#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311087.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_4311087
loop_
_publ_author_name
'Arienne S. King'
'George Ferguson'
'James F. Britten'
'John F. Valliant'
_publ_section_title
;
 Sterically Hindered and Robust Pnictogen Ligands Derived from Carboranes:
 Synthesis and X-ray Structure Determination of
 Tris(1'-methyl(1,2-dicarba-closo-dodecaboran-1-yl))phosphine,
 Tris(1'-methyl(1,2-dicarba-closo-dodecaboran-1-yl))arsine and
 Chloro(Tris(1'-methyl(1,2-dicarba-closo-dodecaboran-1-yl))phosphine)gold(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3507
_journal_page_last               3513
_journal_paper_doi               10.1021/ic049947i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C9 H39 As B30'
_chemical_formula_weight         546.62
_chemical_name_systematic
; 
 tris(1'-methyl(1,2-dicarba-closo-
dodecaboran-1-yl))arsine 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.330(3)
_cell_length_b                   12.330(3)
_cell_length_c                   11.474(4)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.399
_cell_measurement_theta_min      2.605
_cell_volume                     1510.7(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13340
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.749348
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.73(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0930
_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)+(0.1187P)²+8.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                2140
_reflns_number_total             2303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049947isi20040112_044000_2.cif
_cod_data_source_block           askas
_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_database_code               4311087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
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
As1 As 0.3333 0.6667 0.2875 0.0241(3) Uani 0.642(13) 3 d SP . 1
C1' C 0.2436(9) 0.7342(13) 0.1921(9) 0.041(3) Uani 0.642(13) 1 d PG . 1
H1'1 H 0.2962 0.8264 0.1865 0.050 Uiso 0.642(13) 1 calc PR . 1
H1'2 H 0.2303 0.6995 0.1122 0.050 Uiso 0.642(13) 1 calc PR . 1
C1 C 0.1191(8) 0.7009(8) 0.2454(6) 0.061(5) Uani 0.642(13) 1 d PGU . 1
C2 C 0.0735(8) 0.8036(7) 0.2439(10) 0.083(6) Uani 0.642(13) 1 d PGU . 1
H2 H 0.1337 0.8980 0.2039 0.099 Uiso 0.642(13) 1 calc PR . 1
B3 B 0.0014(8) 0.6759(13) 0.1476(7) 0.062(7) Uani 0.642(13) 1 d PG . 1
H3 H 0.0093 0.6793 0.0503 0.075 Uiso 0.642(13) 1 calc PR . 1
B4 B -0.0038(11) 0.5515(7) 0.2329(10) 0.098(11) Uani 0.642(13) 1 d PG . 1
H4 H -0.0003 0.4717 0.1901 0.117 Uiso 0.642(13) 1 calc PR . 1
B5 B 0.0718(12) 0.6138(11) 0.3692(8) 0.105(9) Uani 0.642(13) 1 d PGU . 1
H5 H 0.1253 0.5746 0.4143 0.126 Uiso 0.642(13) 1 calc PR . 1
B6 B 0.1238(8) 0.7770(10) 0.3742(8) 0.070(7) Uani 0.642(13) 1 d PG . 1
H6 H 0.2108 0.8454 0.4218 0.084 Uiso 0.642(13) 1 calc PR . 1
B7 B -0.0093(10) 0.7962(7) 0.3641(12) 0.081(8) Uani 0.642(13) 1 d PGU . 1
H7 H -0.0105 0.8777 0.4057 0.097 Uiso 0.642(13) 1 calc PR . 1
