#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:09:42 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122929.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_7122929
loop_
_publ_author_name
'Hey-Hawkins, Evamarie'
'Coburger, Peter'
'Gruetzmacher, Hansjoerg'
_publ_section_title
;
 Molecular Doping: Accessing the First Carborane-substituted
 1,2,3-Triphospholanide via Insertion of P− into a P−P bond
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00205G
_journal_year                    2019
_chemical_formula_sum            'C27.5 H64 B20 P7'
_chemical_formula_weight         827.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-02 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.8340(10)
_cell_angle_beta                 104.4460(10)
_cell_angle_gamma                93.6900(10)
_cell_formula_units_Z            4
_cell_length_a                   15.4923(3)
_cell_length_b                   17.3312(3)
_cell_length_c                   18.8760(3)
_cell_measurement_reflns_used    33764
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.6510
_cell_measurement_theta_min      2.6290
_cell_volume                     4673.80(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            141264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         23181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+2.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18714
_reflns_number_total             23181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc00205g2.cif
_cod_data_source_block           Carb2tBu4P7Ph
_cod_original_cell_volume        4673.79(15)
_cod_original_formula_sum        'C27.50 H64 B20 P7'
_cod_database_code               7122929
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33893(11) 0.83276(10) 0.36785(9) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.40674(12) 0.78206(11) 0.33710(11) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.3751 0.7382 0.2926 0.041 Uiso 1 1 calc R U . . .
H2B H 0.4398 0.7607 0.3759 0.041 Uiso 1 1 calc R U . . .
H2C H 0.4477 0.8156 0.3235 0.041 Uiso 1 1 calc R U . . .
C3 C 0.64126(11) 0.91217(11) 0.09969(10) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.14442(10) 0.44579(9) 0.25209(9) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.19771(10) 0.93411(9) 0.31500(9) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.40205(13) 1.11448(11) 0.20062(12) 0.0315(4) Uani 1 1 d . . . . .
H6A H 0.3741 1.0842 0.1480 0.047 Uiso 1 1 calc R U . . .
H6B H 0.4490 1.0872 0.2223 0.047 Uiso 1 1 calc R U . . .
H6C H 0.4272 1.1677 0.2034 0.047 Uiso 1 1 calc R U . . .
C7 C -0.32254(11) 0.40753(10) 0.33094(10) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.39065(12) 0.90250(11) 0.43816(10) 0.0268(4) Uani 1 1 d . . . . .
H8A H 0.4311 0.9358 0.4238 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4244 0.8811 0.4766 0.040 Uiso 1 1 calc R U . . .
H8C H 0.3489 0.9345 0.4582 0.040 Uiso 1 1 calc R U . . .
C10 C -0.05915(12) 0.54592(11) 0.08753(10) 0.0275(4) Uani 1 1 d . . . . .
H10A H -0.0938 0.5660 0.0484 0.041 Uiso 1 1 calc R U . . .
H10B H -0.0984 0.5108 0.1012 0.041 Uiso 1 1 calc R U . . .
H10C H -0.0151 0.5163 0.0687 0.041 Uiso 1 1 calc R U . . .
C11 C 0.27436(13) 0.77767(11) 0.38879(11) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.2431 0.7341 0.3439 0.041 Uiso 1 1 calc R U . . .
H11B H 0.2316 0.8085 0.4084 0.041 Uiso 1 1 calc R U . . .
H11C H 0.3080 0.7560 0.4271 0.041 Uiso 1 1 calc R U . . .
C12 C -0.03287(11) 0.65590(10) 0.40023(9) 0.0188(3) Uani 1 1 d . . . . .
C13 C -0.08351(12) 0.66412(11) 0.18596(11) 0.0272(4) Uani 1 1 d . . . . .
H13A H -0.1167 0.6843 0.1463 0.041 Uiso 1 1 calc R U . . .
H13B H -0.0549 0.7087 0.2308 0.041 Uiso 1 1 calc R U . . .
H13C H -0.1239 0.6288 0.1983 0.041 Uiso 1 1 calc R U . . .
C14 C -0.01159(11) 0.61703(10) 0.15806(9) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.32419(11) 0.80751(10) 0.10646(9) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.68626(12) 0.98598(11) 0.34601(10) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.71569(15) 1.07702(12) 0.38762(11) 0.0388(5) Uani 1 1 d . . . . .
H19A H 0.7471 1.1006 0.3590 0.058 Uiso 1 1 calc R U . . .
H19B H 0.7548 1.0843 0.4379 0.058 Uiso 1 1 calc R U . . .
H19C H 0.6635 1.1030 0.3920 0.058 Uiso 1 1 calc R U . . .
C22 C -0.34444(13) 0.40730(11) 0.16345(10) 0.0286(4) Uani 1 1 d . . . . .
C23 C 0.19512(11) 1.01407(9) 0.28057(10) 0.0187(3) Uani 1 1 d . . . . .
C25 C 0.02194(12) 0.33635(10) 0.29814(11) 0.0260(4) Uani 1 1 d . . . . .
C27 C -0.35773(15) 0.31519(12) 0.12445(12) 0.0425(5) Uani 1 1 d . . . . .
H27A H -0.3916 0.3032 0.0717 0.064 Uiso 1 1 calc R U . . .
H27B H -0.3898 0.2879 0.1502 0.064 Uiso 1 1 calc R U . . .
H27C H -0.3001 0.2971 0.1271 0.064 Uiso 1 1 calc R U . . .
C28 C 0.54426(15) 0.66711(12) 0.09013(13) 0.0395(5) Uani 1 1 d . . . . .
H28A H 0.4914 0.6656 0.0500 0.059 Uiso 1 1 calc R U . . .
H28B H 0.5307 0.6821 0.1386 0.059 Uiso 1 1 calc R U . . .
H28C H 0.5635 0.6146 0.0812 0.059 Uiso 1 1 calc R U . . .
C32 C 0.10004(14) 0.29437(12) 0.33106(13) 0.0363(5) Uani 1 1 d . . . . .
H32A H 0.0771 0.2405 0.3284 0.055 Uiso 1 1 calc R U . . .
H32B H 0.1288 0.3247 0.3835 0.055 Uiso 1 1 calc R U . . .
H32C H 0.1429 0.2917 0.3018 0.055 Uiso 1 1 calc R U . . .
C34 C 0.37854(13) 1.15987(11) 0.33058(12) 0.0331(4) Uani 1 1 d . . . . .
H34A H 0.4195 1.1254 0.3482 0.050 Uiso 1 1 calc R U . . .
H34B H 0.3346 1.1667 0.3590 0.050 Uiso 1 1 calc R U . . .
H34C H 0.4113 1.2117 0.3381 0.050 Uiso 1 1 calc R U . . .
C35 C 0.13554(10) 0.52309(9) 0.21464(9) 0.0167(3) Uani 1 1 d . . . . .
C37 C -0.04301(13) 0.34181(12) 0.34838(13) 0.0349(5) Uani 1 1 d . . . . .
H37A H -0.0948 0.3642 0.3271 0.052 Uiso 1 1 calc R U . . .
H37B H -0.0131 0.3760 0.3993 0.052 Uiso 1 1 calc R U . . .
H37C H -0.0616 0.2886 0.3502 0.052 Uiso 1 1 calc R U . . .
C38 C -0.07185(11) 0.71927(10) 0.37896(10) 0.0226(3) Uani 1 1 d . . . . .
H38 H -0.1233 0.7080 0.3378 0.027 Uiso 1 1 calc R U . . .
C41 C 0.33138(12) 0.73146(10) 0.11622(10) 0.0240(4) Uani 1 1 d . . . . .
H41 H 0.3791 0.7245 0.1539 0.029 Uiso 1 1 calc R U . . .
C42 C -0.32100(11) 0.48724(10) 0.40750(10) 0.0205(3) Uani 1 1 d . . . . .
