#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311086.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_4311086
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 B30 P'
_chemical_formula_weight         502.67
_chemical_name_systematic
; 
 tris(1'-methyl(1,2-dicarba-closo-
dodecaboran-1-yl))phosphine 
;
_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                   12.251(3)
_cell_length_b                   12.251(3)
_cell_length_c                   11.514(4)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.076
_cell_measurement_theta_min      2.611
_cell_volume                     1496.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART, (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-98
_computing_publication_material  SHELXTL-98
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13601
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.871595
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.2477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                1751
_reflns_number_total             2283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049947isi20040112_044000_1.cif
_cod_data_source_block           askp
_cod_database_code               4311086
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
P1 P 0.3333 0.6667 0.29002(11) 0.0243(2) Uani 0.50 3 d SPDU . 1
C1' C 0.2395(3) 0.7241(3) 0.2060(3) 0.0250(8) Uani 0.748(4) 1 d PDU A 1
H1 H 0.2910 0.8168 0.1982 0.030 Uiso 0.748(4) 1 calc PR A 1
H1' H 0.2242 0.6877 0.1269 0.030 Uiso 0.748(4) 1 calc PR A 1
C1 C 0.1136(3) 0.6916(3) 0.2597(2) 0.0256(8) Uani 0.748(4) 1 d PDU A 1
C2 C 0.0798(4) 0.8049(4) 0.2641(4) 0.0580(14) Uani 0.748(4) 1 d PDU A 1
H2 H 0.1387 0.8880 0.2343 0.070 Uiso 0.748(4) 1 calc PR A 1
B3 B 0.0032(5) 0.6884(7) 0.1676(4) 0.0630(19) Uani 0.748(4) 1 d PDU A 1
H3 H 0.0169 0.7000 0.0696 0.076 Uiso 0.748(4) 1 calc PR A 1
B4 B -0.0218(5) 0.5508(5) 0.2394(4) 0.0534(14) Uani 0.748(4) 1 d PDU A 1
H4 H -0.0267 0.4677 0.1901 0.064 Uiso 0.748(4) 1 calc PR A 1
B5 B 0.0499(5) 0.5954(5) 0.3777(5) 0.0413(12) Uani 0.748(4) 1 d PDU A 1
H5 H 0.0927 0.5423 0.4218 0.050 Uiso 0.748(4) 1 calc PR A 1
B6 B 0.1204(5) 0.7608(6) 0.3909(5) 0.0396(14) Uani 0.748(4) 1 d PDU A 1
H6 H 0.2108 0.8195 0.4425 0.048 Uiso 0.748(4) 1 calc PR A 1
B7 B -0.0751(6) 0.7514(9) 0.2436(7) 0.083(3) Uani 0.748(4) 1 d PDU A 1
H7 H -0.1159 0.8053 0.1973 0.099 Uiso 0.748(4) 1 calc PR A 1
B8 B -0.1448(7) 0.5881(10) 0.2324(7) 0.079(3) Uani 0.748(4) 1 d PDU A 1
H8 H -0.2339 0.5300 0.1789 0.095 Uiso 0.748(4) 1 calc PR A 1
B9 B -0.1173(6) 0.5288(5) 0.3644(7) 0.0535(18) Uani 0.748(4) 1 d PDU A 1
H9 H -0.1868 0.4315 0.4002 0.064 Uiso 0.748(4) 1 calc PR A 1
B10 B -0.0288(5) 0.6623(5) 0.4563(4) 0.0373(15) Uani 0.748(4) 1 d PDU A 1
