#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:42:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179512 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/09/4340902.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_4340902
loop_
_publ_author_name
'Uhl, Werner'
'Appelt, Christian'
'Wollschläger, Agnes'
'Hepp, Alexander'
'Würthwein, Ernst-Ulrich'
_publ_section_title
;
 An Al/P-Based Frustrated Lewis Pair as an Efficient Ambiphilic Ligand:
 Coordination of Boron Trihalides, Rearrangement, and Formation of HBX2
 Complexes (X = Br, I).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8991
_journal_page_last               8999
_journal_paper_doi               10.1021/ic5009126
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C33 H40 Al B F I3 P'
_chemical_formula_weight         905.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.568(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1587(7)
_cell_length_b                   14.4669(6)
_cell_length_c                   20.8678(12)
_cell_measurement_reflns_used    40163
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.70
_cell_volume                     3536.0(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'imaging plate detector system'
_diffrn_measurement_method       '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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44525
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   STOE_decay
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                6436
_reflns_number_total             8428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009126_si_008.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 4340901--4340904.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4340902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.5130(2) 0.68767(19) 0.85087(12) 0.0186(5) Uani 1 1 d .
C2 C 0.4291(2) 0.6372(2) 0.86531(13) 0.0229(6) Uani 1 1 d .
H2 H 0.4463 0.5746 0.8798 0.027 Uiso 1 1 calc R
C31 C 0.3130(2) 0.6716(2) 0.86037(15) 0.0280(6) Uani 1 1 d .
C32 C 0.2943(3) 0.7560(3) 0.88630(16) 0.0376(8) Uani 1 1 d .
H32 H 0.3577 0.7947 0.9077 0.045 Uiso 1 1 calc R
C33 C 0.1823(4) 0.7850(3) 0.8812(2) 0.0568(12) Uani 1 1 d .
H33 H 0.1688 0.8435 0.8995 0.068 Uiso 1 1 calc R
C34 C 0.0921(3) 0.7297(4) 0.8502(2) 0.0686(16) Uani 1 1 d .
H34 H 0.0153 0.7501 0.8458 0.082 Uiso 1 1 calc R
C35 C 0.1109(3) 0.6466(4) 0.8256(3) 0.0688(15) Uani 1 1 d .
H35 H 0.0471 0.6084 0.8039 0.083 Uiso 1 1 calc R
C36 C 0.2197(3) 0.6158(3) 0.8312(2) 0.0475(9) Uani 1 1 d .
H36 H 0.2317 0.5556 0.8150 0.057 Uiso 1 1 calc R
Al1 Al 0.47186(7) 0.80403(6) 0.79700(4) 0.02416(17) Uani 1 1 d .
C41 C 0.3533(2) 0.7980(2) 0.70867(15) 0.0301(7) Uani 1 1 d .
C411 C 0.3919(3) 0.8610(3) 0.65967(17) 0.0419(8) Uani 1 1 d .
H41A H 0.4609 0.8371 0.6521 0.050 Uiso 1 1 calc R
H41B H 0.4054 0.9222 0.6780 0.050 Uiso 1 1 calc R
H41C H 0.3334 0.8633 0.6183 0.050 Uiso 1 1 calc R
C412 C 0.3333(3) 0.7019(3) 0.68022(17) 0.0449(9) Uani 1 1 d .
H41D H 0.3128 0.6617 0.7118 0.054 Uiso 1 1 calc R
H41E H 0.4017 0.6796 0.6709 0.054 Uiso 1 1 calc R
H41F H 0.2725 0.7032 0.6399 0.054 Uiso 1 1 calc R
C413 C 0.2395(3) 0.8352(3) 0.71632(18) 0.0428(9) Uani 1 1 d .
H41G H 0.1866 0.8417 0.6732 0.051 Uiso 1 1 calc R
H41H H 0.2517 0.8943 0.7380 0.051 Uiso 1 1 calc R
H41I H 0.2091 0.7929 0.7426 0.051 Uiso 1 1 calc R
P4 P 0.64374(5) 0.62367(5) 0.85366(3) 0.01802(13) Uani 1 1 d .
C51 C 0.6166(2) 0.50305(19) 0.87197(13) 0.0194(5) Uani 1 1 d .
C52 C 0.5761(2) 0.4377(2) 0.82084(13) 0.0213(5) Uani 1 1 d .
C53 C 0.5609(2) 0.3469(2) 0.83704(14) 0.0235(6) Uani 1 1 d .