C45 C 0.66209(11) 0.99121(11) 0.18112(10) 0.0234(4) Uani 1 1 d . . . . .
C48 C 0.26731(14) 0.66587(11) 0.06967(11) 0.0315(4) Uani 1 1 d . . . . .
H48 H 0.2729 0.6148 0.0757 0.038 Uiso 1 1 calc R U . . .
C49 C 0.62972(12) 0.95055(11) 0.38878(10) 0.0273(4) Uani 1 1 d . . . . .
H49A H 0.5772 0.9771 0.3890 0.041 Uiso 1 1 calc R U . . .
H49B H 0.6649 0.9588 0.4406 0.041 Uiso 1 1 calc R U . . .
H49C H 0.6117 0.8936 0.3636 0.041 Uiso 1 1 calc R U . . .
C53 C 0.05143(13) 0.67521(11) 0.13886(11) 0.0273(4) Uani 1 1 d . . . . .
H53A H 0.0973 0.6471 0.1216 0.041 Uiso 1 1 calc R U . . .
H53B H 0.0790 0.7200 0.1838 0.041 Uiso 1 1 calc R U . . .
H53C H 0.0175 0.6950 0.0992 0.041 Uiso 1 1 calc R U . . .
C54 C 0.33120(12) 1.12149(10) 0.24572(11) 0.0257(4) Uani 1 1 d . . . . .
C58 C 0.04242(13) 0.81645(11) 0.47876(11) 0.0314(4) Uani 1 1 d . . . . .
H58 H 0.0669 0.8701 0.5055 0.038 Uiso 1 1 calc R U . . .
C59 C 0.61928(14) 0.72929(13) 0.09104(14) 0.0411(5) Uani 1 1 d . . . . .
C62 C 0.26278(14) 1.17306(12) 0.21476(14) 0.0389(5) Uani 1 1 d . . . . .
H62A H 0.2373 1.1489 0.1605 0.058 Uiso 1 1 calc R U . . .
H62B H 0.2925 1.2268 0.2245 0.058 Uiso 1 1 calc R U . . .
H62C H 0.2158 1.1757 0.2399 0.058 Uiso 1 1 calc R U . . .
C76 C 0.25201(12) 0.81693(11) 0.04992(10) 0.0257(4) Uani 1 1 d . . . . .
H76 H 0.2471 0.8675 0.0425 0.031 Uiso 1 1 calc R U . . .
C82 C -0.28034(14) 0.73585(11) 0.40474(14) 0.0383(5) Uani 1 1 d . . . . .
H82A H -0.2725 0.7224 0.3541 0.057 Uiso 1 1 calc R U . . .
H82B H -0.2225 0.7470 0.4419 0.057 Uiso 1 1 calc R U . . .
H82C H -0.3105 0.7828 0.4133 0.057 Uiso 1 1 calc R U . . .
C88 C -0.43482(13) 0.43870(13) 0.15756(11) 0.0355(5) Uani 1 1 d . . . . .
H88A H -0.4648 0.4321 0.1048 0.053 Uiso 1 1 calc R U . . .
H88B H -0.4252 0.4951 0.1862 0.053 Uiso 1 1 calc R U . . .
H88C H -0.4714 0.4087 0.1780 0.053 Uiso 1 1 calc R U . . .
C89 C -0.03477(12) 0.79884(11) 0.41854(11) 0.0289(4) Uani 1 1 d . . . . .
H89 H -0.0621 0.8407 0.4045 0.035 Uiso 1 1 calc R U . . .
C91 C -0.33688(12) 0.66462(11) 0.41256(12) 0.0302(4) Uani 1 1 d . . . . .
C92 C 0.08333(13) 0.75421(11) 0.49920(11) 0.0322(4) Uani 1 1 d . . . . .
H92 H 0.1362 0.7660 0.5390 0.039 Uiso 1 1 calc R U . . .
C96 C 0.18723(13) 0.75112(12) 0.00448(11) 0.0333(4) Uani 1 1 d . . . . .
H96 H 0.1385 0.7579 -0.0326 0.040 Uiso 1 1 calc R U . . .
C107 C -0.02854(13) 0.28940(11) 0.21559(12) 0.0352(5) Uani 1 1 d . . . . .
H10D H -0.0769 0.3172 0.1972 0.053 Uiso 1 1 calc R U . . .
H10E H -0.0526 0.2361 0.2134 0.053 Uiso 1 1 calc R U . . .
H10F H 0.0120 0.2853 0.1841 0.053 Uiso 1 1 calc R U . . .
C112 C -0.29106(15) 0.44887(13) 0.12198(11) 0.0378(5) Uani 1 1 d . . . . .
H11D H -0.3218 0.4328 0.0682 0.057 Uiso 1 1 calc R U . . .
H11E H -0.2320 0.4331 0.1292 0.057 Uiso 1 1 calc R U . . .
H11F H -0.2861 0.5066 0.1427 0.057 Uiso 1 1 calc R U . . .
C114 C 0.04576(12) 0.67402(11) 0.46059(10) 0.0264(4) Uani 1 1 d . . . . .
H114 H 0.0731 0.6324 0.4751 0.032 Uiso 1 1 calc R U . . .
C115 C -0.42331(14) 0.64060(13) 0.34811(15) 0.0496(6) Uani 1 1 d . . . . .
H11G H -0.4103 0.6151 0.3007 0.074 Uiso 1 1 calc R U . . .
H11H H -0.4507 0.6880 0.3444 0.074 Uiso 1 1 calc R U . . .
H11I H -0.4638 0.6034 0.3583 0.074 Uiso 1 1 calc R U . . .
C128 C 0.69892(18) 0.73663(16) 0.1598(2) 0.0806(11) Uani 1 1 d . . . . .
H12A H 0.7143 0.6837 0.1593 0.121 Uiso 1 1 calc R U . . .
H12B H 0.6832 0.7610 0.2062 0.121 Uiso 1 1 calc R U . . .
H12C H 0.7495 0.7698 0.1573 0.121 Uiso 1 1 calc R U . . .
C139 C 0.19547(13) 0.67594(12) 0.01456(11) 0.0346(5) Uani 1 1 d . . . . .
H139 H 0.1524 0.6318 -0.0159 0.042 Uiso 1 1 calc R U . . .
C148 C -0.35569(17) 0.69202(14) 0.49118(15) 0.0525(7) Uani 1 1 d . . . . .
H14A H -0.3903 0.7362 0.4931 0.079 Uiso 1 1 calc R U . . .
H14B H -0.2997 0.7094 0.5307 0.079 Uiso 1 1 calc R U . . .
H14C H -0.3888 0.6476 0.4988 0.079 Uiso 1 1 calc R U . . .
C200 C 0.76820(13) 0.94190(14) 0.34465(11) 0.0372(5) Uani 1 1 d . . . . .
H20A H 0.7489 0.8862 0.3147 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8003 0.9448 0.3961 0.056 Uiso 1 1 calc R U . . .
H20C H 0.8070 0.9670 0.3223 0.056 Uiso 1 1 calc R U . . .
C202 C 0.6441(2) 0.69941(16) 0.0153(2) 0.0864(12) Uani 1 1 d . . . . .
H20D H 0.6566 0.6447 0.0078 0.130 Uiso 1 1 calc R U . . .
H20E H 0.6964 0.7335 0.0171 0.130 Uiso 1 1 calc R U . . .
H20F H 0.5947 0.7014 -0.0263 0.130 Uiso 1 1 calc R U . . .
B1 B -0.30426(14) 0.32291(13) 0.35983(14) 0.0302(5) Uani 1 1 d . . . . .
H1 H -0.2689 0.2749 0.3334 0.036 Uiso 1 1 calc R U . . .
B4 B 0.73313(15) 1.00429(16) 0.03496(14) 0.0364(5) Uani 1 1 d . . . . .
H4 H 0.7573 1.0092 -0.0139 0.044 Uiso 1 1 calc R U . . .
