#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031994.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_7031994
loop_
_publ_author_name
'Erdmann, Markus'
'Wiegand, Thomas'
'Blumenberg, Jonas'
'Eckert, Hellmut'
'Ren, Jinjun'
'Daniliuc, Constantin G.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Formation, structural characterization, and reactions of a unique
 cyclotrimeric vicinal Lewis pair containing (C6F5)2P-Lewis base and
 (C6F5)BH-Lewis acid components.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15159
_journal_page_last               15169
_journal_paper_doi               10.1039/c4dt02081b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C63 H21 B3 F45 P3'
_chemical_formula_weight         1758.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   25.0360(4)
_cell_length_b                   25.0360(4)
_cell_length_c                   35.7640(10)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     19413.6(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59983
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.7908
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0424
_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)+(0.0550P)²+33.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3189
_reflns_number_total             3823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02081b2.cif
_cod_data_source_block           erk6958
_cod_depositor_comments
'Adding full bibliography for 7031994--7031996.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7031994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.24632(3) 0.51384(3) 0.523615(18) 0.04667(18) Uani 1 1 d .
B1 B 0.21410(12) 0.66376(12) 0.51183(8) 0.0477(6) Uani 1 1 d .
H01 H 0.2275(11) 0.6711(11) 0.4813(7) 0.049(6) Uiso 1 1 d .
C1 C 0.21321(11) 0.55972(11) 0.50509(8) 0.0532(6) Uani 1 1 d .
H1 H 0.2323 0.5761 0.4804 0.064 Uiso 1 1 calc R
C2 C 0.23090(11) 0.61520(10) 0.53104(7) 0.0497(6) Uani 1 1 d .
H2A H 0.2752 0.6359 0.5363 0.060 Uiso 1 1 calc R
H2B H 0.2087 0.6007 0.5548 0.060 Uiso 1 1 calc R
C3 C 0.14298(12) 0.52130(13) 0.49927(10) 0.0748(9) Uani 1 1 d .
H3A H 0.1224 0.5126 0.5233 0.112 Uiso 1 1 calc R
H3B H 0.1328 0.4828 0.4870 0.112 Uiso 1 1 calc R
H3C H 0.1295 0.5442 0.4839 0.112 Uiso 1 1 calc R
C11 C 0.21341(11) 0.49258(11) 0.57066(7) 0.0504(6) Uani 1 1 d .
F12 F 0.11689(7) 0.41175(8) 0.54964(5) 0.0760(5) Uani 1 1 d .
C12 C 0.15342(12) 0.44522(12) 0.57782(8) 0.0589(6) Uani 1 1 d .
F13 F 0.07196(8) 0.38403(9) 0.61885(6) 0.0958(6) Uani 1 1 d .
C13 C 0.12982(13) 0.42947(13) 0.61308(9) 0.0679(8) Uani 1 1 d .
F14 F 0.14440(10) 0.44452(11) 0.67761(5) 0.0988(6) Uani 1 1 d .
C14 C 0.16585(15) 0.46054(15) 0.64314(9) 0.0688(8) Uani 1 1 d .
F15 F 0.26057(9) 0.53829(10) 0.66682(5) 0.0874(6) Uani 1 1 d .
C15 C 0.22514(13) 0.50825(14) 0.63732(8) 0.0633(7) Uani 1 1 d .
F16 F 0.30434(6) 0.57328(7) 0.59741(4) 0.0634(4) Uani 1 1 d .
C16 C 0.24737(11) 0.52433(11) 0.60168(7) 0.0525(6) Uani 1 1 d .
C21 C 0.21442(10) 0.44034(10) 0.49786(7) 0.0500(6) Uani 1 1 d .
F22 F 0.21258(8) 0.48649(7) 0.44054(5) 0.0720(5) Uani 1 1 d .
C22 C 0.20457(12) 0.43704(11) 0.45980(8) 0.0563(6) Uani 1 1 d .
F23 F 0.17738(9) 0.38284(8) 0.40252(5) 0.0855(5) Uani 1 1 d .