H10 H -0.0399 0.6550 0.5548 0.045 Uiso 0.748(4) 1 calc PR A 1
B11 B -0.0023(6) 0.7961(5) 0.3817(8) 0.0632(19) Uani 0.748(4) 1 d PDU A 1
H11 H 0.0064 0.8816 0.4293 0.076 Uiso 0.748(4) 1 calc PR A 1
B12 B -0.1488(6) 0.6551(9) 0.3661(8) 0.055(3) Uani 0.748(4) 1 d PDU A 1
H12 H -0.2405 0.6427 0.4035 0.066 Uiso 0.748(4) 1 calc PR A 1
P1A P 0.3333 0.6667 0.29002(11) 0.0243(2) Uani 0.50 3 d SPDU . 2
C1'A C 0.1794(6) 0.5985(8) 0.2199(6) 0.028(2) Uiso 0.252(4) 1 d PDU A 2
H1'A H 0.1939 0.6236 0.1371 0.034 Uiso 0.252(4) 1 calc PR A 2
H1A H 0.1412 0.5057 0.2223 0.034 Uiso 0.252(4) 1 calc PR A 2
C1A C 0.0824(5) 0.6296(7) 0.2658(6) 0.020(2) Uiso 0.252(4) 1 d PDU A 2
C2A C -0.0621(7) 0.5130(7) 0.2700(7) 0.035(3) Uiso 0.252(4) 1 d PDU A 2
H2A H -0.0850 0.4148 0.2412 0.042 Uiso 0.252(4) 1 calc PR A 2
B3A B 0.0149(10) 0.5675(10) 0.3960(7) 0.028(4) Uiso 0.252(4) 1 d PDU A 2
H3A H 0.0474 0.5142 0.4545 0.034 Uiso 0.252(4) 1 calc PR A 2
B4A B 0.1061(10) 0.7320(10) 0.3768(8) 0.036(5) Uiso 0.252(4) 1 d PDU A 2
H4A H 0.2001 0.7911 0.4231 0.044 Uiso 0.252(4) 1 calc PR A 2
B5A B 0.0825(9) 0.7663(8) 0.2328(8) 0.033(4) Uiso 0.252(4) 1 d PDU A 2
H5A H 0.1488 0.8363 0.1900 0.039 Uiso 0.252(4) 1 calc PR A 2
B6A B -0.0222(8) 0.6237(9) 0.1629(7) 0.028(3) Uiso 0.252(4) 1 d PDU A 2
H6A H -0.0147 0.6091 0.0661 0.033 Uiso 0.252(4) 1 calc PR A 2
B7A B -0.1430(10) 0.5226(12) 0.3835(10) 0.040(5) Uiso 0.252(4) 1 d PDU A 2
H7A H -0.2185 0.4389 0.4341 0.048 Uiso 0.252(4) 1 calc PR A 2
B8A B -0.0411(14) 0.6651(15) 0.4515(10) 0.082(10) Uiso 0.252(4) 1 d PDU A 2
H8A H -0.0473 0.6794 0.5485 0.099 Uiso 0.252(4) 1 calc PR A 2
B9A B 0.0003(14) 0.7903(12) 0.3501(11) 0.070(8) Uiso 0.252(4) 1 d PDU A 2
H9A H 0.0221 0.8885 0.3780 0.084 Uiso 0.252(4) 1 calc PR A 2
B10A B -0.0814(11) 0.7185(11) 0.2184(10) 0.043(5) Uiso 0.252(4) 1 d PDU A 2
H10A H -0.1163 0.7682 0.1578 0.052 Uiso 0.252(4) 1 calc PR A 2
B11A B -0.1662(8) 0.5568(11) 0.2389(11) 0.028(4) Uiso 0.252(4) 1 d PDU A 2
H11A H -0.2586 0.4950 0.1912 0.033 Uiso 0.252(4) 1 calc PR A 2
B12A B -0.1544(13) 0.6586(18) 0.3538(15) 0.046(7) Uiso 0.252(4) 1 d PDU A 2
H12A H -0.2377 0.6682 0.3846 0.055 Uiso 0.252(4) 1 calc PR A 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'
P P 0.1023 0.0942 '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' P1 C1' 96.06(12) . 3_565 ?
C1' P1 C1' 96.06(12) . 2_665 ?
C1' P1 C1' 96.06(12) 3_565 2_665 ?
C1 C1' P1 114.95(19) . . ?
C1 C1' H1 108.5 . . ?
P1 C1' H1 108.5 . . ?
C1 C1' H1' 108.5 . . ?
P1 C1' H1' 108.5 . . ?
H1 C1' H1' 107.5 . . ?
C1' C1 C2 116.4(3) . . ?
C1' C1 B3 116.3(3) . . ?
C2 C1 B3 60.3(3) . . ?
C1' C1 B4 123.7(3) . . ?
C2 C1 B4 109.4(3) . . ?
B3 C1 B4 62.2(3) . . ?
C1' C1 B5 123.9(3) . . ?
C2 C1 B5 109.7(3) . . ?
B3 C1 B5 113.3(3) . . ?