H53 H 0.5356 0.3026 0.8019 0.028 Uiso 1 1 calc R
C54 C 0.5809(2) 0.3174(2) 0.90242(15) 0.0272(6) Uani 1 1 d .
C55 C 0.6145(2) 0.3828(2) 0.95185(14) 0.0283(6) Uani 1 1 d .
H55 H 0.6266 0.3638 0.9973 0.034 Uiso 1 1 calc R
C56 C 0.6319(2) 0.4752(2) 0.93884(13) 0.0237(6) Uani 1 1 d .
C521 C 0.5412(3) 0.4633(2) 0.74788(14) 0.0302(6) Uani 1 1 d .
H52A H 0.5080 0.4106 0.7220 0.036 Uiso 1 1 calc R
H52B H 0.6072 0.4832 0.7346 0.036 Uiso 1 1 calc R
H52C H 0.4864 0.5126 0.7407 0.036 Uiso 1 1 calc R
C541 C 0.5621(3) 0.2178(2) 0.91786(18) 0.0404(8) Uani 1 1 d .
H54A H 0.6292 0.1825 0.9184 0.048 Uiso 1 1 calc R
H54B H 0.4982 0.1935 0.8844 0.048 Uiso 1 1 calc R
H54C H 0.5468 0.2138 0.9606 0.048 Uiso 1 1 calc R
C561 C 0.6636(3) 0.5391(3) 0.99829(14) 0.0355(7) Uani 1 1 d .
H56A H 0.6389 0.5126 1.0343 0.043 Uiso 1 1 calc R
H56B H 0.6270 0.5979 0.9865 0.043 Uiso 1 1 calc R
H56C H 0.7449 0.5474 1.0118 0.043 Uiso 1 1 calc R
C61 C 0.7742(2) 0.65847(19) 0.91646(13) 0.0201(5) Uani 1 1 d .
C62 C 0.7819(2) 0.7355(2) 0.95840(14) 0.0254(6) Uani 1 1 d .
C63 C 0.8880(2) 0.7605(2) 0.99989(14) 0.0283(6) Uani 1 1 d .
H63 H 0.8928 0.8141 1.0277 0.034 Uiso 1 1 calc R
C64 C 0.9861(2) 0.7113(2) 1.00250(14) 0.0286(6) Uani 1 1 d .
C65 C 0.9764(2) 0.6324(2) 0.96382(14) 0.0263(6) Uani 1 1 d .
H65 H 1.0434 0.5958 0.9666 0.032 Uiso 1 1 calc R
C66 C 0.8729(2) 0.6038(2) 0.92094(13) 0.0223(5) Uani 1 1 d .
C621 C 0.6814(3) 0.7934(3) 0.96374(17) 0.0407(9) Uani 1 1 d .
H62A H 0.7017 0.8278 1.0045 0.049 Uiso 1 1 calc R
H62B H 0.6178 0.7538 0.9633 0.049 Uiso 1 1 calc R
H62C H 0.6608 0.8353 0.9268 0.049 Uiso 1 1 calc R
C641 C 1.0999(3) 0.7418(3) 1.04694(17) 0.0391(8) Uani 1 1 d .
H64A H 1.0945 0.7474 1.0918 0.047 Uiso 1 1 calc R
H64B H 1.1203 0.8005 1.0320 0.047 Uiso 1 1 calc R
H64C H 1.1571 0.6969 1.0452 0.047 Uiso 1 1 calc R
C661 C 0.8738(3) 0.5118(2) 0.88739(15) 0.0303(7) Uani 1 1 d .
H66A H 0.9482 0.5007 0.8815 0.036 Uiso 1 1 calc R
H66B H 0.8184 0.5123 0.8448 0.036 Uiso 1 1 calc R
H66C H 0.8552 0.4638 0.9145 0.036 Uiso 1 1 calc R
B1 B 0.6617(3) 0.6595(2) 0.76478(15) 0.0204(6) Uani 1 1 d .
I1 I 0.684240(16) 0.816793(14) 0.775802(11) 0.02966(5) Uani 1 1 d .
I2 I 0.796898(16) 0.606786(16) 0.722554(10) 0.03232(6) Uani 1 1 d .
I3 I 0.46480(2) 0.961954(16) 0.851207(13) 0.04513(7) Uani 1 1 d .
H1 H 0.580(2) 0.652(2) 0.7304(14) 0.017(7) Uiso 1 1 d .
