#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/91/1519115.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_1519115
loop_
_publ_author_name
'Morris, John N.'
'Harman, Mary'
'Hursthouse, Michael B.'
_publ_section_title
;
 91MH29 - C41H50NP2SB11
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1031
_journal_year                    1991
_chemical_formula_sum            'C37 H43 B12 Cl2 N P2'
_chemical_formula_weight         764.28
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.032(2)
_cell_length_b                   21.135(4)
_cell_length_c                   17.970(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4112.2(13)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16223
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.3036
_reflns_number_gt                2448
_reflns_number_total             6035
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1031.cif
_cod_data_source_block           s80
_cod_depositor_comments
;
Citation :
Morris, John N. and Harman, Mary and Hursthouse, Michael B. (1991) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1031)
http://ecrystals.chem.soton.ac.uk/1031/
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519115
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_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 0.10475(16) 0.15317(9) 0.43338(9) 0.0495(5) Uani 1 1 d . . .
P2 P -0.11932(15) 0.21249(8) 0.46849(9) 0.0448(5) Uani 1 1 d . . .
C1 C 0.32273(12) 0.19549(7) 0.39435(7) 0.084(3) Uani 1 1 d . . .
H1 H 0.3469 0.1533 0.3974 0.101 Uiso 1 1 calc R . .
C2 C 0.40247(12) 0.24165(7) 0.37671(7) 0.092(3) Uani 1 1 d R . .
H2 H 0.4800 0.2303 0.3680 0.110 Uiso 1 1 d R . .
C3 C 0.36634(12) 0.30477(7) 0.37211(7) 0.092(3) Uani 1 1 d R . .
H3 H 0.4197 0.3356 0.3603 0.111 Uiso 1 1 d R . .
C4 C 0.25045(12) 0.32174(7) 0.38515(7) 0.094(3) Uani 1 1 d R . .
H4 H 0.2263 0.3640 0.3821 0.112 Uiso 1 1 d R . .
C5 C 0.17070(12) 0.27559(7) 0.40278(7) 0.071(2) Uani 1 1 d R . .
H5 H 0.0932 0.2869 0.4115 0.085 Uiso 1 1 d R . .
C6 C 0.20684(12) 0.21246(7) 0.40738(7) 0.0539(18) Uani 1 1 d R . .
C7 C 0.12243(12) 0.07391(7) 0.55520(7) 0.076(2) Uani 1 1 d R . .
H7 H 0.0627 0.0501 0.5237 0.091 Uiso 1 1 d R . .
C8 C 0.16548(12) 0.05481(7) 0.62958(7) 0.104(3) Uani 1 1 d R . .
H8 H 0.1346 0.0182 0.6478 0.125 Uiso 1 1 d R . .
C9 C 0.25470(12) 0.09042(7) 0.67670(7) 0.096(3) Uani 1 1 d R . .
H9 H 0.2835 0.0776 0.7265 0.115 Uiso 1 1 d R . .
C10 C 0.30087(12) 0.14514(7) 0.64943(7) 0.089(3) Uani 1 1 d R . .
H10 H 0.3606 0.1690 0.6809 0.106 Uiso 1 1 d R . .
C11 C 0.25782(12) 0.16425(7) 0.57504(7) 0.069(2) Uani 1 1 d R . .
H11 H 0.2887 0.2009 0.5568 0.082 Uiso 1 1 d R . .
C12 C 0.16860(12) 0.12863(7) 0.52792(7) 0.0536(17) Uani 1 1 d R . .
C13 C 0.02084(12) 0.08493(7) 0.30450(7) 0.064(2) Uani 1 1 d R . .
H13 H -0.0382 0.1167 0.2936 0.077 Uiso 1 1 d R . .
C14 C 0.02256(12) 0.03560(7) 0.25355(7) 0.082(3) Uani 1 1 d R . .
H14 H -0.0353 0.0344 0.2085 0.098 Uiso 1 1 d R . .
C15 C 0.11081(12) -0.01192(7) 0.26988(7) 0.095(3) Uani 1 1 d R . .
H15 H 0.1120 -0.0449 0.2358 0.114 Uiso 1 1 d R . .
C16 C 0.19733(12) -0.01010(7) 0.33717(7) 0.100(3) Uani 1 1 d R . .
