#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/57/2005754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005754
loop_
_publ_author_name
'McWhannell, M. A.'
'Rosair, G. M.'
'Welch, A. J.'
'Teixidor, F.'
'Viñas, C.'
_publ_section_title
;
 1-Diphenylphosphino-2-phenyl-1,2-dicarba-closo-dodecaborane(12)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3135
_journal_page_last               3138
_journal_paper_doi               10.1107/S0108270196009109
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H25 B10 P'
_chemical_formula_weight         404.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.218(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.896(2)
_cell_length_b                   10.608(4)
_cell_length_c                   20.173(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      5.56
_cell_volume                     4663.6(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9893
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   '\y scans (SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment
'H atoms riding with C-H 0.93, B-H 1.10\%A, U(H) = 1.2U~eq~(C/B)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_obs          0.0689
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1810
_refine_ls_wR_factor_obs         0.1294
_reflns_number_observed          3636
_reflns_number_total             8127
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1123.cif
_cod_data_source_block           anna2y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0585P)^2^] 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^)+(0.0585P)^2^]
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        4663.7(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
P1 1 0.82304(6) 0.65246(14) 0.22525(7) 0.0436(3) Uani d . P
C1 1 0.8837(2) 0.7729(5) 0.2748(3) 0.0404(11) Uani d . C
C2 1 0.9351(2) 0.7150(5) 0.3594(3) 0.0420(12) Uani d . C
B3 1 0.8835(2) 0.8331(6) 0.3545(3) 0.0438(13) Uani d . B
H3 1 0.8449(2) 0.8194(6) 0.3700(3) 0.053 Uiso calc R H
B4 1 0.8778(3) 0.9326(6) 0.2811(4) 0.052(2) Uani d . B
H4 1 0.8356(3) 0.9857(6) 0.2497(4) 0.062 Uiso calc R H
B5 1 0.9233(3) 0.8674(6) 0.2395(3) 0.053(2) Uani d . B
H5 1 0.9111(3) 0.8782(6) 0.1809(3) 0.063 Uiso calc R H
B6 1 0.9561(3) 0.7263(7) 0.2869(3) 0.0467(14) Uani d . B
H6 1 0.9641(3) 0.6436(7) 0.2590(3) 0.056 Uiso calc R H