C01 C 1.0330(5) 0.9875(6) 1.0162(3) 0.054(2) Uani 0.50 1 d PGDU
C02 C 0.9504(7) 0.9909(6) 0.9556(2) 0.066(3) Uani 0.50 1 d PGDU
C03 C 0.8355(7) 0.9969(6) 0.9539(2) 0.071(3) Uani 0.50 1 d PGU
H03 H 0.7785 0.9993 0.9120 0.085 Uiso 0.50 1 calc PR
C04 C 0.8033(5) 0.9996(4) 1.0129(3) 0.062(2) Uani 0.50 1 d PGU
H04 H 0.7240 1.0038 1.0118 0.075 Uiso 0.50 1 calc PR
C05 C 0.8859(5) 0.9962(4) 1.0736(2) 0.0553(19) Uani 0.50 1 d PGU
H05 H 0.8636 0.9981 1.1144 0.066 Uiso 0.50 1 calc PR
C06 C 1.0007(5) 0.9902(5) 1.0753(2) 0.058(2) Uani 0.50 1 d PGU
H06 H 1.0578 0.9878 1.1172 0.069 Uiso 0.50 1 calc PR
F01 F 1.1422(6) 0.9829(5) 1.0177(4) 0.086(2) Uani 0.50 1 d PDU
F02 F 0.9856(9) 0.9874(7) 0.9010(3) 0.119(3) Uani 0.50 1 d PDU
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
I I -0.4742 1.8119 '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
C2 C1 P4 114.9(2) . .
C2 C1 Al1 119.10(19) . .
P4 C1 Al1 121.73(13) . .
C1 C2 C31 124.6(3) . .
C32 C31 C36 119.0(3) . .
C32 C31 C2 121.8(3) . .
C36 C31 C2 119.1(3) . .
C31 C32 C33 119.6(4) . .
C34 C33 C32 119.9(4) . .
C35 C34 C33 120.2(4) . .
C34 C35 C36 120.9(5) . .
C35 C36 C31 120.2(4) . .
C1 Al1 C41 119.00(12) . .
C1 Al1 I3 122.17(8) . .
C41 Al1 I3 110.02(10) . .
C1 Al1 I1 92.44(8) . .
C41 Al1 I1 109.21(9) . .
I3 Al1 I1 98.97(3) . .
C412 C41 C413 108.1(3) . .
C412 C41 C411 109.4(3) . .
C413 C41 C411 107.8(3) . .
C412 C41 Al1 113.7(2) . .
C413 C41 Al1 109.5(2) . .
C411 C41 Al1 108.2(2) . .
C1 P4 C51 106.56(12) . .
C1 P4 C61 117.47(12) . .
C51 P4 C61 106.35(12) . .
C1 P4 B1 98.63(12) . .
C51 P4 B1 120.77(13) . .
C61 P4 B1 107.68(12) . .
C52 C51 C56 118.8(3) . .
C52 C51 P4 121.7(2) . .
C56 C51 P4 119.5(2) . .
C53 C52 C51 119.6(2) . .
C53 C52 C521 117.4(3) . .
C51 C52 C521 122.9(3) . .
C52 C53 C54 122.2(3) . .
C55 C54 C53 117.6(3) . .
C55 C54 C541 121.9(3) . .
C53 C54 C541 120.5(3) . .
C54 C55 C56 122.9(3) . .
C55 C56 C51 118.6(3) . .
C55 C56 C561 116.5(2) . .
C51 C56 C561 124.9(3) . .
C62 C61 C66 119.2(2) . .
C62 C61 P4 124.2(2) . .
C66 C61 P4 116.6(2) . .
C63 C62 C61 119.3(3) . .
C63 C62 C621 116.2(3) . .
C61 C62 C621 124.5(2) . .
C64 C63 C62 122.5(3) . .
C63 C64 C65 117.7(3) . .
C63 C64 C641 121.0(3) . .
C65 C64 C641 121.3(3) . .
C64 C65 C66 122.6(3) . .
C65 C66 C61 118.6(3) . .
C65 C66 C661 116.2(2) . .
C61 C66 C661 125.0(2) . .
P4 B1 I2 124.26(15) . .
P4 B1 I1 101.79(13) . .
I2 B1 I1 107.54(12) . .
B1 I1 Al1 81.77(8) . .
C02 C01 C01 116.9(19) 3_777 3_777
C02 C01 F01 86.3(11) 3_777 .
C01 C01 F01 132.2(11) 3_777 .
C02 C01 C02 141.5(14) 3_777 .