B9 B 0.10244(13) 0.42526(11) 0.15413(11) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.0322 0.3997 0.1220 0.024 Uiso 1 1 calc R U . . .
B15 B 0.62764(14) 0.94797(14) 0.02182(12) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.5825 0.9157 -0.0353 0.035 Uiso 1 1 calc R U . . .
B18 B 0.23657(13) 1.03022(11) 0.37783(11) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.3077 1.0516 0.4099 0.024 Uiso 1 1 calc R U . . .
B21 B -0.30285(14) 0.45771(14) 0.48879(13) 0.0299(5) Uani 1 1 d . . . . .
H21 H -0.2666 0.4976 0.5463 0.036 Uiso 1 1 calc R U . . .
B24 B 0.05613(13) 0.97812(12) 0.37647(12) 0.0247(4) Uani 1 1 d . . . . .
H24 H 0.0093 0.9665 0.4088 0.030 Uiso 1 1 calc R U . . .
B26 B 0.31742(13) 0.50605(13) 0.25667(13) 0.0270(4) Uani 1 1 d . . . . .
H26 H 0.3871 0.5323 0.2899 0.032 Uiso 1 1 calc R U . . .
B29 B 0.10925(13) 0.93251(12) 0.23715(12) 0.0226(4) Uani 1 1 d . . . . .
H29 H 0.0985 0.8913 0.1790 0.027 Uiso 1 1 calc R U . . .
B31 B -0.24614(13) 0.41902(12) 0.41853(12) 0.0241(4) Uani 1 1 d . . . . .
H31 H -0.1730 0.4342 0.4297 0.029 Uiso 1 1 calc R U . . .
B33 B 0.14658(14) 1.05974(12) 0.41656(13) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.1589 1.1011 0.4749 0.031 Uiso 1 1 calc R U . . .
B36 B 0.80769(15) 0.99795(17) 0.12168(14) 0.0391(6) Uani 1 1 d . . . . .
H36 H 0.8805 0.9986 0.1295 0.047 Uiso 1 1 calc R U . . .
B39 B 0.22578(12) 0.53055(12) 0.29364(11) 0.0215(4) Uani 1 1 d . . . . .
H39 H 0.2348 0.5728 0.3511 0.026 Uiso 1 1 calc R U . . .
B40 B -0.39712(15) 0.38513(16) 0.47312(15) 0.0377(5) Uani 1 1 d . . . . .
H40 H -0.4226 0.3770 0.5204 0.045 Uiso 1 1 calc R U . . .
B43 B 0.28959(14) 0.40433(13) 0.19515(13) 0.0281(4) Uani 1 1 d . . . . .
H43 H 0.3414 0.3645 0.1885 0.034 Uiso 1 1 calc R U . . .
B47 B 0.16468(14) 1.09422(12) 0.34070(13) 0.0254(4) Uani 1 1 d . . . . .
H47 H 0.1890 1.1581 0.3494 0.030 Uiso 1 1 calc R U . . .
B50 B 0.17993(13) 0.36672(12) 0.19403(12) 0.0230(4) Uani 1 1 d . . . . .
H50 H 0.1601 0.3024 0.1870 0.028 Uiso 1 1 calc R U . . .
B52 B 0.16898(13) 0.95833(11) 0.40004(11) 0.0211(4) Uani 1 1 d . . . . .
B56 B 0.25490(13) 0.43152(12) 0.28039(12) 0.0253(4) Uani 1 1 d . . . . .
H56 H 0.2831 0.4092 0.3294 0.030 Uiso 1 1 calc R U . . .
B57 B -0.41379(14) 0.33645(12) 0.31101(14) 0.0303(5) Uani 1 1 d . . . . .
H57 H -0.4496 0.2971 0.2531 0.036 Uiso 1 1 calc R U . . .
B63 B 0.19451(14) 0.40055(12) 0.11648(12) 0.0251(4) Uani 1 1 d . . . . .
H63 H 0.1844 0.3584 0.0588 0.030 Uiso 1 1 calc R U . . .
B64 B 0.23993(13) 0.56447(12) 0.21647(11) 0.0221(4) Uani 1 1 d . . . . .
H64 H 0.2584 0.6291 0.2237 0.027 Uiso 1 1 calc R U . . .
B66 B 0.28030(14) 0.48664(13) 0.15559(13) 0.0272(4) Uani 1 1 d . . . . .
H66 H 0.3262 0.5002 0.1232 0.033 Uiso 1 1 calc R U . . .
B67 B 0.58519(13) 0.99544(12) 0.09922(11) 0.0237(4) Uani 1 1 d . . . . .
H67 H 0.5125 0.9934 0.0929 0.028 Uiso 1 1 calc R U . . .
B77 B 0.09119(12) 0.89784(12) 0.31313(11) 0.0213(4) Uani 1 1 d . . . . .
H77 H 0.0681 0.8336 0.3042 0.026 Uiso 1 1 calc R U . . .
B83 B 0.01938(14) 0.96172(13) 0.27579(13) 0.0281(4) Uani 1 1 d . . . . .
H83 H -0.0512 0.9393 0.2426 0.034 Uiso 1 1 calc R U . . .
B85 B -0.42213(13) 0.44189(12) 0.34051(12) 0.0243(4) Uani 1 1 d . . . . .
H85 H -0.4622 0.4717 0.3017 0.029 Uiso 1 1 calc R U . . .
B86 B -0.39758(15) 0.30182(15) 0.39341(16) 0.0385(6) Uani 1 1 d . . . . .
H86 H -0.4234 0.2396 0.3892 0.046 Uiso 1 1 calc R U . . .
B90 B 0.75540(15) 1.08641(16) 0.12001(14) 0.0376(6) Uani 1 1 d . . . . .
H90 H 0.7941 1.1445 0.1263 0.045 Uiso 1 1 calc R U . . .
B93 B 0.08673(13) 1.03432(13) 0.25381(13) 0.0267(4) Uani 1 1 d . . . . .
H93 H 0.0608 1.0592 0.2062 0.032 Uiso 1 1 calc R U . . .
B97 B 0.72921(14) 0.91278(16) 0.05997(13) 0.0332(5) Uani 1 1 d . . . . .
H97 H 0.7502 0.8579 0.0274 0.040 Uiso 1 1 calc R U . . .
B99 B 0.66338(14) 1.08138(14) 0.15986(13) 0.0303(5) Uani 1 1 d . . . . .
H99 H 0.6417 1.1359 0.1925 0.036 Uiso 1 1 calc R U . . .
B101 B 0.16523(13) 0.49965(11) 0.13061(11) 0.0217(4) Uani 1 1 d . . . . .
H101 H 0.1358 0.5223 0.0822 0.026 Uiso 1 1 calc R U . . .
B108 B 0.05325(14) 1.06177(13) 0.33966(14) 0.0300(5) Uani 1 1 d . . . . .
H108 H 0.0045 1.1044 0.3480 0.036 Uiso 1 1 calc R U . . .
B113 B 0.64357(14) 1.05547(14) 0.05889(12) 0.0303(5) Uani 1 1 d . . . . .
H113 H 0.6093 1.0934 0.0257 0.036 Uiso 1 1 calc R U . . .
B121 B -0.29345(15) 0.35315(15) 0.45975(15) 0.0351(5) Uani 1 1 d . . . . .
H121 H -0.2512 0.3246 0.4986 0.042 Uiso 1 1 calc R U . . .
B122 B 0.76489(14) 1.04604(16) 0.19840(14) 0.0353(5) Uani 1 1 d . . . . .
H122 H 0.8091 1.0778 0.2561 0.042 Uiso 1 1 calc R U . . .
B124 B 0.74847(13) 0.93840(15) 0.16102(13) 0.0314(5) Uani 1 1 d . . . . .
H124 H 0.7810 0.8999 0.1943 0.038 Uiso 1 1 calc R U . . .
