#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:52:57 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105566.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_7105566
loop_
_publ_author_name
'Chen, Chao'
'Fröhlich, Roland'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Remarkably variable reaction modes of frustrated Lewis pairs with
 non-conjugated terminal diacetylenes.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3580
_journal_page_last               3582
_journal_paper_doi               10.1039/b926830h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C52 H35 B F15 P'
_chemical_formula_weight         986.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.182(2)
_cell_angle_beta                 103.094(4)
_cell_angle_gamma                98.528(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6583(3)
_cell_length_b                   12.9039(5)
_cell_length_c                   17.8377(10)
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     2235.44(18)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29409
_diffrn_reflns_theta_full        66.83
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0429
_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)+(0.0534P)²+1.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                6557
_reflns_number_total             7651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926830h.txt
_cod_data_source_block           erk5199
_cod_original_cell_volume        2235.44(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105566
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22093(5) 0.61703(4) 0.29152(3) 0.03109(12) Uani 1 1 d . . .
B1 B 0.0488(2) 0.26409(17) 0.20689(12) 0.0307(4) Uani 1 1 d . . .
C1 C 0.16221(17) 0.47853(15) 0.21919(11) 0.0303(4) Uani 1 1 d . . .
C2 C 0.11073(17) 0.39821(15) 0.24517(11) 0.0297(4) Uani 1 1 d . . .
H2 H 0.1100 0.4262 0.2996 0.036 Uiso 1 1 calc R . .
C3 C 0.1822(2) 0.46970(16) 0.13572(11) 0.0380(4) Uani 1 1 d . . .
H3A H 0.2041 0.5446 0.1327 0.046 Uiso 1 1 calc R . .
H3B H 0.0984 0.4307 0.0941 0.046 Uiso 1 1 calc R . .
C4 C 0.2902(2) 0.40993(17) 0.11517(13) 0.0429(5) Uani 1 1 d . . .
H4A H 0.2920 0.4049 0.0596 0.051 Uiso 1 1 calc R . .
H4B H 0.3763 0.4539 0.1521 0.051 Uiso 1 1 calc R . .
C5 C 0.2696(2) 0.29371(17) 0.12193(13) 0.0410(5) Uani 1 1 d . . .
H5A H 0.3335 0.2557 0.1007 0.049 Uiso 1 1 calc R . .
H5B H 0.2853 0.2990 0.1793 0.049 Uiso 1 1 calc R . .
C6 C 0.1326(2) 0.22791(16) 0.07555(12) 0.0374(4) Uani 1 1 d . . .
H6 H 0.1144 0.1948 0.0190 0.045 Uiso 1 1 calc R . .
C7 C 0.03438(18) 0.21306(15) 0.10915(11) 0.0330(4) Uani 1 1 d . . .
C11 C 0.2101(2) 0.62295(15) 0.39274(12) 0.0375(4) Uani 1 1 d . . .
C12 C 0.3272(2) 0.64998(18) 0.45544(13) 0.0491(5) Uani 1 1 d . . .
H12 H 0.4090 0.6640 0.4444 0.059 Uiso 1 1 calc R . .
C13 C 0.3239(3) 0.6563(2) 0.53366(14) 0.0663(7) Uani 1 1 d . . .
H13 H 0.4031 0.6725 0.5752 0.080 Uiso 1 1 calc R . .
C14 C 0.2045(3) 0.6389(2) 0.55035(15) 0.0700(8) Uani 1 1 d . . .
H14 H 0.2019 0.6425 0.6033 0.084 Uiso 1 1 calc R . .
C15 C 0.0886(3) 0.61628(18) 0.48982(15) 0.0590(7) Uani 1 1 d . . .
H15 H 0.0078 0.6063 0.5027 0.071 Uiso 1 1 calc R . .
C16 C 0.0872(2) 0.60758(16) 0.40991(13) 0.0426(5) Uani 1 1 d . . .
C17 C -0.0446(2) 0.5859(2) 0.34849(16) 0.0544(6) Uani 1 1 d . . .
H17A H -0.1129 0.5472 0.3652 0.082 Uiso 1 1 calc R . .
H17B H -0.0416 0.5409 0.2957 0.082 Uiso 1 1 calc R . .
H17C H -0.0642 0.6558 0.3451 0.082 Uiso 1 1 calc R . .
