 C202 B206 113.30(15) . . ?
O202 C204 C205 112.14(15) . . ?
O202 C204 C201 108.61(15) . . ?
C205 C204 C201 112.56(15) . . ?
C210 C205 C206 118.93(19) . . ?
C210 C205 C204 120.06(18) . . ?
C206 C205 C204 121.01(18) . . ?
C207 C206 C205 120.6(2) . . ?
C206 C207 C208 120.1(2) . . ?
C207 C208 C209 119.7(2) . . ?
C208 C209 C210 120.2(2) . . ?
C209 C210 C205 120.36(19) . . ?
B206 B201 B205 60.14(13) . . ?
B206 B201 B211 60.06(14) . . ?
B205 B201 B211 108.09(17) . . ?
B206 B201 B209 107.69(16) . . ?
B205 B201 B209 59.69(13) . . ?
B211 B201 B209 107.69(17) . . ?
B206 B201 B212 107.82(17) . . ?
B205 B201 B212 107.48(17) . . ?
B211 B201 B212 60.02(14) . . ?
B209 B201 B212 59.58(14) . . ?
C202 B203 C201 57.92(11) . . ?
C202 B203 B208 104.92(16) . . ?
C201 B203 B208 104.80(16) . . ?
C202 B203 B204 104.77(15) . . ?
C201 B203 B204 57.92(12) . . ?
B208 B203 B204 60.45(13) . . ?
C202 B203 B207 58.10(12) . . ?
C201 B203 B207 104.66(16) . . ?
B208 B203 B207 60.24(13) . . ?
B204 B203 B207 108.06(17) . . ?
C201 B204 B203 60.01(12) . . ?
C201 B204 B205 59.08(12) . . ?
B203 B204 B205 108.92(16) . . ?
C201 B204 B208 105.70(15) . . ?
B203 B204 B208 59.53(13) . . ?
B205 B204 B208 107.94(16) . . ?
C201 B204 B209 104.89(15) . . ?
B203 B204 B209 107.76(16) . . ?
B205 B204 B209 59.34(13) . . ?
B208 B204 B209 60.11(13) . . ?
C201 B205 B209 105.29(16) . . ?
C201 B205 B201 105.18(16) . . ?
B209 B205 B201 60.41(14) . . ?
C201 B205 B206 58.68(12) . . ?
B209 B205 B206 108.00(17) . . ?
B201 B205 B206 59.81(13) . . ?
C201 B205 B204 58.24(12) . . ?
B209 B205 B204 60.69(13) . . ?
B201 B205 B204 108.68(17) . . ?
B206 B205 B204 107.39(16) . . ?
C201 B206 C202 58.20(11) . . ?
C201 B206 B201 105.66(16) . . ?
C202 B206 B201 104.91(16) . . ?
C201 B206 B211 105.49(16) . . ?
C202 B206 B211 58.23(13) . . ?
B201 B206 B211 60.10(14) . . ?
C201 B206 B205 59.06(12) . . ?
C202 B206 B205 105.45(15) . . ?
B201 B206 B205 60.05(13) . . ?
B211 B206 B205 108.06(17) . . ?
C202 B207 B212 105.44(17) . . ?
C202 B207 B203 59.28(12) . . ?
B212 B207 B203 108.15(17) . . ?
C202 B207 B208 105.34(16) . . ?
B212 B207 B208 60.37(14) . . ?
B203 B207 B208 59.61(13) . . ?
C202 B207 B211 58.70(13) . . ?
B212 B207 B211 60.21(14) . . ?
B203 B207 B211 108.16(16) . . ?
B208 B207 B211 108.33(17) . . ?
B203 B208 B207 60.15(13) . . ?
B203 B208 B204 60.02(13) . . ?
B207 B208 B204 107.65(16) . . ?
B203 B208 B212 107.98(16) . . ?
B207 B208 B212 59.62(14) . . ?
B204 B208 B212 107.59(16) . . ?
B203 B208 B209 108.21(16) . . ?
B207 B208 B209 107.24(17) . . ?
B204 B208 B209 60.19(13) . . ?
B212 B208 B209 59.47(14) . . ?
B205 B209 B212 108.33(17) . . ?
B205 B209 B201 59.90(13) . . ?
B212 B209 B201 60.43(14) . . ?
B205 B209 B208 108.12(16) . . ?
B212 B209 B208 60.10(14) . . ?
B201 B209 B208 108.38(17) . . ?
B205 B209 B204 59.98(12) . . ?
B212 B209 B204 107.70(16) . . ?
