#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:25:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178715 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/26/4082688.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_4082688
loop_
_publ_author_name
'Mohr, Jens'
'Durmaz, Mustafa'
'Irran, Elisabeth'
'Oestreich, Martin'
_publ_section_title
;
 Tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane, a Partially Fluorinated
 Boron Lewis Acid with Fluorination Distal to the Boron Atom
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1108
_journal_paper_doi               10.1021/om500128a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C48 H24 B F12 O P, 2.5(C6 H6)'
_chemical_formula_sum            'C63 H39 B F12 O P'
_chemical_formula_weight         1081.72
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_cell_angle_alpha                89.118(2)
_cell_angle_beta                 89.773(3)
_cell_angle_gamma                83.346(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9578(4)
_cell_length_b                   12.8785(3)
_cell_length_c                   20.3876(7)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7220
_cell_measurement_theta_min      3.4320
_cell_volume                     2596.61(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19257
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0468
_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)+(0.0654P)²+1.4992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                7640
_reflns_number_total             9361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500128a_si_002.cif
_cod_data_source_block           cu-439
_cod_original_cell_volume        2596.60(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082688
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 0.56975(5) 0.31808(4) 0.25351(3) 0.02124(13) Uani 1 1 d . . .
B1 B 0.7732(2) 0.19629(18) 0.17090(12) 0.0223(5) Uani 1 1 d . . .
O1 O 0.70402(14) 0.27209(11) 0.22477(7) 0.0227(3) Uani 1 1 d . . .
F1 F 0.8706(2) 0.07507(13) 0.41459(8) 0.0651(6) Uani 1 1 d . . .
F2 F 0.9810(3) -0.10173(16) 0.47735(10) 0.0994(9) Uani 1 1 d . . .
F3 F 1.0938(3) -0.26575(15) 0.40864(13) 0.0967(9) Uani 1 1 d . . .
F4 F 1.0913(2) -0.26027(13) 0.27571(11) 0.0704(6) Uani 1 1 d . . .
F5 F 1.21815(16) 0.39031(14) -0.02717(8) 0.0509(4) Uani 1 1 d . . .
F6 F 1.26433(17) 0.58167(14) 0.01299(10) 0.0600(5) Uani 1 1 d . . .
F7 F 1.13097(19) 0.66927(12) 0.11801(10) 0.0601(5) Uani 1 1 d . . .
F8 F 0.96626(17) 0.55997(11) 0.19018(8) 0.0495(4) Uani 1 1 d . . .
F9 F 0.28440(14) 0.15571(12) -0.04675(7) 0.0384(3) Uani 1 1 d . . .
F10 F 0.14031(14) -0.00042(13) -0.00828(8) 0.0454(4) Uani 1 1 d . . .
F11 F 0.22501(15) -0.12888(12) 0.09263(9) 0.0473(4) Uani 1 1 d . . .
F12 F 0.44636(15) -0.09615(10) 0.16257(7) 0.0401(3) Uani 1 1 d . . .
C1 C 0.8495(2) 0.09584(16) 0.21008(11) 0.0236(4) Uani 1 1 d . . .
C2 C 0.8587(2) 0.08990(17) 0.27716(11) 0.0270(5) Uani 1 1 d . . .
H2 H 0.8212 0.1480 0.3021 0.032 Uiso 1 1 calc R . .
C3 C 0.9221(3) 0.00028(19) 0.31051(13) 0.0337(5) Uani 1 1 d . . .
C4 C 0.9797(2) -0.08695(18) 0.27417(14) 0.0358(6) Uani 1 1 d . . .
C5 C 0.9723(2) -0.08068(19) 0.20521(13) 0.0365(6) Uani 1 1 d . . .
H5 H 1.0109 -0.1377 0.1797 0.044 Uiso 1 1 calc R . .
C6 C 0.9098(2) 0.00709(18) 0.17488(12) 0.0306(5) Uani 1 1 d . . .
