#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/24/7022497.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_7022497
loop_
_publ_author_name
'Stute, Annika'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Electronic control in frustrated Lewis pair chemistry: adduct formation
 of intramolecular FLP systems with -P(C(6)F(5))(2) Lewis base components.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4487
_journal_page_last               4499
_journal_paper_doi               10.1039/c2dt32806b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C34.5 H21 B F20 N P'
_chemical_formula_weight         871.30
_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                 124.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4280(7)
_cell_length_b                   20.0877(8)
_cell_length_c                   15.7738(4)
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     7125.5(4)
_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 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17145
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0500
_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)+(0.0575P)²+8.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4883
_reflns_number_total             5948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32806b.txt
_cod_data_source_block           erk6705
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34.50 H21 B F20 N P'
_cod_database_code               7022497
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20437(3) 0.06524(4) 0.11395(5) 0.04696(19) Uani 1 1 d . . .
B1 B 0.38224(13) 0.13958(15) 0.3044(2) 0.0433(7) Uani 1 1 d . . .
C1 C 0.26297(11) 0.12948(13) 0.1834(2) 0.0477(6) Uani 1 1 d . . .
H1 H 0.2641 0.1459 0.2437 0.057 Uiso 1 1 calc R . .
C2 C 0.32297(11) 0.09713(14) 0.2201(2) 0.0473(6) Uani 1 1 d . . .
H2A H 0.3236 0.0892 0.1595 0.057 Uiso 1 1 calc R . .
H2B H 0.3252 0.0536 0.2503 0.057 Uiso 1 1 calc R . .
C3 C 0.24473(14) 0.18623(16) 0.1051(2) 0.0643(8) Uani 1 1 d . . .
H3A H 0.2724 0.2230 0.1386 0.096 Uiso 1 1 calc R . .
H3B H 0.2049 0.2012 0.0797 0.096 Uiso 1 1 calc R . .
H3C H 0.2453 0.1703 0.0477 0.096 Uiso 1 1 calc R . .
C4 C 0.37439(11) 0.15819(13) 0.3961(2) 0.0450(6) Uani 1 1 d . . .
N1 N 0.36856(10) 0.16816(12) 0.46079(17) 0.0487(5) Uani 1 1 d . . .
C5 C 0.36464(14) 0.19035(16) 0.5459(2) 0.0571(7) Uani 1 1 d . . .
C6 C 0.3250(3) 0.2493(3) 0.5075(4) 0.141(2) Uani 1 1 d U . .
H6A H 0.2851 0.2360 0.4518 0.211 Uiso 1 1 calc R . .
H6B H 0.3397 0.2822 0.4821 0.211 Uiso 1 1 calc R . .
H6C H 0.3244 0.2684 0.5634 0.211 Uiso 1 1 calc R . .
C7 C 0.42779(19) 0.2091(2) 0.6333(3) 0.0979(13) Uani 1 1 d U . .
H7A H 0.4283 0.2252 0.6918 0.147 Uiso 1 1 calc R . .
H7B H 0.4421 0.2438 0.6100 0.147 Uiso 1 1 calc R . .
H7C H 0.4533 0.1703 0.6540 0.147 Uiso 1 1 calc R . .
C8 C 0.3440(3) 0.1331(3) 0.5772(4) 0.1219(18) Uani 1 1 d U . .
H8A H 0.3036 0.1217 0.5211 0.183 Uiso 1 1 calc R . .
H8B H 0.3452 0.1450 0.6379 0.183 Uiso 1 1 calc R . .
H8C H 0.3698 0.0952 0.5930 0.183 Uiso 1 1 calc R . .
C11 C 0.22776(12) 0.00074(13) 0.2133(2) 0.0498(6) Uani 1 1 d . . .
C12 C 0.23847(13) 0.01052(14) 0.3095(2) 0.0547(7) Uani 1 1 d . . .
F12 F 0.23024(9) 0.07180(9) 0.33498(13) 0.0723(5) Uani 1 1 d . . .
C13 C 0.25885(15) -0.03856(17) 0.3825(3) 0.0667(8) Uani 1 1 d . . .
F13 F 0.26973(12) -0.02536(12) 0.47579(17) 0.1004(7) Uani 1 1 d . . .
C14 C 0.26950(15) -0.10080(17) 0.3609(3) 0.0720(9) Uani 1 1 d . . .
F14 F 0.29030(12) -0.14890(11) 0.4328(2) 0.1093(8) Uani 1 1 d . . .