C23 C 0.18720(13) 0.38388(13) 0.43911(8) 0.0639(7) Uani 1 1 d .
F24 F 0.16351(9) 0.28080(8) 0.43718(6) 0.0907(6) Uani 1 1 d .
C24 C 0.18019(13) 0.33236(12) 0.45674(9) 0.0670(8) Uani 1 1 d .
F25 F 0.18471(8) 0.28361(7) 0.51177(6) 0.0818(5) Uani 1 1 d .
C25 C 0.19041(12) 0.33374(11) 0.49424(9) 0.0614(7) Uani 1 1 d .
F26 F 0.21806(7) 0.38541(7) 0.55107(4) 0.0645(4) Uani 1 1 d .
C26 C 0.20760(11) 0.38687(11) 0.51449(8) 0.0528(6) Uani 1 1 d .
C31 C 0.14330(11) 0.64871(10) 0.51596(7) 0.0484(5) Uani 1 1 d .
F32 F 0.12847(8) 0.64436(9) 0.45061(4) 0.0782(5) Uani 1 1 d .
C32 C 0.10630(12) 0.64064(12) 0.48521(8) 0.0555(6) Uani 1 1 d .
F33 F 0.01266(9) 0.62013(10) 0.45682(6) 0.0964(6) Uani 1 1 d .
C33 C 0.04629(13) 0.62838(13) 0.48795(9) 0.0662(8) Uani 1 1 d .
F34 F -0.03715(7) 0.61351(9) 0.52543(7) 0.0985(7) Uani 1 1 d .
C34 C 0.02106(12) 0.62443(13) 0.52226(10) 0.0689(8) Uani 1 1 d .
F35 F 0.03078(8) 0.62652(10) 0.58779(6) 0.0942(6) Uani 1 1 d .
C35 C 0.05526(12) 0.63127(13) 0.55365(9) 0.0647(7) Uani 1 1 d .
F36 F 0.14680(7) 0.65080(9) 0.58173(4) 0.0744(5) Uani 1 1 d .
C36 C 0.11487(11) 0.64298(12) 0.54958(7) 0.0554(6) 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 0.0181 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
C11 P1 C1 103.54(12) . .
C11 P1 C21 105.14(11) . .
C1 P1 C21 109.69(11) . .
C11 P1 B1 124.38(12) . 2_665
C1 P1 B1 113.13(12) . 2_665
C21 P1 B1 100.19(11) . 2_665
C31 B1 C2 116.7(2) . .
C31 B1 P1 106.22(16) . 3_565
C2 B1 P1 118.31(18) . 3_565
C31 B1 H01 109.0(12) . .
C2 B1 H01 111.3(12) . .
P1 B1 H01 92.5(12) 3_565 .
C3 C1 C2 111.6(2) . .
C3 C1 P1 112.85(18) . .
C2 C1 P1 109.23(16) . .
C3 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
P1 C1 H1 107.6 . .
C1 C2 B1 110.8(2) . .
C1 C2 H2A 109.5 . .
B1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
B1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
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 . .
C16 C11 C12 115.7(2) . .
C16 C11 P1 120.81(19) . .
C12 C11 P1 123.5(2) . .
F12 C12 C13 117.0(2) . .
F12 C12 C11 120.2(2) . .
C13 C12 C11 122.8(3) . .
F13 C13 C12 121.1(3) . .
F13 C13 C14 119.2(3) . .
C12 C13 C14 119.7(3) . .
F14 C14 C13 120.5(3) . .
F14 C14 C15 120.1(3) . .
C13 C14 C15 119.5(3) . .
F15 C15 C16 120.7(3) . .
F15 C15 C14 119.4(3) . .
C16 C15 C14 119.9(3) . .
F16 C16 C15 117.6(2) . .
F16 C16 C11 120.0(2) . .
C15 C16 C11 122.4(2) . .
C22 C21 C26 115.5(2) . .
C22 C21 P1 121.88(18) . .
C26 C21 P1 121.92(19) . .
F22 C22 C21 120.8(2) . .
F22 C22 C23 116.2(2) . .
