#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:15:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178427 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024884.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_4024884
loop_
_publ_author_name
'Aurélie Escalle'
'Xavier F. Le Goff'
'Pascal Le Floch'
_publ_contact_author_address
;Laboratoire DCPH
Ecole Polytechnique
Route de Saclay
F91128 Palaiseau
France
;
_publ_contact_author_email       xavier-frederic.legoff@polytechnique.edu
_publ_contact_author_fax         330169334440
_publ_contact_author_name        'Xavier F. Le Goff'
_publ_contact_author_phone       330169334413
_publ_section_title
;
Protonation of a Xantphos-Phosphole Ligand. Intramolecular Trapping of a
P-H Phospholium Salt
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7540
_journal_page_last               7543
_journal_paper_doi               10.1021/jo9014485
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C47 H37 O P2, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C49 H41 B Cl4 F4 O P2'
_chemical_formula_weight         936.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-06-29
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.610(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.311(1)
_cell_length_b                   18.352(1)
_cell_length_c                   21.109(1)
_cell_measurement_reflns_used    10395
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4507.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40423
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0580
_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)+(0.0830P)²+2.4901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                6955
_reflns_number_total             10298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9014485_si_002.cif
_cod_data_source_block           ae65
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P21/c     '
_cod_database_code               4024884
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 -0.05234(5) -0.56316(4) 0.16228(4) 0.02327(16) Uani 1 1 d . . .
P2 P 0.00954(5) -0.33521(3) 0.15238(4) 0.02111(16) Uani 1 1 d . . .
O1 O -0.18693(14) -0.42321(9) 0.12052(11) 0.0255(4) Uani 1 1 d . . .
C1 C -0.2366(2) -0.47702(14) 0.13834(15) 0.0247(5) Uani 1 1 d . . .
C2 C -0.1842(2) -0.54524(14) 0.15501(15) 0.0246(5) Uani 1 1 d . . .
C3 C -0.2340(2) -0.60190(16) 0.16985(17) 0.0326(6) Uani 1 1 d . . .
H3 H -0.2022 -0.6495 0.1802 0.039 Uiso 1 1 calc R . .
C4 C -0.3300(3) -0.58883(18) 0.16954(19) 0.0399(7) Uani 1 1 d . . .
H4 H -0.3642 -0.6278 0.1789 0.048 Uiso 1 1 calc R . .
C5 C -0.3760(2) -0.51988(17) 0.15583(18) 0.0378(7) Uani 1 1 d . . .
H5 H -0.4400 -0.5118 0.1575 0.045 Uiso 1 1 calc R . .
C6 C -0.3303(2) -0.46151(15) 0.13948(16) 0.0292(6) Uani 1 1 d . . .
C7 C -0.3812(2) -0.38448(17) 0.1215(2) 0.0405(7) Uani 1 1 d . . .
C8 C -0.2898(2) -0.32993(15) 0.13760(15) 0.0263(6) Uani 1 1 d . . .
C9 C -0.2937(2) -0.25603(15) 0.15086(16) 0.0298(6) Uani 1 1 d . . .
H9 H -0.3564 -0.2381 0.1503 0.036 Uiso 1 1 calc R . .
C10 C -0.2089(2) -0.20788(15) 0.16488(17) 0.0322(6) Uani 1 1 d . . .
H10 H -0.2148 -0.1578 0.1733 0.039 Uiso 1 1 calc R . .
C11 C -0.1159(2) -0.23216(15) 0.16668(16) 0.0290(6) Uani 1 1 d . . .
H11 H -0.0570 -0.1993 0.1774 0.035 Uiso 1 1 calc R . .
C12 C -0.1099(2) -0.30582(14) 0.15243(14) 0.0231(5) Uani 1 1 d . . .
C13 C -0.1973(2) -0.35255(14) 0.13718(14) 0.0235(5) Uani 1 1 d . . .
C14 C -0.4227(4) -0.3664(2) 0.1725(4) 0.0939(19) Uani 1 1 d . . .
H14A H -0.3580 -0.3699 0.2276 0.141 Uiso 1 1 calc R . .
H14B H -0.4828 -0.4009 0.1612 0.141 Uiso 1 1 calc R . .
H14C H -0.4538 -0.3168 0.1610 0.141 Uiso 1 1 calc R . .
C15 C -0.4805(3) -0.3809(2) 0.0343(3) 0.097(2) Uani 1 1 d . . .
H15A H -0.5076 -0.3305 0.0200 0.146 Uiso 1 1 calc R . .
H15B H -0.5437 -0.4120 0.0239 0.146 Uiso 1 1 calc R . .