B157 B -0.47084(14) 0.37582(13) 0.38104(14) 0.0323(5) Uani 1 1 d . . . . .
H157 H -0.5443 0.3618 0.3685 0.039 Uiso 1 1 calc R U . . .
B160 B -0.41225(13) 0.47149(14) 0.44035(13) 0.0281(4) Uani 1 1 d . . . . .
H160 H -0.4471 0.5202 0.4664 0.034 Uiso 1 1 calc R U . . .
P1 P 0.05451(3) 0.59317(2) 0.24583(2) 0.01603(8) Uani 1 1 d . . . . .
P2 P 0.37331(3) 0.95094(2) 0.27105(2) 0.01611(8) Uani 1 1 d . . . . .
P3 P 0.27301(3) 0.85943(2) 0.28146(2) 0.01633(8) Uani 1 1 d . . . . .
P4 P -0.08248(3) 0.54924(2) 0.36036(2) 0.01681(8) Uani 1 1 d . . . . .
P5 P -0.04069(3) 0.49571(2) 0.25376(2) 0.01674(8) Uani 1 1 d . . . . .
P6 P 0.26946(3) 1.01542(2) 0.21590(2) 0.01859(9) Uani 1 1 d . . . . .
P7 P -0.22624(3) 0.55841(2) 0.30614(2) 0.01740(8) Uani 1 1 d . . . . .
P8 P 0.40395(3) 0.89950(2) 0.15935(2) 0.01645(8) Uani 1 1 d . . . . .
P9 P 0.53424(3) 0.85576(3) 0.20190(2) 0.01859(9) Uani 1 1 d . . . . .
P10 P 0.07096(3) 0.44476(3) 0.31763(2) 0.01853(9) Uani 1 1 d . . . . .
P11 P 0.56047(3) 0.82146(3) 0.08810(3) 0.02328(10) Uani 1 1 d . . . . .
P12 P 0.60225(3) 0.98244(3) 0.25333(2) 0.02011(9) Uani 1 1 d . . . . .
P13 P -0.25743(3) 0.58714(3) 0.41822(2) 0.01988(9) Uani 1 1 d . . . . .
P14 P -0.26274(3) 0.42529(3) 0.26091(2) 0.02006(9) Uani 1 1 d . . . . .
C300 C 0.9433(4) 0.8884(3) -0.0273(3) 0.0503(12) Uani 0.5 1 d . . P A 1
H300 H 0.8826 0.9006 -0.0299 0.060 Uiso 0.5 1 calc R U P A 1
H301 H 0.9484 0.8727 -0.0794 0.060 Uiso 0.5 1 calc R U P A 1
C305 C 1.0079(4) 0.9662(4) 0.0171(4) 0.0381(13) Uani 0.5 1 d . . P A 1
H302 H 1.0025 0.9835 0.0690 0.046 Uiso 0.5 1 calc R U P A 1
H303 H 1.0690 0.9550 0.0200 0.046 Uiso 0.5 1 calc R U P A 1
C321 C 0.95349(19) 0.81903(17) 0.0005(2) 0.0731(9) Uani 0.5 1 d . . P A 1
H312 H 0.9120 0.7733 -0.0350 0.110 Uiso 0.5 1 calc R U P A 1
H313 H 0.9413 0.8307 0.0495 0.110 Uiso 0.5 1 calc R U P A 1
H314 H 1.0139 0.8069 0.0057 0.110 Uiso 0.5 1 calc R U P A 1
C301 C 1.0113(4) 0.8868(3) -0.0136(4) 0.0668(17) Uani 0.5 1 d . . P B 2
H333 H 1.0711 0.8972 0.0217 0.080 Uiso 0.5 1 calc R U P B 2
H334 H 1.0171 0.8685 -0.0654 0.080 Uiso 0.5 1 calc R U P B 2
C304 C 0.9712(4) 0.9626(4) -0.0033(4) 0.0452(16) Uani 0.5 1 d . . P B 2
H444 H 0.9508 0.9719 0.0425 0.054 Uiso 0.5 1 calc R U P B 2
H445 H 0.9183 0.9544 -0.0463 0.054 Uiso 0.5 1 calc R U P B 2
C302 C 0.95349(19) 0.81903(17) 0.0005(2) 0.0731(9) Uani 0.5 1 d . . P B 2
H30A H 0.9817 0.7708 -0.0067 0.110 Uiso 0.5 1 calc R U P B 2
H30B H 0.9485 0.8365 0.0520 0.110 Uiso 0.5 1 calc R U P B 2
H30C H 0.8945 0.8079 -0.0349 0.110 Uiso 0.5 1 calc R U P B 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
C8 C1 C11 110.93(14) . .
C8 C1 C2 108.63(14) . .
C11 C1 C2 108.28(14) . .
C8 C1 P3 117.58(11) . .
C11 C1 P3 107.69(12) . .
C2 C1 P3 103.17(11) . .
C45 C3 B97 110.20(14) . .
C45 C3 B15 109.68(14) . .
B97 C3 B15 62.49(11) . .
C45 C3 B124 60.76(11) . .
B97 C3 B124 62.39(12) . .
B15 C3 B124 113.41(14) . .
C45 C3 B67 60.25(11) . .
B97 C3 B67 112.85(14) . .
B15 C3 B67 61.78(11) . .
B124 C3 B67 112.19(15) . .
C45 C3 P11 118.35(11) . .
B97 C3 P11 126.34(14) . .
B15 C3 P11 116.29(12) . .
B124 C3 P11 125.38(12) . .
B67 C3 P11 110.17(11) . .
C35 C4 B56 110.71(12) . .
C35 C4 B50 110.31(12) . .
B56 C4 B50 62.25(11) . .
C35 C4 B9 60.99(10) . .
B56 C4 B9 113.48(13) . .
B50 C4 B9 62.09(11) . .
C35 C4 B39 61.37(10) . .
B56 C4 B39 61.76(11) . .
B50 C4 B39 112.70(12) . .
B9 C4 B39 113.15(12) . .
C35 C4 P10 113.54(10) . .
B56 C4 P10 119.49(11) . .
B50 C4 P10 130.02(11) . .
B9 C4 P10 123.27(11) . .
B39 C4 P10 108.61(10) . .
C23 C5 B77 110.31(12) . .
C23 C5 B52 110.01(12) . .
B77 C5 B52 62.22(11) . .
C23 C5 B18 60.72(10) . .
B77 C5 B18 113.22(12) . .
B52 C5 B18 62.07(10) . .
C23 C5 B29 61.15(10) . .
B77 C5 B29 61.86(11) . .
B52 C5 B29 112.83(13) . .
B18 C5 B29 112.87(12) . .
C23 C5 P3 115.08(10) . .
B77 C5 P3 118.65(11) . .
B52 C5 P3 129.07(11) . .
B18 C5 P3 124.07(11) . .
B29 C5 P3 108.88(11) . .
C42 C7 B57 110.42(13) . .
C42 C7 B1 109.80(14) . .
B57 C7 B1 62.72(12) . .
C42 C7 B85 60.62(10) . .
B57 C7 B85 62.63(11) . .
B1 C7 B85 113.71(13) . .
C42 C7 B31 60.44(10) . .
B57 C7 B31 113.11(14) . .
B1 C7 B31 61.67(12) . .
B85 C7 B31 112.31(13) . .
C42 C7 P14 118.07(10) . .
B57 C7 P14 126.12(13) . .
B1 C7 P14 116.59(12) . .
B85 C7 P14 124.86(12) . .
B31 C7 P14 110.31(11) . .
C38 C12 C114 118.83(15) . .
C38 C12 P4 124.70(13) . .
C114 C12 P4 116.24(13) . .
C10 C14 C53 111.34(14) . .
C10 C14 C13 108.27(14) . .
C53 C14 C13 108.01(14) . .
C10 C14 P1 117.71(12) . .
C53 C14 P1 107.45(12) . .
C13 C14 P1 103.45(11) . .