C15 C 0.25945(15) -0.11363(15) 0.2675(3) 0.0699(9) Uani 1 1 d . . .
F15 F 0.27021(11) -0.17425(9) 0.2467(2) 0.1047(8) Uani 1 1 d . . .
C16 C 0.23867(13) -0.06314(15) 0.1951(2) 0.0598(8) Uani 1 1 d . . .
F16 F 0.22973(11) -0.07807(10) 0.10389(17) 0.0868(6) Uani 1 1 d . . .
C21 C 0.13847(11) 0.09889(14) 0.10473(19) 0.0467(6) Uani 1 1 d . . .
C22 C 0.08562(13) 0.06651(15) 0.0345(2) 0.0528(7) Uani 1 1 d . . .
F22 F 0.08667(8) 0.00984(9) -0.00969(14) 0.0699(5) Uani 1 1 d . . .
C23 C 0.03080(13) 0.09001(18) 0.0052(2) 0.0621(8) Uani 1 1 d . . .
F23 F -0.01894(8) 0.05704(12) -0.06655(17) 0.0904(7) Uani 1 1 d . . .
C24 C 0.02765(14) 0.14733(17) 0.0475(2) 0.0622(8) Uani 1 1 d . . .
F24 F -0.02558(9) 0.17070(12) 0.01928(17) 0.0906(6) Uani 1 1 d . . .
C25 C 0.07834(15) 0.18032(15) 0.1197(2) 0.0589(8) Uani 1 1 d . . .
F25 F 0.07596(10) 0.23556(10) 0.16475(15) 0.0806(6) Uani 1 1 d . . .
C26 C 0.13281(13) 0.15609(14) 0.1475(2) 0.0521(7) Uani 1 1 d . . .
F26 F 0.18050(8) 0.19152(9) 0.21929(14) 0.0675(5) Uani 1 1 d . . .
C31 C 0.39141(11) 0.20795(14) 0.25885(19) 0.0469(6) Uani 1 1 d . . .
C32 C 0.38096(12) 0.27217(15) 0.2755(2) 0.0535(7) Uani 1 1 d . . .
F32 F 0.35854(9) 0.28301(8) 0.33190(14) 0.0679(5) Uani 1 1 d . . .
C33 C 0.39034(14) 0.32853(16) 0.2368(2) 0.0649(8) Uani 1 1 d . . .
F33 F 0.37769(10) 0.38924(10) 0.25500(17) 0.0900(6) Uani 1 1 d . . .
C34 C 0.41233(16) 0.3211(2) 0.1781(3) 0.0774(11) Uani 1 1 d . . .
F34 F 0.42334(12) 0.37579(13) 0.1419(2) 0.1169(9) Uani 1 1 d . . .
C35 C 0.42233(16) 0.2591(2) 0.1567(3) 0.0765(10) Uani 1 1 d . . .
F35 F 0.44298(12) 0.25157(15) 0.0972(2) 0.1154(9) Uani 1 1 d . . .
C36 C 0.41174(14) 0.20419(17) 0.1958(2) 0.0614(8) Uani 1 1 d . . .
F36 F 0.42224(10) 0.14385(11) 0.17137(15) 0.0819(6) Uani 1 1 d . . .
C41 C 0.44526(11) 0.09748(13) 0.3647(2) 0.0449(6) Uani 1 1 d . . .
C42 C 0.49600(12) 0.12402(14) 0.4511(2) 0.0517(6) Uani 1 1 d . . .
F42 F 0.49246(7) 0.18416(9) 0.48622(14) 0.0687(5) Uani 1 1 d . . .
C43 C 0.55092(13) 0.09388(18) 0.5055(2) 0.0649(8) Uani 1 1 d . . .
F43 F 0.59801(8) 0.12316(12) 0.58898(17) 0.0993(7) Uani 1 1 d . . .
C44 C 0.55684(13) 0.03329(17) 0.4735(3) 0.0625(8) Uani 1 1 d . . .
F44 F 0.60980(9) 0.00148(11) 0.52579(17) 0.0901(6) Uani 1 1 d . . .
C45 C 0.50875(15) 0.00423(16) 0.3889(3) 0.0636(8) Uani 1 1 d . . .
F45 F 0.51411(10) -0.05624(11) 0.35828(19) 0.0955(7) Uani 1 1 d . . .
C46 C 0.45441(13) 0.03632(15) 0.3358(2) 0.0559(7) Uani 1 1 d . . .
