#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/42/4104284.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_4104284
loop_
_publ_author_name
'Youngmin Kim'
'François P. Gabbaï'
_publ_section_title
;
 Cationic Boranes for the Complexation of Fluoride Ions in Water below the
 4 ppm Maximum Contaminant Level
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3363
_journal_page_last               3369
_journal_paper_doi               10.1021/ja8091467
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C42.5 H44 B Cl O1.5 P'
_chemical_formula_weight         656.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.702(4)
_cell_length_b                   14.908(4)
_cell_length_c                   22.802(5)
_cell_measurement_temperature    110(2)
_cell_volume                     7136(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30837
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                4035
_reflns_number_total             5606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8091467_si_002.cif
_cod_data_source_block           n
_cod_original_cell_volume        7137(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C42.50 H44 B Cl O1.50 P'
_cod_database_code               4104284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
P1 P -0.23825(3) 0.94033(5) 0.05405(3) 0.0308(2) Uani 1 1 d .
O1 O 0.05160(9) 0.73916(12) 0.19464(9) 0.0340(5) Uani 1 1 d .
H1A H 0.0452 0.7650 0.2244 0.051 Uiso 1 1 calc R
C7 C -0.27919(12) 0.94051(19) -0.03066(13) 0.0315(7) Uani 1 1 d .
C10 C -0.33967(15) 0.9410(2) -0.16105(14) 0.0439(8) Uani 1 1 d .
H10A H -0.3606 0.9413 -0.2059 0.053 Uiso 1 1 calc R
C1 C -0.16301(12) 0.88623(18) 0.07616(13) 0.0308(6) Uani 1 1 d .
C13 C -0.28734(12) 0.8824(2) 0.08770(13) 0.0331(7) Uani 1 1 d .
C19 C -0.22498(12) 1.05583(19) 0.07828(13) 0.0330(7) Uani 1 1 d .
C3 C -0.07294(13) 0.84415(18) 0.05185(13) 0.0326(7) Uani 1 1 d .
H3A H -0.0552 0.8337 0.0209 0.039 Uiso 1 1 calc R
C29 C 0.05037(12) 0.6276(2) 0.01418(13) 0.0377(7) Uani 1 1 d .
H29A H 0.0442 0.5649 0.0074 0.045 Uiso 1 1 calc R
C5 C -0.06540(12) 0.83954(19) 0.15820(13) 0.0333(7) Uani 1 1 d .
H5A H -0.0423 0.8255 0.2016 0.040 Uiso 1 1 calc R
C25 C 0.05338(12) 0.75807(19) 0.08033(13) 0.0318(7) Uani 1 1 d .
C34 C 0.09214(13) 0.88764(19) 0.17507(13) 0.0339(7) Uani 1 1 d .
C6 C -0.12760(13) 0.86782(19) 0.14007(13) 0.0339(7) Uani 1 1 d .
H6A H -0.1462 0.8748 0.1707 0.041 Uiso 1 1 calc R
C35 C 0.07903(14) 0.9789(2) 0.18179(14) 0.0397(7) Uani 1 1 d .
C26 C 0.06754(12) 0.8091(2) 0.03502(13) 0.0358(7) Uani 1 1 d .
C30 C 0.04404(12) 0.66501(19) 0.06731(13) 0.0337(7) Uani 1 1 d .
C12 C -0.33069(13) 0.8838(2) -0.05997(14) 0.0369(7) Uani 1 1 d .
H12A H -0.3452 0.8447 -0.0354 0.044 Uiso 1 1 calc R
C2 C -0.13565(12) 0.87223(18) 0.03176(13) 0.0319(7) Uani 1 1 d .
H2A H -0.1598 0.8819 -0.0120 0.038 Uiso 1 1 calc R
C20 C -0.27443(14) 1.1177(2) 0.05386(14) 0.0389(7) Uani 1 1 d .
H20A H -0.3152 1.0988 0.0253 0.047 Uiso 1 1 calc R
C4 C -0.03462(12) 0.83056(18) 0.11548(12) 0.0295(6) Uani 1 1 d .
C39 C 0.15763(13) 0.8631(2) 0.20358(13) 0.0362(7) Uani 1 1 d .
C14 C -0.27725(13) 0.7922(2) 0.10232(13) 0.0373(7) Uani 1 1 d .