C41 C16 C76 119.23(16) . .
C41 C16 P8 126.13(13) . .
C76 C16 P8 114.61(13) . .
C200 C17 C49 108.81(15) . .
C200 C17 C19 110.56(16) . .
C49 C17 C19 108.89(16) . .
C200 C17 P12 120.03(13) . .
C49 C17 P12 103.80(11) . .
C19 C17 P12 104.17(13) . .
C88 C22 C112 108.77(17) . .
C88 C22 C27 110.89(16) . .
C112 C22 C27 108.04(16) . .
C88 C22 P14 119.35(13) . .
C112 C22 P14 103.37(13) . .
C27 C22 P14 105.73(14) . .
C5 C23 B47 110.41(12) . .
C5 C23 B93 110.44(12) . .
B47 C23 B93 62.32(12) . .
C5 C23 B18 60.91(10) . .
B47 C23 B18 62.28(11) . .
B93 C23 B18 113.49(13) . .
C5 C23 B29 60.89(10) . .
B47 C23 B29 112.99(13) . .
B93 C23 B29 61.98(11) . .
B18 C23 B29 112.81(12) . .
C5 C23 P6 114.62(10) . .
B47 C23 P6 128.73(11) . .
B93 C23 P6 119.30(12) . .
B18 C23 P6 123.07(11) . .
B29 C23 P6 109.55(11) . .
C107 C25 C37 109.25(16) . .
C107 C25 C32 111.96(16) . .
C37 C25 C32 107.48(15) . .
C107 C25 P10 117.29(13) . .
C37 C25 P10 104.07(12) . .
C32 C25 P10 106.14(13) . .
C4 C35 B101 110.39(12) . .
C4 C35 B64 110.23(12) . .
B101 C35 B64 62.19(11) . .
C4 C35 B9 60.98(10) . .
B101 C35 B9 62.40(10) . .
B64 C35 B9 113.49(12) . .
C4 C35 B39 60.95(10) . .
B101 C35 B39 112.49(13) . .
B64 C35 B39 61.56(11) . .
B9 C35 B39 112.79(12) . .
C4 C35 P1 114.64(10) . .
B101 C35 P1 129.26(11) . .
B64 C35 P1 118.79(11) . .
B9 C35 P1 123.82(11) . .
B39 C35 P1 109.03(10) . .
C89 C38 C12 120.54(17) . .
C48 C41 C16 119.96(17) . .
C7 C42 B21 110.24(14) . .
C7 C42 B160 109.90(13) . .
B21 C42 B160 62.57(11) . .
C7 C42 B31 60.62(10) . .
B21 C42 B31 62.22(11) . .
B160 C42 B31 113.21(13) . .
C7 C42 B85 60.36(10) . .
B21 C42 B85 113.43(14) . .
B160 C42 B85 62.18(11) . .
B31 C42 B85 112.24(13) . .
C7 C42 P13 118.22(11) . .
B21 C42 P13 115.65(12) . .
B160 C42 P13 126.87(12) . .
B31 C42 P13 109.17(11) . .
B85 C42 P13 126.14(12) . .
C3 C45 B122 110.12(14) . .
C3 C45 B99 110.36(13) . .
B122 C45 B99 62.67(12) . .
C3 C45 B67 60.81(11) . .
B122 C45 B67 113.22(14) . .
B99 C45 B67 62.04(11) . .
C3 C45 B124 60.22(11) . .
B122 C45 B124 62.38(13) . .
B99 C45 B124 113.57(14) . .
B67 C45 B124 112.21(14) . .
C3 C45 P12 117.74(11) . .
B122 C45 P12 126.88(13) . .
B99 C45 P12 116.12(13) . .
B67 C45 P12 109.38(11) . .
B124 C45 P12 125.67(12) . .
C139 C48 C41 120.43(18) . .
C34 C54 C62 111.83(16) . .
C34 C54 C6 108.83(16) . .
C62 C54 C6 107.79(15) . .
C34 C54 P6 117.12(12) . .
C62 C54 P6 106.34(13) . .
C6 C54 P6 104.36(12) . .
C89 C58 C92 119.77(17) . .
C128 C59 C28 108.4(2) . .
C128 C59 C202 111.6(2) . .
C28 C59 C202 107.69(19) . .
C128 C59 P11 118.23(16) . .
C28 C59 P11 102.65(13) . .
C202 C59 P11 107.44(19) . .
C96 C76 C16 120.39(17) . .
C58 C89 C38 120.38(18) . .
C115 C91 C82 109.40(19) . .
C115 C91 C148 111.37(18) . .
C82 C91 C148 107.52(16) . .
C115 C91 P13 117.73(13) . .
C82 C91 P13 103.75(12) . .
C148 C91 P13 106.41(15) . .
C58 C92 C114 120.29(18) . .
C139 C96 C76 119.74(19) . .
C92 C114 C12 120.15(17) . .
C96 C139 C48 120.24(17) . .
C7 B1 B31 59.54(11) . .
C7 B1 B86 105.30(14) . .
B31 B1 B86 107.73(16) . .
C7 B1 B121 105.90(15) . .
B31 B1 B121 59.72(12) . .
B86 B1 B121 60.16(14) . .
C7 B1 B57 58.43(11) . .
B31 B1 B57 107.89(14) . .
B86 B1 B57 60.20(13) . .
B121 B1 B57 108.37(16) . .
B90 B4 B15 108.18(16) . .
B90 B4 B97 108.25(16) . .
B15 B4 B97 60.16(12) . .
B90 B4 B113 60.14(13) . .
B15 B4 B113 60.08(12) . .
B97 B4 B113 108.37(15) . .
B90 B4 B36 60.16(14) . .
B15 B4 B36 107.59(15) . .
B97 B4 B36 59.62(13) . .
B113 B4 B36 107.99(17) . .
C4 B9 C35 58.03(9) . .
C4 B9 B63 105.38(13) . .
C35 B9 B63 105.17(13) . .
C4 B9 B50 58.79(10) . .
C35 B9 B50 105.35(13) . .
B63 B9 B50 60.03(11) . .
C4 B9 B101 104.89(13) . .
C35 B9 B101 58.38(10) . .
B63 B9 B101 59.80(11) . .
B50 B9 B101 107.43(13) . .
C3 B15 B67 59.53(11) . .
C3 B15 B4 105.34(14) . .
B67 B15 B4 107.69(16) . .
C3 B15 B97 58.60(11) . .
B67 B15 B97 107.88(14) . .
B4 B15 B97 59.97(13) . .
C3 B15 B113 106.09(15) . .
B67 B15 B113 59.83(12) . .
B4 B15 B113 60.14(13) . .
B97 B15 B113 108.26(16) . .
C23 B18 C5 58.37(9) . .
C23 B18 B33 105.26(14) . .
C5 B18 B33 105.45(13) . .
C23 B18 B47 58.55(11) . .
C5 B18 B47 105.44(13) . .
B33 B18 B47 59.85(11) . .
C23 B18 B52 105.59(13) . .
C5 B18 B52 58.83(10) . .
B33 B18 B52 59.91(11) . .
B47 B18 B52 107.62(13) . .
C42 B21 B121 105.89(16) . .
C42 B21 B40 105.66(16) . .
B121 B21 B40 60.51(13) . .
C42 B21 B31 59.29(11) . .
B121 B21 B31 59.61(12) . .
B40 B21 B31 107.88(17) . .
C42 B21 B160 58.79(11) . .
B121 B21 B160 108.38(16) . .
B40 B21 B160 60.00(12) . .
B31 B21 B160 107.78(15) . .
B108 B24 B52 108.23(14) . .
B108 B24 B83 60.17(12) . .
B52 B24 B83 108.01(14) . .
B108 B24 B33 60.39(12) . .
B52 B24 B33 59.82(11) . .
B83 B24 B33 108.34(14) . .
B108 B24 B77 108.02(14) . .
B52 B24 B77 59.96(11) . .
