#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319945.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_4319945
loop_
_publ_author_name
'C. Viñas'
'R. Núñez'
'I. Rojo'
'F. Teixidor'
'R. Kivekäs'
'R. Sillanpää'
_publ_contact_author
;
Prof. Francesc Teixidor
Institut de Ciència de Materials de Barcelona     C.S.C.I.
Campus U.A.B.
08193 Bellaterra
Spain
;
_publ_contact_author_email       teixidor@icmab.es
_publ_contact_author_fax         '+ 34 3 5805729'
_publ_contact_author_phone       '+ 34 3 5801853'
_publ_section_title
;
 Proton Mediated Partial Degradation of Closo-dicarbaboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3259
_journal_page_last               3260
_journal_paper_doi               10.1021/ic001477e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C26 H31 B9 O2 P2'
_chemical_formula_sum            'C26 H31 B9 O2 P2'
_chemical_formula_weight         534.74
_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                108.66(2)
_cell_angle_beta                 110.25(2)
_cell_angle_gamma                103.25(2)
_cell_formula_units_Z            2
_cell_length_a                   11.638(3)
_cell_length_b                   13.124(3)
_cell_length_c                   11.480(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      9.88
_cell_measurement_theta_min      4.02
_cell_volume                     1440.1(8)
_computing_cell_refinement
;

MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995)

;
_computing_data_collection
;

MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995)

;
_computing_data_reduction
;

Texsan Process (Molecular Structure Corporation, 1989) 
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       w\--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5343
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2714
_reflns_number_total             5069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001477e.cif
_cod_data_source_block           jf11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (4 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.3327P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.3327P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1440.1(6)
_cod_database_code               4319945
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.22728(10) 0.13149(9) 0.41171(10) 0.0382(3) Uani 1 d . . .
P2 P 0.94728(10) 0.20373(9) 0.36386(11) 0.0386(3) Uani 1 d . . .
O1 O 1.1038(3) 0.0294(2) 0.3700(3) 0.0502(7) Uani 1 d . . .
O2 O 0.9059(3) 0.0729(2) 0.3236(3) 0.0558(8) Uani 1 d . . .
H36 H 1.002(5) 0.046(4) 0.343(4) 0.080 Uiso 1 d . . .
B1 B 1.1016(5) 0.2307(4) 0.0735(5) 0.0477(12) Uani 1 d . . .
H1 H 1.0677 0.1902 -0.0387 0.057 Uiso 1 calc R . .
B2 B 1.2216(5) 0.2024(4) 0.1834(5) 0.0472(12) Uani 1 d . . .
H2 H 1.2649 0.1420 0.1425 0.057 Uiso 1 calc R . .
B3 B 1.0566(4) 0.1495(4) 0.1587(4) 0.0396(10) Uani 1 d . . .
H3 H 0.9932 0.0563 0.1061 0.048 Uiso 1 calc R . .
B4 B 0.9926(5) 0.2587(4) 0.1440(4) 0.0448(11) Uani 1 d . . .
H4 H 0.8871 0.2348 0.0778 0.054 Uiso 1 calc R . .
B5 B 1.1174(4) 0.3772(4) 0.1664(4) 0.0440(11) Uani 1 d . . .
H5 H 1.0916 0.4317 0.1141 0.053 Uiso 1 calc R . .
B6 B 1.2627(5) 0.3420(4) 0.1908(5) 0.0468(12) Uani 1 d . . .
H6 H 1.3342 0.3731 0.1554 0.056 Uiso 1 calc R . .
C7 C 1.1898(3) 0.2213(3) 0.3242(3) 0.0347(9) Uani 1 d . . .
C8 C 1.0620(3) 0.2551(3) 0.3027(3) 0.0326(8) Uani 1 d . . .
B9 B 1.0858(4) 0.3835(4) 0.3070(5) 0.0397(11) Uani 1 d D . .
H9 H 1.036(3) 0.438(2) 0.345(3) 0.048 Uiso 1 d D . .
B10 B 1.2552(5) 0.4432(4) 0.3302(5) 0.0461(12) Uani 1 d D . .