B8 B -0.0838(8) 0.7346(13) 0.2268(11) 0.092(9) Uani 0.642(13) 1 d PGU . 1
H8 H -0.1331 0.7767 0.1790 0.110 Uiso 0.642(13) 1 calc PR . 1
B9 B -0.1375(8) 0.5710(12) 0.2242(11) 0.087(9) Uani 0.642(13) 1 d PG . 1
H9 H -0.2242 0.5031 0.1760 0.104 Uiso 0.642(13) 1 calc PR . 1
B10 B -0.0944(12) 0.5319(6) 0.3606(11) 0.107(15) Uani 0.642(13) 1 d PG . 1
H10 H -0.1527 0.4379 0.4022 0.128 Uiso 0.642(13) 1 calc PR . 1
B11 B -0.0155(11) 0.6708(11) 0.4467(7) 0.103(14) Uani 0.642(13) 1 d PG . 1
H11 H -0.0218 0.6681 0.5442 0.123 Uiso 0.642(13) 1 calc PR . 1
B12 B -0.1451(8) 0.6443(9) 0.3558(10) 0.066(7) Uani 0.642(13) 1 d PG . 1
H12 H -0.2370 0.6245 0.3936 0.079 Uiso 0.642(13) 1 calc PR . 1
As1A As 0.3333 0.6667 0.2875 0.0241(3) Uani 0.36 3 d SP . 2
C1'A C 0.1885(15) 0.6158(19) 0.2058(16) 0.041(3) Uani 0.36 1 d PG . 2
H1'3 H 0.2133 0.6581 0.1292 0.050 Uiso 0.358(13) 1 calc PR . 2
H1'4 H 0.1529 0.5252 0.1907 0.050 Uiso 0.358(13) 1 calc PR . 2
C1A C 0.0821(11) 0.6320(12) 0.2492(11) 0.046(3) Uiso 0.358(13) 1 d PG . 2
C2A C 0.0869(13) 0.7643(11) 0.2277(13) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H2A H 0.1683 0.8428 0.1813 0.055 Uiso 0.358(13) 1 calc PR . 2
B3A B -0.0162(15) 0.6349(17) 0.1425(10) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H3A H -0.0092 0.6228 0.0466 0.055 Uiso 0.358(13) 1 calc PR . 2
B4A B -0.0675(13) 0.5083(11) 0.2443(16) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H4A H -0.0954 0.4115 0.2139 0.055 Uiso 0.358(13) 1 calc PR . 2
B5A B 0.0135(15) 0.5682(15) 0.3789(12) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H5A H 0.0388 0.5100 0.4354 0.055 Uiso 0.358(13) 1 calc PR . 2
B6A B 0.1149(13) 0.7329(15) 0.3663(12) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H6A H 0.2066 0.7837 0.4134 0.055 Uiso 0.358(13) 1 calc PR . 2
B7A B 0.0220(17) 0.8030(13) 0.3382(16) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H7A H 0.0523 0.9007 0.3675 0.055 Uiso 0.358(13) 1 calc PR . 2
B8A B -0.0578(17) 0.7434(17) 0.2027(15) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H8A H -0.0789 0.8028 0.1437 0.055 Uiso 0.358(13) 1 calc PR . 2
B9A B -0.1608(12) 0.5791(17) 0.2176(16) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H9A H -0.2520 0.5287 0.1698 0.055 Uiso 0.358(13) 1 calc PR . 2
B10A B -0.1430(13) 0.5371(15) 0.3632(17) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H10A H -0.2227 0.4587 0.4113 0.055 Uiso 0.358(13) 1 calc PR . 2
B11A B -0.0304(17) 0.6752(18) 0.4374(11) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H11A H -0.0360 0.6875 0.5335 0.055 Uiso 0.358(13) 1 calc PR . 2
B12A B -0.1382(15) 0.6819(18) 0.3365(16) 0.046(3) Uiso 0.358(13) 1 d PG . 2
H12A H -0.2149 0.6990 0.3661 0.055 Uiso 0.358(13) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C1' As1 C1' 93.1(3) . 2_665 ?
C1' As1 C1' 93.1(3) . 3_565 ?
C1' As1 C1' 93.1(3) 2_665 3_565 ?
C1 C1' As1 111.3(4) . . ?
C1 C1' H1'1 109.4 . . ?
As1 C1' H1'1 109.4 . . ?
C1 C1' H1'2 109.4 . . ?
As1 C1' H1'2 109.4 . . ?
H1'1 C1' H1'2 108.0 . . ?
C1' C1 C2 119.1 . . ?