B7 1 0.9618(3) 0.8352(7) 0.4201(3) 0.0531(15) Uani d . B
H7 1 0.9742(3) 0.8247(7) 0.4787(3) 0.064 Uiso calc R H
B8 1 0.9269(3) 0.9739(7) 0.3719(4) 0.062(2) Uani d . B
H8 1 0.9165(3) 1.0541(7) 0.3996(4) 0.075 Uiso calc R H
B9 1 0.9522(3) 0.9941(7) 0.3005(4) 0.066(2) Uani d . B
H9 1 0.9588(3) 1.0880(7) 0.2818(4) 0.079 Uiso calc R H
B10 1 1.0004(3) 0.8662(8) 0.3039(4) 0.063(2) Uani d . B
H10 1 1.0386(3) 0.8752(8) 0.2871(4) 0.076 Uiso calc R H
B11 1 1.0071(3) 0.7697(7) 0.3781(3) 0.054(2) Uani d . B
H11 1 1.0493(3) 0.7164(7) 0.4094(3) 0.065 Uiso calc R H
B12 1 1.0032(3) 0.9350(8) 0.3854(4) 0.067(2) Uani d . B
H12 1 1.0428(3) 0.9908(8) 0.4215(4) 0.081 Uiso calc R H
C21 1 0.9255(2) 0.5853(5) 0.3828(3) 0.0443(12) Uani d . C
C22 1 0.9538(3) 0.4819(6) 0.3688(3) 0.067(2) Uani d . C
H22 1 0.9789(3) 0.4922(6) 0.3441(3) 0.080 Uiso calc R H
C23 1 0.9452(3) 0.3632(7) 0.3909(4) 0.081(2) Uani d . C
H23 1 0.9635(3) 0.2939(7) 0.3797(4) 0.098 Uiso calc R H
C24 1 0.9102(3) 0.3468(7) 0.4291(3) 0.075(2) Uani d . C
H24 1 0.9053(3) 0.2667(7) 0.4447(3) 0.090 Uiso calc R H
C25 1 0.8824(3) 0.4474(6) 0.4444(3) 0.072(2) Uani d . C
H25 1 0.8581(3) 0.4360(6) 0.4700(3) 0.086 Uiso calc R H
C26 1 0.8902(3) 0.5678(6) 0.4216(3) 0.0586(15) Uani d . C
H26 1 0.8715(3) 0.6366(6) 0.4327(3) 0.070 Uiso calc R H
C31 1 0.7567(2) 0.7094(5) 0.2406(3) 0.0473(12) Uani d . C
C32 1 0.7342(2) 0.6259(6) 0.2761(3) 0.062(2) Uani d . C
H32 1 0.7513(2) 0.5459(6) 0.2879(3) 0.074 Uiso calc R H
C33 1 0.6861(3) 0.6602(8) 0.2944(3) 0.075(2) Uani d . C
H33 1 0.6705(3) 0.6024(8) 0.3170(3) 0.090 Uiso calc R H
C34 1 0.6623(3) 0.7769(8) 0.2793(3) 0.077(2) Uani d . C
H34 1 0.6310(3) 0.8000(8) 0.2931(3) 0.092 Uiso calc R H
C35 1 0.6838(2) 0.8634(7) 0.2435(3) 0.069(2) Uani d . C
H35 1 0.6667(2) 0.9437(7) 0.2331(3) 0.082 Uiso calc R H
C36 1 0.7308(2) 0.8294(6) 0.2234(3) 0.0583(14) Uani d . C
H36 1 0.7449(2) 0.8863(6) 0.1987(3) 0.070 Uiso calc R H
C41 1 0.8042(2) 0.6847(5) 0.1291(3) 0.0451(12) Uani d . C
C42 1 0.7463(2) 0.7164(6) 0.0794(3) 0.0560(14) Uani d . C
H42 1 0.7159(2) 0.7351(6) 0.0955(3) 0.067 Uiso calc R H
C43 1 0.7329(3) 0.7207(6) 0.0056(3) 0.066(2) Uani d . C
H43 1 0.6934(3) 0.7420(6) -0.0271(3) 0.079 Uiso calc R H
C44 1 0.7764(3) 0.6944(6) -0.0196(3) 0.064(2) Uani d . C
H44 1 0.7672(3) 0.6986(6) -0.0691(3) 0.077 Uiso calc R H