C21 C 0.39049(18) 0.66487(16) 0.29299(11) 0.0358(4) Uani 1 1 d . . .
C22 C 0.4204(2) 0.75901(17) 0.27049(13) 0.0433(5) Uani 1 1 d . . .
H22 H 0.3541 0.7972 0.2582 0.052 Uiso 1 1 calc R . .
C23 C 0.5459(2) 0.7970(2) 0.26601(14) 0.0528(6) Uani 1 1 d . . .
H23 H 0.5651 0.8609 0.2515 0.063 Uiso 1 1 calc R . .
C24 C 0.6419(2) 0.7404(2) 0.28292(15) 0.0613(7) Uani 1 1 d . . .
H24 H 0.7276 0.7657 0.2801 0.074 Uiso 1 1 calc R . .
C25 C 0.6131(2) 0.6463(2) 0.30406(15) 0.0562(6) Uani 1 1 d . . .
H25 H 0.6802 0.6082 0.3147 0.067 Uiso 1 1 calc R . .
C26 C 0.4889(2) 0.60584(18) 0.31015(12) 0.0430(5) Uani 1 1 d . . .
C27 C 0.4686(2) 0.5020(2) 0.33332(15) 0.0531(6) Uani 1 1 d . . .
H27A H 0.4811 0.4408 0.2917 0.080 Uiso 1 1 calc R . .
H27B H 0.3796 0.4850 0.3382 0.080 Uiso 1 1 calc R . .
H27C H 0.5320 0.5132 0.3850 0.080 Uiso 1 1 calc R . .
C31 C 0.1219(2) 0.70821(16) 0.25969(14) 0.0410(5) Uani 1 1 d . . .
C34 C -0.0451(3) 0.8358(3) 0.2089(3) 0.0838(11) Uani 1 1 d . . .
H34 H -0.1011 0.8797 0.1919 0.101 Uiso 1 1 calc R . .
C35 C 0.0500(3) 0.8784(2) 0.2816(2) 0.0745(9) Uani 1 1 d . . .
H35 H 0.0574 0.9516 0.3139 0.089 Uiso 1 1 calc R . .
C33 C -0.0598(3) 0.7288(3) 0.1603(2) 0.0713(8) Uani 1 1 d . . .
H33 H -0.1254 0.6993 0.1100 0.086 Uiso 1 1 calc R . .
C32 C 0.0234(2) 0.6648(2) 0.18625(15) 0.0516(6) Uani 1 1 d . . .
H32 H 0.0130 0.5912 0.1537 0.062 Uiso 1 1 calc R . .
C36 C 0.1370(2) 0.81793(18) 0.31012(17) 0.0544(6) Uani 1 1 d . . .
C37 C 0.2364(3) 0.8709(2) 0.39153(18) 0.0713(8) Uani 1 1 d . . .
H37A H 0.2445 0.9505 0.4082 0.107 Uiso 1 1 calc R . .
H37B H 0.3214 0.8549 0.3881 0.107 Uiso 1 1 calc R . .
H37C H 0.2079 0.8419 0.4311 0.107 Uiso 1 1 calc R . .
C41 C 0.14862(18) 0.21251(15) 0.26676(11) 0.0334(4) Uani 1 1 d . . .
C42 C 0.1822(2) 0.25720(17) 0.35111(12) 0.0406(5) Uani 1 1 d . . .
F42 F 0.11827(14) 0.33225(10) 0.38684(7) 0.0538(3) Uani 1 1 d . . .
C43 C 0.2752(2) 0.22876(19) 0.40509(14) 0.0525(6) Uani 1 1 d . . .
F43 F 0.30391(17) 0.28045(13) 0.48589(8) 0.0785(5) Uani 1 1 d . . .
C44 C 0.3378(2) 0.1483(2) 0.37578(17) 0.0568(6) Uani 1 1 d . . .
F44 F 0.42961(15) 0.11983(14) 0.42696(12) 0.0863(6) Uani 1 1 d . . .
C45 C 0.3046(2) 0.09637(19) 0.29390(17) 0.0513(6) Uani 1 1 d . . .
F45 F 0.36161(14) 0.01390(12) 0.26349(11) 0.0736(5) Uani 1 1 d . . .
C46 C 0.2131(2) 0.12859(17) 0.24182(13) 0.0410(5) Uani 1 1 d . . .