H10A H 1.321(3) 0.5358(8) 0.382(3) 0.055 Uiso 1 d D . .
H10B H 1.261(3) 0.416(3) 0.413(2) 0.055 Uiso 1 d D . .
B11 B 1.3151(4) 0.3274(4) 0.3476(5) 0.0437(11) Uani 1 d D . .
H11 H 1.4179(12) 0.343(3) 0.414(3) 0.052 Uiso 1 d D . .
C12 C 1.3378(4) 0.0709(3) 0.3661(4) 0.0423(10) Uani 1 d . . .
C13 C 1.2814(5) -0.0382(4) 0.2569(5) 0.0707(14) Uani 1 d . . .
H13 H 1.1896 -0.0757 0.2081 0.085 Uiso 1 calc R . .
C14 C 1.3610(6) -0.0919(5) 0.2199(5) 0.0898(18) Uani 1 d . . .
H14 H 1.3227 -0.1661 0.1474 0.108 Uiso 1 calc R . .
C15 C 1.4956(6) -0.0360(6) 0.2897(6) 0.0867(18) Uani 1 d . . .
H15 H 1.5486 -0.0725 0.2644 0.104 Uiso 1 calc R . .
C16 C 1.5534(5) 0.0731(5) 0.3966(6) 0.0757(15) Uani 1 d . . .
H16 H 1.6452 0.1112 0.4425 0.091 Uiso 1 calc R . .
C17 C 1.4743(4) 0.1266(4) 0.4360(5) 0.0579(12) Uani 1 d . . .
H17 H 1.5133 0.2003 0.5097 0.070 Uiso 1 calc R . .
C18 C 1.3062(4) 0.2172(3) 0.5963(4) 0.0426(10) Uani 1 d . . .
C19 C 1.2555(4) 0.1723(4) 0.6710(4) 0.0477(10) Uani 1 d . . .
H19 H 1.1814 0.1032 0.6247 0.057 Uiso 1 calc R . .
C20 C 1.3144(5) 0.2295(4) 0.8125(5) 0.0613(12) Uani 1 d . . .
H20 H 1.2787 0.1998 0.8614 0.074 Uiso 1 calc R . .
C21 C 1.4256(5) 0.3302(4) 0.8822(5) 0.0710(14) Uani 1 d . . .
H21 H 1.4658 0.3677 0.9782 0.085 Uiso 1 calc R . .
C22 C 1.4778(5) 0.3759(4) 0.8113(5) 0.0685(13) Uani 1 d . . .
H22 H 1.5534 0.4440 0.8592 0.082 Uiso 1 calc R . .
C23 C 1.4178(4) 0.3206(4) 0.6682(4) 0.0556(11) Uani 1 d . . .
H23 H 1.4522 0.3526 0.6201 0.067 Uiso 1 calc R . .
C24 C 1.0193(4) 0.2856(3) 0.5468(4) 0.0420(10) Uani 1 d . . .
C25 C 0.9629(4) 0.2394(5) 0.6173(5) 0.0665(14) Uani 1 d . . .
H25 H 0.8954 0.1659 0.5703 0.080 Uiso 1 calc R . .
C26 C 1.0077(5) 0.3030(6) 0.7569(6) 0.0869(18) Uani 1 d . . .
H26 H 0.9684 0.2728 0.8030 0.104 Uiso 1 calc R . .
C27 C 1.1091(5) 0.4099(5) 0.8285(5) 0.0792(16) Uani 1 d . . .
H27 H 1.1386 0.4520 0.9226 0.095 Uiso 1 calc R . .
C28 C 1.1672(5) 0.4550(4) 0.7609(4) 0.0673(13) Uani 1 d . . .
H28 H 1.2375 0.5269 0.8098 0.081 Uiso 1 calc R . .
C29 C 1.1219(4) 0.3940(3) 0.6212(4) 0.0476(10) Uani 1 d . . .
H29 H 1.1607 0.4261 0.5760 0.057 Uiso 1 calc R . .
C30 C 0.7960(3) 0.2250(3) 0.2898(4) 0.0382(9) Uani 1 d . . .