C1' C1 B5 119.5 . . ?
C2 C1 B5 111.1 . . ?
C1' C1 B4 119.6 . . ?
C2 C1 B4 112.0 . . ?
B5 C1 B4 63.3 . . ?
C1' C1 B3 115.7 . . ?
C2 C1 B3 63.0 . . ?
B5 C1 B3 115.9 . . ?
B4 C1 B3 62.7 . . ?
C1' C1 B6 116.4 . . ?
C2 C1 B6 61.2 . . ?
B5 C1 B6 62.5 . . ?
B4 C1 B6 115.2 . . ?
B3 C1 B6 116.5 . . ?
C1 C2 B7 112.6 . . ?
C1 C2 B8 111.5 . . ?
B7 C2 B8 63.8 . . ?
C1 C2 B6 62.7 . . ?
B7 C2 B6 62.9 . . ?
B8 C2 B6 116.0 . . ?
C1 C2 B3 61.6 . . ?
B7 C2 B3 116.3 . . ?
B8 C2 B3 62.5 . . ?
B6 C2 B3 116.5 . . ?
C1 C2 H2 120.5 . . ?
B7 C2 H2 117.3 . . ?
B8 C2 H2 118.1 . . ?
B6 C2 H2 116.2 . . ?
B3 C2 H2 116.7 . . ?
C1 B3 C2 55.3 . . ?
C1 B3 B9 103.0 . . ?
C2 B3 B9 102.3 . . ?
C1 B3 B4 57.9 . . ?
C2 B3 B4 102.1 . . ?
B9 B3 B4 59.9 . . ?
C1 B3 B8 102.0 . . ?
C2 B3 B8 57.0 . . ?
B9 B3 B8 59.8 . . ?
B4 B3 B8 106.9 . . ?
C1 B3 H3 126.1 . . ?
C2 B3 H3 126.7 . . ?
B9 B3 H3 123.6 . . ?
B4 B3 H3 122.8 . . ?
B8 B3 H3 123.2 . . ?
C1 B4 B9 103.9 . . ?
C1 B4 B10 103.6 . . ?
B9 B4 B10 60.4 . . ?
C1 B4 B5 58.1 . . ?
B9 B4 B5 108.1 . . ?
B10 B4 B5 59.7 . . ?
C1 B4 B3 59.4 . . ?
B9 B4 B3 59.7 . . ?
B10 B4 B3 108.4 . . ?
B5 B4 B3 108.8 . . ?
C1 B4 H4 125.5 . . ?
B9 B4 H4 122.6 . . ?
B10 B4 H4 122.6 . . ?
B5 B4 H4 121.4 . . ?
B3 B4 H4 120.8 . . ?
C1 B5 B10 104.3 . . ?
C1 B5 B6 59.8 . . ?
B10 B5 B6 107.7 . . ?
C1 B5 B4 58.6 . . ?
B10 B5 B4 60.1 . . ?
B6 B5 B4 109.2 . . ?
C1 B5 B11 104.6 . . ?
B10 B5 B11 60.1 . . ?
B6 B5 B11 59.2 . . ?
B4 B5 B11 108.5 . . ?
C1 B5 H5 124.7 . . ?
B10 B5 H5 122.7 . . ?
B6 B5 H5 121.0 . . ?
B4 B5 H5 120.8 . . ?
B11 B5 H5 122.6 . . ?
C2 B6 C1 56.1 . . ?
C2 B6 B11 104.0 . . ?
C1 B6 B11 104.1 . . ?
C2 B6 B7 58.0 . . ?
C1 B6 B7 103.5 . . ?
B11 B6 B7 60.5 . . ?
C2 B6 B5 103.2 . . ?
C1 B6 B5 57.7 . . ?
B11 B6 B5 60.6 . . ?
B7 B6 B5 108.3 . . ?
C2 B6 H6 125.7 . . ?
C1 B6 H6 125.6 . . ?
B11 B6 H6 122.7 . . ?
B7 B6 H6 122.2 . . ?
B5 B6 H6 122.3 . . ?
C2 B7 B6 59.1 . . ?