H6 H 0.9063 0.0093 0.1283 0.037 Uiso 1 1 calc R . .
C7 C 0.9263(3) -0.0069(2) 0.37935(14) 0.0477(7) Uani 1 1 d . . .
C8 C 0.9815(4) -0.0946(3) 0.41127(16) 0.0643(10) Uani 1 1 d . . .
C9 C 1.0390(4) -0.1803(2) 0.37540(19) 0.0651(10) Uani 1 1 d . . .
C10 C 1.0376(3) -0.1762(2) 0.30930(17) 0.0505(7) Uani 1 1 d . . .
C11 C 0.8790(2) 0.26248(16) 0.13304(10) 0.0223(4) Uani 1 1 d . . .
C12 C 0.9428(2) 0.22308(17) 0.07441(11) 0.0266(5) Uani 1 1 d . . .
H12 H 0.9213 0.1580 0.0585 0.032 Uiso 1 1 calc R . .
C13 C 1.0336(2) 0.27466(19) 0.03992(11) 0.0305(5) Uani 1 1 d . . .
H13 H 1.0749 0.2446 0.0015 0.037 Uiso 1 1 calc R . .
C14 C 1.0657(2) 0.37232(18) 0.06135(12) 0.0289(5) Uani 1 1 d . . .
C15 C 1.0022(2) 0.41496(17) 0.11870(12) 0.0277(5) Uani 1 1 d . . .
C16 C 0.9113(2) 0.35792(17) 0.15377(11) 0.0245(4) Uani 1 1 d . . .
H16 H 0.8712 0.3863 0.1929 0.029 Uiso 1 1 calc R . .
C17 C 1.1559(2) 0.4306(2) 0.02723(13) 0.0369(6) Uani 1 1 d . . .
C18 C 1.1793(3) 0.5269(2) 0.04678(15) 0.0428(7) Uani 1 1 d . . .
C19 C 1.1131(3) 0.5710(2) 0.10176(15) 0.0423(6) Uani 1 1 d . . .
C20 C 1.0288(3) 0.51605(19) 0.13699(13) 0.0357(6) Uani 1 1 d . . .
C21 C 0.6559(2) 0.16348(16) 0.12221(10) 0.0222(4) Uani 1 1 d . . .
C22 C 0.6130(2) 0.22585(17) 0.06644(11) 0.0269(5) Uani 1 1 d . . .
H22 H 0.6597 0.2841 0.0555 0.032 Uiso 1 1 calc R . .
C23 C 0.5073(2) 0.20560(18) 0.02771(11) 0.0283(5) Uani 1 1 d . . .
H23 H 0.4820 0.2494 -0.0092 0.034 Uiso 1 1 calc R . .
C24 C 0.4363(2) 0.11989(17) 0.04264(11) 0.0251(5) Uani 1 1 d . . .
C25 C 0.4787(2) 0.05365(16) 0.09711(11) 0.0242(4) Uani 1 1 d . . .
C26 C 0.5899(2) 0.07753(16) 0.13524(11) 0.0239(4) Uani 1 1 d . . .
H26 H 0.6196 0.0325 0.1710 0.029 Uiso 1 1 calc R . .
C27 C 0.3228(2) 0.09669(19) 0.00646(12) 0.0300(5) Uani 1 1 d . . .
C28 C 0.2522(2) 0.01697(19) 0.02441(13) 0.0333(5) Uani 1 1 d . . .
C29 C 0.2949(2) -0.04885(18) 0.07748(13) 0.0334(5) Uani 1 1 d . . .
C30 C 0.4063(2) -0.03147(17) 0.11192(12) 0.0296(5) Uani 1 1 d . . .
C31 C 0.4376(2) 0.23604(17) 0.24652(11) 0.0240(4) Uani 1 1 d . . .
C32 C 0.4431(2) 0.14573(18) 0.28565(12) 0.0298(5) Uani 1 1 d . . .
H32 H 0.5138 0.1304 0.3167 0.036 Uiso 1 1 calc R . .