H14A H -0.2417 0.7628 0.0986 0.045 Uiso 1 1 calc R
C27 C 0.07274(13) 0.7689(2) -0.01797(14) 0.0408(8) Uani 1 1 d .
H27A H 0.0818 0.8057 -0.0475 0.049 Uiso 1 1 calc R
C18 C -0.33933(14) 0.9261(2) 0.09402(15) 0.0439(8) Uani 1 1 d .
H18A H -0.3461 0.9883 0.0851 0.053 Uiso 1 1 calc R
C11 C -0.36080(14) 0.8850(2) -0.12579(14) 0.0414(8) Uani 1 1 d .
H11A H -0.3962 0.8467 -0.1462 0.050 Uiso 1 1 calc R
C8 C -0.25812(13) 0.9971(2) -0.06692(14) 0.0375(7) Uani 1 1 d .
H8A H -0.2230 1.0360 -0.0469 0.045 Uiso 1 1 calc R
C24 C -0.16519(13) 1.0847(2) 0.12011(14) 0.0379(7) Uani 1 1 d .
H24A H -0.1313 1.0429 0.1368 0.046 Uiso 1 1 calc R
C15 C -0.31848(15) 0.7443(2) 0.12226(14) 0.0447(8) Uani 1 1 d .
H15A H -0.3112 0.6825 0.1324 0.054 Uiso 1 1 calc R
C38 C 0.20428(14) 0.9260(2) 0.23486(14) 0.0449(8) Uani 1 1 d .
H38A H 0.2473 0.9066 0.2537 0.054 Uiso 1 1 calc R
C9 C -0.28850(14) 0.9969(2) -0.13241(14) 0.0434(8) Uani 1 1 d .
H9A H -0.2740 1.0352 -0.1574 0.052 Uiso 1 1 calc R
C28 C 0.06527(13) 0.6781(2) -0.02936(13) 0.0400(7) Uani 1 1 d .
B1 B 0.04142(15) 0.8049(2) 0.14123(15) 0.0320(7) Uani 1 1 d .
C31 C 0.07689(15) 0.9101(2) 0.04026(15) 0.0475(8) Uani 1 1 d .
H31A H 0.0863 0.9320 0.0042 0.071 Uiso 1 1 calc R
H31B H 0.1125 0.9246 0.0799 0.071 Uiso 1 1 calc R
H31C H 0.0380 0.9388 0.0400 0.071 Uiso 1 1 calc R
C23 C -0.15540(15) 1.1740(2) 0.13716(15) 0.0442(8) Uani 1 1 d .
H23A H -0.1147 1.1934 0.1657 0.053 Uiso 1 1 calc R
C17 C -0.38043(15) 0.8777(2) 0.11331(17) 0.0555(9) Uani 1 1 d .
H17A H -0.4161 0.9066 0.1171 0.067 Uiso 1 1 calc R
C36 C 0.12741(16) 1.0397(2) 0.21285(15) 0.0470(8) Uani 1 1 d .
H36A H 0.1165 1.1006 0.2158 0.056 Uiso 1 1 calc R
C32 C 0.07054(16) 0.6354(2) -0.08675(15) 0.0529(9) Uani 1 1 d .
H32A H 0.0812 0.6812 -0.1119 0.079 Uiso 1 1 calc R
H32B H 0.0298 0.6074 -0.1125 0.079 Uiso 1 1 calc R
H32C H 0.1040 0.5896 -0.0733 0.079 Uiso 1 1 calc R
C22 C -0.20400(15) 1.2349(2) 0.11326(16) 0.0467(8) Uani 1 1 d .
H22A H -0.1968 1.2962 0.1253 0.056 Uiso 1 1 calc R
C21 C -0.26348(15) 1.2073(2) 0.07172(15) 0.0454(8) Uani 1 1 d .
H21A H -0.2970 1.2498 0.0553 0.054 Uiso 1 1 calc R
C42 C 0.18124(14) 0.7693(2) 0.20212(16) 0.0485(8) Uani 1 1 d .
H42A H 0.2276 0.7677 0.2245 0.073 Uiso 1 1 calc R
H42B H 0.1701 0.7506 0.1580 0.073 Uiso 1 1 calc R
H42C H 0.1614 0.7285 0.2229 0.073 Uiso 1 1 calc R
C16 C -0.37012(15) 0.7870(2) 0.12724(15) 0.0515(9) Uani 1 1 d .