C01 C01 C02 24.6(6) 3_777 .
F01 C01 C02 119.9(5) . .
C02 C01 C06 43.7(12) 3_777 .
C01 C01 C06 103.4(6) 3_777 .
F01 C01 C06 120.1(5) . .
C02 C01 C06 120.0 . .
C02 C01 C03 62.2(10) 3_777 3_777
C01 C01 C03 141.9(17) 3_777 3_777
F01 C01 C03 24.1(5) . 3_777
C02 C01 C03 140.1(8) . 3_777
C06 C01 C03 98.3(7) . 3_777
C02 C01 F02 30.6(10) 3_777 3_777
C01 C01 F02 107.2(8) 3_777 3_777
F01 C01 F02 111.4(6) . 3_777
C02 C01 F02 127.5(4) . 3_777
C06 C01 F02 13.1(5) . 3_777
C03 C01 F02 88.1(7) 3_777 3_777
C02 C01 C06 141(2) 3_777 3_777
C01 C01 C06 46.3(7) 3_777 3_777
F01 C01 C06 88.6(6) . 3_777
C02 C01 C06 32.6(6) . 3_777
C06 C01 C06 149.7(7) . 3_777
C03 C01 C06 107.5(7) 3_777 3_777
F02 C01 C06 151.3(9) 3_777 3_777
C01 C02 C06 110.4(19) 3_777 3_777
C01 C02 F02 134.8(15) 3_777 .
C06 C02 F02 24.6(7) 3_777 .
C01 C02 C03 93.4(12) 3_777 .
C06 C02 C03 135.8(14) 3_777 .
F02 C02 C03 122.5(7) . .
C01 C02 C01 38.5(14) 3_777 .
C06 C02 C01 100.5(12) 3_777 .
F02 C02 C01 117.5(7) . .
C03 C02 C01 120.0 . .
C01 C02 F01 66.8(10) 3_777 3_777
C06 C02 F01 145.3(17) 3_777 3_777
F02 C02 F01 144.6(9) . 3_777
C03 C02 F01 26.6(4) . 3_777
C01 C02 F01 96.1(4) . 3_777
C01 C02 C02 26.5(11) 3_777 3_777
C06 C02 C02 104.3(11) 3_777 3_777
F02 C02 C02 124.5(7) . 3_777
C03 C02 C02 112.2(3) . 3_777
C01 C02 C02 12.0(5) . 3_777
F01 C02 C02 86.8(4) 3_777 3_777
C02 C03 C04 120.0 . .
C05 C04 C03 120.0 . .
C04 C05 C06 120.0 . .
C05 C06 C01 120.0 . .
C03 F01 C04 105.4(15) 3_777 3_777
C03 F01 C01 99.7(11) 3_777 .
C04 F01 C01 139.0(10) 3_777 .
C03 F01 C02 72.9(9) 3_777 3_777
C04 F01 C02 148.0(15) 3_777 3_777
C01 F01 C02 26.8(5) . 3_777
C03 F01 C05 140.7(18) 3_777 3_777
C04 F01 C05 47.4(6) 3_777 3_777
C01 F01 C05 93.5(6) . 3_777
C02 F01 C05 113.9(9) 3_777 3_777
C06 F02 C02 47.6(14) 3_777 .
C06 F02 C05 65.4(15) 3_777 3_777
C02 F02 C05 103.5(6) . 3_777
C06 F02 C01 33.2(10) 3_777 3_777
C02 F02 C01 14.5(5) . 3_777
C05 F02 C01 90.9(5) 3_777 3_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.353(4) .
C1 P4 1.827(3) .
C1 Al1 2.012(3) .
C2 C31 1.474(4) .
C31 C32 1.379(5) .
C31 C36 1.392(5) .
C32 C33 1.402(5) .
C33 C34 1.373(7) .
C34 C35 1.350(8) .
C35 C36 1.371(5) .
Al1 C41 2.014(3) .
Al1 I3 2.5610(9) .
Al1 I1 2.7406(9) .
C41 C412 1.505(5) .
C41 C413 1.532(4) .
C41 C411 1.534(4) .
P4 C51 1.835(3) .
P4 C61 1.836(3) .
P4 B1 1.993(3) .
C51 C52 1.411(4) .
C51 C56 1.416(4) .
C52 C53 1.382(4) .
C52 C521 1.513(4) .
C53 C54 1.387(4) .
C54 C55 1.379(4) .
C54 C541 1.508(4) .
C55 C56 1.391(4) .