C33 C 0.3451(3) 0.0787(2) 0.27896(13) 0.0375(6) Uani 1 1 d . . .
H33 H 0.3483 0.0173 0.3056 0.045 Uiso 1 1 calc R . .
C34 C 0.2427(2) 0.1008(2) 0.23350(13) 0.0374(6) Uani 1 1 d . . .
H34 H 0.1758 0.0545 0.2290 0.045 Uiso 1 1 calc R . .
C35 C 0.2371(2) 0.1900(2) 0.19457(12) 0.0335(5) Uani 1 1 d . . .
H35 H 0.1665 0.2047 0.1634 0.040 Uiso 1 1 calc R . .
C36 C 0.3340(2) 0.25807(18) 0.20090(12) 0.0284(5) Uani 1 1 d . . .
H36 H 0.3299 0.3195 0.1743 0.034 Uiso 1 1 calc R . .
C37 C 0.5153(2) 0.44217(17) 0.21576(12) 0.0276(5) Uani 1 1 d . . .
C38 C 0.5687(3) 0.46890(19) 0.15625(13) 0.0378(6) Uani 1 1 d . . .
H38 H 0.6344 0.4210 0.1353 0.045 Uiso 1 1 calc R . .
C39 C 0.5277(3) 0.5651(2) 0.12637(16) 0.0501(8) Uani 1 1 d . . .
H39 H 0.5641 0.5824 0.0850 0.060 Uiso 1 1 calc R . .
C40 C 0.4339(3) 0.6352(2) 0.15713(17) 0.0516(8) Uani 1 1 d . . .
H40 H 0.4068 0.7016 0.1374 0.062 Uiso 1 1 calc R . .
C41 C 0.3799(4) 0.6091(2) 0.21609(18) 0.0640(10) Uani 1 1 d . . .
H41 H 0.3144 0.6574 0.2368 0.077 Uiso 1 1 calc R . .
C42 C 0.4194(3) 0.5131(2) 0.24591(16) 0.0519(8) Uani 1 1 d . . .
H42 H 0.3812 0.4957 0.2868 0.062 Uiso 1 1 calc R . .
C43 C 0.5957(2) 0.33782(17) 0.33919(11) 0.0254(5) Uani 1 1 d . . .
C44 C 0.4869(2) 0.35094(19) 0.38294(12) 0.0310(5) Uani 1 1 d . . .
H44 H 0.3977 0.3460 0.3680 0.037 Uiso 1 1 calc R . .
C45 C 0.5097(3) 0.3712(2) 0.44827(12) 0.0386(6) Uani 1 1 d . . .
H45 H 0.4356 0.3815 0.4779 0.046 Uiso 1 1 calc R . .
C46 C 0.6402(3) 0.3765(2) 0.47055(13) 0.0430(6) Uani 1 1 d . . .
H46 H 0.6554 0.3894 0.5155 0.052 Uiso 1 1 calc R . .
C47 C 0.7479(3) 0.3629(2) 0.42749(13) 0.0422(6) Uani 1 1 d . . .
H47 H 0.8372 0.3659 0.4430 0.051 Uiso 1 1 calc R . .
C48 C 0.7261(2) 0.34492(19) 0.36172(12) 0.0328(5) Uani 1 1 d . . .
H48 H 0.8002 0.3374 0.3320 0.039 Uiso 1 1 calc R . .
C49 C 0.3651(4) 0.0034(3) 0.4848(2) 0.0731(10) Uani 1 1 d . . .
H49 H 0.2719 0.0049 0.4746 0.088 Uiso 1 1 calc R . .
C50 C 0.4353(4) 0.0820(3) 0.46355(18) 0.0686(10) Uani 1 1 d . . .
H50 H 0.3911 0.1386 0.4385 0.082 Uiso 1 1 calc R . .
C51 C 0.5697(5) 0.0794(3) 0.4783(2) 0.0739(11) Uani 1 1 d . . .