H15C H -0.4535 -0.3978 0.0036 0.146 Uiso 1 1 calc R . .
C16 C -0.1971(2) -0.64354(14) -0.00359(16) 0.0278(6) Uani 1 1 d . . .
H16 H -0.1639 -0.6676 0.0449 0.033 Uiso 1 1 calc R . .
C17 C -0.2727(2) -0.68091(15) -0.07213(17) 0.0326(6) Uani 1 1 d . . .
H17 H -0.2904 -0.7304 -0.0702 0.039 Uiso 1 1 calc R . .
C18 C -0.3226(2) -0.64702(16) -0.14315(17) 0.0320(6) Uani 1 1 d . . .
H18 H -0.3737 -0.6732 -0.1901 0.038 Uiso 1 1 calc R . .
C19 C -0.2978(2) -0.57437(16) -0.14577(16) 0.0328(6) Uani 1 1 d . . .
H19 H -0.3330 -0.5505 -0.1945 0.039 Uiso 1 1 calc R . .
C20 C -0.2218(2) -0.53673(16) -0.07712(16) 0.0296(6) Uani 1 1 d . . .
H20 H -0.2054 -0.4870 -0.0793 0.036 Uiso 1 1 calc R . .
C21 C -0.1689(2) -0.57102(14) -0.00470(15) 0.0240(5) Uani 1 1 d . . .
C22 C -0.0886(2) -0.53047(14) 0.06840(14) 0.0227(5) Uani 1 1 d . . .
C23 C -0.0331(2) -0.46917(14) 0.07441(15) 0.0231(5) Uani 1 1 d . . .
H23 H -0.0394 -0.4492 0.0305 0.028 Uiso 1 1 calc R . .
C24 C 0.0394(2) -0.43334(13) 0.15271(14) 0.0213(5) Uani 1 1 d . . .
H24 H 0.116(2) -0.4263(15) 0.1692(16) 0.026 Uiso 1 1 d . . .
C25 C 0.04251(19) -0.48079(14) 0.21515(14) 0.0218(5) Uani 1 1 d . . .
H25 H 0.0097 -0.4521 0.2382 0.026 Uiso 1 1 calc R . .
C26 C 0.1636(2) -0.50486(13) 0.27995(15) 0.0236(5) Uani 1 1 d . . .
C27 C 0.2012(2) -0.50125(15) 0.35759(16) 0.0307(6) Uani 1 1 d . . .
H27 H 0.1503 -0.4851 0.3697 0.037 Uiso 1 1 calc R . .
C28 C 0.3126(3) -0.52112(16) 0.41682(17) 0.0401(7) Uani 1 1 d . . .
H28 H 0.3375 -0.5187 0.4695 0.048 Uiso 1 1 calc R . .
C29 C 0.3876(2) -0.54431(16) 0.40014(19) 0.0419(8) Uani 1 1 d . . .
H29 H 0.4645 -0.5566 0.4413 0.050 Uiso 1 1 calc R . .
C30 C 0.3513(2) -0.54964(15) 0.32384(19) 0.0367(7) Uani 1 1 d . . .
H30 H 0.4027 -0.5661 0.3122 0.044 Uiso 1 1 calc R . .
C31 C 0.2389(2) -0.53080(14) 0.26386(17) 0.0281(6) Uani 1 1 d . . .
H31 H 0.2134 -0.5357 0.2113 0.034 Uiso 1 1 calc R . .
C32 C -0.1859(2) -0.32995(15) -0.03619(16) 0.0308(6) Uani 1 1 d . . .
H32 H -0.1999 -0.3493 -0.0007 0.037 Uiso 1 1 calc R . .
C33 C -0.2700(2) -0.33576(16) -0.11565(17) 0.0373(7) Uani 1 1 d . . .
H33 H -0.3414 -0.3584 -0.1344 0.045 Uiso 1 1 calc R . .
C34 C -0.2492(3) -0.30835(18) -0.16766(18) 0.0433(8) Uani 1 1 d . . .
H34 H -0.3063 -0.3125 -0.2222 0.052 Uiso 1 1 calc R . .
C35 C -0.1459(3) -0.27512(19) -0.14031(18) 0.0452(8) Uani 1 1 d . . .
H35 H -0.1320 -0.2564 -0.1761 0.054 Uiso 1 1 calc R . .
C36 C -0.0622(3) -0.26881(18) -0.06098(18) 0.0389(7) Uani 1 1 d . . .
H36 H 0.0086 -0.2456 -0.0428 0.047 Uiso 1 1 calc R . .
C37 C -0.0808(2) -0.29606(14) -0.00756(15) 0.0263(6) Uani 1 1 d . . .