B4 C1 B5 62.3(3) . . ?
C1' C1 B6 115.9(3) . . ?
C2 C1 B6 61.5(3) . . ?
B3 C1 B6 113.7(3) . . ?
B4 C1 B6 113.8(3) . . ?
B5 C1 B6 62.2(2) . . ?
C1 C2 B11 111.9(3) . . ?
C1 C2 B3 61.9(3) . . ?
B11 C2 B3 115.0(4) . . ?
C1 C2 B7 112.3(4) . . ?
B11 C2 B7 64.0(4) . . ?
B3 C2 B7 62.2(4) . . ?
C1 C2 B6 61.5(2) . . ?
B11 C2 B6 63.0(3) . . ?
B3 C2 B6 115.0(4) . . ?
B7 C2 B6 116.4(3) . . ?
C1 C2 H2 120.6 . . ?
B11 C2 H2 117.8 . . ?
B3 C2 H2 117.7 . . ?
B7 C2 H2 117.4 . . ?
B6 C2 H2 116.9 . . ?
C2 B3 C1 57.9(2) . . ?
C2 B3 B7 59.2(4) . . ?
C1 B3 B7 106.6(4) . . ?
C2 B3 B4 105.0(3) . . ?
C1 B3 B4 59.1(3) . . ?
B7 B3 B4 108.6(4) . . ?
C2 B3 B8 104.8(4) . . ?
C1 B3 B8 106.3(4) . . ?
B7 B3 B8 59.6(4) . . ?
B4 B3 B8 60.7(4) . . ?
C2 B3 H3 124.5 . . ?
C1 B3 H3 123.2 . . ?
B7 B3 H3 121.5 . . ?
B4 B3 H3 121.8 . . ?
B8 B3 H3 122.7 . . ?
C1 B4 B3 58.8(3) . . ?
C1 B4 B5 58.9(2) . . ?
B3 B4 B5 107.7(3) . . ?
C1 B4 B8 105.4(4) . . ?
B3 B4 B8 59.8(4) . . ?
B5 B4 B8 108.3(4) . . ?
C1 B4 B9 105.9(3) . . ?
B3 B4 B9 108.0(4) . . ?
B5 B4 B9 60.5(3) . . ?
B8 B4 B9 60.1(3) . . ?
C1 B4 H4 124.1 . . ?
B3 B4 H4 121.8 . . ?
B5 B4 H4 121.4 . . ?
B8 B4 H4 122.2 . . ?
B9 B4 H4 121.9 . . ?
C1 B5 B6 59.0(2) . . ?
C1 B5 B4 58.8(3) . . ?
B6 B5 B4 108.3(3) . . ?
C1 B5 B10 104.6(3) . . ?
B6 B5 B10 59.9(2) . . ?
B4 B5 B10 107.4(3) . . ?
C1 B5 B9 105.7(3) . . ?
B6 B5 B9 108.8(3) . . ?
B4 B5 B9 60.3(3) . . ?
B10 B5 B9 59.9(3) . . ?
C1 B5 H5 124.4 . . ?
B6 B5 H5 121.1 . . ?
B4 B5 H5 121.5 . . ?
B10 B5 H5 122.9 . . ?
B9 B5 H5 121.7 . . ?
C1 B6 C2 57.0(2) . . ?
C1 B6 B11 103.4(4) . . ?
C2 B6 B11 56.9(3) . . ?
C1 B6 B5 58.8(3) . . ?
C2 B6 B5 103.6(4) . . ?
B11 B6 B5 106.7(4) . . ?
C1 B6 B10 105.0(4) . . ?
C2 B6 B10 102.3(4) . . ?
B11 B6 B10 58.6(3) . . ?
B5 B6 B10 60.7(3) . . ?
C1 B6 H6 124.3 . . ?
C2 B6 H6 126.0 . . ?
B11 B6 H6 123.7 . . ?
B5 B6 H6 122.1 . . ?
B10 B6 H6 123.5 . . ?
C2 B7 B3 58.6(3) . . ?
C2 B7 B8 105.5(4) . . ?
B3 B7 B8 61.1(4) . . ?
C2 B7 B12 104.3(4) . . ?
B3 B7 B12 108.4(5) . . ?
B8 B7 B12 60.0(4) . . ?
C2 B7 B11 57.2(3) . . ?