H51 H 0.6187 0.1343 0.4633 0.089 Uiso 1 1 calc R . .
C52 C 0.6374(14) 0.6486(10) 0.3607(6) 0.0848(14) Uani 0.420(10) 1 d PDU A 1
H52A H 0.6354 0.5843 0.3838 0.102 Uiso 0.420(10) 1 calc PR A 1
C53 C 0.7061(16) 0.6549(12) 0.2992(7) 0.0832(14) Uani 0.420(10) 1 d PDU A 1
H53A H 0.7560 0.5939 0.2820 0.100 Uiso 0.420(10) 1 calc PR A 1
C54 C 0.7010(18) 0.7515(10) 0.2632(8) 0.0816(14) Uani 0.420(10) 1 d PDU A 1
H54A H 0.7329 0.7538 0.2193 0.098 Uiso 0.420(10) 1 calc PR A 1
C55 C 0.6476(18) 0.8415(11) 0.2949(7) 0.0802(14) Uani 0.420(10) 1 d PDU A 1
H55A H 0.6573 0.9091 0.2774 0.096 Uiso 0.420(10) 1 calc PR A 1
C56 C 0.5817(14) 0.8288(11) 0.3513(7) 0.0836(14) Uani 0.420(10) 1 d PDU A 1
H56A H 0.5346 0.8897 0.3699 0.100 Uiso 0.420(10) 1 calc PR A 1
C57 C 0.5759(14) 0.7394(8) 0.3836(6) 0.0851(14) Uani 0.420(10) 1 d PDU A 1
H57A H 0.5273 0.7393 0.4238 0.102 Uiso 0.420(10) 1 calc PR A 1
C52A C 0.7019(10) 0.6529(7) 0.3646(5) 0.0857(13) Uani 0.580(10) 1 d PDU A 2
H52C H 0.7102 0.5939 0.3934 0.103 Uiso 0.580(10) 1 calc PR A 2
C53A C 0.7363(12) 0.6386(9) 0.3041(5) 0.0834(14) Uani 0.580(10) 1 d PDU A 2
H53B H 0.7687 0.5711 0.2885 0.100 Uiso 0.580(10) 1 calc PR A 2
C54A C 0.7247(13) 0.7225(7) 0.2644(6) 0.0822(14) Uani 0.580(10) 1 d PDU A 2
H54B H 0.7544 0.7155 0.2202 0.099 Uiso 0.580(10) 1 calc PR A 2
C55A C 0.6688(13) 0.8216(8) 0.2870(5) 0.0802(13) Uani 0.580(10) 1 d PDU A 2
H55B H 0.6558 0.8788 0.2568 0.096 Uiso 0.580(10) 1 calc PR A 2
C56A C 0.6324(10) 0.8371(8) 0.3524(5) 0.0806(13) Uani 0.580(10) 1 d PDU A 2
H56B H 0.5963 0.9033 0.3687 0.097 Uiso 0.580(10) 1 calc PR A 2
C57A C 0.6527(11) 0.7509(6) 0.3906(4) 0.0848(13) Uani 0.580(10) 1 d PDU A 2
H57B H 0.6334 0.7561 0.4362 0.102 Uiso 0.580(10) 1 calc PR A 2
C58 C 0.1148(8) 0.4728(6) 0.4256(3) 0.0483(11) Uani 0.545(5) 1 d PDU B 3
H58A H 0.1170 0.5356 0.4493 0.058 Uiso 0.545(5) 1 calc PR B 3
C59 C 0.1285(8) 0.3794(6) 0.4573(4) 0.0516(10) Uani 0.545(5) 1 d PDU B 3
H59A H 0.1411 0.3774 0.5035 0.062 Uiso 0.545(5) 1 calc PR B 3
C60 C 0.1247(7) 0.2866(6) 0.4244(4) 0.0509(11) Uani 0.545(5) 1 d PDU B 3
H60A H 0.1352 0.2218 0.4478 0.061 Uiso 0.545(5) 1 calc PR B 3