C38 C 0.0087(2) -0.28988(14) 0.07605(15) 0.0243(5) Uani 1 1 d . . .
C39 C 0.1060(2) -0.24932(15) 0.11319(16) 0.0286(6) Uani 1 1 d . . .
H39 H 0.1256 -0.2201 0.0854 0.034 Uiso 1 1 calc R . .
C40 C 0.1790(2) -0.25293(15) 0.19784(16) 0.0298(6) Uani 1 1 d . . .
H40 H 0.2501 -0.2276 0.2280 0.036 Uiso 1 1 calc R . .
C41 C 0.1408(2) -0.29394(14) 0.23157(15) 0.0255(5) Uani 1 1 d . . .
C42 C 0.1981(2) -0.30788(15) 0.31486(16) 0.0310(6) Uani 1 1 d . . .
C43 C 0.3188(3) -0.30871(17) 0.36505(19) 0.0443(8) Uani 1 1 d . . .
H43 H 0.3624 -0.3012 0.3448 0.053 Uiso 1 1 calc R . .
C44 C 0.3742(3) -0.32044(19) 0.4441(2) 0.0556(10) Uani 1 1 d . . .
H44 H 0.4559 -0.3207 0.4778 0.067 Uiso 1 1 calc R . .
C45 C 0.3124(3) -0.33167(19) 0.4745(2) 0.0576(11) Uani 1 1 d . . .
H45 H 0.3513 -0.3396 0.5288 0.069 Uiso 1 1 calc R . .
C46 C 0.1934(3) -0.33130(18) 0.42563(19) 0.0509(9) Uani 1 1 d . . .
H46 H 0.1506 -0.3394 0.4464 0.061 Uiso 1 1 calc R . .
C47 C 0.1363(3) -0.31902(16) 0.34606(17) 0.0392(7) Uani 1 1 d . . .
H47 H 0.0547 -0.3183 0.3129 0.047 Uiso 1 1 calc R . .
Cl1 Cl -0.40653(15) -0.42976(8) 0.35154(8) 0.1120(6) Uani 1 1 d . . .
Cl2 Cl -0.33530(17) -0.31893(9) 0.46911(9) 0.1249(7) Uani 1 1 d . . .
C48 C -0.3585(4) -0.3399(2) 0.3810(2) 0.0712(12) Uani 1 1 d . . .
H48A H -0.2860 -0.3329 0.3858 0.085 Uiso 1 1 calc R . .
H48B H -0.4164 -0.3059 0.3406 0.085 Uiso 1 1 calc R . .
Cl3 Cl 0.10393(16) 0.07499(8) 0.14190(11) 0.1294(7) Uani 1 1 d . . .
Cl4 Cl 0.01012(15) -0.06917(8) 0.09268(13) 0.1242(6) Uani 1 1 d . . .
C49 C 0.1303(5) -0.0134(3) 0.1275(3) 0.0956(16) Uani 1 1 d . . .
H49A H 0.1969 -0.0333 0.1772 0.115 Uiso 1 1 calc R . .
H49B H 0.1498 -0.0133 0.0895 0.115 Uiso 1 1 calc R . .
F1 F -0.52441(14) -0.18183(10) 0.17006(10) 0.0430(4) Uani 1 1 d . . .
F2 F -0.55932(14) -0.20396(9) 0.26064(10) 0.0409(4) Uani 1 1 d . . .
F3 F -0.69137(14) -0.14364(11) 0.14904(11) 0.0482(5) Uani 1 1 d . . .
F4 F -0.52185(15) -0.08860(9) 0.24225(11) 0.0439(4) Uani 1 1 d . . .
B1 B -0.5744(3) -0.15402(19) 0.20519(19) 0.0319(7) Uani 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 C22 102.77(11) . . ?
C2 P1 C25 104.79(11) . . ?
C22 P1 C25 91.75(11) . . ?
C12 P2 C41 110.65(12) . . ?
C12 P2 C38 110.51(12) . . ?
C41 P2 C38 95.51(12) . . ?
C12 P2 C24 120.75(11) . . ?
C41 P2 C24 106.99(11) . . ?
C38 P2 C24 109.45(12) . . ?
C13 O1 C1 116.93(19) . . ?
C6 C1 O1 120.8(2) . . ?
C6 C1 C2 124.3(2) . . ?
O1 C1 C2 114.9(2) . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 P1 123.92(19) . . ?
C3 C2 P1 118.9(2) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 C7 120.7(2) . . ?
C5 C6 C7 122.9(2) . . ?
C8 C7 C6 109.2(2) . . ?
C8 C7 C14 109.5(3) . . ?
C6 C7 C14 110.3(3) . . ?
C8 C7 C15 108.3(3) . . ?