C56 C561 1.512(4) .
C61 C62 1.404(4) .
C61 C66 1.419(4) .
C62 C63 1.395(4) .
C62 C621 1.510(4) .
C63 C64 1.378(4) .
C64 C65 1.385(4) .
C64 C641 1.510(4) .
C65 C66 1.397(4) .
C66 C661 1.506(4) .
B1 I2 2.200(3) .
B1 I1 2.297(3) .
C01 C02 0.649(11) 3_777
C01 C01 0.970(15) 3_777
C01 F01 1.322(7) .
C01 C02 1.3900 .
C01 C06 1.3900 .
C01 C03 1.569(13) 3_777
C01 F02 1.837(9) 3_777
C01 C06 1.871(14) 3_777
C02 C01 0.649(9) 3_777
C02 C06 1.024(13) 3_777
C02 F02 1.321(6) .
C02 C03 1.3900 .
C02 F01 1.435(12) 3_777
C02 C02 1.940(12) 3_777
C03 C04 1.3900 .
C04 C05 1.3900 .
C05 C06 1.3900 .
F01 C03 0.650(13) 3_777
F01 C04 1.067(12) 3_777
F01 C02 1.435(11) 3_777
F01 C05 1.869(14) 3_777
F02 C06 0.578(11) 3_777
F02 C05 1.527(17) 3_777
F02 C01 1.837(9) 3_777
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_4
P4 C1 C2 C31 -174.3(2) . .
Al1 C1 C2 C31 -17.0(4) . .
C1 C2 C31 C32 -47.1(4) . .
C1 C2 C31 C36 135.6(3) . .
C36 C31 C32 C33 -1.7(5) . .
C2 C31 C32 C33 -179.0(3) . .
C31 C32 C33 C34 -0.5(5) . .
C32 C33 C34 C35 1.4(6) . .
C33 C34 C35 C36 0.1(7) . .
C34 C35 C36 C31 -2.3(6) . .
C32 C31 C36 C35 3.1(5) . .
C2 C31 C36 C35 -179.5(3) . .
C2 C1 Al1 C41 -53.7(3) . .
P4 C1 Al1 C41 102.02(17) . .
C2 C1 Al1 I3 90.6(2) . .
P4 C1 Al1 I3 -113.76(13) . .
C2 C1 Al1 I1 -167.3(2) . .
P4 C1 Al1 I1 -11.57(14) . .
C1 Al1 C41 C412 -19.1(3) . .
I3 Al1 C41 C412 -167.3(2) . .
I1 Al1 C41 C412 85.1(2) . .
C1 Al1 C41 C413 101.9(2) . .
I3 Al1 C41 C413 -46.3(2) . .
I1 Al1 C41 C413 -153.9(2) . .
C1 Al1 C41 C411 -140.8(2) . .
I3 Al1 C41 C411 71.0(2) . .
I1 Al1 C41 C411 -36.6(2) . .
C2 C1 P4 C51 3.0(2) . .
Al1 C1 P4 C51 -153.64(14) . .
C2 C1 P4 C61 -116.1(2) . .
Al1 C1 P4 C61 87.31(17) . .
C2 C1 P4 B1 128.8(2) . .
Al1 C1 P4 B1 -27.85(18) . .
C1 P4 C51 C52 92.9(2) . .
C61 P4 C51 C52 -141.0(2) . .
B1 P4 C51 C52 -18.1(3) . .
C1 P4 C51 C56 -84.4(2) . .
C61 P4 C51 C56 41.7(2) . .
B1 P4 C51 C56 164.6(2) . .
C56 C51 C52 C53 -5.0(4) . .
P4 C51 C52 C53 177.6(2) . .
C56 C51 C52 C521 171.2(3) . .
P4 C51 C52 C521 -6.1(4) . .
C51 C52 C53 C54 1.9(4) . .
C521 C52 C53 C54 -174.5(3) . .
C52 C53 C54 C55 1.5(4) . .
C52 C53 C54 C541 179.4(3) . .
C53 C54 C55 C56 -1.7(4) . .
C541 C54 C55 C56 -179.7(3) . .
C54 C55 C56 C51 -1.4(4) . .
C54 C55 C56 C561 177.3(3) . .
C52 C51 C56 C55 4.7(4) . .
P4 C51 C56 C55 -177.9(2) . .
C52 C51 C56 C561 -173.8(3) . .
P4 C51 C56 C561 3.5(4) . .
C1 P4 C61 C62 -5.6(3) . .