C61 C 0.1053(6) 0.2892(5) 0.3569(4) 0.0473(11) Uani 0.545(5) 1 d PDU B 3
H61A H 0.1009 0.2264 0.3336 0.057 Uiso 0.545(5) 1 calc PR B 3
C62 C 0.0925(5) 0.3849(6) 0.3241(3) 0.0434(10) Uani 0.545(5) 1 d PDU B 3
H62A H 0.0801 0.3881 0.2779 0.052 Uiso 0.545(5) 1 calc PR B 3
C63 C 0.0977(6) 0.4758(5) 0.3590(3) 0.0460(10) Uani 0.545(5) 1 d PDU B 3
H63A H 0.0893 0.5412 0.3363 0.055 Uiso 0.545(5) 1 calc PR B 3
C58A C 0.1132(10) 0.4762(8) 0.4029(5) 0.0524(11) Uani 0.455(5) 1 d PDU B 4
H58B H 0.1123 0.5497 0.4073 0.063 Uiso 0.455(5) 1 calc PR B 4
C59A C 0.1377(9) 0.4140(6) 0.4574(5) 0.0479(11) Uani 0.455(5) 1 d PDU B 4
H59B H 0.1534 0.4433 0.4988 0.057 Uiso 0.455(5) 1 calc PR B 4
C60A C 0.1391(7) 0.3086(6) 0.4508(4) 0.0447(11) Uani 0.455(5) 1 d PDU B 4
H60B H 0.1568 0.2642 0.4882 0.054 Uiso 0.455(5) 1 calc PR B 4
C61A C 0.1154(7) 0.2648(6) 0.3913(5) 0.0444(11) Uani 0.455(5) 1 d PDU B 4
H61B H 0.1158 0.1912 0.3881 0.053 Uiso 0.455(5) 1 calc PR B 4
C62A C 0.0906(7) 0.3295(8) 0.3351(4) 0.0484(12) Uani 0.455(5) 1 d PDU B 4
H62B H 0.0749 0.3004 0.2937 0.058 Uiso 0.455(5) 1 calc PR B 4
C63A C 0.0899(8) 0.4374(8) 0.3419(4) 0.0513(12) Uani 0.455(5) 1 d PDU B 4
H63B H 0.0735 0.4832 0.3051 0.062 Uiso 0.455(5) 1 calc PR B 4
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'
O O 0.0492 0.0322 '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_3
O1 P1 C31 114.16(9) .
O1 P1 C37 110.37(10) .
C31 P1 C37 108.77(10) .
O1 P1 C43 107.46(9) .
C31 P1 C43 107.54(10) .
C37 P1 C43 108.35(11) .
O1 B1 C11 105.43(16) .
O1 B1 C1 106.47(17) .
C11 B1 C1 111.81(17) .
O1 B1 C21 108.53(16) .
C11 B1 C21 112.26(18) .
C1 B1 C21 111.90(17) .
P1 O1 B1 144.52(13) .
C2 C1 C6 116.6(2) .
C2 C1 B1 123.14(19) .
C6 C1 B1 120.3(2) .
C1 C2 C3 122.3(2) .
C7 C3 C2 122.0(2) .
C7 C3 C4 118.2(2) .
C2 C3 C4 119.8(2) .
C5 C4 C10 123.8(3) .
C5 C4 C3 118.2(2) .
C10 C4 C3 118.0(3) .
C6 C5 C4 120.3(2) .
C5 C6 C1 122.9(2) .
F1 C7 C8 119.2(3) .
F1 C7 C3 118.9(2) .
C8 C7 C3 121.9(3) .
F2 C8 C7 121.3(3) .
F2 C8 C9 118.9(3) .
C7 C8 C9 119.8(3) .
F3 C9 C10 121.7(3) .
F3 C9 C8 118.2(3) .
C10 C9 C8 120.1(3) .
F4 C10 C9 119.1(3) .