C45 1 0.8344(3) 0.6614(7) 0.0294(3) 0.072(2) Uani d . C
H45 1 0.8648(3) 0.6442(7) 0.0130(3) 0.087 Uiso calc R H
C46 1 0.8478(2) 0.6537(7) 0.1021(3) 0.064(2) Uani d . C
H46 1 0.8866(2) 0.6273(7) 0.1341(3) 0.076 Uiso calc R H
P1' 1 0.66505(5) 0.33925(13) 0.38240(6) 0.0393(3) Uani d . P
C1' 1 0.6125(2) 0.2099(4) 0.3839(2) 0.0352(10) Uani d . C
C2' 1 0.5590(2) 0.2613(4) 0.4153(2) 0.0358(11) Uani d . C
B3' 1 0.6168(2) 0.1571(6) 0.4664(3) 0.0402(12) Uani d . B
H3' 1 0.6550(2) 0.1824(6) 0.5181(3) 0.048 Uiso calc R H
B4' 1 0.6275(3) 0.0529(6) 0.4043(3) 0.0450(14) Uani d . B
H4' 1 0.6720(3) 0.0085(6) 0.4154(3) 0.054 Uiso calc R H
B5' 1 0.5781(3) 0.1005(6) 0.3162(3) 0.0450(14) Uani d . B
H5' 1 0.5907(3) 0.0868(6) 0.2700(3) 0.054 Uiso calc R H
B6' 1 0.5375(2) 0.2366(6) 0.3236(3) 0.0405(13) Uani d . B
H6' 1 0.5246(2) 0.3128(6) 0.2831(3) 0.049 Uiso calc R H
B7' 1 0.5403(2) 0.1422(6) 0.4582(3) 0.0431(13) Uani d . B
H7' 1 0.5285(2) 0.1561(6) 0.5049(3) 0.052 Uiso calc R H
B8' 1 0.5816(3) 0.0087(6) 0.4513(3) 0.052(2) Uani d . B
H8' 1 0.5963(3) -0.0650(6) 0.4933(3) 0.062 Uiso calc R H
B9' 1 0.5567(3) -0.0256(6) 0.3570(3) 0.053(2) Uani d . B
H9' 1 0.5550(3) -0.1229(6) 0.3374(3) 0.063 Uiso calc R H
B10' 1 0.5011(3) 0.0863(6) 0.3064(3) 0.052(2) Uani d . B
H10' 1 0.4635(3) 0.0633(6) 0.2539(3) 0.062 Uiso calc R H
B11' 1 0.4901(2) 0.1911(6) 0.3689(3) 0.0452(14) Uani d . B
H11' 1 0.4456(2) 0.2366(6) 0.3571(3) 0.054 Uiso calc R H
B12' 1 0.5031(3) 0.0287(6) 0.3896(4) 0.055(2) Uani d . B
H12' 1 0.4667(3) -0.0328(6) 0.3914(4) 0.065 Uiso calc R H
C21' 1 0.5625(2) 0.3949(5) 0.4412(3) 0.0400(11) Uani d . C
C22' 1 0.5983(3) 0.4271(6) 0.5123(3) 0.063(2) Uani d . C
H22' 1 0.6220(3) 0.3662(6) 0.5449(3) 0.075 Uiso calc R H
C23' 1 0.5988(3) 0.5509(7) 0.5352(4) 0.084(2) Uani d . C
H23' 1 0.6221(3) 0.5714(7) 0.5836(4) 0.101 Uiso calc R H
C24' 1 0.5663(4) 0.6414(7) 0.4886(5) 0.085(2) Uani d . C
H24' 1 0.5685(4) 0.7244(7) 0.5043(5) 0.102 Uiso calc R H
C25' 1 0.5295(4) 0.6105(7) 0.4174(5) 0.090(2) Uani d . C
H25' 1 0.5062(4) 0.6722(7) 0.3852(5) 0.108 Uiso calc R H
C26' 1 0.5277(3) 0.4876(6) 0.3944(3) 0.068(2) Uani d . C
H26' 1 0.5026(3) 0.4667(6) 0.3465(3) 0.082 Uiso calc R H
C31' 1 0.7327(2) 0.3216(5) 0.4682(3) 0.0449(12) Uani d . C
C32' 1 0.7680(2) 0.2141(6) 0.4961(3) 0.0602(15) Uani d . C
H32' 1 0.7588(2) 0.1393(6) 0.4697(3) 0.072 Uiso calc R H