F46 F 0.18910(14) 0.07145(11) 0.16251(8) 0.0583(4) Uani 1 1 d . . .
C51 C -0.10115(18) 0.24632(14) 0.22063(10) 0.0302(4) Uani 1 1 d . . .
C52 C -0.15542(18) 0.17173(15) 0.25429(11) 0.0336(4) Uani 1 1 d . . .
F52 F -0.08363(11) 0.10477(9) 0.28198(8) 0.0464(3) Uani 1 1 d . . .
C53 C -0.28203(19) 0.15884(16) 0.26222(12) 0.0381(4) Uani 1 1 d . . .
F53 F -0.32629(13) 0.08549(11) 0.29621(9) 0.0589(4) Uani 1 1 d . . .
C54 C -0.36272(19) 0.22325(17) 0.23671(12) 0.0397(5) Uani 1 1 d . . .
F54 F -0.48434(12) 0.21545(12) 0.24675(9) 0.0584(3) Uani 1 1 d . . .
C55 C -0.31567(18) 0.29808(16) 0.20265(12) 0.0377(4) Uani 1 1 d . . .
F55 F -0.39343(12) 0.36221(11) 0.17776(9) 0.0566(3) Uani 1 1 d . . .
C56 C -0.18977(18) 0.30689(15) 0.19449(11) 0.0328(4) Uani 1 1 d . . .
F56 F -0.15261(11) 0.37959(9) 0.15708(7) 0.0423(3) Uani 1 1 d . . .
C61 C -0.09894(19) 0.14998(16) 0.05234(11) 0.0385(4) Uani 1 1 d . . .
C62 C -0.1632(2) 0.05176(18) 0.05716(13) 0.0483(5) Uani 1 1 d . . .
F62 F -0.10168(15) 0.00831(10) 0.11179(9) 0.0618(4) Uani 1 1 d . . .
C63 C -0.2880(3) -0.0047(2) 0.00955(17) 0.0637(7) Uani 1 1 d . . .
F63 F -0.34574(17) -0.09953(13) 0.01802(12) 0.0955(6) Uani 1 1 d . . .
C64 C -0.3539(2) 0.0357(3) -0.04723(17) 0.0736(9) Uani 1 1 d . . .
F64 F -0.47632(15) -0.01896(19) -0.09527(12) 0.1159(8) Uani 1 1 d . . .
C65 C -0.2950(3) 0.1320(3) -0.05495(14) 0.0665(8) Uani 1 1 d . . .
F65 F -0.35879(18) 0.17414(19) -0.10984(10) 0.1034(7) Uani 1 1 d . . .
C66 C -0.1688(2) 0.1879(2) -0.00597(13) 0.0491(5) Uani 1 1 d . . .
F66 F -0.11679(15) 0.28388(13) -0.01488(8) 0.0658(4) Uani 1 1 d . . .
C71 C -0.3990(3) 0.5276(3) 0.06985(18) 0.0740(8) Uani 1 1 d . . .
H71 H -0.3298 0.5470 0.1180 0.089 Uiso 1 1 calc R . .
C72 C -0.4248(3) 0.4265(3) 0.01316(18) 0.0763(8) Uani 1 1 d . . .
H72 H -0.3733 0.3754 0.0218 0.092 Uiso 1 1 calc R . .
C73 C -0.5259(4) 0.3989(3) -0.05671(18) 0.0807(9) Uani 1 1 d . . .
H73 H -0.5438 0.3287 -0.0960 0.097 Uiso 1 1 calc R . .
C81 C 0.1030(4) 0.0907(3) 0.53148(18) 0.0815(9) Uani 1 1 d . . .
H81 H 0.1740 0.1530 0.5530 0.098 Uiso 1 1 calc R . .
C82 C -0.0050(4) 0.0880(2) 0.47191(18) 0.0813(9) Uani 1 1 d . . .
H82 H -0.0085 0.1486 0.4527 0.098 Uiso 1 1 calc R . .
C83 C -0.1080(4) -0.0031(3) 0.44021(18) 0.0824(9) Uani 1 1 d . . .
H83 H -0.1821 -0.0054 0.3990 0.099 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C1 P1 C21 107.13(8) . . ?
C1 P1 C31 110.14(9) . . ?
C21 P1 C31 109.31(9) . . ?