F4 C10 C4 118.9(3) .
C9 C10 C4 122.0(3) .
C16 C11 C12 116.61(19) .
C16 C11 B1 123.61(19) .
C12 C11 B1 119.77(19) .
C13 C12 C11 123.0(2) .
C12 C13 C14 120.0(2) .
C13 C14 C17 122.9(2) .
C13 C14 C15 118.6(2) .
C17 C14 C15 118.5(2) .
C20 C15 C14 117.8(2) .
C20 C15 C16 122.6(2) .
C14 C15 C16 119.6(2) .
C11 C16 C15 122.2(2) .
F5 C17 C18 119.2(2) .
F5 C17 C14 119.1(2) .
C18 C17 C14 121.7(2) .
F6 C18 C17 120.7(3) .
F6 C18 C19 119.3(3) .
C17 C18 C19 120.0(2) .
F7 C19 C20 120.9(3) .
F7 C19 C18 119.2(2) .
C20 C19 C18 120.0(2) .
F8 C20 C19 119.0(2) .
F8 C20 C15 119.0(2) .
C19 C20 C15 121.9(2) .
C26 C21 C22 117.2(2) .
C26 C21 B1 121.47(19) .
C22 C21 B1 121.25(18) .
C23 C22 C21 122.8(2) .
C22 C23 C24 119.9(2) .
C23 C24 C27 123.0(2) .
C23 C24 C25 119.0(2) .
C27 C24 C25 118.0(2) .
C30 C25 C26 122.7(2) .
C30 C25 C24 118.5(2) .
C26 C25 C24 118.80(19) .
C21 C26 C25 122.2(2) .
F9 C27 C28 119.6(2) .
F9 C27 C24 118.9(2) .
C28 C27 C24 121.5(2) .
F10 C28 C27 120.7(2) .
F10 C28 C29 118.8(2) .
C27 C28 C29 120.5(2) .
F11 C29 C30 121.4(2) .
F11 C29 C28 118.9(2) .
C30 C29 C28 119.7(2) .
F12 C30 C29 118.9(2) .
F12 C30 C25 119.4(2) .
C29 C30 C25 121.7(2) .
C36 C31 C32 120.0(2) .
C36 C31 P1 121.27(17) .
C32 C31 P1 118.71(17) .
C33 C32 C31 119.7(2) .
C34 C33 C32 120.1(2) .
C35 C34 C33 120.4(2) .
C34 C35 C36 120.2(2) .
C35 C36 C31 119.7(2) .
C38 C37 C42 119.0(2) .
C38 C37 P1 120.18(18) .
C42 C37 P1 120.82(19) .
C37 C38 C39 120.9(2) .
C40 C39 C38 119.6(3) .
C41 C40 C39 120.0(3) .
C40 C41 C42 120.8(3) .
C41 C42 C37 119.8(3) .
C48 C43 C44 119.6(2) .
C48 C43 P1 119.15(17) .
C44 C43 P1 121.14(18) .
C45 C44 C43 119.7(2) .
C44 C45 C46 120.2(2) .
C47 C46 C45 120.1(2) .
C46 C47 C48 120.2(2) .
C47 C48 C43 120.1(2) .
C50 C49 C51 119.8(4) 2_656
C49 C50 C51 120.0(4) .
C50 C51 C49 120.2(4) 2_656
C57 C52 C53 115.9(12) .
C54 C53 C52 121.1(12) .
C55 C54 C53 117.4(13) .
C56 C55 C54 116.8(14) .
C57 C56 C55 126.3(14) .
C56 C57 C52 121.3(12) .
C53A C52A C57A 124.0(9) .
C52A C53A C54A 117.2(10) .
C53A C54A C55A 121.1(10) .
C56A C55A C54A 121.5(10) .
C57A C56A C55A 114.5(9) .
C56A C57A C52A 121.5(8) .
C59 C58 C63 119.1(7) .
C58 C59 C60 121.9(8) .