C31 C 0.7005(4) 0.1452(4) 0.1570(4) 0.0563(11) Uani 1 d . . .
H31 H 0.7170 0.0841 0.1065 0.068 Uiso 1 calc R . .
C32 C 0.5805(4) 0.1565(4) 0.0995(5) 0.0625(12) Uani 1 d . . .
H32 H 0.5175 0.1041 0.0098 0.075 Uiso 1 calc R . .
C33 C 0.5549(4) 0.2443(4) 0.1742(5) 0.0569(12) Uani 1 d . . .
H33 H 0.4740 0.2512 0.1357 0.068 Uiso 1 calc R . .
C34 C 0.6479(4) 0.3227(4) 0.3062(4) 0.0513(11) Uani 1 d . . .
H34 H 0.6297 0.3823 0.3568 0.062 Uiso 1 calc R . .
C35 C 0.7694(4) 0.3135(3) 0.3651(4) 0.0413(9) Uani 1 d . . .
H35 H 0.8322 0.3668 0.4546 0.050 Uiso 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'
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
O1 P1 C12 106.83(17) . . ?
O1 P1 C18 109.18(17) . . ?
C12 P1 C18 108.65(18) . . ?
O1 P1 C7 112.12(16) . . y
C12 P1 C7 109.56(16) . . ?
C18 P1 C7 110.39(17) . . ?
O2 P2 C24 110.83(17) . . ?
O2 P2 C30 105.76(17) . . ?
C24 P2 C30 107.17(17) . . ?
O2 P2 C8 112.58(15) . . y
C24 P2 C8 109.31(17) . . ?
C30 P2 C8 111.02(16) . . ?
P1 O1 H36 117(2) . . ?
P2 O2 H36 110.6(19) . . ?
B2 B1 B4 109.0(3) . . ?
B2 B1 B3 60.7(2) . . ?
B4 B1 B3 60.6(2) . . ?
B2 B1 B6 59.6(3) . . ?
B4 B1 B6 107.5(3) . . ?
B3 B1 B6 107.9(3) . . ?
B2 B1 B5 107.8(3) . . ?
B4 B1 B5 58.5(2) . . ?
B3 B1 B5 107.0(3) . . ?
B6 B1 B5 60.3(3) . . ?
B2 B1 H1 121.2 . . ?
B4 B1 H1 121.7 . . ?
B3 B1 H1 121.6 . . ?
B6 B1 H1 121.9 . . ?
B5 B1 H1 122.6 . . ?
B1 B2 C7 105.3(3) . . ?
B1 B2 B6 61.8(3) . . ?
C7 B2 B6 102.7(3) . . ?
B1 B2 B3 60.7(3) . . ?
C7 B2 B3 59.7(2) . . ?
B6 B2 B3 109.7(3) . . ?
B1 B2 B11 109.4(3) . . ?
C7 B2 B11 55.5(2) . . ?
B6 B2 B11 60.2(3) . . ?
B3 B2 B11 107.3(3) . . ?
B1 B2 H2 120.7 . . ?
C7 B2 H2 126.4 . . ?
B6 B2 H2 121.9 . . ?
B3 B2 H2 120.6 . . ?
B11 B2 H2 122.4 . . ?
C7 B3 C8 54.74(19) . . ?
C7 B3 B1 103.2(3) . . ?
C8 B3 B1 102.9(3) . . ?
C7 B3 B2 59.1(2) . . ?
C8 B3 B2 102.4(3) . . ?
B1 B3 B2 58.6(2) . . ?
C7 B3 B4 103.2(3) . . ?
C8 B3 B4 58.8(2) . . ?
B1 B3 B4 59.7(2) . . ?
B2 B3 B4 106.6(3) . . ?
C7 B3 H3 125.5 . . ?
C8 B3 H3 126.1 . . ?
B1 B3 H3 124.0 . . ?
B2 B3 H3 123.1 . . ?
B4 B3 H3 122.5 . . ?
C8 B4 B5 101.3(3) . . ?
C8 B4 B1 103.6(3) . . ?
B5 B4 B1 61.8(3) . . ?
C8 B4 B9 54.9(2) . . ?
B5 B4 B9 59.7(2) . . ?