C2 B7 B11 104.1 . . ?
B6 B7 B11 59.4 . . ?
C2 B7 B12 103.8 . . ?
B6 B7 B12 108.0 . . ?
B11 B7 B12 60.5 . . ?
C2 B7 B8 58.2 . . ?
B6 B7 B8 108.3 . . ?
B11 B7 B8 108.1 . . ?
B12 B7 B8 59.7 . . ?
C2 B7 H7 125.3 . . ?
B6 B7 H7 121.3 . . ?
B11 B7 H7 122.5 . . ?
B12 B7 H7 122.6 . . ?
B8 B7 H7 121.5 . . ?
C2 B8 B12 103.8 . . ?
C2 B8 B9 104.7 . . ?
B12 B8 B9 60.3 . . ?
C2 B8 B7 58.0 . . ?
B12 B8 B7 60.0 . . ?
B9 B8 B7 108.4 . . ?
C2 B8 B3 60.4 . . ?
B12 B8 B3 108.7 . . ?
B9 B8 B3 59.7 . . ?
B7 B8 B3 109.7 . . ?
C2 B8 H8 125.0 . . ?
B12 B8 H8 122.6 . . ?
B9 B8 H8 122.4 . . ?
B7 B8 H8 121.1 . . ?
B3 B8 H8 120.2 . . ?
B3 B9 B8 60.5 . . ?
B3 B9 B4 60.4 . . ?
B8 B9 B4 107.8 . . ?
B3 B9 B12 108.9 . . ?
B8 B9 B12 59.8 . . ?
B4 B9 B12 107.9 . . ?
B3 B9 B10 108.6 . . ?
B8 B9 B10 107.3 . . ?
B4 B9 B10 59.8 . . ?
B12 B9 B10 59.7 . . ?
B3 B9 H9 120.8 . . ?
B8 B9 H9 122.1 . . ?
B4 B9 H9 121.8 . . ?
B12 B9 H9 121.6 . . ?
B10 B9 H9 122.0 . . ?
B5 B10 B12 108.2 . . ?
B5 B10 B4 60.2 . . ?
B12 B10 B4 108.0 . . ?
B5 B10 B11 60.2 . . ?
B12 B10 B11 60.4 . . ?
B4 B10 B11 108.7 . . ?
B5 B10 B9 107.9 . . ?
B12 B10 B9 59.9 . . ?
B4 B10 B9 59.8 . . ?
B11 B10 B9 108.5 . . ?
B5 B10 H10 121.6 . . ?
B12 B10 H10 121.7 . . ?
B4 B10 H10 121.6 . . ?
B11 B10 H10 121.1 . . ?
B9 B10 H10 121.8 . . ?
B6 B11 B7 60.1 . . ?
B6 B11 B10 108.2 . . ?
B7 B11 B10 107.7 . . ?
B6 B11 B5 60.2 . . ?
B7 B11 B5 107.6 . . ?
B10 B11 B5 59.7 . . ?
B6 B11 B12 108.0 . . ?
B7 B11 B12 59.8 . . ?
B10 B11 B12 59.7 . . ?
B5 B11 B12 107.2 . . ?
B6 B11 H11 121.4 . . ?
B7 B11 H11 121.9 . . ?
B10 B11 H11 121.8 . . ?
B5 B11 H11 122.1 . . ?
B12 B11 H11 122.1 . . ?
B8 B12 B10 107.9 . . ?
B8 B12 B7 60.3 . . ?
B10 B12 B7 107.7 . . ?
B8 B12 B9 60.0 . . ?
B10 B12 B9 60.4 . . ?
B7 B12 B9 108.5 . . ?
B8 B12 B11 108.0 . . ?
B10 B12 B11 59.8 . . ?
B7 B12 B11 59.7 . . ?
B9 B12 B11 108.4 . . ?
B8 B12 H12 121.7 . . ?
B10 B12 H12 121.8 . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.3 . . ?
B11 B12 H12 121.8 . . ?
C1A C1'A H1'3 106.5 . . ?