H16A H -0.3989 0.7543 0.1403 0.062 Uiso 1 1 calc R
C37 C 0.19119(16) 1.0148(2) 0.23973(14) 0.0465(8) Uani 1 1 d .
C33 C 0.02533(16) 0.6010(2) 0.10847(15) 0.0489(8) Uani 1 1 d .
H33A H 0.0216 0.5402 0.0910 0.073 Uiso 1 1 calc R
H33B H -0.0157 0.6194 0.1096 0.073 Uiso 1 1 calc R
H33C H 0.0579 0.6016 0.1516 0.073 Uiso 1 1 calc R
C41 C 0.24284(17) 1.0820(3) 0.27052(17) 0.0668(11) Uani 1 1 d .
H41A H 0.2842 1.0516 0.2864 0.100 Uiso 1 1 calc R
H41B H 0.2357 1.1108 0.3059 0.100 Uiso 1 1 calc R
H41C H 0.2424 1.1276 0.2394 0.100 Uiso 1 1 calc R
C40 C 0.01316(16) 1.0199(2) 0.15548(18) 0.0556(9) Uani 1 1 d .
H40A H 0.0160 1.0839 0.1660 0.083 Uiso 1 1 calc R
H40B H -0.0140 0.9898 0.1741 0.083 Uiso 1 1 calc R
H40C H -0.0052 1.0126 0.1093 0.083 Uiso 1 1 calc R
C43 C 0.0000 0.5787(3) -0.2500 0.0566(13) Uani 1 2 d S
Cl1 Cl -0.06286(5) 0.64319(7) -0.24646(4) 0.0701(3) Uani 1 1 d .
H1 H -0.0204(18) 0.548(3) -0.2915(17) 0.085(13) Uiso 1 1 d .
O2 O 0.0000 0.6168(2) 0.2500 0.0423(8) Uani 1 2 d S
H2 H 0.0155(14) 0.6506(19) 0.2308(14) 0.038(9) Uiso 1 1 d .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
C1 P1 C7 110.69(12) . .
C1 P1 C13 110.21(13) . .
C7 P1 C13 107.98(13) . .
C1 P1 C19 108.45(13) . .
C7 P1 C19 106.64(13) . .
C13 P1 C19 112.82(13) . .
B1 O1 H1A 109.5 . .
C8 C7 C12 120.1(3) . .
C8 C7 P1 119.1(2) . .
C12 C7 P1 120.8(2) . .
C11 C10 C9 120.8(3) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C2 C1 C6 119.4(2) . .
C2 C1 P1 120.6(2) . .
C6 C1 P1 119.6(2) . .
C14 C13 C18 119.7(3) . .
C14 C13 P1 119.8(2) . .
C18 C13 P1 120.2(2) . .
C20 C19 C24 119.6(3) . .
C20 C19 P1 119.7(2) . .
C24 C19 P1 120.7(2) . .
C2 C3 C4 123.0(2) . .
C2 C3 H3A 118.5 . .
C4 C3 H3A 118.5 . .
C28 C29 C30 122.7(3) . .
C28 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C6 C5 C4 123.0(3) . .
C6 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
C26 C25 C30 115.5(2) . .
C26 C25 B1 122.5(3) . .
C30 C25 B1 121.7(2) . .
C35 C34 C39 115.1(3) . .
C35 C34 B1 128.8(2) . .
C39 C34 B1 116.0(2) . .
C5 C6 C1 119.3(2) . .
C5 C6 H6A 120.3 . .
C1 C6 H6A 120.3 . .
C36 C35 C34 121.6(3) . .
C36 C35 C40 114.1(3) . .
C34 C35 C40 124.3(3) . .
C27 C26 C25 121.3(3) . .
C27 C26 C31 116.0(3) . .
C25 C26 C31 122.6(3) . .
C29 C30 C25 121.2(3) . .
C29 C30 C33 115.8(3) . .
C25 C30 C33 123.0(2) . .
C7 C12 C11 119.2(3) . .
C7 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C3 C2 C1 119.5(2) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C21 C20 C19 119.4(3) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.3 . .
C3 C4 C5 115.5(2) . .
C3 C4 B1 124.1(2) . .
C5 C4 B1 120.4(2) . .
C38 C39 C34 121.2(3) . .
C38 C39 C42 115.5(3) . .