C21 C22 C23 123.0(2) . .
F23 C23 C24 120.0(3) . .
F23 C23 C22 120.6(3) . .
C24 C23 C22 119.3(3) . .
F24 C24 C25 120.2(3) . .
F24 C24 C23 120.0(3) . .
C25 C24 C23 119.8(2) . .
F25 C25 C24 120.3(2) . .
F25 C25 C26 119.4(3) . .
C24 C25 C26 120.3(2) . .
F26 C26 C25 117.2(2) . .
F26 C26 C21 120.7(2) . .
C25 C26 C21 122.0(3) . .
C36 C31 C32 114.0(2) . .
C36 C31 B1 123.7(2) . .
C32 C31 B1 122.3(2) . .
F32 C32 C33 116.6(2) . .
F32 C32 C31 119.9(2) . .
C33 C32 C31 123.4(3) . .
F33 C33 C34 120.1(3) . .
F33 C33 C32 120.2(3) . .
C34 C33 C32 119.7(3) . .
F34 C34 C33 120.5(3) . .
F34 C34 C35 120.1(3) . .
C33 C34 C35 119.4(2) . .
F35 C35 C34 120.3(3) . .
F35 C35 C36 120.8(3) . .
C34 C35 C36 118.9(3) . .
F36 C36 C31 119.4(2) . .
F36 C36 C35 116.0(2) . .
C31 C36 C35 124.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C11 1.832(3) .
P1 C1 1.843(2) .
P1 C21 1.845(2) .
P1 B1 2.006(3) 2_665
B1 C31 1.624(3) .
B1 C2 1.624(3) .
B1 P1 2.006(3) 3_565
B1 H01 1.13(2) .
C1 C3 1.539(3) .
C1 C2 1.540(3) .
C1 H1 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C11 C16 1.382(4) .
C11 C12 1.395(4) .
F12 C12 1.337(3) .
C12 C13 1.364(4) .
F13 C13 1.337(3) .
C13 C14 1.369(4) .
F14 C14 1.324(3) .
C14 C15 1.379(4) .
F15 C15 1.341(3) .
C15 C16 1.368(4) .
F16 C16 1.346(3) .
C21 C22 1.378(4) .
C21 C26 1.395(3) .
F22 C22 1.342(3) .
C22 C23 1.389(4) .
F23 C23 1.329(3) .
C23 C24 1.366(4) .
F24 C24 1.338(3) .
C24 C25 1.363(4) .
F25 C25 1.345(3) .
C25 C26 1.381(4) .
F26 C26 1.338(3) .
C31 C36 1.368(4) .
C31 C32 1.386(3) .
F32 C32 1.340(3) .
C32 C33 1.378(4) .
F33 C33 1.348(3) .
C33 C34 1.361(5) .
F34 C34 1.346(3) .
C34 C35 1.370(4) .
F35 C35 1.345(3) .
C35 C36 1.377(4) .
F36 C36 1.357(3) .
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
C11 P1 C1 C3 -66.6(2) .
C21 P1 C1 C3 45.2(2) .
B1 P1 C1 C3 156.1(2) 2_665
C11 P1 C1 C2 58.20(19) .
C21 P1 C1 C2 170.01(17) .
B1 P1 C1 C2 -79.1(2) 2_665
C3 C1 C2 B1 -65.3(3) .
P1 C1 C2 B1 169.16(17) .
C31 B1 C2 C1 83.0(3) .
P1 B1 C2 C1 -148.30(18) 3_565
C1 P1 C11 C16 -100.3(2) .
C21 P1 C11 C16 144.61(19) .
B1 P1 C11 C16 30.6(2) 2_665
C1 P1 C11 C12 78.4(2) .
C21 P1 C11 C12 -36.7(2) .
B1 P1 C11 C12 -150.7(2) 2_665
C16 C11 C12 F12 -179.9(2) .
P1 C11 C12 F12 1.3(3) .
C16 C11 C12 C13 -2.0(4) .
P1 C11 C12 C13 179.2(2) .