C1A C1'A H1'4 106.5 . . ?
H1'3 C1'A H1'4 106.5 . . ?
C1'A C1A C2A 119.1 . . ?
C1'A C1A B5A 119.5 . . ?
C2A C1A B5A 111.1 . . ?
C1'A C1A B4A 119.6 . . ?
C2A C1A B4A 112.0 . . ?
B5A C1A B4A 63.3 . . ?
C1'A C1A B3A 115.7 . . ?
C2A C1A B3A 63.0 . . ?
B5A C1A B3A 115.9 . . ?
B4A C1A B3A 62.7 . . ?
C1'A C1A B6A 116.4 . . ?
C2A C1A B6A 61.2 . . ?
B5A C1A B6A 62.5 . . ?
B4A C1A B6A 115.2 . . ?
B3A C1A B6A 116.5 . . ?
C1A C2A B7A 112.6 . . ?
C1A C2A B8A 111.5 . . ?
B7A C2A B8A 63.8 . . ?
C1A C2A B6A 62.7 . . ?
B7A C2A B6A 62.9 . . ?
B8A C2A B6A 116.0 . . ?
C1A C2A B3A 61.6 . . ?
B7A C2A B3A 116.3 . . ?
B8A C2A B3A 62.5 . . ?
B6A C2A B3A 116.5 . . ?
C1A C2A H2A 120.5 . . ?
B7A C2A H2A 117.3 . . ?
B8A C2A H2A 118.1 . . ?
B6A C2A H2A 116.2 . . ?
B3A C2A H2A 116.7 . . ?
C1A B3A C2A 55.3 . . ?
C1A B3A B9A 103.0 . . ?
C2A B3A B9A 102.3 . . ?
C1A B3A B8A 102.0 . . ?
C2A B3A B8A 57.0 . . ?
B9A B3A B8A 59.8 . . ?
C1A B3A B4A 57.9 . . ?
C2A B3A B4A 102.1 . . ?
B9A B3A B4A 59.9 . . ?
B8A B3A B4A 106.9 . . ?
C1A B3A H3A 126.1 . . ?
C2A B3A H3A 126.7 . . ?
B9A B3A H3A 123.6 . . ?
B8A B3A H3A 123.2 . . ?
B4A B3A H3A 122.8 . . ?
C1A B4A B9A 103.9 . . ?
C1A B4A B10A 103.6 . . ?
B9A B4A B10A 60.4 . . ?
C1A B4A B5A 58.1 . . ?
B9A B4A B5A 108.1 . . ?
B10A B4A B5A 59.7 . . ?
C1A B4A B3A 59.4 . . ?
B9A B4A B3A 59.7 . . ?
B10A B4A B3A 108.4 . . ?
B5A B4A B3A 108.8 . . ?
C1A B4A H4A 125.5 . . ?
B9A B4A H4A 122.6 . . ?
B10A B4A H4A 122.6 . . ?
B5A B4A H4A 121.4 . . ?
B3A B4A H4A 120.8 . . ?
C1A B5A B10A 104.3 . . ?
C1A B5A B6A 59.8 . . ?
B10A B5A B6A 107.7 . . ?
C1A B5A B4A 58.6 . . ?
B10A B5A B4A 60.1 . . ?
B6A B5A B4A 109.2 . . ?
C1A B5A B11A 104.6 . . ?
B10A B5A B11A 60.1 . . ?
B6A B5A B11A 59.2 . . ?
B4A B5A B11A 108.5 . . ?
C1A B5A H5A 124.7 . . ?
B10A B5A H5A 122.7 . . ?
B6A B5A H5A 121.0 . . ?
B4A B5A H5A 120.8 . . ?
B11A B5A H5A 122.6 . . ?
C2A B6A C1A 56.1 . . ?
C2A B6A B11A 104.0 . . ?
C1A B6A B11A 104.1 . . ?
C2A B6A B7A 58.0 . . ?
C1A B6A B7A 103.5 . . ?
B11A B6A B7A 60.5 . . ?
C2A B6A B5A 103.2 . . ?
C1A B6A B5A 57.7 . . ?