F46 F 0.40958(9) 0.00402(10) 0.25224(16) 0.0866(6) Uani 1 1 d . . .
C101 C 0.6003(5) 0.4482(6) 0.8081(9) 0.078(3) Uani 0.488(15) 1 d PDU A 1
H10A H 0.6368 0.4231 0.8372 0.118 Uiso 0.488(15) 1 calc PR A 1
H10B H 0.6073 0.4852 0.8533 0.118 Uiso 0.488(15) 1 calc PR A 1
H10C H 0.5872 0.4650 0.7405 0.118 Uiso 0.488(15) 1 calc PR A 1
C102 C 0.5515(5) 0.4021(5) 0.7973(8) 0.103(5) Uani 0.488(15) 1 d PDU A 1
H10D H 0.5427 0.3643 0.7513 0.123 Uiso 0.488(15) 1 calc PR A 1
H10E H 0.5624 0.3856 0.8646 0.123 Uiso 0.488(15) 1 calc PR A 1
C103 C 0.5000 0.4510(8) 0.7500 0.112(6) Uani 0.488(15) 2 d SPDU . 1
H10F H 0.5019 0.4791 0.8026 0.135 Uiso 0.244(8) 1 calc PR A 1
H10G H 0.4981 0.4791 0.6974 0.135 Uiso 0.244(8) 1 calc PR A 1
C111 C 0.5987(6) 0.4203(9) 0.8279(13) 0.133(6) Uani 0.512(15) 1 d PDU A 2
H11A H 0.6256 0.4552 0.8365 0.200 Uiso 0.512(15) 1 calc PR A 2
H11B H 0.6048 0.3811 0.7992 0.200 Uiso 0.512(15) 1 calc PR A 2
H11C H 0.6064 0.4095 0.8944 0.200 Uiso 0.512(15) 1 calc PR A 2
C112 C 0.5366(6) 0.4435(8) 0.7568(12) 0.175(7) Uani 0.512(15) 1 d PDU . 2
H11D H 0.5294 0.4832 0.7844 0.210 Uiso 0.512(15) 1 calc PR A 2
H11E H 0.5277 0.4542 0.6886 0.210 Uiso 0.512(15) 1 calc PR A 2
C113 C 0.5000 0.3872(5) 0.7500 0.077(4) Uani 0.512(15) 2 d SPDU . 2
H11F H 0.4821 0.3601 0.6873 0.093 Uiso 0.256(8) 1 calc PR A 2
H11G H 0.5179 0.3601 0.8127 0.093 Uiso 0.256(8) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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
C11 P1 C1 103.00(12) . .
C11 P1 C21 99.91(12) . .
C1 P1 C21 105.59(12) . .
C4 B1 C2 105.5(2) . .
C4 B1 C31 109.3(2) . .
C2 B1 C31 114.4(2) . .
C4 B1 C41 103.5(2) . .
C2 B1 C41 115.3(2) . .
C31 B1 C41 108.0(2) . .
C3 C1 C2 113.6(2) . .
C3 C1 P1 105.54(18) . .
C2 C1 P1 107.86(18) . .
C3 C1 H1 109.9 . .
C2 C1 H1 109.9 . .
P1 C1 H1 109.9 . .
C1 C2 B1 115.9(2) . .
C1 C2 H2A 108.3 . .
B1 C2 H2A 108.3 . .
C1 C2 H2B 108.3 . .
B1 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 B1 176.8(3) . .
C4 N1 C5 172.0(3) . .
N1 C5 C6 106.7(3) . .
N1 C5 C8 108.0(3) . .
C6 C5 C8 115.2(4) . .
N1 C5 C7 105.1(3) . .
C6 C5 C7 111.2(4) . .
C8 C5 C7 110.1(3) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C16 C11 C12 115.0(3) . .
C16 C11 P1 119.1(2) . .
C12 C11 P1 125.8(2) . .
F12 C12 C13 117.6(3) . .
F12 C12 C11 119.2(2) . .
C13 C12 C11 123.2(3) . .
F13 C13 C12 120.3(3) . .
F13 C13 C14 120.3(3) . .
C12 C13 C14 119.3(3) . .
F14 C14 C15 120.2(3) . .
F14 C14 C13 119.6(4) . .
C15 C14 C13 120.2(3) . .
F15 C15 C14 120.2(3) . .
F15 C15 C16 120.6(4) . .
C14 C15 C16 119.2(3) . .