B3 B7 B11 106.5(4) . . ?
B8 B7 B11 107.6(4) . . ?
B12 B7 B11 60.0(4) . . ?
C2 B7 H7 125.1 . . ?
B3 B7 H7 121.4 . . ?
B8 B7 H7 121.7 . . ?
B12 B7 H7 122.2 . . ?
B11 B7 H7 122.7 . . ?
B7 B8 B12 60.8(5) . . ?
B7 B8 B3 59.3(4) . . ?
B12 B8 B3 107.6(6) . . ?
B7 B8 B4 107.4(5) . . ?
B12 B8 B4 107.7(4) . . ?
B3 B8 B4 59.5(3) . . ?
B7 B8 B9 108.6(5) . . ?
B12 B8 B9 59.9(4) . . ?
B3 B8 B9 107.7(4) . . ?
B4 B8 B9 60.1(4) . . ?
B7 B8 H8 121.6 . . ?
B12 B8 H8 121.6 . . ?
B3 B8 H8 122.3 . . ?
B4 B8 H8 122.1 . . ?
B9 B8 H8 121.4 . . ?
B12 B9 B10 59.5(4) . . ?
B12 B9 B8 59.2(4) . . ?
B10 B9 B8 106.5(4) . . ?
B12 B9 B4 106.8(4) . . ?
B10 B9 B4 106.6(4) . . ?
B8 B9 B4 59.8(4) . . ?
B12 B9 B5 107.4(4) . . ?
B10 B9 B5 60.0(3) . . ?
B8 B9 B5 107.0(5) . . ?
B4 B9 B5 59.2(3) . . ?
B12 B9 H9 122.3 . . ?
B10 B9 H9 122.5 . . ?
B8 B9 H9 122.5 . . ?
B4 B9 H9 122.5 . . ?
B5 B9 H9 122.0 . . ?
B11 B10 B12 60.8(4) . . ?
B11 B10 B6 60.3(3) . . ?
B12 B10 B6 109.4(4) . . ?
B11 B10 B9 108.2(4) . . ?
B12 B10 B9 59.8(4) . . ?
B6 B10 B9 108.6(4) . . ?
B11 B10 B5 107.1(3) . . ?
B12 B10 B5 107.8(3) . . ?
B6 B10 B5 59.4(3) . . ?
B9 B10 B5 60.1(3) . . ?
B11 B10 H10 121.7 . . ?
B12 B10 H10 121.1 . . ?
B6 B10 H10 121.1 . . ?
B9 B10 H10 121.5 . . ?
B5 B10 H10 122.5 . . ?
C2 B11 B10 106.7(3) . . ?
C2 B11 B6 60.0(3) . . ?
B10 B11 B6 61.1(3) . . ?
C2 B11 B12 105.5(5) . . ?
B10 B11 B12 60.5(4) . . ?
B6 B11 B12 109.8(4) . . ?
C2 B11 B7 58.8(4) . . ?
B10 B11 B7 109.0(4) . . ?
B6 B11 B7 109.7(5) . . ?
B12 B11 B7 60.0(4) . . ?
C2 B11 H11 123.9 . . ?
B10 B11 H11 121.3 . . ?
B6 B11 H11 119.9 . . ?
B12 B11 H11 121.9 . . ?
B7 B11 H11 121.1 . . ?
B8 B12 B10 108.8(3) . . ?
B8 B12 B7 59.2(5) . . ?
B10 B12 B7 107.5(4) . . ?
B8 B12 B11 107.1(5) . . ?
B10 B12 B11 58.6(4) . . ?
B7 B12 B11 60.0(4) . . ?
B8 B12 B9 60.9(4) . . ?
B10 B12 B9 60.7(4) . . ?
B7 B12 B9 108.2(5) . . ?
B11 B12 B9 107.2(4) . . ?
B8 B12 H12 121.6 . . ?
B10 B12 H12 121.7 . . ?
B7 B12 H12 122.0 . . ?
B11 B12 H12 122.8 . . ?
B9 B12 H12 121.2 . . ?
C1A C1'A H1'A 107.5 . . ?
C1A C1'A H1A 107.5 . . ?
H1'A C1'A H1A 107.0 . . ?
C1'A C1A C2A 115.9(5) . . ?
C1'A C1A B3A 117.6(5) . . ?