C33' 1 0.8173(3) 0.2198(8) 0.5640(3) 0.074(2) Uani d . C
H33' 1 0.8408(3) 0.1481(8) 0.5831(3) 0.089 Uiso calc R H
C34' 1 0.8316(3) 0.3302(9) 0.6030(3) 0.083(2) Uani d . C
H34' 1 0.8647(3) 0.3328(9) 0.6482(3) 0.100 Uiso calc R H
C35' 1 0.7975(3) 0.4360(8) 0.5756(3) 0.078(2) Uani d . C
H35' 1 0.8073(3) 0.5107(8) 0.6019(3) 0.093 Uiso calc R H
C36' 1 0.7486(3) 0.4320(6) 0.5091(3) 0.060(2) Uani d . C
H36' 1 0.7255(3) 0.5046(6) 0.4910(3) 0.072 Uiso calc R H
C41' 1 0.6882(2) 0.2889(5) 0.3101(3) 0.0431(11) Uani d . C
C42' 1 0.7443(3) 0.2397(7) 0.3212(3) 0.070(2) Uani d . C
H42' 1 0.7720(3) 0.2167(7) 0.3676(3) 0.084 Uiso calc R H
C43' 1 0.7594(3) 0.2247(8) 0.2610(4) 0.092(2) Uani d . C
H43' 1 0.7980(3) 0.1938(8) 0.2684(4) 0.111 Uiso calc R H
C44' 1 0.7196(3) 0.2539(8) 0.1933(3) 0.087(2) Uani d . C
H44' 1 0.7300(3) 0.2405(8) 0.1542(3) 0.104 Uiso calc R H
C45' 1 0.6638(3) 0.3034(8) 0.1823(3) 0.083(2) Uani d . C
H45' 1 0.6360(3) 0.3239(8) 0.1355(3) 0.100 Uiso calc R H
C46' 1 0.6485(2) 0.3231(6) 0.2407(3) 0.063(2) Uani d . C
H46' 1 0.6110(2) 0.3598(6) 0.2330(3) 0.075 Uiso calc R H
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_publ_flag
C41 P1 C31 105.2(2) y
C31 P1 C1 102.6(2) y
C41 P1 C1 103.6(2) y
B4 C1 B6 112.6(4) ?
B4 C1 B5 62.0(3) ?
B6 C1 B5 62.2(3) ?
B4 C1 B3 62.2(4) ?
B6 C1 B3 111.1(4) ?
B5 C1 B3 112.4(4) ?
B4 C1 C2 108.7(4) ?
B6 C1 C2 59.9(3) ?
B5 C1 C2 108.8(4) ?
B3 C1 C2 59.6(3) ?
B4 C1 P1 130.0(4) y
B6 C1 P1 113.1(4) y
B5 C1 P1 127.6(3) y
B3 C1 P1 116.6(3) y
C2 C1 P1 111.0(3) y
C21 C2 B7 121.4(4) ?
C21 C2 B11 120.8(4) ?
B7 C2 B11 62.6(3) ?
C21 C2 B3 118.9(4) ?
B7 C2 B3 63.0(3) ?
B11 C2 B3 113.4(4) ?
C21 C2 B6 117.5(4) ?
B7 C2 B6 113.7(4) ?
B11 C2 B6 63.1(3) ?
B3 C2 B6 110.3(4) ?
C21 C2 C1 119.3(4) ?
B7 C2 C1 110.1(4) ?
B11 C2 C1 109.6(4) ?
B3 C2 C1 59.6(3) ?
B6 C2 C1 59.0(3) ?
C2 B3 C1 60.9(3) ?
C2 B3 B8 104.8(4) ?
C1 B3 B8 105.8(4) ?
C2 B3 B4 106.7(4) ?
C1 B3 B4 58.3(3) ?
B8 B3 B4 60.2(4) ?
C2 B3 B7 57.6(3) ?
C1 B3 B7 106.9(4) ?
B8 B3 B7 59.6(4) ?
B4 B3 B7 108.0(4) ?
C1 B4 B5 59.3(3) ?
C1 B4 B3 59.6(3) ?
B5 B4 B3 108.2(4) ?
C1 B4 B8 106.3(5) ?
B5 B4 B8 108.2(5) ?
B3 B4 B8 59.7(4) ?
C1 B4 B9 105.9(5) ?
B5 B4 B9 59.6(4) ?
B3 B4 B9 107.8(5) ?
B8 B4 B9 60.4(4) ?
C1 B5 B9 106.2(4) ?
C1 B5 B4 58.7(3) ?
B9 B5 B4 60.6(4) ?
C1 B5 B10 106.0(4) ?
B9 B5 B10 60.0(4) ?
B4 B5 B10 108.3(5) ?