F12 C12 C13 F13 -2.4(4) .
C11 C12 C13 F13 179.6(2) .
F12 C12 C13 C14 177.5(2) .
C11 C12 C13 C14 -0.5(4) .
F13 C13 C14 F14 2.2(4) .
C12 C13 C14 F14 -177.7(3) .
F13 C13 C14 C15 -178.7(3) .
C12 C13 C14 C15 1.4(4) .
F14 C14 C15 F15 -0.3(4) .
C13 C14 C15 F15 -179.4(3) .
F14 C14 C15 C16 179.4(2) .
C13 C14 C15 C16 0.3(4) .
F15 C15 C16 F16 -3.7(4) .
C14 C15 C16 F16 176.6(2) .
F15 C15 C16 C11 176.7(2) .
C14 C15 C16 C11 -3.0(4) .
C12 C11 C16 F16 -175.8(2) .
P1 C11 C16 F16 3.0(3) .
C12 C11 C16 C15 3.7(4) .
P1 C11 C16 C15 -177.5(2) .
C11 P1 C21 C22 150.1(2) .
C1 P1 C21 C22 39.4(2) .
B1 P1 C21 C22 -79.9(2) 2_665
C11 P1 C21 C26 -39.7(2) .
C1 P1 C21 C26 -150.5(2) .
B1 P1 C21 C26 90.3(2) 2_665
C26 C21 C22 F22 -176.9(2) .
P1 C21 C22 F22 -6.2(4) .
C26 C21 C22 C23 1.9(4) .
P1 C21 C22 C23 172.6(2) .
F22 C22 C23 F23 -2.2(4) .
C21 C22 C23 F23 179.0(2) .
F22 C22 C23 C24 177.9(3) .
C21 C22 C23 C24 -1.0(4) .
F23 C23 C24 F24 0.1(4) .
C22 C23 C24 F24 -180.0(3) .
F23 C23 C24 C25 179.9(3) .
C22 C23 C24 C25 -0.1(4) .
F24 C24 C25 F25 1.0(4) .
C23 C24 C25 F25 -178.8(3) .
F24 C24 C25 C26 -180.0(2) .
C23 C24 C25 C26 0.2(4) .
F25 C25 C26 F26 0.3(4) .
C24 C25 C26 F26 -178.7(2) .
F25 C25 C26 C21 179.8(2) .
C24 C25 C26 C21 0.8(4) .
C22 C21 C26 F26 177.8(2) .
P1 C21 C26 F26 7.0(3) .
C22 C21 C26 C25 -1.8(4) .
P1 C21 C26 C25 -172.5(2) .
C2 B1 C31 C36 59.0(3) .
P1 B1 C31 C36 -75.4(3) 3_565
C2 B1 C31 C32 -121.2(3) .
P1 B1 C31 C32 104.5(2) 3_565
C36 C31 C32 F32 -179.2(2) .
B1 C31 C32 F32 0.9(4) .
C36 C31 C32 C33 0.5(4) .
B1 C31 C32 C33 -179.4(2) .
F32 C32 C33 F33 0.7(4) .
C31 C32 C33 F33 -179.0(2) .
F32 C32 C33 C34 -179.5(2) .
C31 C32 C33 C34 0.8(4) .
F33 C33 C34 F34 -1.3(4) .
C32 C33 C34 F34 178.9(3) .
F33 C33 C34 C35 178.2(3) .
C32 C33 C34 C35 -1.5(4) .
F34 C34 C35 F35 0.7(4) .
C33 C34 C35 F35 -178.9(3) .
F34 C34 C35 C36 -179.4(3) .
C33 C34 C35 C36 1.0(4) .
C32 C31 C36 F36 -179.1(2) .
B1 C31 C36 F36 0.8(4) .
C32 C31 C36 C35 -1.0(4) .
B1 C31 C36 C35 178.8(3) .
F35 C35 C36 F36 -1.7(4) .
C34 C35 C36 F36 178.4(2) .
F35 C35 C36 C31 -179.8(2) .
C34 C35 C36 C31 0.3(4) .