H16 H 0.2564 -0.0419 0.3481 0.120 Uiso 1 1 d R . .
C17 C 0.19561(12) 0.03923(7) 0.38813(7) 0.088(3) Uani 1 1 d R . .
H17 H 0.2535 0.0404 0.4332 0.105 Uiso 1 1 d R . .
C18 C 0.10737(12) 0.08675(7) 0.37180(7) 0.0564(18) Uani 1 1 d R . .
C19 C -0.19368(12) 0.27621(7) 0.33425(7) 0.0620(19) Uani 1 1 d R . .
H19 H -0.1549 0.2436 0.3132 0.074 Uiso 1 1 d R . .
C20 C -0.25505(12) 0.32356(7) 0.28809(7) 0.077(2) Uani 1 1 d R . .
H20 H -0.2573 0.3226 0.2361 0.092 Uiso 1 1 d R . .
C21 C -0.31302(12) 0.37236(7) 0.31963(7) 0.081(2) Uani 1 1 d R . .
H21 H -0.3541 0.4040 0.2887 0.097 Uiso 1 1 d R . .
C22 C -0.30961(12) 0.37381(7) 0.39733(7) 0.078(2) Uani 1 1 d R . .
H22 H -0.3484 0.4065 0.4184 0.094 Uiso 1 1 d R . .
C23 C -0.24824(12) 0.32647(7) 0.44350(7) 0.0601(19) Uani 1 1 d R . .
H23 H -0.2460 0.3274 0.4955 0.072 Uiso 1 1 d R . .
C24 C -0.19028(12) 0.27767(7) 0.41196(7) 0.0486(16) Uani 1 1 d R . .
C25 C 0.01468(12) 0.29904(7) 0.56709(7) 0.0617(19) Uani 1 1 d R . .
H25 H 0.0082 0.3259 0.5255 0.074 Uiso 1 1 d R . .
C26 C 0.08354(12) 0.31734(7) 0.63683(7) 0.082(2) Uani 1 1 d R . .
H26 H 0.1231 0.3564 0.6419 0.098 Uiso 1 1 d R . .
C27 C 0.09330(12) 0.27724(7) 0.69902(7) 0.086(3) Uani 1 1 d R . .
H27 H 0.1394 0.2895 0.7457 0.104 Uiso 1 1 d R . .
C28 C 0.03419(12) 0.21884(7) 0.69147(7) 0.077(2) Uani 1 1 d R . .
H28 H 0.0407 0.1920 0.7331 0.093 Uiso 1 1 d R . .
C29 C -0.03467(12) 0.20054(7) 0.62172(7) 0.0614(19) Uani 1 1 d R . .
H29 H -0.0742 0.1615 0.6167 0.074 Uiso 1 1 d R . .
C30 C -0.04443(12) 0.24064(7) 0.55954(7) 0.0502(17) Uani 1 1 d R . .
C31 C -0.31843(12) 0.18161(7) 0.53315(7) 0.069(2) Uani 1 1 d R . .
H31 H -0.3049 0.2203 0.5581 0.083 Uiso 1 1 d R . .
C32 C -0.41601(12) 0.14334(7) 0.54408(7) 0.089(3) Uani 1 1 d R . .
H32 H -0.4678 0.1564 0.5763 0.107 Uiso 1 1 d R . .
C33 C -0.43619(12) 0.08553(7) 0.50685(7) 0.093(3) Uani 1 1 d R . .
H33 H -0.5015 0.0599 0.5142 0.111 Uiso 1 1 d R . .
C34 C -0.35879(12) 0.06599(7) 0.45868(7) 0.086(3) Uani 1 1 d R . .
H34 H -0.3723 0.0273 0.4338 0.103 Uiso 1 1 d R . .
C35 C -0.26120(12) 0.10426(7) 0.44774(7) 0.0604(19) Uani 1 1 d R . .
H35 H -0.2094 0.0912 0.4155 0.072 Uiso 1 1 d R . .
C36 C -0.24102(12) 0.16207(7) 0.48497(7) 0.0492(16) Uani 1 1 d R . .
B2 B 0.6248(13) 0.0750(7) 0.1157(8) 0.116(4) Uani 1 1 d . . .