B83 B24 B77 59.85(11) . .
B33 B24 B77 107.83(13) . .
B39 B26 B66 107.94(14) . .
B39 B26 B64 59.96(11) . .
B66 B26 B64 59.89(11) . .
B39 B26 B43 107.87(14) . .
B66 B26 B43 59.98(12) . .
B64 B26 B43 107.77(15) . .
B39 B26 B56 59.98(11) . .
B66 B26 B56 107.62(15) . .
B64 B26 B56 107.66(13) . .
B43 B26 B56 59.71(12) . .
C5 B29 C23 57.96(9) . .
C5 B29 B83 105.37(14) . .
C23 B29 B83 105.23(14) . .
C5 B29 B77 58.57(10) . .
C23 B29 B77 105.17(13) . .
B83 B29 B77 60.21(11) . .
C5 B29 B93 105.26(14) . .
C23 B29 B93 58.42(10) . .
B83 B29 B93 60.33(11) . .
B77 B29 B93 108.20(14) . .
C42 B31 C7 58.93(10) . .
C42 B31 B121 105.64(14) . .
C7 B31 B121 105.87(14) . .
C42 B31 B1 106.31(14) . .
C7 B31 B1 58.79(11) . .
B121 B31 B1 60.43(13) . .
C42 B31 B21 58.49(11) . .
C7 B31 B21 105.93(14) . .
B121 B31 B21 60.08(12) . .
B1 B31 B21 108.42(15) . .
B47 B33 B18 60.24(11) . .
B47 B33 B52 108.18(13) . .
B18 B33 B52 60.24(10) . .
B47 B33 B24 107.60(15) . .
B18 B33 B24 108.04(13) . .
B52 B33 B24 59.90(11) . .
B47 B33 B108 59.90(12) . .
B18 B33 B108 108.03(14) . .
B52 B33 B108 107.58(15) . .
B24 B33 B108 59.50(12) . .
B124 B36 B122 60.68(13) . .
B124 B36 B97 60.47(13) . .
B122 B36 B97 108.89(15) . .
B124 B36 B90 108.63(16) . .
B122 B36 B90 60.19(14) . .
B97 B36 B90 107.85(16) . .
B124 B36 B4 108.22(15) . .
B122 B36 B4 107.90(17) . .
B97 B36 B4 59.84(13) . .
B90 B36 B4 59.45(14) . .
C4 B39 C35 57.68(9) . .
C4 B39 B26 105.83(13) . .
C35 B39 B26 105.71(14) . .
C4 B39 B64 105.19(13) . .
C35 B39 B64 58.53(10) . .
B26 B39 B64 60.58(11) . .
C4 B39 B56 58.68(10) . .
C35 B39 B56 105.31(13) . .
B26 B39 B56 60.69(11) . .
B64 B39 B56 108.70(14) . .
B21 B40 B160 60.12(12) . .
B21 B40 B86 107.62(16) . .
B160 B40 B86 107.87(17) . .
B21 B40 B157 107.47(15) . .
B160 B40 B157 59.40(13) . .
B86 B40 B157 60.37(14) . .
B21 B40 B121 59.67(13) . .
B160 B40 B121 107.81(15) . .
B86 B40 B121 59.88(14) . .
B157 B40 B121 107.90(17) . .
B50 B43 B56 60.10(11) . .
B50 B43 B66 107.74(14) . .
B56 B43 B66 107.90(14) . .
B50 B43 B26 108.15(14) . .
B56 B43 B26 60.16(12) . .
B66 B43 B26 59.89(12) . .
B50 B43 B63 59.69(11) . .
B56 B43 B63 107.81(14) . .
B66 B43 B63 59.96(12) . .
B26 B43 B63 107.92(14) . .
C23 B47 B33 105.78(13) . .
C23 B47 B93 58.97(11) . .
B33 B47 B93 108.57(14) . .
C23 B47 B108 105.57(14) . .
B33 B47 B108 60.48(12) . .
B93 B47 B108 60.04(12) . .
C23 B47 B18 59.17(10) . .
B33 B47 B18 59.92(11) . .
B93 B47 B18 108.23(14) . .
B108 B47 B18 108.24(14) . .
C4 B50 B43 105.38(13) . .
C4 B50 B63 105.47(13) . .
B43 B50 B63 60.77(12) . .
C4 B50 B56 58.77(10) . .
B43 B50 B56 60.00(12) . .
B63 B50 B56 108.58(14) . .
C4 B50 B9 59.11(10) . .
B43 B50 B9 108.52(14) . .
B63 B50 B9 59.83(11) . .
B56 B50 B9 108.19(13) . .
C5 B52 B33 105.60(13) . .
C5 B52 B24 105.52(14) . .
B33 B52 B24 60.28(11) . .
C5 B52 B77 58.73(10) . .
B33 B52 B77 108.43(14) . .
B24 B52 B77 60.25(11) . .
C5 B52 B18 59.09(10) . .
B33 B52 B18 59.85(11) . .
B24 B52 B18 108.04(14) . .
B77 B52 B18 107.94(13) . .
C4 B56 B39 59.57(10) . .
C4 B56 B43 105.48(14) . .
B39 B56 B43 107.70(14) . .
C4 B56 B50 58.98(10) . .
B39 B56 B50 108.28(14) . .
B43 B56 B50 59.90(12) . .
C4 B56 B26 105.47(14) . .
B39 B56 B26 59.34(11) . .
B43 B56 B26 60.13(12) . .
B50 B56 B26 107.98(15) . .
C7 B57 B157 105.30(15) . .
C7 B57 B1 58.85(11) . .
B157 B57 B1 107.89(17) . .
C7 B57 B86 105.20(15) . .
B157 B57 B86 60.38(13) . .
B1 B57 B86 59.66(12) . .
C7 B57 B85 59.09(10) . .
B157 B57 B85 59.49(12) . .
B1 B57 B85 107.72(15) . .
B86 B57 B85 107.72(17) . .
B101 B63 B9 60.34(10) . .
B101 B63 B50 107.94(13) . .
B9 B63 B50 60.14(11) . .
B101 B63 B66 59.76(11) . .
B9 B63 B66 108.04(13) . .
B50 B63 B66 107.32(15) . .
B101 B63 B43 107.41(14) . .
B9 B63 B43 107.78(14) . .
B50 B63 B43 59.54(11) . .
B66 B63 B43 59.59(12) . .
C35 B64 B39 59.91(10) . .
C35 B64 B101 58.81(10) . .
B39 B64 B101 108.41(13) . .
C35 B64 B66 105.46(13) . .
B39 B64 B66 107.65(14) . .
B101 B64 B66 60.00(11) . .
C35 B64 B26 105.91(13) . .
B39 B64 B26 59.46(11) . .
B101 B64 B26 108.16(14) . .
B66 B64 B26 60.04(12) . .
B101 B66 B64 59.84(11) . .
B101 B66 B26 108.06(13) . .
B64 B66 B26 60.07(11) . .
B101 B66 B43 108.03(14) . .
B64 B66 B43 108.04(14) . .
B26 B66 B43 60.13(12) . .
B101 B66 B63 59.69(11) . .
B64 B66 B63 107.79(13) . .
B26 B66 B63 108.50(14) . .
B43 B66 B63 60.44(12) . .
C45 B67 C3 58.93(10) . .
C45 B67 B113 105.74(13) . .
C3 B67 B113 105.81(14) . .
C45 B67 B15 106.18(14) . .
C3 B67 B15 58.69(11) . .
B113 B67 B15 60.30(12) . .
C45 B67 B99 58.80(11) . .
C3 B67 B99 106.29(14) . .
B113 B67 B99 60.14(12) . .
B15 B67 B99 108.49(15) . .
C5 B77 B29 59.56(10) . .
C5 B77 B83 105.75(13) . .
B29 B77 B83 59.72(11) . .
C5 B77 B52 59.04(10) . .