C1 B5 B6 58.8(3) ?
B9 B5 B6 107.9(4) ?
B4 B5 B6 107.2(4) ?
B10 B5 B6 60.0(4) ?
C1 B6 C2 61.1(3) ?
C1 B6 B10 105.9(5) ?
C2 B6 B10 104.5(4) ?
C1 B6 B5 59.0(3) ?
C2 B6 B5 107.2(4) ?
B10 B6 B5 59.7(4) ?
C1 B6 B11 107.0(4) ?
C2 B6 B11 57.6(3) ?
B10 B6 B11 59.2(4) ?
B5 B6 B11 107.4(5) ?
C2 B7 B11 58.8(3) ?
C2 B7 B8 105.9(4) ?
B11 B7 B8 107.9(5) ?
C2 B7 B12 105.6(5) ?
B11 B7 B12 59.8(4) ?
B8 B7 B12 60.2(4) ?
C2 B7 B3 59.3(3) ?
B11 B7 B3 107.4(4) ?
B8 B7 B3 59.4(4) ?
B12 B7 B3 107.3(5) ?
B3 B8 B7 60.9(4) ?
B3 B8 B4 60.1(4) ?
B7 B8 B4 108.9(5) ?
B3 B8 B12 108.3(5) ?
B7 B8 B12 60.0(4) ?
B4 B8 B12 107.6(5) ?
B3 B8 B9 107.7(5) ?
B7 B8 B9 107.6(5) ?
B4 B8 B9 59.8(4) ?
B12 B8 B9 59.1(4) ?
B12 B9 B5 109.0(5) ?
B12 B9 B10 60.5(4) ?
B5 B9 B10 60.2(4) ?
B12 B9 B4 108.3(5) ?
B5 B9 B4 59.8(4) ?
B10 B9 B4 107.7(5) ?
B12 B9 B8 60.1(4) ?
B5 B9 B8 107.9(5) ?
B10 B9 B8 108.0(5) ?
B4 B9 B8 59.8(4) ?
B9 B10 B11 108.0(5) ?
B9 B10 B5 59.8(4) ?
B11 B10 B5 109.4(4) ?
B9 B10 B6 107.9(4) ?
B11 B10 B6 61.2(4) ?
B5 B10 B6 60.2(4) ?
B9 B10 B12 59.7(4) ?
B11 B10 B12 59.8(4) ?
B5 B10 B12 108.0(5) ?
B6 B10 B12 108.4(5) ?
C2 B11 B10 106.1(4) ?
C2 B11 B12 105.9(5) ?
B10 B11 B12 60.4(4) ?
C2 B11 B7 58.6(3) ?
B10 B11 B7 108.6(5) ?
B12 B11 B7 60.4(4) ?
C2 B11 B6 59.2(3) ?
B10 B11 B6 59.6(4) ?
B12 B11 B6 107.6(5) ?
B7 B11 B6 107.4(4) ?
B9 B12 B11 108.1(5) ?
B9 B12 B10 59.9(4) ?
B11 B12 B10 59.8(4) ?
B9 B12 B7 108.6(5) ?
B11 B12 B7 59.9(4) ?
B10 B12 B7 107.7(5) ?
B9 B12 B8 60.7(4) ?
B11 B12 B8 107.7(5) ?
B10 B12 B8 107.9(5) ?
B7 B12 B8 59.8(4) ?
C22 C21 C26 118.4(5) ?
C22 C21 C2 120.9(5) ?
C26 C21 C2 120.6(5) ?
C21 C22 C23 120.6(6) ?
C24 C23 C22 120.5(6) ?
C25 C24 C23 120.0(6) ?
C24 C25 C26 120.1(6) ?
C21 C26 C25 120.3(6) ?
C32 C31 C36 119.1(5) ?
C32 C31 P1 115.1(4) ?
C36 C31 P1 125.7(4) ?
C31 C32 C33 120.7(6) ?
C34 C33 C32 120.0(6) ?