B3 B 0.4718(11) 0.0705(7) 0.0807(6) 0.104(4) Uani 1 1 d . . .
H3A H 0.4357 0.0492 0.0250 0.125 Uiso 1 1 calc R . .
B4 B 0.6481(10) 0.0687(6) 0.2112(7) 0.104(4) Uani 1 1 d . . .
H4A H 0.7310 0.0485 0.2472 0.124 Uiso 1 1 calc R . .
B5 B 0.3928(12) 0.0578(7) 0.1493(7) 0.115(4) Uani 1 1 d . . .
H5A H 0.3082 0.0291 0.1428 0.138 Uiso 1 1 calc R . .
B6 B 0.5025(11) 0.0585(7) 0.2329(8) 0.122(5) Uani 1 1 d . . .
B7 B 0.5373(11) 0.1401(8) 0.0840(6) 0.113(5) Uani 1 1 d . . .
H7A H 0.5479 0.1666 0.0330 0.136 Uiso 1 1 calc R . .
B8 B 0.6501(10) 0.1404(7) 0.1640(7) 0.107(4) Uani 1 1 d . . .
B9 B 0.3954(10) 0.1303(6) 0.1061(6) 0.095(4) Uani 1 1 d . . .
H9A H 0.3116 0.1501 0.0706 0.114 Uiso 1 1 calc R . .
B10 B 0.5692(11) 0.1329(7) 0.2429(6) 0.106(4) Uani 1 1 d . . .
H10A H 0.6011 0.1551 0.2986 0.127 Uiso 1 1 calc R . .
B11 B 0.4103(10) 0.1256(7) 0.2075(6) 0.105(4) Uani 1 1 d . . .
H11A H 0.3400 0.1417 0.2392 0.126 Uiso 1 1 calc R . .
B12 B 0.5050(12) 0.1813(6) 0.1619(7) 0.115(4) Uani 1 1 d . . .
H12 H 0.4965 0.2330 0.1642 0.138 Uiso 1 1 calc R . .
Cl1 Cl 0.0252(5) 0.4329(2) 0.4228(2) 0.199(2) Uani 1 1 d . . .
Cl2 Cl 0.7785(6) 0.1767(4) 0.1643(4) 0.156(3) Uani 0.50 1 d P . .
Cl3 Cl 0.7297(12) 0.0382(9) 0.0805(7) 0.357(10) Uani 0.50 1 d P . .
B1 B 0.5431(14) 0.0235(8) 0.1510(8) 0.126(5) Uani 1 1 d . . .
H1X H 0.5582 -0.0275 0.1443 0.151 Uiso 1 1 calc R . .
N1 N -0.0312(5) 0.1765(3) 0.4246(3) 0.0545(14) Uani 1 1 d . . .
H1A H -0.0715 0.1659 0.3806 0.065 Uiso 1 1 calc R . .
C40 C 0.4699(17) 0.0229(17) 0.3017(12) 0.45(2) Uani 1 1 d . . .
H40A H 0.5257 0.0355 0.3471 0.670 Uiso 1 1 calc R . .
H40B H 0.4769 -0.0219 0.2945 0.670 Uiso 1 1 calc R . .
H40C H 0.3868 0.0329 0.3063 0.670 Uiso 1 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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 P1 C12 112.6(2) . .
N1 P1 C18 108.3(2) . .
C12 P1 C18 108.05(12) . .
N1 P1 C6 113.0(2) . .
C12 P1 C6 107.20(11) . .
C18 P1 C6 107.42(10) . .
N1 P2 C36 110.7(2) . .
N1 P2 C30 113.6(2) . .
C36 P2 C30 106.12(10) . .
N1 P2 C24 109.5(2) . .
C36 P2 C24 106.94(11) . .
C30 P2 C24 109.68(11) . .
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 120.0 . .
C1 C6 P1 120.27(7) . .
C5 C6 P1 119.70(7) . .
C8 C7 C12 120.0 . .
C8 C7 H7 120.0 . .
C12 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 P1 121.74(7) . .
C7 C12 P1 118.19(7) . .
C18 C13 C14 120.0 . .
C18 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C13 C18 C17 120.0 . .
C13 C18 P1 117.99(7) . .
C17 C18 P1 121.96(7) . .