C2A C1A B3A 60.5(4) . . ?
C1'A C1A B4A 125.4(5) . . ?
C2A C1A B4A 109.4(4) . . ?
B3A C1A B4A 62.2(4) . . ?
C1'A C1A B5A 123.4(5) . . ?
C2A C1A B5A 109.4(4) . . ?
B3A C1A B5A 113.3(4) . . ?
B4A C1A B5A 62.2(4) . . ?
C1'A C1A B6A 114.3(5) . . ?
C2A C1A B6A 61.5(4) . . ?
B3A C1A B6A 113.8(4) . . ?
B4A C1A B6A 113.3(4) . . ?
B5A C1A B6A 61.7(4) . . ?
C1A C2A B11A 112.7(4) . . ?
C1A C2A B3A 61.8(4) . . ?
B11A C2A B3A 115.5(5) . . ?
C1A C2A B7A 112.5(5) . . ?
B11A C2A B7A 64.3(5) . . ?
B3A C2A B7A 62.2(5) . . ?
C1A C2A B6A 61.9(4) . . ?
B11A C2A B6A 63.1(4) . . ?
B3A C2A B6A 115.2(5) . . ?
B7A C2A B6A 116.7(5) . . ?
C1A C2A H2A 120.2 . . ?
B11A C2A H2A 117.3 . . ?
B3A C2A H2A 117.7 . . ?
B7A C2A H2A 117.2 . . ?
B6A C2A H2A 116.7 . . ?
C2A B3A C1A 57.7(3) . . ?
C2A B3A B7A 59.0(4) . . ?
C1A B3A B7A 106.6(5) . . ?
C2A B3A B4A 104.8(4) . . ?
C1A B3A B4A 59.2(4) . . ?
B7A B3A B4A 108.8(5) . . ?
C2A B3A B8A 104.5(5) . . ?
C1A B3A B8A 106.4(5) . . ?
B7A B3A B8A 59.7(5) . . ?
B4A B3A B8A 60.7(5) . . ?
C2A B3A H3A 124.8 . . ?
C1A B3A H3A 123.1 . . ?
B7A B3A H3A 121.5 . . ?
B4A B3A H3A 121.7 . . ?
B8A B3A H3A 122.7 . . ?
C1A B4A B3A 58.5(4) . . ?
C1A B4A B5A 59.1(4) . . ?
B3A B4A B5A 107.7(5) . . ?
C1A B4A B8A 105.2(5) . . ?
B3A B4A B8A 59.8(5) . . ?
B5A B4A B8A 108.2(5) . . ?
C1A B4A B9A 105.8(5) . . ?
B3A B4A B9A 107.8(5) . . ?
B5A B4A B9A 60.5(4) . . ?
B8A B4A B9A 59.9(5) . . ?
C1A B4A H4A 124.2 . . ?
B3A B4A H4A 122.0 . . ?
B5A B4A H4A 121.3 . . ?
B8A B4A H4A 122.3 . . ?
B9A B4A H4A 121.9 . . ?
C1A B5A B6A 59.2(3) . . ?
C1A B5A B4A 58.8(4) . . ?
B6A B5A B4A 108.4(5) . . ?
C1A B5A B9A 105.5(5) . . ?
B6A B5A B9A 108.4(5) . . ?
B4A B5A B9A 60.3(4) . . ?
C1A B5A B10A 104.3(4) . . ?
B6A B5A B10A 59.6(4) . . ?
B4A B5A B10A 107.3(5) . . ?
B9A B5A B10A 59.7(4) . . ?
C1A B5A H5A 124.5 . . ?
B6A B5A H5A 121.1 . . ?
B4A B5A H5A 121.5 . . ?
B9A B5A H5A 121.9 . . ?
B10A B5A H5A 123.2 . . ?
C2A B6A C1A 56.6(3) . . ?
C2A B6A B11A 56.7(4) . . ?
C1A B6A B11A 103.3(5) . . ?
C2A B6A B5A 103.6(5) . . ?
C1A B6A B5A 59.1(4) . . ?
B11A B6A B5A 107.3(5) . . ?
C2A B6A B10A 102.2(5) . . ?
C1A B6A B10A 105.4(5) . . ?
B11A B6A B10A 58.8(4) . . ?
B5A B6A B10A 61.2(4) . . ?