C33 C34 C35 120.8(6) ?
C34 C35 C36 119.7(7) ?
C35 C36 C31 119.6(6) ?
C42 C41 C46 117.5(5) ?
C42 C41 P1 123.5(4) ?
C46 C41 P1 118.0(4) ?
C41 C42 C43 120.7(5) ?
C44 C43 C42 121.2(5) ?
C43 C44 C45 118.8(5) ?
C46 C45 C44 120.6(5) ?
C45 C46 C41 121.3(5) ?
C31' P1' C41' 106.5(2) y
C31' P1' C1' 104.4(2) y
C41' P1' C1' 102.8(2) y
B4' C1' B3' 61.9(3) ?
B4' C1' B5' 61.4(3) ?
B3' C1' B5' 111.6(4) ?
B4' C1' B6' 112.4(4) ?
B3' C1' B6' 111.6(4) ?
B5' C1' B6' 62.1(3) ?
B4' C1' C2' 109.3(4) ?
B3' C1' C2' 60.5(3) ?
B5' C1' C2' 108.6(3) ?
B6' C1' C2' 59.8(3) ?
B4' C1' P1' 129.9(3) y
B3' C1' P1' 118.7(3) y
B5' C1' P1' 126.0(3) y
B6' C1' P1' 112.2(3) y
C2' C1' P1' 112.1(3) y
C21' C2' B7' 121.1(4) ?
C21' C2' B11' 120.6(4) ?
B7' C2' B11' 63.5(3) ?
C21' C2' B6' 117.8(4) ?
B7' C2' B6' 114.2(4) ?
B11' C2' B6' 63.0(3) ?
C21' C2' C1' 118.7(4) ?
B7' C2' C1' 110.0(4) ?
B11' C2' C1' 110.8(3) ?
B6' C2' C1' 59.9(3) ?
C21' C2' B3' 118.5(4) ?
B7' C2' B3' 62.3(3) ?
B11' C2' B3' 113.8(4) ?
B6' C2' B3' 110.7(4) ?
C1' C2' B3' 59.4(3) ?
C1' B3' C2' 60.1(3) ?
C1' B3' B8' 106.8(4) ?
C2' B3' B8' 105.0(4) ?
C1' B3' B4' 59.0(3) ?
C2' B3' B4' 106.7(4) ?
B8' B3' B4' 60.8(3) ?
C1' B3' B7' 106.7(3) ?
C2' B3' B7' 57.5(3) ?
B8' B3' B7' 60.0(3) ?
B4' B3' B7' 108.7(4) ?
C1' B4' B5' 59.4(3) ?
C1' B4' B3' 59.1(3) ?
B5' B4' B3' 107.8(4) ?
C1' B4' B9' 105.6(4) ?
B5' B4' B9' 59.6(3) ?
B3' B4' B9' 107.1(4) ?
C1' B4' B8' 105.7(4) ?
B5' B4' B8' 108.0(4) ?
B3' B4' B8' 59.2(3) ?
B9' B4' B8' 60.2(3) ?
C1' B5' B9' 106.2(4) ?
C1' B5' B4' 59.2(3) ?
B9' B5' B4' 60.7(3) ?
C1' B5' B10' 106.4(4) ?
B9' B5' B10' 59.9(3) ?
B4' B5' B10' 108.9(4) ?
C1' B5' B6' 59.1(3) ?
B9' B5' B6' 107.8(4) ?
B4' B5' B6' 108.2(4) ?
B10' B5' B6' 60.2(3) ?
C2' B6' C1' 60.2(3) ?
C2' B6' B5' 106.3(4) ?
C1' B6' B5' 58.8(3) ?
C2' B6' B10' 104.6(4) ?
C1' B6' B10' 105.8(4) ?
B5' B6' B10' 59.8(3) ?
C2' B6' B11' 57.7(3) ?
C1' B6' B11' 106.8(4) ?
B5' B6' B11' 107.8(4) ?
B10' B6' B11' 59.8(3) ?