B1 B4 B9 108.4(3) . . ?
C8 B4 B3 59.7(2) . . ?
B5 B4 B3 108.9(3) . . ?
B1 B4 B3 59.7(2) . . ?
B9 B4 B3 106.9(3) . . ?
C8 B4 H4 127.3 . . ?
B5 B4 H4 122.4 . . ?
B1 B4 H4 121.6 . . ?
B9 B4 H4 122.8 . . ?
B3 B4 H4 120.9 . . ?
B4 B5 B9 61.2(2) . . ?
B4 B5 B10 113.1(3) . . ?
B9 B5 B10 62.9(2) . . ?
B4 B5 B1 59.8(2) . . ?
B9 B5 B1 108.1(3) . . ?
B10 B5 B1 109.5(3) . . ?
B4 B5 B6 107.8(3) . . ?
B9 B5 B6 107.5(3) . . ?
B10 B5 B6 59.4(3) . . ?
B1 B5 B6 59.4(3) . . ?
B4 B5 H5 120.0 . . ?
B9 B5 H5 121.0 . . ?
B10 B5 H5 118.7 . . ?
B1 B5 H5 122.1 . . ?
B6 B5 H5 123.2 . . ?
B2 B6 B10 112.5(3) . . ?
B2 B6 B11 61.1(3) . . ?
B10 B6 B11 62.9(3) . . ?
B2 B6 B1 58.6(3) . . ?
B10 B6 B1 109.8(3) . . ?
B11 B6 B1 107.5(3) . . ?
B2 B6 B5 107.0(3) . . ?
B10 B6 B5 58.9(3) . . ?
B11 B6 B5 106.9(3) . . ?
B1 B6 B5 60.3(2) . . ?
B2 B6 H6 120.8 . . ?
B10 B6 H6 118.8 . . ?
B11 B6 H6 121.3 . . ?
B1 B6 H6 122.0 . . ?
B5 B6 H6 123.4 . . ?
C8 C7 B11 111.2(3) . . ?
C8 C7 B2 110.4(3) . . ?
B11 C7 B2 64.0(3) . . ?
C8 C7 B3 62.9(2) . . ?
B11 C7 B3 115.7(3) . . ?
B2 C7 B3 61.2(2) . . ?
C8 C7 P1 122.1(2) . . y
B11 C7 P1 117.6(3) . . ?
B2 C7 P1 117.7(2) . . ?
B3 C7 P1 116.0(2) . . ?
C7 C8 B9 113.5(3) . . ?
C7 C8 B4 111.5(3) . . ?
B9 C8 B4 63.9(2) . . ?
C7 C8 B3 62.3(2) . . ?
B9 C8 B3 116.0(3) . . ?
B4 C8 B3 61.5(2) . . ?
C7 C8 P2 121.4(2) . . y
B9 C8 P2 116.8(2) . . ?
B4 C8 P2 116.3(2) . . ?
B3 C8 P2 115.6(2) . . ?
C8 B9 B5 105.5(3) . . ?
C8 B9 B4 61.1(2) . . ?
B5 B9 B4 59.1(2) . . ?
C8 B9 B10 106.6(3) . . ?
B5 B9 B10 58.6(2) . . ?
B4 B9 B10 107.8(3) . . ?
C8 B9 H9 122.5(17) . . ?
B5 B9 H9 123.1(17) . . ?
B4 B9 H9 119.1(17) . . ?
B10 B9 H9 123.4(17) . . ?
B5 B10 B6 61.7(3) . . ?
B5 B10 B9 58.5(2) . . ?
B6 B10 B9 105.9(3) . . ?
B5 B10 B11 105.9(3) . . ?
B6 B10 B11 58.9(3) . . ?
B9 B10 B11 101.5(3) . . ?
B5 B10 H10A 123.6(18) . . ?
B6 B10 H10A 121.4(18) . . ?
B9 B10 H10A 126.4(18) . . ?
B11 B10 H10A 123.1(18) . . ?
B5 B10 H10B 124.1(19) . . ?
B6 B10 H10B 113.5(19) . . ?
B9 B10 H10B 72.8(18) . . ?