B11A B6A B5A 60.6 . . ?
B7A B6A B5A 108.3 . . ?
C2A B6A H6A 125.7 . . ?
C1A B6A H6A 125.6 . . ?
B11A B6A H6A 122.7 . . ?
B7A B6A H6A 122.2 . . ?
B5A B6A H6A 122.3 . . ?
C2A B7A B6A 59.1 . . ?
C2A B7A B11A 104.1 . . ?
B6A B7A B11A 59.4 . . ?
C2A B7A B12A 103.8 . . ?
B6A B7A B12A 108.0 . . ?
B11A B7A B12A 60.5 . . ?
C2A B7A B8A 58.2 . . ?
B6A B7A B8A 108.3 . . ?
B11A B7A B8A 108.1 . . ?
B12A B7A B8A 59.7 . . ?
C2A B7A H7A 125.3 . . ?
B6A B7A H7A 121.3 . . ?
B11A B7A H7A 122.5 . . ?
B12A B7A H7A 122.6 . . ?
B8A B7A H7A 121.5 . . ?
C2A B8A B12A 103.8 . . ?
C2A B8A B9A 104.7 . . ?
B12A B8A B9A 60.3 . . ?
C2A B8A B7A 58.0 . . ?
B12A B8A B7A 60.0 . . ?
B9A B8A B7A 108.4 . . ?
C2A B8A B3A 60.4 . . ?
B12A B8A B3A 108.7 . . ?
B9A B8A B3A 59.7 . . ?
B7A B8A B3A 109.7 . . ?
C2A B8A H8A 125.0 . . ?
B12A B8A H8A 122.6 . . ?
B9A B8A H8A 122.4 . . ?
B7A B8A H8A 121.1 . . ?
B3A B8A H8A 120.2 . . ?
B3A B9A B8A 60.5 . . ?
B3A B9A B4A 60.4 . . ?
B8A B9A B4A 107.8 . . ?
B3A B9A B12A 108.9 . . ?
B8A B9A B12A 59.8 . . ?
B4A B9A B12A 107.9 . . ?
B3A B9A B10A 108.6 . . ?
B8A B9A B10A 107.3 . . ?
B4A B9A B10A 59.8 . . ?
B12A B9A B10A 59.7 . . ?
B3A B9A H9A 120.8 . . ?
B8A B9A H9A 122.1 . . ?
B4A B9A H9A 121.8 . . ?
B12A B9A H9A 121.6 . . ?
B10A B9A H9A 122.0 . . ?
B5A B10A B12A 108.2 . . ?
B5A B10A B4A 60.2 . . ?
B12A B10A B4A 108.0 . . ?
B5A B10A B11A 60.2 . . ?
B12A B10A B11A 60.4 . . ?
B4A B10A B11A 108.7 . . ?
B5A B10A B9A 107.9 . . ?
B12A B10A B9A 59.9 . . ?
B4A B10A B9A 59.8 . . ?
B11A B10A B9A 108.5 . . ?
B5A B10A H10A 121.6 . . ?
B12A B10A H10A 121.7 . . ?
B4A B10A H10A 121.6 . . ?
B11A B10A H10A 121.1 . . ?
B9A B10A H10A 121.8 . . ?
B6A B11A B7A 60.1 . . ?
B6A B11A B10A 108.2 . . ?
B7A B11A B10A 107.7 . . ?
B6A B11A B5A 60.2 . . ?
B7A B11A B5A 107.6 . . ?
B10A B11A B5A 59.7 . . ?
B6A B11A B12A 108.0 . . ?
B7A B11A B12A 59.8 . . ?
B10A B11A B12A 59.7 . . ?
B5A B11A B12A 107.2 . . ?
B6A B11A H11A 121.4 . . ?
B7A B11A H11A 121.9 . . ?
B10A B11A H11A 121.8 . . ?
B5A B11A H11A 122.1 . . ?
B12A B11A H11A 122.1 . . ?
B8A B12A B10A 107.9 . . ?
B8A B12A B7A 60.3 . . ?