C24 C19 C20 120.0 . .
C24 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C19 C24 C23 120.0 . .
C19 C24 P2 118.38(6) . .
C23 C24 P2 121.48(6) . .
C26 C25 C30 120.0 . .
C26 C25 H25 120.0 . .
C30 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 P2 118.94(7) . .
C25 C30 P2 120.71(7) . .
C36 C31 C32 120.0 . .
C36 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C31 C36 C35 120.0 . .
C31 C36 P2 119.86(7) . .
C35 C36 P2 120.10(7) . .
B1 B2 Cl3 108.9(13) . .
B1 B2 B8 114.4(10) . .
Cl3 B2 B8 123.6(12) . .
B1 B2 B4 62.4(8) . .
Cl3 B2 B4 112.2(11) . .
B8 B2 B4 63.2(7) . .
B1 B2 B3 61.0(8) . .
Cl3 B2 B3 124.5(10) . .
B8 B2 B3 107.6(9) . .
B4 B2 B3 108.7(9) . .
B1 B2 B7 110.4(9) . .
Cl3 B2 B7 130.9(12) . .
B8 B2 B7 61.5(8) . .
B4 B2 B7 111.5(8) . .
B3 B2 B7 57.5(7) . .
B9 B3 B7 62.6(8) . .
B9 B3 B5 63.0(7) . .
B7 B3 B5 114.1(9) . .
B9 B3 B1 116.1(9) . .
B7 B3 B1 111.4(10) . .
B5 B3 B1 65.4(8) . .
B9 B3 B2 112.7(10) . .
B7 B3 B2 62.1(9) . .
B5 B3 B2 111.3(9) . .
B1 B3 B2 57.5(8) . .
B9 B3 H3A 117.0 . .
B7 B3 H3A 118.7 . .
B5 B3 H3A 117.3 . .
B1 B3 H3A 118.6 . .
B2 B3 H3A 121.6 . .
B2 B4 B1 56.7(8) . .
B2 B4 B6 105.7(9) . .
B1 B4 B6 62.0(8) . .
B2 B4 B8 56.7(7) . .
B1 B4 B8 104.4(9) . .
B6 B4 B8 108.4(9) . .
B2 B4 B10 106.2(8) . .
B1 B4 B10 108.5(9) . .
B6 B4 B10 59.2(8) . .
B8 B4 B10 62.6(7) . .
B2 B4 H4A 125.2 . .
B1 B4 H4A 122.7 . .
B6 B4 H4A 121.3 . .
B8 B4 H4A 122.5 . .
B10 B4 H4A 120.8 . .
B3 B5 B9 57.7(7) . .
B3 B5 B6 105.1(10) . .
B9 B5 B6 108.2(10) . .
B3 B5 B11 107.1(10) . .
B9 B5 B11 62.2(7) . .
B6 B5 B11 60.1(8) . .
B3 B5 B1 57.8(7) . .
B9 B5 B1 105.7(10) . .
B6 B5 B1 60.2(8) . .
B11 B5 B1 108.7(10) . .
B3 B5 H5A 124.5 . .
B9 B5 H5A 122.1 . .
B6 B5 H5A 122.2 . .
B11 B5 H5A 120.4 . .
B1 B5 H5A 122.6 . .
C40 B6 B10 121.2(16) . .
C40 B6 B4 127.3(11) . .
B10 B6 B4 61.2(7) . .
C40 B6 B5 117.1(12) . .
B10 B6 B5 108.1(9) . .
B4 B6 B5 109.1(10) . .
C40 B6 B11 112.9(15) . .
B10 B6 B11 60.4(7) . .
B4 B6 B11 110.9(9) . .
B5 B6 B11 60.7(7) . .
C40 B6 B1 126.3(18) . .
B10 B6 B1 107.2(9) . .
B4 B6 B1 58.4(8) . .
B5 B6 B1 61.7(8) . .
B11 B6 B1 110.3(8) . .
B3 B7 B9 58.6(7) . .
B3 B7 B8 106.2(10) . .
B9 B7 B8 111.0(8) . .
B3 B7 B2 60.4(9) . .
B9 B7 B2 108.0(10) . .
B8 B7 B2 56.8(7) . .