C2' B7' B8' 106.6(4) ?
C2' B7' B12' 105.2(4) ?
B8' B7' B12' 60.7(4) ?
C2' B7' B3' 60.2(3) ?
B8' B7' B3' 59.4(3) ?
B12' B7' B3' 107.5(4) ?
C2' B7' B11' 58.4(3) ?
B8' B7' B11' 108.7(4) ?
B12' B7' B11' 59.7(3) ?
B3' B7' B11' 108.0(4) ?
B3' B8' B7' 60.6(3) ?
B3' B8' B4' 60.0(3) ?
B7' B8' B4' 108.5(4) ?
B3' B8' B9' 107.2(4) ?
B7' B8' B9' 107.2(4) ?
B4' B8' B9' 59.6(3) ?
B3' B8' B12' 107.9(4) ?
B7' B8' B12' 59.9(3) ?
B4' B8' B12' 107.3(4) ?
B9' B8' B12' 59.1(4) ?
B5' B9' B12' 108.8(4) ?
B5' B9' B10' 60.6(4) ?
B12' B9' B10' 60.3(4) ?
B5' B9' B4' 59.7(3) ?
B12' B9' B4' 108.9(4) ?
B10' B9' B4' 108.7(4) ?
B5' B9' B8' 108.1(4) ?
B12' B9' B8' 60.6(4) ?
B10' B9' B8' 108.8(4) ?
B4' B9' B8' 60.2(3) ?
B9' B10' B12' 59.8(4) ?
B9' B10' B5' 59.4(3) ?
B12' B10' B5' 107.5(4) ?
B9' B10' B11' 107.9(4) ?
B12' B10' B11' 59.9(3) ?
B5' B10' B11' 108.4(4) ?
B9' B10' B6' 107.4(4) ?
B12' B10' B6' 107.7(4) ?
B5' B10' B6' 60.1(3) ?
B11' B10' B6' 60.3(3) ?
C2' B11' B12' 105.0(4) ?
C2' B11' B10' 105.8(4) ?
B12' B11' B10' 59.8(4) ?
C2' B11' B7' 58.1(3) ?
B12' B11' B7' 59.8(3) ?
B10' B11' B7' 107.4(4) ?
C2' B11' B6' 59.2(3) ?
B12' B11' B6' 107.2(4) ?
B10' B11' B6' 59.9(3) ?
B7' B11' B6' 106.8(4) ?
B9' B12' B10' 59.9(4) ?
B9' B12' B11' 108.3(4) ?
B10' B12' B11' 60.4(4) ?
B9' B12' B7' 107.8(4) ?
B10' B12' B7' 108.4(4) ?
B11' B12' B7' 60.4(3) ?
B9' B12' B8' 60.3(4) ?
B10' B12' B8' 108.3(4) ?
B11' B12' B8' 108.2(4) ?
B7' B12' B8' 59.4(4) ?
C22' C21' C26' 118.5(5) ?
C22' C21' C2' 121.2(5) ?
C26' C21' C2' 120.2(5) ?
C21' C22' C23' 119.8(6) ?
C24' C23' C22' 121.2(7) ?
C23' C24' C25' 119.7(6) ?
C26' C25' C24' 119.6(7) ?
C25' C26' C21' 121.1(7) ?
C32' C31' C36' 118.4(5) ?
C32' C31' P1' 128.4(4) ?
C36' C31' P1' 113.2(4) ?
C31' C32' C33' 119.3(6) ?
C34' C33' C32' 120.7(7) ?
C35' C34' C33' 120.1(6) ?
C34' C35' C36' 120.0(7) ?
C35' C36' C31' 121.4(6) ?
C42' C41' C46' 119.0(5) ?
C42' C41' P1' 125.1(4) ?
C46' C41' P1' 115.1(4) ?
C41' C42' C43' 118.8(6) ?
C44' C43' C42' 121.7(6) ?
C43' C44' C45' 119.4(6) ?