C2A B6A H6A 126.4 . . ?
C1A B6A H6A 124.3 . . ?
B11A B6A H6A 123.6 . . ?
B5A B6A H6A 121.7 . . ?
B10A B6A H6A 123.2 . . ?
C2A B7A B3A 58.8(4) . . ?
C2A B7A B8A 105.5(6) . . ?
B3A B7A B8A 61.1(5) . . ?
C2A B7A B12A 104.0(5) . . ?
B3A B7A B12A 108.5(6) . . ?
B8A B7A B12A 60.0(5) . . ?
C2A B7A B11A 57.0(4) . . ?
B3A B7A B11A 106.7(5) . . ?
B8A B7A B11A 107.7(5) . . ?
B12A B7A B11A 60.0(5) . . ?
C2A B7A H7A 125.2 . . ?
B3A B7A H7A 121.2 . . ?
B8A B7A H7A 121.6 . . ?
B12A B7A H7A 122.3 . . ?
B11A B7A H7A 122.6 . . ?
B7A B8A B12A 60.9(6) . . ?
B7A B8A B3A 59.1(5) . . ?
B12A B8A B3A 107.7(7) . . ?
B7A B8A B4A 107.3(6) . . ?
B12A B8A B4A 107.9(6) . . ?
B3A B8A B4A 59.5(4) . . ?
B7A B8A B9A 108.7(6) . . ?
B12A B8A B9A 60.0(5) . . ?
B3A B8A B9A 107.8(5) . . ?
B4A B8A B9A 60.3(5) . . ?
B7A B8A H8A 121.6 . . ?
B12A B8A H8A 121.5 . . ?
B3A B8A H8A 122.4 . . ?
B4A B8A H8A 122.1 . . ?
B9A B8A H8A 121.4 . . ?
B12A B9A B8A 59.2(5) . . ?
B12A B9A B10A 59.4(5) . . ?
B8A B9A B10A 106.4(5) . . ?
B12A B9A B4A 106.9(6) . . ?
B8A B9A B4A 59.8(5) . . ?
B10A B9A B4A 106.7(5) . . ?
B12A B9A B5A 107.5(5) . . ?
B8A B9A B5A 107.0(6) . . ?
B10A B9A B5A 60.2(4) . . ?
B4A B9A B5A 59.1(4) . . ?
B12A B9A H9A 122.3 . . ?
B8A B9A H9A 122.6 . . ?
B10A B9A H9A 122.4 . . ?
B4A B9A H9A 122.5 . . ?
B5A B9A H9A 122.0 . . ?
B11A B10A B12A 61.0(5) . . ?
B11A B10A B6A 60.4(4) . . ?
B12A B10A B6A 109.6(5) . . ?
B11A B10A B9A 108.3(5) . . ?
B12A B10A B9A 59.8(5) . . ?
B6A B10A B9A 108.5(5) . . ?
B11A B10A B5A 107.1(5) . . ?
B12A B10A B5A 107.8(5) . . ?
B6A B10A B5A 59.2(4) . . ?
B9A B10A B5A 60.1(4) . . ?
B11A B10A H10A 121.6 . . ?
B12A B10A H10A 121.0 . . ?
B6A B10A H10A 121.1 . . ?
B9A B10A H10A 121.5 . . ?
B5A B10A H10A 122.6 . . ?
C2A B11A B10A 106.4(5) . . ?
C2A B11A B6A 60.1(4) . . ?
B10A B11A B6A 60.8(4) . . ?
C2A B11A B7A 58.6(5) . . ?
B10A B11A B7A 108.9(5) . . ?
B6A B11A B7A 109.6(6) . . ?
C2A B11A B12A 105.2(6) . . ?
B10A B11A B12A 60.4(5) . . ?
B6A B11A B12A 109.5(5) . . ?
B7A B11A B12A 60.0(5) . . ?
C2A B11A H11A 124.0 . . ?
B10A B11A H11A 121.5 . . ?
B6A B11A H11A 120.0 . . ?
B7A B11A H11A 121.2 . . ?
B12A B11A H11A 122.1 . . ?
B8A B12A B10A 108.8(5) . . ?
B8A B12A B9A 60.8(5) . . ?
B10A B12A B9A 60.8(5) . . ?
B8A B12A B7A 59.2(6) . . ?