B3 B7 B12 108.8(9) . .
B9 B7 B12 62.2(7) . .
B8 B7 B12 63.3(7) . .
B2 B7 B12 108.9(8) . .
B3 B7 H7A 122.9 . .
B9 B7 H7A 120.4 . .
B8 B7 H7A 121.5 . .
B2 B7 H7A 122.8 . .
B12 B7 H7A 119.2 . .
Cl2 B8 B2 117.8(10) . .
Cl2 B8 B7 120.1(9) . .
B2 B8 B7 61.7(9) . .
Cl2 B8 B4 120.5(8) . .
B2 B8 B4 60.1(8) . .
B7 B8 B4 109.3(11) . .
Cl2 B8 B12 123.1(10) . .
B2 B8 B12 109.4(9) . .
B7 B8 B12 59.1(7) . .
B4 B8 B12 109.4(9) . .
Cl2 B8 B10 127.0(10) . .
B2 B8 B10 106.3(10) . .
B7 B8 B10 105.5(8) . .
B4 B8 B10 59.4(7) . .
B12 B8 B10 59.7(7) . .
B3 B9 B7 58.8(7) . .
B3 B9 B5 59.4(8) . .
B7 B9 B5 108.1(10) . .
B3 B9 B12 107.1(8) . .
B7 B9 B12 60.0(7) . .
B5 B9 B12 110.7(8) . .
B3 B9 B11 106.8(9) . .
B7 B9 B11 109.5(8) . .
B5 B9 B11 60.1(7) . .
B12 B9 B11 62.8(7) . .
B3 B9 H9A 123.6 . .
B7 B9 H9A 121.8 . .
B5 B9 H9A 121.0 . .
B12 B9 H9A 120.1 . .
B11 B9 H9A 120.8 . .
B6 B10 B11 60.5(7) . .
B6 B10 B4 59.6(8) . .
B11 B10 B4 109.6(9) . .
B6 B10 B12 109.6(8) . .
B11 B10 B12 63.1(7) . .
B4 B10 B12 108.4(8) . .
B6 B10 B8 105.1(9) . .
B11 B10 B8 109.3(7) . .
B4 B10 B8 58.0(7) . .
B12 B10 B8 59.9(6) . .
B6 B10 H10A 122.5 . .
B11 B10 H10A 119.4 . .
B4 B10 H10A 122.0 . .
B12 B10 H10A 119.9 . .
B8 B10 H10A 123.5 . .
B10 B11 B6 59.1(7) . .
B10 B11 B5 106.0(9) . .
B6 B11 B5 59.2(7) . .
B10 B11 B9 104.7(8) . .
B6 B11 B9 104.1(9) . .
B5 B11 B9 57.7(7) . .
B10 B11 B12 59.9(6) . .
B6 B11 B12 106.2(8) . .
B5 B11 B12 105.0(9) . .
B9 B11 B12 58.0(6) . .
B10 B11 H11A 122.7 . .
B6 B11 H11A 123.1 . .
B5 B11 H11A 123.3 . .
B9 B11 H11A 124.7 . .
B12 B11 H11A 122.9 . .
B7 B12 B9 57.7(7) . .
B7 B12 B10 104.8(9) . .
B9 B12 B10 103.3(9) . .
B7 B12 B8 57.6(7) . .
B9 B12 B8 103.1(9) . .
B10 B12 B8 60.4(7) . .
B7 B12 B11 104.9(10) . .
B9 B12 B11 59.2(7) . .
B10 B12 B11 57.0(6) . .
B8 B12 B11 104.9(9) . .
B7 B12 H12 123.9 . .
B9 B12 H12 124.7 . .
B10 B12 H12 123.8 . .
B8 B12 H12 123.7 . .
B11 B12 H12 123.5 . .
B2 B1 B3 61.5(8) . .
B2 B1 B4 60.9(8) . .
B3 B1 B4 107.9(11) . .
B2 B1 B6 107.0(11) . .
B3 B1 B6 102.7(9) . .
B4 B1 B6 59.6(7) . .
B2 B1 B5 107.6(10) . .
B3 B1 B5 56.9(7) . .
B4 B1 B5 107.2(10) . .
B6 B1 B5 58.1(7) . .
B2 B1 H1X 120.5 . .