B29 B77 B52 108.38(13) . .
B83 B77 B52 107.98(14) . .
C5 B77 B24 105.39(13) . .
B29 B77 B24 107.77(14) . .
B83 B77 B24 59.98(12) . .
B52 B77 B24 59.79(11) . .
B29 B83 B77 60.07(11) . .
B29 B83 B24 108.21(14) . .
B77 B83 B24 60.18(11) . .
B29 B83 B108 108.11(14) . .
B77 B83 B108 107.87(15) . .
B24 B83 B108 59.66(12) . .
B29 B83 B93 60.17(11) . .
B77 B83 B93 107.97(14) . .
B24 B83 B93 107.61(15) . .
B108 B83 B93 59.83(12) . .
C7 B85 C42 59.02(10) . .
C7 B85 B157 105.17(14) . .
C42 B85 B157 105.04(15) . .
C7 B85 B160 105.97(14) . .
C42 B85 B160 58.56(11) . .
B157 B85 B160 59.73(12) . .
C7 B85 B57 58.28(10) . .
C42 B85 B57 105.71(14) . .
B157 B85 B57 60.14(12) . .
B160 B85 B57 107.93(15) . .
B1 B86 B40 108.36(16) . .
B1 B86 B121 60.00(13) . .
B40 B86 B121 60.33(14) . .
B1 B86 B57 60.15(12) . .
B40 B86 B57 108.20(16) . .
B121 B86 B57 108.20(15) . .
B1 B86 B157 107.74(15) . .
B40 B86 B157 60.03(14) . .
B121 B86 B157 107.99(17) . .
B57 B86 B157 59.70(13) . .
B4 B90 B99 108.07(16) . .
B4 B90 B113 60.19(13) . .
B99 B90 B113 59.88(12) . .
B4 B90 B122 108.07(18) . .
B99 B90 B122 60.09(12) . .
B113 B90 B122 108.05(15) . .
B4 B90 B36 60.40(14) . .
B99 B90 B36 107.61(15) . .
B113 B90 B36 108.21(17) . .
B122 B90 B36 59.45(14) . .
C23 B93 B47 58.71(10) . .
C23 B93 B108 105.34(14) . .
B47 B93 B108 59.99(12) . .
C23 B93 B29 59.60(10) . .
B47 B93 B29 108.12(14) . .
B108 B93 B29 107.70(14) . .
C23 B93 B83 105.50(13) . .
B47 B93 B83 107.88(15) . .
B108 B93 B83 59.98(12) . .
B29 B93 B83 59.50(11) . .
C3 B97 B36 105.27(16) . .
C3 B97 B4 105.50(16) . .
B36 B97 B4 60.54(14) . .
C3 B97 B124 59.06(11) . .
B36 B97 B124 59.42(13) . .
B4 B97 B124 107.94(18) . .
C3 B97 B15 58.91(11) . .
B36 B97 B15 108.08(17) . .
B4 B97 B15 59.87(12) . .
B124 B97 B15 107.80(15) . .
C45 B99 B67 59.16(11) . .
C45 B99 B113 105.82(16) . .
B67 B99 B113 59.87(12) . .
C45 B99 B90 105.19(16) . .
B67 B99 B90 107.57(17) . .
B113 B99 B90 60.10(12) . .
C45 B99 B122 58.48(11) . .
B67 B99 B122 107.49(16) . .
B113 B99 B122 108.18(17) . .
B90 B99 B122 60.03(13) . .
C35 B101 B64 58.99(10) . .
C35 B101 B63 105.88(13) . .
B64 B101 B63 108.74(14) . .
C35 B101 B66 105.74(14) . .
B64 B101 B66 60.17(11) . .
B63 B101 B66 60.55(11) . .
C35 B101 B9 59.22(10) . .
B64 B101 B9 108.29(13) . .
B63 B101 B9 59.86(11) . .
B66 B101 B9 108.28(14) . .
B24 B108 B47 107.88(14) . .
B24 B108 B93 108.30(14) . .
B47 B108 B93 59.97(12) . .
B24 B108 B83 60.17(12) . .
B47 B108 B83 108.03(14) . .
B93 B108 B83 60.20(12) . .
B24 B108 B33 60.12(12) . .
B47 B108 B33 59.62(12) . .
B93 B108 B33 107.83(14) . .
B83 B108 B33 108.12(14) . .
B67 B113 B99 59.98(11) . .
B67 B113 B15 59.87(12) . .
B99 B113 B15 108.01(15) . .
B67 B113 B90 107.59(15) . .
B99 B113 B90 60.02(12) . .
B15 B113 B90 107.57(16) . .
B67 B113 B4 107.43(16) . .
B99 B113 B4 107.77(15) . .
B15 B113 B4 59.78(13) . .
B90 B113 B4 59.67(14) . .
B31 B121 B21 60.32(12) . .
B31 B121 B1 59.85(12) . .
B21 B121 B1 108.14(15) . .
B31 B121 B86 107.57(16) . .
B21 B121 B86 107.68(16) . .
B1 B121 B86 59.84(14) . .
B31 B121 B40 107.90(15) . .
B21 B121 B40 59.82(13) . .
B1 B121 B40 107.80(17) . .
B86 B121 B40 59.79(14) . .
C45 B122 B36 105.51(16) . .
C45 B122 B90 105.37(15) . .
B36 B122 B90 60.36(14) . .
C45 B122 B124 59.38(12) . .
B36 B122 B124 59.44(14) . .
B90 B122 B124 107.78(17) . .
C45 B122 B99 58.86(11) . .
B36 B122 B99 108.16(16) . .
B90 B122 B99 59.88(13) . .
B124 B122 B99 108.05(15) . .
C3 B124 C45 59.02(10) . .
C3 B124 B36 105.41(15) . .
C45 B124 B36 104.97(16) . .
C3 B124 B97 58.56(11) . .
C45 B124 B97 105.80(14) . .
B36 B124 B97 60.10(13) . .
C3 B124 B122 105.86(15) . .
C45 B124 B122 58.24(12) . .
B36 B124 B122 59.88(14) . .
B97 B124 B122 107.96(16) . .
B160 B157 B85 60.42(12) . .
B160 B157 B57 108.67(14) . .
B85 B157 B57 60.37(12) . .
B160 B157 B40 60.08(13) . .
B85 B157 B40 108.37(15) . .
B57 B157 B40 108.03(15) . .
B160 B157 B86 107.79(16) . .
B85 B157 B86 108.05(15) . .
B57 B157 B86 59.92(13) . .
B40 B157 B86 59.60(14) . .
C42 B160 B157 105.69(15) . .
C42 B160 B40 105.43(14) . .
B157 B160 B40 60.52(14) . .
C42 B160 B85 59.27(11) . .
B157 B160 B85 59.86(12) . .
B40 B160 B85 108.28(16) . .
C42 B160 B21 58.63(11) . .
B157 B160 B21 108.16(16) . .
B40 B160 B21 59.87(12) . .
B85 B160 B21 107.87(14) . .
C14 P1 C35 106.99(7) . .
C14 P1 P5 101.81(6) . .
C35 P1 P5 94.79(5) . .
P6 P2 P3 94.21(2) . .
P6 P2 P8 90.29(2) . .
P3 P2 P8 107.33(2) . .
C5 P3 C1 107.35(7) . .
C5 P3 P2 95.49(5) . .
C1 P3 P2 101.48(6) . .
C12 P4 P7 101.72(6) . .
C12 P4 P5 108.37(5) . .
P7 P4 P5 99.07(2) . .
P10 P5 P1 92.25(2) . .
P10 P5 P4 91.69(2) . .
P1 P5 P4 105.76(2) . .
C23 P6 C54 107.39(7) . .
C23 P6 P2 96.16(5) . .
C54 P6 P2 102.06(6) . .
P14 P7 P13 102.86(2) . .
P14 P7 P4 92.49(2) . .
P13 P7 P4 91.91(2) . .