B11 B10 H10B 56.8(18) . . ?
H10A B10 H10B 106(3) . . ?
C7 B11 B6 105.4(3) . . ?
C7 B11 B2 60.5(2) . . ?
B6 B11 B2 58.7(3) . . ?
C7 B11 B10 106.9(3) . . ?
B6 B11 B10 58.2(2) . . ?
B2 B11 B10 106.8(3) . . ?
C7 B11 H10B 89.3(11) . . ?
B6 B11 H10B 93.3(4) . . ?
B2 B11 H10B 125.5(12) . . ?
B10 B11 H10B 36.43(15) . . ?
C7 B11 H11 121.0(18) . . ?
B6 B11 H11 124.4(18) . . ?
B2 B11 H11 119.6(18) . . ?
B10 B11 H11 124.6(19) . . ?
H10B B11 H11 115(2) . . ?
C13 C12 C17 119.3(4) . . ?
C13 C12 P1 117.2(3) . . ?
C17 C12 P1 123.5(3) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.2(5) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 118.7(4) . . ?
C19 C18 P1 117.0(3) . . ?
C23 C18 P1 124.2(3) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C29 C24 C25 118.4(4) . . ?
C29 C24 P2 124.2(3) . . ?
C25 C24 P2 117.4(3) . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 P2 121.5(3) . . ?
C31 C30 P2 118.7(3) . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
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 O1 1.523(3) . y
P1 C12 1.797(4) . y
P1 C18 1.803(4) . y
P1 C7 1.810(3) . y
P2 O2 1.534(3) . y
P2 C24 1.787(4) . y
P2 C30 1.801(4) . y
P2 C8 1.808(3) . y
O1 H36 1.21(5) . y
O2 H36 1.21(5) . y
B1 B2 1.732(6) . ?
B1 B4 1.770(6) . ?
B1 B3 1.770(6) . ?
B1 B6 1.789(6) . ?
B1 B5 1.805(6) . ?
B1 H1 1.1000 . ?
B2 C7 1.735(5) . ?
B2 B6 1.750(6) . ?
B2 B3 1.771(6) . ?
B2 B11 1.792(7) . ?
B2 H2 1.1000 . ?
B3 C7 1.746(5) . ?
B3 C8 1.755(5) . ?
B3 B4 1.787(6) . ?
B3 H3 1.1000 . ?
B4 C8 1.739(5) . ?
B4 B5 1.746(6) . ?
B4 B9 1.784(6) . ?
B4 H4 1.1000 . ?
B5 B9 1.758(6) . ?
B5 B10 1.758(6) . ?
B5 B6 1.806(6) . ?
B5 H5 1.1000 . ?
B6 B10 1.766(7) . ?
B6 B11 1.778(6) . ?
B6 H6 1.1000 . ?
C7 C8 1.609(5) . y
C7 B11 1.642(5) . ?
C8 B9 1.626(5) . ?
B9 B10 1.834(6) . ?
B9 H9 1.1000(11) . ?
B10 B11 1.849(7) . ?
B10 H10A 1.1000(12) . ?
B10 H10B 1.1000(11) . ?
B11 H10B 1.55(3) . ?
B11 H11 1.1000(11) . ?
C12 C13 1.379(5) . ?
C12 C17 1.383(5) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.395(5) . ?
C18 C23 1.395(5) . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.385(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.380(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.378(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.362(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
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
O1 H36 O2 1.21(5) 1.21(5) 2.421(4) 174(4) .
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
C8 C7 P1 O1 41.8(3) . . . . ?
C7 C8 P2 O2 -47.7(3) . . . . ?
C7 P1 C12 C13 -93.5(3) . . . . ?
C7 P1 C12 C17 87.7(4) . . . . ?
C7 P1 C18 C19 131.2(3) . . . . ?
C7 P1 C18 C23 -52.7(4) . . . . ?
C8 P2 C24 C25 -163.1(3) . . . . ?
C8 P2 C24 C29 20.5(4) . . . . ?
C8 P2 C30 C31 80.6(3) . . . . ?
C8 P2 C30 C35 -103.9(3) . . . . ?