C1 P1 C11 112.72(8) . . ?
C21 P1 C11 110.89(9) . . ?
C31 P1 C11 106.64(9) . . ?
C2 B1 C7 113.50(15) . . ?
C2 B1 C51 105.20(14) . . ?
C7 B1 C51 108.79(15) . . ?
C2 B1 C41 103.47(14) . . ?
C7 B1 C41 115.08(15) . . ?
C51 B1 C41 110.29(14) . . ?
C2 C1 C3 128.91(17) . . ?
C2 C1 P1 117.46(14) . . ?
C3 C1 P1 113.61(13) . . ?
C1 C2 B1 136.82(16) . . ?
C1 C2 H2 111.6 . . ?
B1 C2 H2 111.6 . . ?
C1 C3 C4 115.22(16) . . ?
C1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 112.98(16) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 111.20(17) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 124.24(17) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C61 116.81(17) . . ?
C6 C7 B1 124.41(17) . . ?
C61 C7 B1 118.70(16) . . ?
C12 C11 C16 119.83(19) . . ?
C12 C11 P1 118.56(16) . . ?
C16 C11 P1 121.49(16) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.5(2) . . ?
C15 C16 C17 118.1(2) . . ?
C11 C16 C17 124.43(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 119.85(18) . . ?
C22 C21 P1 117.85(15) . . ?
C26 C21 P1 122.13(15) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 122.5(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 117.0(2) . . ?
C25 C26 C27 117.9(2) . . ?
C21 C26 C27 125.05(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 120.3(2) . . ?
C32 C31 P1 117.95(16) . . ?
C36 C31 P1 121.61(18) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 122.7(3) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C35 C36 C31 116.7(3) . . ?
C35 C36 C37 118.9(2) . . ?
C31 C36 C37 124.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 111.91(18) . . ?
C46 C41 B1 126.82(17) . . ?
C42 C41 B1 121.17(16) . . ?
F42 C42 C43 114.62(19) . . ?
F42 C42 C41 120.16(17) . . ?
C43 C42 C41 125.2(2) . . ?
F43 C43 C44 120.3(2) . . ?
F43 C43 C42 120.3(2) . . ?
C44 C43 C42 119.4(2) . . ?
F44 C44 C45 120.8(2) . . ?
F44 C44 C43 120.5(3) . . ?
C45 C44 C43 118.7(2) . . ?
F45 C45 C44 119.9(2) . . ?
F45 C45 C46 119.8(2) . . ?
C44 C45 C46 120.2(2) . . ?
F46 C46 C45 114.57(19) . . ?
F46 C46 C41 120.96(18) . . ?
C45 C46 C41 124.5(2) . . ?
C52 C51 C56 112.50(16) . . ?
C52 C51 B1 127.17(16) . . ?
C56 C51 B1 120.30(15) . . ?
F52 C52 C53 114.97(16) . . ?
F52 C52 C51 120.53(16) . . ?
C53 C52 C51 124.50(17) . . ?
F53 C53 C54 119.62(17) . . ?
F53 C53 C52 120.68(18) . . ?
C54 C53 C52 119.69(17) . . ?
F54 C54 C55 120.31(18) . . ?
F54 C54 C53 120.84(18) . . ?
C55 C54 C53 118.83(17) . . ?
F55 C55 C54 119.48(17) . . ?
F55 C55 C56 120.88(17) . . ?
C54 C55 C56 119.64(18) . . ?
F56 C56 C55 116.00(16) . . ?
F56 C56 C51 119.18(16) . . ?
C55 C56 C51 124.82(17) . . ?
C62 C61 C66 115.2(2) . . ?
C62 C61 C7 121.99(19) . . ?
C66 C61 C7 122.72(19) . . ?
F62 C62 C63 117.3(2) . . ?
F62 C62 C61 119.13(19) . . ?
C63 C62 C61 123.6(2) . . ?
F63 C63 C64 120.0(3) . . ?
F63 C63 C62 120.7(3) . . ?
C64 C63 C62 119.4(3) . . ?
F64 C64 C65 120.0(3) . . ?
F64 C64 C63 120.4(3) . . ?
C65 C64 C63 119.5(2) . . ?
F65 C65 C64 120.6(3) . . ?
F65 C65 C66 119.3(3) . . ?
C64 C65 C66 120.1(3) . . ?