B10A B12A B7A 107.4(5) . . ?
B9A B12A B7A 108.0(6) . . ?
B8A B12A B11A 107.1(6) . . ?
B10A B12A B11A 58.6(5) . . ?
B9A B12A B11A 107.2(5) . . ?
B7A B12A B11A 60.0(5) . . ?
B8A B12A H12A 121.6 . . ?
B10A B12A H12A 121.7 . . ?
B9A B12A H12A 121.3 . . ?
B7A B12A H12A 122.1 . . ?
B11A B12A H12A 122.8 . . ?
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
P1 C1' 1.887(3) . ?
P1 C1' 1.887(3) 3_565 ?
P1 C1' 1.887(3) 2_665 ?
C1' C1 1.519(4) . ?
C1' H1 0.9900 . ?
C1' H1' 0.9900 . ?
C1 C2 1.635(5) . ?
C1 B3 1.703(5) . ?
C1 B4 1.709(6) . ?
C1 B5 1.710(6) . ?
C1 B6 1.713(6) . ?
C2 B11 1.658(8) . ?
C2 B3 1.677(8) . ?
C2 B7 1.686(7) . ?
C2 B6 1.714(7) . ?
C2 H2 0.9700 . ?
B3 B7 1.738(9) . ?
B3 B4 1.762(8) . ?
B3 B8 1.768(10) . ?
B3 H3 1.1400 . ?
B4 B5 1.768(7) . ?
B4 B8 1.783(9) . ?
B4 B9 1.789(8) . ?
B4 H4 1.1400 . ?
B5 B6 1.767(7) . ?
B5 B10 1.790(6) . ?
B5 B9 1.792(8) . ?
B5 H5 1.1400 . ?
B6 B11 1.763(7) . ?
B6 B10 1.777(6) . ?
B6 H6 1.1400 . ?
B7 B8 1.743(13) . ?
B7 B12 1.770(10) . ?
B7 B11 1.772(11) . ?
B7 H7 1.1400 . ?
B8 B12 1.757(10) . ?
B8 B9 1.788(9) . ?
B8 H8 1.1400 . ?
B9 B12 1.771(9) . ?
B9 B10 1.788(7) . ?
B9 H9 1.1400 . ?
B10 B11 1.731(7) . ?
B10 B12 1.766(10) . ?
B10 H10 1.1400 . ?
B11 B12 1.771(10) . ?
B11 H11 1.1400 . ?
B12 H12 1.1400 . ?
C1'A C1A 1.513(6) . ?
C1'A H1'A 0.9900 . ?
C1'A H1A 0.9900 . ?
C1A C2A 1.628(7) . ?
C1A B3A 1.698(8) . ?
C1A B4A 1.711(8) . ?
C1A B5A 1.717(8) . ?
C1A B6A 1.719(8) . ?
C2A B11A 1.651(11) . ?
C2A B3A 1.677(10) . ?
C2A B7A 1.680(9) . ?
C2A B6A 1.713(9) . ?
C2A H2A 1.1400 . ?
B3A B7A 1.733(11) . ?
B3A B4A 1.762(11) . ?
B3A B8A 1.768(12) . ?
B3A H3A 1.1400 . ?
B4A B5A 1.770(10) . ?
B4A B8A 1.784(11) . ?
B4A B9A 1.792(11) . ?
B4A H4A 1.1400 . ?
B5A B6A 1.762(9) . ?
B5A B9A 1.796(10) . ?
B5A B10A 1.797(9) . ?
B5A H5A 0.9700 . ?
B6A B11A 1.762(10) . ?
B6A B10A 1.768(9) . ?
B6A H6A 1.1400 . ?
B7A B8A 1.743(15) . ?
B7A B12A 1.773(13) . ?
B7A B11A 1.773(13) . ?
B7A H7A 1.1400 . ?
B8A B12A 1.757(13) . ?
B8A B9A 1.787(12) . ?
B8A H8A 1.1400 . ?
B9A B12A 1.772(12) . ?
B9A B10A 1.788(10) . ?
B9A H9A 1.1400 . ?
B10A B11A 1.732(10) . ?
B10A B12A 1.765(13) . ?
B10A H10A 1.1400 . ?
B11A B12A 1.774(13) . ?
B11A H11A 1.1400 . ?
B12A H12A 1.1400 . ?