B3 B1 H1X 123.7 . .
B4 B1 H1X 121.1 . .
B6 B1 H1X 124.4 . .
B5 B1 H1X 123.3 . .
P1 N1 P2 141.6(4) . .
P1 N1 H1A 109.2 . .
P2 N1 H1A 109.2 . .
B6 C40 H40A 109.5 . .
B6 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
B6 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.557(5) .
P1 C12 1.787(2) .
P1 C18 1.791(2) .
P1 C6 1.805(2) .
P2 N1 1.562(5) .
P2 C36 1.783(2) .
P2 C30 1.787(2) .
P2 C24 1.799(2) .
C1 C2 1.3903 .
C1 C6 1.3903 .
C1 H1 0.9300 .
C2 C3 1.3904 .
C2 H2 0.9302 .
C3 C4 1.3902 .
C3 H3 0.9301 .
C4 C5 1.3903 .
C4 H4 0.9302 .
C5 C6 1.3903 .
C5 H5 0.9302 .
C7 C8 1.3900 .
C7 C12 1.3903 .
C7 H7 0.9301 .
C8 C9 1.3902 .
C8 H8 0.9302 .
C9 C10 1.3903 .
C9 H9 0.9300 .
C10 C11 1.3901 .
C10 H10 0.9301 .
C11 C12 1.3902 .
C11 H11 0.9302 .
C13 C18 1.3901 .
C13 C14 1.3902 .
C13 H13 0.9302 .
C14 C15 1.3903 .
C14 H14 0.9301 .
C15 C16 1.3901 .
C15 H15 0.9301 .
C16 C17 1.3902 .
C16 H16 0.9302 .
C17 C18 1.3903 .
C17 H17 0.9301 .
C19 C24 1.3900 .
C19 C20 1.3902 .
C19 H19 0.9302 .
C20 C21 1.3902 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9302 .
C22 C23 1.3902 .
C22 H22 0.9302 .
C23 C24 1.3902 .
C23 H23 0.9300 .
C25 C26 1.3901 .
C25 C30 1.3904 .
C25 H25 0.9301 .
C26 C27 1.3901 .
C26 H26 0.9302 .
C27 C28 1.3903 .
C27 H27 0.9300 .
C28 C29 1.3901 .
C28 H28 0.9301 .
C29 C30 1.3901 .
C29 H29 0.9302 .
C31 C36 1.3902 .
C31 C32 1.3903 .
C31 H31 0.9302 .
C32 C33 1.3903 .
C32 H32 0.9301 .
C33 C34 1.3901 .
C33 H33 0.9302 .
C34 C35 1.3903 .
C34 H34 0.9302 .
C35 C36 1.3903 .
C35 H35 0.9301 .
B2 B1 1.62(2) .
B2 Cl3 1.620(15) .
B2 B8 1.629(19) .
B2 B4 1.691(17) .
B2 B3 1.687(18) .
B2 B7 1.716(19) .
B3 B9 1.633(15) .
B3 B7 1.636(18) .
B3 B5 1.662(16) .
B3 B1 1.679(18) .
B3 H3A 1.1000 .
B4 B1 1.715(19) .
B4 B6 1.737(17) .
B4 B8 1.739(16) .
B4 B10 1.765(17) .
B4 H4A 1.1000 .
B5 B9 1.721(17) .
B5 B6 1.739(16) .
B5 B11 1.764(18) .
B5 B1 1.805(19) .
B5 H5A 1.1000 .
B6 C40 1.549(18) .
B6 B10 1.730(18) .
B6 B11 1.754(19) .
B6 B1 1.78(2) .
B7 B9 1.699(16) .
B7 B8 1.712(16) .
B7 B12 1.741(17) .
B7 H7A 1.1000 .
B8 Cl2 1.610(13) .
B8 B12 1.812(16) .
B8 B10 1.821(16) .
B9 B12 1.778(17) .
B9 B11 1.801(14) .
B9 H9A 1.1000 .
B10 B11 1.753(16) .
B10 B12 1.809(16) .
B10 H10A 1.1000 .
B11 B12 1.864(18) .
B11 H11A 1.1000 .
B12 H12 1.1000 .
B1 H1X 1.1000 .
N1 H1A 0.8600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