F16 C16 C15 117.1(3) . .
F16 C16 C11 119.9(3) . .
C15 C16 C11 122.9(3) . .
C22 C21 C26 114.9(3) . .
C22 C21 P1 114.8(2) . .
C26 C21 P1 129.8(2) . .
F22 C22 C23 117.3(3) . .
F22 C22 C21 119.3(3) . .
C23 C22 C21 123.3(3) . .
F23 C23 C24 120.7(3) . .
F23 C23 C22 120.0(3) . .
C24 C23 C22 119.3(3) . .
F24 C24 C23 119.8(3) . .
F24 C24 C25 120.1(3) . .
C23 C24 C25 120.1(3) . .
F25 C25 C24 120.7(3) . .
F25 C25 C26 119.7(3) . .
C24 C25 C26 119.6(3) . .
F26 C26 C25 115.8(3) . .
F26 C26 C21 121.6(2) . .
C25 C26 C21 122.6(3) . .
C32 C31 C36 113.5(3) . .
C32 C31 B1 126.9(2) . .
C36 C31 B1 119.6(3) . .
F32 C32 C33 115.3(3) . .
F32 C32 C31 119.8(2) . .
C33 C32 C31 124.9(3) . .
F33 C33 C34 120.7(3) . .
F33 C33 C32 121.0(3) . .
C34 C33 C32 118.4(3) . .
F34 C34 C35 121.0(4) . .
F34 C34 C33 119.3(4) . .
C35 C34 C33 119.8(3) . .
F35 C35 C34 119.9(3) . .
F35 C35 C36 120.1(4) . .
C34 C35 C36 120.0(3) . .
F36 C36 C35 117.2(3) . .
F36 C36 C31 119.3(3) . .
C35 C36 C31 123.4(3) . .
C42 C41 C46 113.5(2) . .
C42 C41 B1 120.1(2) . .
C46 C41 B1 126.4(2) . .
F42 C42 C43 116.5(3) . .
F42 C42 C41 118.7(2) . .
C43 C42 C41 124.8(3) . .
F43 C43 C44 120.2(3) . .
F43 C43 C42 121.0(3) . .
C44 C43 C42 118.8(3) . .
F44 C44 C45 119.8(3) . .
F44 C44 C43 120.7(3) . .
C45 C44 C43 119.5(3) . .
F45 C45 C44 119.7(3) . .
F45 C45 C46 120.3(3) . .
C44 C45 C46 119.9(3) . .
F46 C46 C45 115.6(3) . .
F46 C46 C41 121.0(3) . .
C45 C46 C41 123.4(3) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C103 C102 C101 99.6(8) . .
C103 C102 H10D 111.8 . .
C101 C102 H10D 111.8 . .
C103 C102 H10E 111.8 . .
C101 C102 H10E 111.8 . .
H10D C102 H10E 109.6 . .
C102 C103 C102 99.4(14) 2_656 .
C102 C103 H10F 111.9 2_656 .
C102 C103 H10F 111.9 . .
C102 C103 H10G 111.9 2_656 .
C102 C103 H10G 111.9 . .
H10F C103 H10G 109.6 . .
C112 C111 H11A 109.5 . .
C112 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C112 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C113 C112 C111 104.7(13) . .
C113 C112 C112 50.1(7) . 2_656
C111 C112 C112 140.6(16) . 2_656
C113 C112 H11D 110.8 . .
C111 C112 H11D 110.8 . .
C112 C112 H11D 65.3 2_656 .
C113 C112 H11E 110.8 . .
C111 C112 H11E 110.8 . .
C112 C112 H11E 107.1 2_656 .
H11D C112 H11E 108.9 . .
C112 C113 C112 79.8(13) 2_656 .
C112 C113 H11F 115.3 2_656 .
C112 C113 H11F 115.3 . .
C112 C113 H11G 115.3 2_656 .
C112 C113 H11G 115.3 . .
H11F C113 H11G 112.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C11 1.842(3) .
P1 C1 1.853(3) .
P1 C21 1.856(3) .
B1 C4 1.623(4) .
B1 C2 1.632(4) .
B1 C31 1.635(4) .
B1 C41 1.651(4) .
C1 C3 1.539(4) .
C1 C2 1.541(4) .
C1 H1 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 N1 1.137(3) .
N1 C5 1.476(3) .
C5 C6 1.482(5) .
C5 C8 1.485(5) .
C5 C7 1.519(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C11 C16 1.385(4) .