B201 B209 B204 107.71(16) . . ?
B208 B209 B204 59.70(13) . . ?
C202 B211 B206 59.80(13) . . ?
C202 B211 B201 105.93(17) . . ?
B206 B211 B201 59.84(14) . . ?
C202 B211 B207 58.29(13) . . ?
B206 B211 B207 108.19(17) . . ?
B201 B211 B207 108.35(17) . . ?
C202 B211 B212 104.70(17) . . ?
B206 B211 B212 107.98(17) . . ?
B201 B211 B212 60.45(14) . . ?
B207 B211 B212 59.68(14) . . ?
B207 B212 B209 108.32(17) . . ?
B207 B212 B211 60.11(14) . . ?
B209 B212 B211 107.63(17) . . ?
B207 B212 B208 60.01(14) . . ?
B209 B212 B208 60.43(14) . . ?
B211 B212 B208 107.96(17) . . ?
B207 B212 B201 107.96(17) . . ?
B209 B212 B201 59.99(14) . . ?
B211 B212 B201 59.53(14) . . ?
B208 B212 B201 108.30(17) . . ?
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
O101 C104 1.426(2) . ?
C101 C104 1.546(3) . ?
C101 C102 1.671(2) . ?
C101 B105 1.707(3) . ?
C101 B104 1.723(3) . ?
C101 B106 1.725(3) . ?
C101 B103 1.728(3) . ?
C102 C103 1.514(3) . ?
C102 B111 1.708(3) . ?
C102 B107 1.713(3) . ?
C102 B106 1.717(3) . ?
C102 B103 1.729(3) . ?
C104 C105 1.515(3) . ?
C105 C110 1.390(3) . ?
C105 C106 1.391(3) . ?
C106 C107 1.383(3) . ?
C107 C108 1.388(3) . ?
C108 C109 1.383(3) . ?
C109 C110 1.386(3) . ?
B103 B108 1.768(3) . ?
B103 B104 1.775(3) . ?
B103 B107 1.779(3) . ?
B104 B109 1.767(3) . ?
B104 B105 1.780(3) . ?
B104 B108 1.782(3) . ?
B105 B106 1.773(3) . ?
B105 B110 1.777(3) . ?
B105 B109 1.783(3) . ?
B106 B110 1.758(3) . ?
B106 B111 1.774(3) . ?
B107 B108 1.778(3) . ?
B107 B112 1.779(3) . ?
B107 B111 1.779(3) . ?
B108 B109 1.787(3) . ?
B108 B112 1.789(3) . ?
B109 B110 1.780(3) . ?
B109 B112 1.784(3) . ?
B110 B111 1.779(3) . ?
B110 B112 1.792(3) . ?
B111 B112 1.772(3) . ?
O202 C204 1.430(2) . ?
C201 C204 1.543(3) . ?
C201 C202 1.677(3) . ?
C201 B204 1.704(3) . ?
C201 B206 1.713(3) . ?
C201 B205 1.720(3) . ?
C201 B203 1.742(3) . ?
C202 C203 1.514(3) . ?
C202 B207 1.700(3) . ?
C202 B211 1.707(3) . ?
C202 B203 1.721(3) . ?
C202 B206 1.736(3) . ?
C204 C205 1.519(3) . ?
C205 C210 1.389(3) . ?
C205 C206 1.394(3) . ?
C206 C207 1.381(3) . ?
C207 C208 1.385(3) . ?
C208 C209 1.385(3) . ?
C209 C210 1.386(3) . ?
B201 B206 1.769(3) . ?
B201 B205 1.773(3) . ?
B201 B211 1.774(4) . ?
B201 B209 1.782(3) . ?
B201 B212 1.790(4) . ?
B203 B208 1.768(3) . ?
B203 B204 1.777(3) . ?
B203 B207 1.778(3) . ?
B204 B205 1.781(3) . ?
B204 B208 1.785(3) . ?
B204 B209 1.794(3) . ?
B205 B209 1.769(3) . ?
B205 B206 1.775(3) . ?
B206 B211 1.773(3) . ?
B207 B212 1.773(3) . ?
B207 B208 1.780(3) . ?
B207 B211 1.781(4) . ?
B208 B212 1.786(4) . ?
B208 B209 1.792(3) . ?
B209 B212 1.775(3) . ?
B211 B212 1.783(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O101 H101 O202 0.84 1.99 2.8066(19) 164.8 .
O202 H202 O101 0.84 1.99 2.8255(19) 172.8 2_776