C34 C39 C42 123.2(3) . .
C13 C14 C15 120.6(3) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C28 C27 C26 122.8(3) . .
C28 C27 H27A 118.6 . .
C26 C27 H27A 118.6 . .
C17 C18 C13 119.2(3) . .
C17 C18 H18A 120.4 . .
C13 C18 H18A 120.4 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C9 C8 C7 119.8(3) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C23 C24 C19 120.0(3) . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C16 C15 C14 119.5(3) . .
C16 C15 H15A 120.2 . .
C14 C15 H15A 120.2 . .
C37 C38 C39 123.2(3) . .
C37 C38 H38A 118.4 . .
C39 C38 H38A 118.4 . .
C10 C9 C8 119.8(3) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C27 C28 C29 116.4(3) . .
C27 C28 C32 122.5(3) . .
C29 C28 C32 121.0(3) . .
O1 B1 C4 104.9(2) . .
O1 B1 C34 103.9(2) . .
C4 B1 C34 116.2(2) . .
O1 B1 C25 112.1(2) . .
C4 B1 C25 106.4(2) . .
C34 B1 C25 113.2(2) . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C22 C23 C24 120.5(3) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C18 C17 C16 120.5(3) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C37 C36 C35 122.5(3) . .
C37 C36 H36A 118.8 . .
C35 C36 H36A 118.8 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C15 C16 C17 120.4(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C38 C37 C36 116.4(3) . .
C38 C37 C41 121.9(3) . .
C36 C37 C41 121.6(3) . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Cl1 C43 Cl1 113.3(3) . 2_554
Cl1 C43 H1 102(2) . .
Cl1 C43 H1 108(2) 2_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.780(3) .
P1 C7 1.797(3) .
P1 C13 1.797(3) .
P1 C19 1.798(3) .
O1 B1 1.511(4) .
O1 H1A 0.8400 .
C7 C8 1.388(4) .
C7 C12 1.391(4) .
C10 C11 1.366(4) .
C10 C9 1.376(4) .
C10 H10A 0.9500 .
C1 C2 1.390(4) .
C1 C6 1.398(4) .
C13 C14 1.383(4) .
C13 C18 1.403(4) .
C19 C20 1.395(4) .
C19 C24 1.397(4) .
C3 C2 1.384(4) .
C3 C4 1.394(4) .
C3 H3A 0.9500 .
C29 C28 1.387(4) .
C29 C30 1.390(4) .
C29 H29A 0.9500 .
C5 C6 1.378(4) .
C5 C4 1.405(4) .
C5 H5A 0.9500 .
C25 C26 1.415(4) .
C25 C30 1.418(4) .
C25 B1 1.667(4) .
C34 C35 1.414(4) .
C34 C39 1.426(4) .
C34 B1 1.663(4) .
C6 H6A 0.9500 .
C35 C36 1.392(4) .
C35 C40 1.512(4) .
C26 C27 1.393(4) .
C26 C31 1.519(4) .
C30 C33 1.509(4) .
C12 C11 1.393(4) .
C12 H12A 0.9500 .
C2 H2A 0.9500 .
C20 C21 1.391(4) .
C20 H20A 0.9500 .
C4 B1 1.643(4) .
C39 C38 1.392(4) .
C39 C42 1.501(4) .
C14 C15 1.384(4) .
C14 H14A 0.9500 .
C27 C28 1.376(4) .
C27 H27A 0.9500 .
C18 C17 1.377(4) .
C18 H18A 0.9500 .
C11 H11A 0.9500 .
C8 C9 1.386(4) .
C8 H8A 0.9500 .
C24 C23 1.381(4) .
C24 H24A 0.9500 .
C15 C16 1.376(4) .
C15 H15A 0.9500 .
C38 C37 1.369(5) .
C38 H38A 0.9500 .
C9 H9A 0.9500 .
C28 C32 1.501(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C23 C22 1.371(4) .
C23 H23A 0.9500 .
C17 C16 1.388(5) .
C17 H17A 0.9500 .
C36 C37 1.391(5) .
C36 H36A 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C22 C21 1.384(4) .
C22 H22A 0.9500 .
C21 H21A 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C16 H16A 0.9500 .
C37 C41 1.499(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C43 Cl1 1.748(3) .
C43 Cl1 1.748(3) 2_554
C43 H1 0.99(4) .
O2 H2 0.83(3) .