C59 C60 C61 119.3(6) .
C62 C61 C60 119.0(6) .
C63 C62 C61 119.7(6) .
C58 C63 C62 121.0(6) .
C59A C58A C63A 123.0(9) .
C58A C59A C60A 118.2(9) .
C59A C60A C61A 121.7(8) .
C60A C61A C62A 119.8(7) .
C63A C62A C61A 118.4(7) .
C58A C63A C62A 118.9(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.5174(14) .
P1 C31 1.788(2) .
P1 C37 1.790(2) .
P1 C43 1.793(2) .
B1 O1 1.583(3) .
B1 C11 1.617(3) .
B1 C1 1.623(3) .
B1 C21 1.632(3) .
F1 C7 1.350(3) .
F2 C8 1.349(4) .
F3 C9 1.345(3) .
F4 C10 1.346(4) .
F5 C17 1.350(3) .
F6 C18 1.344(3) .
F7 C19 1.344(3) .
F8 C20 1.347(3) .
F9 C27 1.346(3) .
F10 C28 1.343(3) .
F11 C29 1.340(3) .
F12 C30 1.349(3) .
C1 C2 1.371(3) .
C1 C6 1.430(3) .
C2 C3 1.416(3) .
C3 C7 1.406(4) .
C3 C4 1.419(4) .
C4 C5 1.409(4) .
C4 C10 1.411(4) .
C5 C6 1.366(3) .
C7 C8 1.355(4) .
C8 C9 1.398(5) .
C9 C10 1.348(5) .
C11 C16 1.379(3) .
C11 C12 1.424(3) .
C12 C13 1.369(3) .
C13 C14 1.410(3) .
C14 C17 1.411(3) .
C14 C15 1.415(3) .
C15 C20 1.414(3) .
C15 C16 1.415(3) .
C17 C18 1.354(4) .
C18 C19 1.393(4) .
C19 C20 1.356(4) .
C21 C26 1.374(3) .
C21 C22 1.420(3) .
C22 C23 1.370(3) .
C23 C24 1.407(3) .
C24 C27 1.415(3) .
C24 C25 1.425(3) .
C25 C30 1.408(3) .
C25 C26 1.421(3) .
C27 C28 1.355(4) .
C28 C29 1.400(4) .
C29 C30 1.358(3) .
C31 C36 1.393(3) .
C31 C32 1.396(3) .
C32 C33 1.385(3) .
C33 C34 1.383(4) .
C34 C35 1.382(4) .
C35 C36 1.385(3) .
C37 C38 1.378(3) .
C37 C42 1.391(3) .
C38 C39 1.391(4) .
C39 C40 1.377(4) .
C40 C41 1.368(5) .
C41 C42 1.385(4) .
C43 C48 1.393(3) .
C43 C44 1.397(3) .
C44 C45 1.386(3) .
C45 C46 1.388(4) .
C46 C47 1.381(4) .
C47 C48 1.386(4) .
C49 C50 1.360(5) .
C49 C51 1.394(5) 2_656
C50 C51 1.369(6) .
C51 C49 1.394(5) 2_656
C52 C57 1.345(11) .
C52 C53 1.431(12) .
C53 C54 1.430(12) .
C54 C55 1.386(11) .
C55 C56 1.339(12) .
C56 C57 1.325(11) .
C52A C53A 1.288(10) .
C52A C57A 1.411(7) .
C53A C54A 1.335(10) .
C54A C55A 1.416(9) .
C55A C56A 1.391(10) .
C56A C57A 1.342(9) .
C58 C59 1.348(9) .
C58 C63 1.370(8) .
C59 C60 1.384(9) .
C60 C61 1.391(9) .
C61 C62 1.385(8) .
C62 C63 1.385(7) .
C58A C59A 1.365(10) .
C58A C63A 1.379(10) .
C59A C60A 1.365(9) .
C60A C61A 1.379(9) .
C61A C62A 1.411(9) .
C62A C63A 1.398(10) .