C44' C45' C46' 120.1(6) ?
C41' C46' C45' 120.9(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 1.883(5) y
P1 C31 1.837(5) y
P1 C41 1.835(5) y
C1 B3 1.733(7) y
C1 B4 1.709(8) y
C1 B5 1.720(7) y
C1 B6 1.717(7) y
C1 C2 1.755(6) y
C2 C21 1.503(7) y
C2 B3 1.732(7) y
C2 B6 1.735(7) y
C2 B7 1.700(8) y
C2 B11 1.705(7) y
B3 B4 1.777(8) y
B3 B7 1.794(8) y
B3 B8 1.768(9) y
B4 B5 1.765(9) y
B4 B8 1.778(10) y
B4 B9 1.779(9) y
B5 B6 1.776(9) y
B5 B9 1.761(10) y
B5 B10 1.767(8) y
B6 B10 1.772(10) y
B6 B11 1.801(9) y
B7 B8 1.772(10) y
B7 B11 1.768(9) y
B7 B12 1.777(10) y
B8 B9 1.789(10) y
B8 B12 1.779(10) y
B9 B10 1.764(11) y
B9 B12 1.760(10) y
B10 B11 1.765(9) y
B10 B12 1.775(11) y
B11 B12 1.766(10) y
C21 C22 1.377(8) ?
C21 C26 1.380(7) ?
C22 C23 1.379(9) ?
C23 C24 1.360(9) ?
C24 C25 1.358(9) ?
C25 C26 1.396(8) ?
C31 C32 1.380(7) ?
C31 C36 1.396(8) ?
C32 C33 1.390(8) ?
C33 C34 1.344(10) ?
C34 C35 1.390(10) ?
C35 C36 1.390(7) ?
C41 C42 1.376(7) ?
C41 C46 1.398(7) ?
C42 C43 1.389(7) ?
C43 C44 1.362(8) ?
C44 C45 1.377(8) ?
C45 C46 1.369(7) ?
P1' C1' 1.869(5) y
P1' C31' 1.829(5) y
P1' C41' 1.838(5) y
C1' B3' 1.719(7) y
C1' B5' 1.722(7) y
C1' B4' 1.717(7) y
C1' B6' 1.727(7) y
C1' C2' 1.732(6) y
C2' C21' 1.500(7) y
C2' B3' 1.739(7) y
C2' B6' 1.725(6) y
C2' B7' 1.692(7) y
C2' B11' 1.698(7) y
B3' B4' 1.766(8) y
B3' B7' 1.775(7) y
B3' B8' 1.753(8) y
B4' B5' 1.755(8) y
B4' B8' 1.782(8) y
B4' B9' 1.772(8) y
B5' B6' 1.779(8) y
B5' B9' 1.753(9) y
B5' B10' 1.774(8) y
B6' B10' 1.781(9) y
B6' B11' 1.789(8) y
B7' B8' 1.764(9) y
B7' B11' 1.783(7) y
B7' B12' 1.773(9) y
B8' B9' 1.782(9) y
B8' B12' 1.787(9) y
B9' B10' 1.761(9) y
B9' B12' 1.760(9) y
B10' B11' 1.780(8) y
B10' B12' 1.769(9) y
B11' B12' 1.771(9) y
C21' C22' 1.378(7) ?
C21' C26' 1.381(7) ?
C22' C23' 1.390(9) ?
C23' C24' 1.345(10) ?
C24' C25' 1.382(10) ?
C25' C26' 1.378(9) ?
C31' C32' 1.392(8) ?
C31' C36' 1.394(8) ?
C32' C33' 1.395(8) ?
C33' C34' 1.373(10) ?
C34' C35' 1.365(11) ?
C35' C36' 1.371(8) ?
C41' C42' 1.369(7) ?
C41' C46' 1.379(7) ?
C42' C43' 1.410(8) ?
C43' C44' 1.342(9) ?
C44' C45' 1.365(9) ?
C45' C46' 1.385(8) ?