F66 C66 C61 120.28(19) . . ?
F66 C66 C65 117.6(2) . . ?
C61 C66 C65 122.1(2) . . ?
C72 C71 C73 119.7(3) . 2_465 ?
C72 C71 H71 120.2 . . ?
C73 C71 H71 120.2 2_465 . ?
C71 C72 C73 119.7(3) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C71 C73 C72 120.6(3) 2_465 . ?
C71 C73 H73 119.7 2_465 . ?
C72 C73 H73 119.7 . . ?
C83 C81 C82 120.2(3) 2_556 . ?
C83 C81 H81 119.9 2_556 . ?
C82 C81 H81 119.9 . . ?
C81 C82 C83 119.9(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C83 C82 119.9(3) 2_556 . ?
C81 C83 H83 120.1 2_556 . ?
C82 C83 H83 120.1 . . ?
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 C1 1.8076(18) . ?
P1 C21 1.8129(19) . ?
P1 C31 1.814(2) . ?
P1 C11 1.8165(19) . ?
B1 C2 1.642(3) . ?
B1 C7 1.645(3) . ?
B1 C51 1.663(3) . ?
B1 C41 1.676(3) . ?
C1 C2 1.343(3) . ?
C1 C3 1.527(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.533(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.525(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.494(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.334(3) . ?
C6 H6 0.9400 . ?
C7 C61 1.501(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.506(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 C22 1.398(3) . ?
C21 C26 1.412(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.509(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C31 C32 1.387(3) . ?
C31 C36 1.413(3) . ?
C34 C35 1.361(5) . ?
C34 C33 1.375(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9400 . ?
C33 C32 1.389(3) . ?
C33 H33 0.9400 . ?
C32 H32 0.9400 . ?
C36 C37 1.495(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C46 1.391(3) . ?
C41 C42 1.391(3) . ?
C42 F42 1.363(2) . ?
C42 C43 1.385(3) . ?
C43 F43 1.349(3) . ?
C43 C44 1.363(4) . ?
C44 F44 1.347(3) . ?
C44 C45 1.363(4) . ?
C45 F45 1.348(3) . ?
C45 C46 1.382(3) . ?
C46 F46 1.345(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.394(3) . ?
C52 F52 1.356(2) . ?
C52 C53 1.379(3) . ?
C53 F53 1.343(2) . ?
C53 C54 1.372(3) . ?
C54 F54 1.341(2) . ?
C54 C55 1.369(3) . ?
C55 F55 1.345(2) . ?
C55 C56 1.374(3) . ?
C56 F56 1.357(2) . ?
C61 C62 1.383(3) . ?
C61 C66 1.384(3) . ?
C62 F62 1.348(3) . ?
C62 C63 1.370(3) . ?
C63 F63 1.349(3) . ?
C63 C64 1.368(5) . ?
C64 F64 1.348(3) . ?
C64 C65 1.364(5) . ?
C65 F65 1.350(3) . ?
C65 C66 1.386(4) . ?
C66 F66 1.346(3) . ?
C71 C72 1.354(4) . ?
C71 C73 1.363(4) 2_465 ?
C71 H71 0.9400 . ?
C72 C73 1.368(4) . ?
C72 H72 0.9400 . ?
C73 C71 1.363(4) 2_465 ?
C73 H73 0.9400 . ?
C81 C83 1.362(5) 2_556 ?
C81 C82 1.367(5) . ?
C81 H81 0.9400 . ?
C82 C83 1.368(5) . ?
C82 H82 0.9400 . ?
C83 C81 1.362(5) 2_556 ?
C83 H83 0.9400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C1 C2 126.19(15) . . . . ?
C31 P1 C1 C2 -115.02(15) . . . . ?
C11 P1 C1 C2 3.95(17) . . . . ?
C21 P1 C1 C3 -52.39(15) . . . . ?
C31 P1 C1 C3 66.40(15) . . . . ?
C11 P1 C1 C3 -174.63(13) . . . . ?
C3 C1 C2 B1 -0.1(3) . . . . ?
P1 C1 C2 B1 -178.47(17) . . . . ?
C7 B1 C2 C1 -5.7(3) . . . . ?
C51 B1 C2 C1 -124.5(2) . . . . ?
C41 B1 C2 C1 119.8(2) . . . . ?