C11 C12 1.385(4) .
C12 F12 1.353(3) .
C12 C13 1.369(4) .
C13 F13 1.349(4) .
C13 C14 1.371(5) .
C14 F14 1.344(4) .
C14 C15 1.359(5) .
C15 F15 1.337(4) .
C15 C16 1.383(5) .
C16 F16 1.347(4) .
C21 C22 1.383(4) .
C21 C26 1.385(4) .
C22 F22 1.344(3) .
C22 C23 1.379(4) .
C23 F23 1.346(4) .
C23 C24 1.358(5) .
C24 F24 1.344(3) .
C24 C25 1.362(5) .
C25 F25 1.340(3) .
C25 C26 1.382(4) .
C26 F26 1.343(3) .
C31 C32 1.379(4) .
C31 C36 1.393(4) .
C32 F32 1.358(3) .
C32 C33 1.379(4) .
C33 F33 1.343(4) .
C33 C34 1.372(5) .
C34 F34 1.349(4) .
C34 C35 1.360(6) .
C35 F35 1.354(4) .
C35 C36 1.374(5) .
C36 F36 1.352(4) .
C41 C42 1.381(4) .
C41 C46 1.383(4) .
C42 F42 1.355(3) .
C42 C43 1.376(4) .
C43 F43 1.342(4) .
C43 C44 1.363(5) .
C44 F44 1.352(3) .
C44 C45 1.358(5) .
C45 F45 1.346(4) .
C45 C46 1.382(4) .
C46 F46 1.347(3) .
C101 C102 1.555(12) .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C101 H10C 0.9700 .
C102 C103 1.520(12) .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 C102 1.520(12) 2_656
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C111 C112 1.480(13) .
C111 H11A 0.9700 .
C111 H11B 0.9700 .
C111 H11C 0.9700 .
C112 C113 1.474(13) .
C112 C112 1.89(3) 2_656
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C113 C112 1.474(13) 2_656
C113 H11F 0.9800 .
C113 H11G 0.9800 .
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_4
C11 P1 C1 C3 -178.1(2) .
C21 P1 C1 C3 -73.8(2) .
C11 P1 C1 C2 60.1(2) .
C21 P1 C1 C2 164.47(17) .
C3 C1 C2 B1 76.4(3) .
P1 C1 C2 B1 -166.98(18) .
C4 B1 C2 C1 51.7(3) .
C31 B1 C2 C1 -68.5(3) .
C41 B1 C2 C1 165.3(2) .
C2 B1 C4 N1 55(5) .
C31 B1 C4 N1 178(100) .
C41 B1 C4 N1 -67(5) .
B1 C4 N1 C5 164(4) .
C4 N1 C5 C6 61(2) .
C4 N1 C5 C8 -174.3(19) .
C4 N1 C5 C7 -57(2) .
C1 P1 C11 C16 -121.2(2) .
C21 P1 C11 C16 130.1(2) .
C1 P1 C11 C12 55.6(3) .
C21 P1 C11 C12 -53.1(3) .
C16 C11 C12 F12 178.6(3) .
P1 C11 C12 F12 1.6(4) .
C16 C11 C12 C13 0.6(4) .
P1 C11 C12 C13 -176.4(2) .
F12 C12 C13 F13 0.4(5) .
C11 C12 C13 F13 178.4(3) .
F12 C12 C13 C14 -178.0(3) .
C11 C12 C13 C14 0.0(5) .
F13 C13 C14 F14 0.7(5) .
C12 C13 C14 F14 179.1(3) .
F13 C13 C14 C15 -178.9(3) .
C12 C13 C14 C15 -0.5(5) .
F14 C14 C15 F15 0.0(5) .
C13 C14 C15 F15 179.6(3) .
F14 C14 C15 C16 -179.3(3) .
C13 C14 C15 C16 0.3(5) .
F15 C15 C16 F16 0.3(5) .
C14 C15 C16 F16 179.6(3) .
F15 C15 C16 C11 -178.9(3) .
C14 C15 C16 C11 0.4(5) .
C12 C11 C16 F16 -180.0(3) .
P1 C11 C16 F16 -2.8(4) .
C12 C11 C16 C15 -0.8(4) .
P1 C11 C16 C15 176.4(3) .
C11 P1 C21 C22 -88.3(2) .
C1 P1 C21 C22 165.1(2) .
C11 P1 C21 C26 100.7(3) .
C1 P1 C21 C26 -5.9(3) .