B10A B12A B7A 107.7 . . ?
B8A B12A B9A 60.0 . . ?
B10A B12A B9A 60.4 . . ?
B7A B12A B9A 108.5 . . ?
B8A B12A B11A 108.0 . . ?
B10A B12A B11A 59.8 . . ?
B7A B12A B11A 59.7 . . ?
B9A B12A B11A 108.4 . . ?
B8A B12A H12A 121.7 . . ?
B10A B12A H12A 121.8 . . ?
B7A B12A H12A 121.7 . . ?
B9A B12A H12A 121.3 . . ?
B11A B12A H12A 121.8 . . ?
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
As1 C1' 2.009(10) . ?
As1 C1' 2.009(10) 2_665 ?
As1 C1' 2.009(10) 3_565 ?
C1' C1 1.5073 . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C1 C2 1.6216 . ?
C1 B5 1.6981 . ?
C1 B4 1.7080 . ?
C1 B3 1.7353 . ?
C1 B6 1.7357 . ?
C2 B7 1.6908 . ?
C2 B8 1.6951 . ?
C2 B6 1.7122 . ?
C2 B3 1.7575 . ?
C2 H2 1.1200 . ?
B3 B9 1.7790 . ?
B3 B4 1.7926 . ?
B3 B8 1.7928 . ?
B3 H3 1.1200 . ?
B4 B9 1.7839 . ?
B4 B10 1.7848 . ?
B4 B5 1.7861 . ?
B4 H4 1.1200 . ?
B5 B10 1.7784 . ?
B5 B6 1.7808 . ?
B5 B11 1.7887 . ?
B5 H5 1.1200 . ?
B6 B11 1.7627 . ?
B6 B7 1.7754 . ?
B6 H6 1.1200 . ?
B7 B11 1.7828 . ?
B7 B12 1.7837 . ?
B7 B8 1.7899 . ?
B7 H7 1.1200 . ?
B8 B12 1.7780 . ?
B8 B9 1.7810 . ?
B8 H8 1.1200 . ?
B9 B12 1.7864 . ?
B9 B10 1.7945 . ?
B9 H9 1.1200 . ?
B10 B12 1.7832 . ?
B10 B11 1.7857 . ?
B10 H10 1.1200 . ?
B11 B12 1.7964 . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1'A C1A 1.5073 . ?
C1'A H1'3 0.9900 . ?
C1'A H1'4 0.9900 . ?
C1A C2A 1.6216 . ?
C1A B5A 1.6981 . ?
C1A B4A 1.7080 . ?
C1A B3A 1.7353 . ?
C1A B6A 1.7357 . ?
C2A B7A 1.6909 . ?
C2A B8A 1.6950 . ?
C2A B6A 1.7123 . ?
C2A B3A 1.7575 . ?
C2A H2A 1.1200 . ?
B3A B9A 1.7790 . ?
B3A B8A 1.7926 . ?
B3A B4A 1.7927 . ?
B3A H3A 1.1200 . ?
B4A B9A 1.7839 . ?
B4A B10A 1.7848 . ?
B4A B5A 1.7862 . ?
B4A H4A 1.1200 . ?
B5A B10A 1.7785 . ?
B5A B6A 1.7808 . ?
B5A B11A 1.7887 . ?
B5A H5A 1.1200 . ?
B6A B11A 1.7627 . ?
B6A B7A 1.7755 . ?
B6A H6A 1.1200 . ?
B7A B11A 1.7828 . ?
B7A B12A 1.7837 . ?
B7A B8A 1.7899 . ?
B7A H7A 1.1200 . ?
B8A B12A 1.7781 . ?
B8A B9A 1.7810 . ?
B8A H8A 1.1200 . ?
B9A B12A 1.7864 . ?
B9A B10A 1.7945 . ?
B9A H9A 1.1200 . ?
B10A B12A 1.7832 . ?
B10A B11A 1.7858 . ?
B10A H10A 1.1200 . ?
B11A B12A 1.7964 . ?
B11A H11A 1.1200 . ?
B12A H12A 1.1200 . ?