C2 C1 C3 C4 -70.2(3) . . . . ?
P1 C1 C3 C4 108.16(16) . . . . ?
C1 C3 C4 C5 55.5(2) . . . . ?
C3 C4 C5 C6 51.0(2) . . . . ?
C4 C5 C6 C7 -99.3(2) . . . . ?
C5 C6 C7 C61 176.49(18) . . . . ?
C5 C6 C7 B1 -0.4(3) . . . . ?
C2 B1 C7 C6 52.9(2) . . . . ?
C51 B1 C7 C6 169.62(17) . . . . ?
C41 B1 C7 C6 -66.1(2) . . . . ?
C2 B1 C7 C61 -123.96(18) . . . . ?
C51 B1 C7 C61 -7.2(2) . . . . ?
C41 B1 C7 C61 117.09(18) . . . . ?
C1 P1 C11 C12 113.40(16) . . . . ?
C21 P1 C11 C12 -6.71(19) . . . . ?
C31 P1 C11 C12 -125.62(17) . . . . ?
C1 P1 C11 C16 -70.48(17) . . . . ?
C21 P1 C11 C16 169.41(15) . . . . ?
C31 P1 C11 C16 50.50(18) . . . . ?
C16 C11 C12 C13 3.3(3) . . . . ?
P1 C11 C12 C13 179.51(19) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C12 C11 C16 C15 -2.4(3) . . . . ?
P1 C11 C16 C15 -178.45(15) . . . . ?
C12 C11 C16 C17 175.7(2) . . . . ?
P1 C11 C16 C17 -0.4(3) . . . . ?
C1 P1 C21 C22 118.99(16) . . . . ?
C31 P1 C21 C22 -0.33(19) . . . . ?
C11 P1 C21 C22 -117.63(16) . . . . ?
C1 P1 C21 C26 -56.31(18) . . . . ?
C31 P1 C21 C26 -175.64(16) . . . . ?
C11 P1 C21 C26 67.07(18) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
P1 C21 C22 C23 -176.56(16) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
P1 C21 C26 C25 175.68(16) . . . . ?
C22 C21 C26 C27 -178.7(2) . . . . ?
P1 C21 C26 C27 -3.5(3) . . . . ?
C1 P1 C31 C32 -2.99(19) . . . . ?
C21 P1 C31 C32 114.46(17) . . . . ?
C11 P1 C31 C32 -125.61(17) . . . . ?
C1 P1 C31 C36 172.57(16) . . . . ?
C21 P1 C31 C36 -69.98(19) . . . . ?
C11 P1 C31 C36 49.95(19) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C35 C34 C33 C32 0.1(4) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
P1 C31 C32 C33 176.99(18) . . . . ?
C34 C33 C32 C31 -1.0(4) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C34 C35 C36 C37 -178.7(2) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
P1 C31 C36 C35 -176.20(17) . . . . ?
C32 C31 C36 C37 177.7(2) . . . . ?
P1 C31 C36 C37 2.2(3) . . . . ?
C2 B1 C41 C46 -128.02(19) . . . . ?
C7 B1 C41 C46 -3.6(3) . . . . ?
C51 B1 C41 C46 119.90(19) . . . . ?
C2 B1 C41 C42 48.0(2) . . . . ?
C7 B1 C41 C42 172.34(17) . . . . ?
C51 B1 C41 C42 -64.1(2) . . . . ?
C46 C41 C42 F42 -173.09(17) . . . . ?
B1 C41 C42 F42 10.4(3) . . . . ?
C46 C41 C42 C43 4.3(3) . . . . ?
B1 C41 C42 C43 -172.20(18) . . . . ?
F42 C42 C43 F43 -5.0(3) . . . . ?
C41 C42 C43 F43 177.43(19) . . . . ?
F42 C42 C43 C44 175.17(19) . . . . ?
C41 C42 C43 C44 -2.4(3) . . . . ?
F43 C43 C44 F44 -0.4(3) . . . . ?
C42 C43 C44 F44 179.36(19) . . . . ?
F43 C43 C44 C45 178.8(2) . . . . ?
C42 C43 C44 C45 -1.4(3) . . . . ?
F44 C44 C45 F45 1.5(3) . . . . ?
C43 C44 C45 F45 -177.73(19) . . . . ?
F44 C44 C45 C46 -178.04(19) . . . . ?