C6 C7 C15 108.1(3) . . ?
C14 C7 C15 111.3(4) . . ?
C13 C8 C9 116.2(2) . . ?
C13 C8 C7 120.0(2) . . ?
C9 C8 C7 123.8(2) . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 P2 122.92(19) . . ?
C11 C12 P2 118.01(19) . . ?
O1 C13 C12 115.1(2) . . ?
O1 C13 C8 121.8(2) . . ?
C12 C13 C8 123.0(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C21 C16 H16 119.5 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 118.0(2) . . ?
C16 C21 C22 121.2(2) . . ?
C20 C21 C22 120.7(2) . . ?
C23 C22 C21 125.3(2) . . ?
C23 C22 P1 113.17(19) . . ?
C21 C22 P1 121.48(18) . . ?
C22 C23 C24 117.7(2) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C25 110.4(2) . . ?
C23 C24 P2 114.40(17) . . ?
C25 C24 P2 116.08(17) . . ?
C23 C24 H24 111.9(17) . . ?
C25 C24 H24 108.1(17) . . ?
P2 C24 H24 94.9(16) . . ?
C26 C25 C24 112.32(19) . . ?
C26 C25 P1 110.35(17) . . ?
C24 C25 P1 106.80(16) . . ?
C26 C25 H25 109.1 . . ?
C24 C25 H25 109.1 . . ?
P1 C25 H25 109.1 . . ?
C31 C26 C27 118.6(2) . . ?
C31 C26 C25 121.3(2) . . ?
C27 C26 C25 120.1(2) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.8(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C37 C32 H32 119.5 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 118.3(3) . . ?
C36 C37 C38 120.3(2) . . ?
C32 C37 C38 121.4(2) . . ?
C39 C38 C37 128.6(2) . . ?
C39 C38 P2 105.43(19) . . ?
C37 C38 P2 125.99(19) . . ?
C38 C39 C40 116.5(2) . . ?
C38 C39 H39 121.7 . . ?
C40 C39 H39 121.7 . . ?
C41 C40 C39 116.9(2) . . ?
C41 C40 H40 121.6 . . ?
C39 C40 H40 121.6 . . ?
C40 C41 C42 127.9(2) . . ?
C40 C41 P2 105.6(2) . . ?
C42 C41 P2 126.4(2) . . ?
C47 C42 C43 118.9(3) . . ?
C47 C42 C41 121.8(2) . . ?
C43 C42 C41 119.3(3) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 120.4(3) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
Cl2 C48 Cl1 112.3(2) . . ?
Cl2 C48 H48A 109.1 . . ?
Cl1 C48 H48A 109.1 . . ?
Cl2 C48 H48B 109.1 . . ?
Cl1 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
Cl3 C49 Cl4 111.0(3) . . ?
Cl3 C49 H49A 109.4 . . ?
Cl4 C49 H49A 109.4 . . ?
Cl3 C49 H49B 109.4 . . ?
Cl4 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
F4 B1 F3 110.4(3) . . ?
F4 B1 F1 109.8(2) . . ?
F3 B1 F1 109.5(3) . . ?
F4 B1 F2 109.0(2) . . ?
F3 B1 F2 109.0(2) . . ?
F1 B1 F2 109.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C2 1.832(2) . ?
P1 C22 1.832(3) . ?
P1 C25 1.900(3) . ?
P2 C12 1.792(2) . ?
P2 C41 1.800(3) . ?
P2 C38 1.807(3) . ?
P2 C24 1.850(3) . ?
O1 C13 1.374(3) . ?
O1 C1 1.390(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.395(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.533(4) . ?
C7 C8 1.521(4) . ?
C7 C14 1.538(5) . ?
C7 C15 1.538(5) . ?
C8 C13 1.392(3) . ?
C8 C9 1.393(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(4) . ?
C16 C21 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.480(4) . ?
C22 C23 1.341(4) . ?
C23 C24 1.498(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.559(3) . ?
C24 H24 0.95(3) . ?
C25 C26 1.519(3) . ?
C25 H25 1.0000 . ?
C26 C31 1.390(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.387(4) . ?
C32 C37 1.399(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.461(4) . ?
C38 C39 1.356(4) . ?
C39 C40 1.454(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.351(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.466(4) . ?
C42 C47 1.391(4) . ?
C42 C43 1.406(4) . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Cl1 C48 1.756(4) . ?
Cl2 C48 1.731(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl3 C49 1.733(5) . ?
Cl4 C49 1.753(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
F1 B1 1.392(4) . ?
F2 B1 1.401(4) . ?
F3 B1 1.391(4) . ?
F4 B1 1.391(4) . ?