C16 P8 P2 107.50(5) . .
C16 P8 P9 104.86(6) . .
P2 P8 P9 99.26(2) . .
P12 P9 P11 102.60(2) . .
P12 P9 P8 90.32(2) . .
P11 P9 P8 93.80(2) . .
C4 P10 C25 107.53(7) . .
C4 P10 P5 95.64(5) . .
C25 P10 P5 103.58(6) . .
C3 P11 C59 111.78(9) . .
C3 P11 P9 99.95(6) . .
C59 P11 P9 101.43(7) . .
C45 P12 C17 109.94(8) . .
C45 P12 P9 100.56(6) . .
C17 P12 P9 106.38(6) . .
C42 P13 C91 110.03(8) . .
C42 P13 P7 99.51(5) . .
C91 P13 P7 103.75(7) . .
C7 P14 C22 110.88(8) . .
C7 P14 P7 99.84(5) . .
C22 P14 P7 104.54(6) . .
C321 C300 C305 118.4(5) . .
C305 C305 C300 114.0(6) 2_775 .
C304 C301 C302 112.0(5) . .
C301 C304 C304 117.6(7) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.528(2) .
C1 C11 1.533(2) .
C1 C2 1.535(2) .
C1 P3 1.8859(17) .
C3 C45 1.700(2) .
C3 B97 1.712(3) .
C3 B15 1.718(3) .
C3 B124 1.721(3) .
C3 B67 1.733(3) .
C3 P11 1.8731(18) .
C4 C35 1.675(2) .
C4 B56 1.717(2) .
C4 B50 1.721(2) .
C4 B9 1.726(2) .
C4 B39 1.733(2) .
C4 P10 1.8808(16) .
C5 C23 1.682(2) .
C5 B77 1.716(2) .
C5 B52 1.722(2) .
C5 B18 1.726(2) .
C5 B29 1.734(2) .
C5 P3 1.8846(16) .
C6 C54 1.540(2) .
C7 C42 1.699(2) .
C7 B57 1.707(3) .
C7 B1 1.715(3) .
C7 B85 1.722(2) .
C7 B31 1.728(3) .
C7 P14 1.8699(17) .
C10 C14 1.527(2) .
C12 C38 1.392(2) .
C12 C114 1.394(2) .
C12 P4 1.8285(16) .
C13 C14 1.536(2) .
C14 C53 1.533(2) .
C14 P1 1.8833(17) .
C16 C41 1.387(2) .
C16 C76 1.393(2) .
C16 P8 1.8242(16) .
C17 C200 1.525(3) .
C17 C49 1.533(2) .
C17 C19 1.538(3) .
C17 P12 1.8851(17) .
C22 C88 1.524(3) .
C22 C112 1.539(3) .
C22 C27 1.540(3) .
C22 P14 1.8863(19) .
C23 B47 1.712(2) .
C23 B93 1.717(2) .
C23 B18 1.723(3) .
C23 B29 1.738(2) .
C23 P6 1.8791(16) .
C25 C107 1.523(3) .
C25 C37 1.536(2) .
C25 C32 1.538(2) .
C25 P10 1.8821(17) .
C28 C59 1.527(3) .
C34 C54 1.522(3) .
C35 B101 1.711(2) .
C35 B64 1.715(2) .
C35 B9 1.727(2) .
C35 B39 1.740(2) .
C35 P1 1.8902(16) .
C38 C89 1.383(2) .
C41 C48 1.387(2) .
C42 B21 1.711(3) .
C42 B160 1.714(2) .
C42 B31 1.725(3) .
C42 B85 1.727(3) .
C42 P13 1.8703(17) .
C45 B122 1.710(3) .
C45 B99 1.716(3) .
C45 B67 1.723(3) .
C45 B124 1.730(3) .
C45 P12 1.8617(17) .
C48 C139 1.378(3) .
C54 C62 1.537(3) .
C54 P6 1.8846(17) .
C58 C89 1.379(3) .
C58 C92 1.381(3) .
C59 C128 1.521(4) .
C59 C202 1.535(3) .
C59 P11 1.896(2) .
C76 C96 1.390(2) .
C82 C91 1.529(3) .
C91 C115 1.512(3) .
C91 C148 1.537(3) .
C91 P13 1.8855(18) .
C92 C114 1.390(2) .
C96 C139 1.377(3) .
B1 B31 1.765(3) .
B1 B86 1.772(3) .
B1 B121 1.775(3) .
B1 B57 1.781(3) .
B4 B90 1.771(4) .
B4 B15 1.774(3) .
B4 B97 1.775(3) .
B4 B113 1.780(3) .
B4 B36 1.788(3) .
B9 B63 1.772(3) .
B9 B50 1.778(3) .
B9 B101 1.781(3) .
B15 B67 1.771(3) .
B15 B97 1.779(3) .
B15 B113 1.779(3) .
B18 B33 1.771(3) .
B18 B47 1.777(3) .
B18 B52 1.778(3) .
B21 B121 1.771(3) .
B21 B40 1.774(3) .
B21 B31 1.775(3) .
B21 B160 1.779(3) .
B24 B108 1.769(3) .
B24 B52 1.773(3) .
B24 B83 1.778(3) .
B24 B33 1.780(3) .
B24 B77 1.782(3) .
B26 B39 1.759(3) .
B26 B66 1.778(3) .
B26 B64 1.779(3) .
B26 B43 1.782(3) .
B26 B56 1.783(3) .
B29 B83 1.767(3) .
B29 B77 1.773(3) .
B29 B93 1.779(3) .
B31 B121 1.763(3) .
B33 B47 1.770(3) .
B33 B52 1.772(3) .
B33 B108 1.785(3) .
B36 B124 1.759(3) .
B36 B122 1.767(4) .
B36 B97 1.771(4) .
B36 B90 1.784(4) .
B39 B64 1.768(3) .
B39 B56 1.770(3) .
B40 B160 1.776(3) .
B40 B86 1.777(4) .
B40 B157 1.784(3) .
B40 B121 1.786(3) .
B43 B50 1.773(3) .
B43 B56 1.775(3) .
B43 B66 1.780(3) .
B43 B63 1.795(3) .
B47 B93 1.774(3) .
B47 B108 1.775(3) .
B50 B63 1.776(3) .
B50 B56 1.777(3) .
B52 B77 1.776(3) .
B57 B157 1.778(3) .
B57 B86 1.782(3) .
B57 B85 1.783(3) .
B63 B101 1.771(3) .
B63 B66 1.787(3) .
B64 B101 1.770(3) .
B64 B66 1.775(3) .
B66 B101 1.772(3) .
B67 B113 1.771(3) .
B67 B99 1.772(3) .
B77 B83 1.776(3) .
B83 B108 1.778(3) .
B83 B93 1.782(3) .
B85 B157 1.767(3) .
B85 B160 1.777(3) .
B86 B121 1.778(3) .
B86 B157 1.790(3) .
B90 B99 1.778(3) .
B90 B113 1.779(3) .
B90 B122 1.780(3) .
B93 B108 1.775(3) .
B97 B124 1.778(3) .
B99 B113 1.775(3) .
B99 B122 1.782(3) .
B122 B124 1.781(4) .
B157 B160 1.764(3) .
P1 P5 2.2311(6) .
P2 P6 2.2253(6) .
P2 P3 2.2302(6) .
P2 P8 2.2347(6) .
P4 P7 2.2429(6) .
P4 P5 2.2444(6) .
P5 P10 2.2276(6) .
P7 P14 2.2108(6) .
P7 P13 2.2189(6) .
P8 P9 2.2392(6) .
P9 P12 2.2141(6) .
P9 P11 2.2142(6) .
C300 C321 1.440(6) .
C300 C305 1.521(8) .
C305 C305 1.489(14) 2_775
C301 C304 1.475(9) .
C301 C302 1.552(6) .
C304 C304 1.482(14) 2_775