C43 C44 C45 C46 2.7(3) . . . . ?
F45 C45 C46 F46 0.2(3) . . . . ?
C44 C45 C46 F46 179.72(19) . . . . ?
F45 C45 C46 C41 -179.98(18) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C42 C41 C46 F46 176.92(17) . . . . ?
B1 C41 C46 F46 -6.8(3) . . . . ?
C42 C41 C46 C45 -2.9(3) . . . . ?
B1 C41 C46 C45 173.40(18) . . . . ?
C2 B1 C51 C52 -130.46(18) . . . . ?
C7 B1 C51 C52 107.6(2) . . . . ?
C41 B1 C51 C52 -19.5(2) . . . . ?
C2 B1 C51 C56 52.1(2) . . . . ?
C7 B1 C51 C56 -69.8(2) . . . . ?
C41 B1 C51 C56 163.07(16) . . . . ?
C56 C51 C52 F52 179.13(16) . . . . ?
B1 C51 C52 F52 1.5(3) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
B1 C51 C52 C53 -178.26(18) . . . . ?
F52 C52 C53 F53 0.8(3) . . . . ?
C51 C52 C53 F53 -179.35(18) . . . . ?
F52 C52 C53 C54 179.46(17) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
F53 C53 C54 F54 1.3(3) . . . . ?
C52 C53 C54 F54 -177.30(18) . . . . ?
F53 C53 C54 C55 179.60(18) . . . . ?
C52 C53 C54 C55 1.0(3) . . . . ?
F54 C54 C55 F55 -1.4(3) . . . . ?
C53 C54 C55 F55 -179.65(18) . . . . ?
F54 C54 C55 C56 178.50(18) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
F55 C55 C56 F56 -2.8(3) . . . . ?
C54 C55 C56 F56 177.32(17) . . . . ?
F55 C55 C56 C51 178.06(17) . . . . ?
C54 C55 C56 C51 -1.8(3) . . . . ?
C52 C51 C56 F56 -177.16(15) . . . . ?
B1 C51 C56 F56 0.6(2) . . . . ?
C52 C51 C56 C55 2.0(3) . . . . ?
B1 C51 C56 C55 179.74(17) . . . . ?
C6 C7 C61 C62 119.3(2) . . . . ?
B1 C7 C61 C62 -63.6(2) . . . . ?
C6 C7 C61 C66 -63.6(3) . . . . ?
B1 C7 C61 C66 113.5(2) . . . . ?
C66 C61 C62 F62 179.34(18) . . . . ?
C7 C61 C62 F62 -3.4(3) . . . . ?
C66 C61 C62 C63 -1.2(3) . . . . ?
C7 C61 C62 C63 176.09(19) . . . . ?
F62 C62 C63 F63 0.3(3) . . . . ?
C61 C62 C63 F63 -179.18(19) . . . . ?
F62 C62 C63 C64 -179.5(2) . . . . ?
C61 C62 C63 C64 1.1(3) . . . . ?
F63 C63 C64 F64 -0.3(3) . . . . ?
C62 C63 C64 F64 179.4(2) . . . . ?
F63 C63 C64 C65 179.6(2) . . . . ?
C62 C63 C64 C65 -0.7(4) . . . . ?
F64 C64 C65 F65 0.8(4) . . . . ?
C63 C64 C65 F65 -179.1(2) . . . . ?
F64 C64 C65 C66 -179.6(2) . . . . ?
C63 C64 C65 C66 0.5(4) . . . . ?
C62 C61 C66 F66 178.68(18) . . . . ?
C7 C61 C66 F66 1.4(3) . . . . ?
C62 C61 C66 C65 1.0(3) . . . . ?
C7 C61 C66 C65 -176.28(19) . . . . ?
F65 C65 C66 F66 1.2(3) . . . . ?
C64 C65 C66 F66 -178.4(2) . . . . ?
F65 C65 C66 C61 179.0(2) . . . . ?
C64 C65 C66 C61 -0.7(4) . . . . ?
C73 C71 C72 C73 -0.1(5) 2_465 . . . ?
C71 C72 C73 C71 0.1(5) . . . 2_465 ?
C83 C81 C82 C83 -0.4(5) 2_556 . . . ?
C81 C82 C83 C81 0.4(5) . . . 2_556 ?