C26 C21 C22 F22 -178.8(2) .
P1 C21 C22 F22 8.8(3) .
C26 C21 C22 C23 2.6(4) .
P1 C21 C22 C23 -169.9(2) .
F22 C22 C23 F23 -1.2(4) .
C21 C22 C23 F23 177.5(3) .
F22 C22 C23 C24 -179.6(3) .
C21 C22 C23 C24 -1.0(5) .
F23 C23 C24 F24 1.5(5) .
C22 C23 C24 F24 179.9(3) .
F23 C23 C24 C25 -179.7(3) .
C22 C23 C24 C25 -1.3(5) .
F24 C24 C25 F25 1.2(4) .
C23 C24 C25 F25 -177.5(3) .
F24 C24 C25 C26 -179.5(3) .
C23 C24 C25 C26 1.7(5) .
F25 C25 C26 F26 -0.6(4) .
C24 C25 C26 F26 -179.9(3) .
F25 C25 C26 C21 179.3(2) .
C24 C25 C26 C21 0.1(4) .
C22 C21 C26 F26 177.8(2) .
P1 C21 C26 F26 -11.2(4) .
C22 C21 C26 C25 -2.1(4) .
P1 C21 C26 C25 168.9(2) .
C4 B1 C31 C32 -14.0(4) .
C2 B1 C31 C32 104.1(3) .
C41 B1 C31 C32 -126.0(3) .
C4 B1 C31 C36 166.1(2) .
C2 B1 C31 C36 -75.8(3) .
C41 B1 C31 C36 54.2(3) .
C36 C31 C32 F32 177.1(2) .
B1 C31 C32 F32 -2.7(4) .
C36 C31 C32 C33 -1.3(4) .
B1 C31 C32 C33 178.8(3) .
F32 C32 C33 F33 0.0(4) .
C31 C32 C33 F33 178.5(3) .
F32 C32 C33 C34 -179.3(3) .
C31 C32 C33 C34 -0.8(5) .
F33 C33 C34 F34 2.5(5) .
C32 C33 C34 F34 -178.2(3) .
F33 C33 C34 C35 -177.0(3) .
C32 C33 C34 C35 2.3(5) .
F34 C34 C35 F35 -0.8(6) .
C33 C34 C35 F35 178.8(3) .
F34 C34 C35 C36 178.9(3) .
C33 C34 C35 C36 -1.6(5) .
F35 C35 C36 F36 -0.6(5) .
C34 C35 C36 F36 179.7(3) .
F35 C35 C36 C31 179.0(3) .
C34 C35 C36 C31 -0.7(5) .
C32 C31 C36 F36 -178.3(3) .
B1 C31 C36 F36 1.5(4) .
C32 C31 C36 C35 2.1(4) .
B1 C31 C36 C35 -178.1(3) .
C4 B1 C41 C42 -52.4(3) .
C2 B1 C41 C42 -167.2(2) .
C31 B1 C41 C42 63.4(3) .
C4 B1 C41 C46 129.9(3) .
C2 B1 C41 C46 15.1(4) .
C31 B1 C41 C46 -114.3(3) .
C46 C41 C42 F42 179.5(2) .
B1 C41 C42 F42 1.5(4) .
C46 C41 C42 C43 -0.4(4) .
B1 C41 C42 C43 -178.4(3) .
F42 C42 C43 F43 0.2(5) .
C41 C42 C43 F43 -179.9(3) .
F42 C42 C43 C44 179.9(3) .
C41 C42 C43 C44 -0.1(5) .
F43 C43 C44 F44 0.9(5) .
C42 C43 C44 F44 -178.9(3) .
F43 C43 C44 C45 179.9(3) .
C42 C43 C44 C45 0.1(5) .
F44 C44 C45 F45 0.4(5) .
C43 C44 C45 F45 -178.6(3) .
F44 C44 C45 C46 179.4(3) .
C43 C44 C45 C46 0.4(5) .
F45 C45 C46 F46 -1.9(4) .
C44 C45 C46 F46 179.2(3) .
F45 C45 C46 C41 177.9(3) .
C44 C45 C46 C41 -1.0(5) .
C42 C41 C46 F46 -179.2(3) .
B1 C41 C46 F46 -1.4(4) .
C42 C41 C46 C45 1.0(4) .
B1 C41 C46 C45 178.9(3) .
C101 C102 C103 C102 159.5(9) 2_656
C111 C112 C113 C112 145.2(16) 2_656