C51 P4 C61 C62 -124.7(2) . .
B1 P4 C61 C62 104.5(3) . .
C1 P4 C61 C66 175.69(19) . .
C51 P4 C61 C66 56.5(2) . .
B1 P4 C61 C66 -74.2(2) . .
C66 C61 C62 C63 4.8(4) . .
P4 C61 C62 C63 -173.9(2) . .
C66 C61 C62 C621 -173.4(3) . .
P4 C61 C62 C621 7.9(4) . .
C61 C62 C63 C64 -1.4(5) . .
C621 C62 C63 C64 177.0(3) . .
C62 C63 C64 C65 -2.4(5) . .
C62 C63 C64 C641 178.6(3) . .
C63 C64 C65 C66 2.8(4) . .
C641 C64 C65 C66 -178.3(3) . .
C64 C65 C66 C61 0.6(4) . .
C64 C65 C66 C661 -174.2(3) . .
C62 C61 C66 C65 -4.4(4) . .
P4 C61 C66 C65 174.4(2) . .
C62 C61 C66 C661 169.9(3) . .
P4 C61 C66 C661 -11.3(4) . .
C1 P4 B1 I2 -176.75(17) . .
C51 P4 B1 I2 -61.5(2) . .
C61 P4 B1 I2 60.7(2) . .
C1 P4 B1 I1 62.28(13) . .
C51 P4 B1 I1 177.48(10) . .
C61 P4 B1 I1 -60.28(15) . .
P4 B1 I1 Al1 -60.20(10) . .
I2 B1 I1 Al1 167.81(12) . .
C1 Al1 I1 B1 39.58(11) . .
C41 Al1 I1 B1 -82.35(13) . .
I3 Al1 I1 B1 162.69(8) . .
C02 C01 C02 C01 0.0(10) 3_777 3_777
F01 C01 C02 C01 -127(2) . 3_777
C06 C01 C02 C01 52.0(19) . 3_777
C03 C01 C02 C01 -110(3) 3_777 3_777
F02 C01 C02 C01 39.0(17) 3_777 3_777
C06 C01 C02 C01 -110(3) 3_777 3_777
C02 C01 C02 C06 110(3) 3_777 3_777
C01 C01 C02 C06 110(3) 3_777 3_777
F01 C01 C02 C06 -17.6(12) . 3_777
C06 C01 C02 C06 161.6(14) . 3_777
C03 C01 C02 C06 0.0(13) 3_777 3_777
F02 C01 C02 C06 148.5(16) 3_777 3_777
C02 C01 C02 F02 128(2) 3_777 .
C01 C01 C02 F02 128(2) 3_777 .
F01 C01 C02 F02 1.3(10) . .
C06 C01 C02 F02 -179.5(8) . .
C03 C01 C02 F02 18.9(15) 3_777 .
F02 C01 C02 F02 167.5(7) 3_777 .
C06 C01 C02 F02 18.9(10) 3_777 .
C02 C01 C02 C03 -52(2) 3_777 .
C01 C01 C02 C03 -52.0(19) 3_777 .
F01 C01 C02 C03 -179.2(8) . .
C06 C01 C02 C03 0.0 . .
C03 C01 C02 C03 -161.6(15) 3_777 .
F02 C01 C02 C03 -13.0(6) 3_777 .
C06 C01 C02 C03 -161.6(14) 3_777 .
C02 C01 C02 F01 -40(2) 3_777 3_777
C01 C01 C02 F01 -39.8(18) 3_777 3_777
F01 C01 C02 F01 -167.0(7) . 3_777
C06 C01 C02 F01 12.2(4) . 3_777
C03 C01 C02 F01 -149.4(15) 3_777 3_777
F02 C01 C02 F01 -0.8(8) 3_777 3_777
C06 C01 C02 F01 -149.4(16) 3_777 3_777
C01 C01 C02 C02 0.0(10) 3_777 3_777
F01 C01 C02 C02 -127(3) . 3_777
C06 C01 C02 C02 52(2) . 3_777
C03 C01 C02 C02 -110(3) 3_777 3_777
F02 C01 C02 C02 39.0(18) 3_777 3_777
C06 C01 C02 C02 -110(3) 3_777 3_777
C01 C02 C03 C04 -29.4(14) 3_777 .
C06 C02 C03 C04 -153.5(17) 3_777 .
F02 C02 C03 C04 179.5(8) . .
C01 C02 C03 C04 0.0 . .
F01 C02 C03 C04 -28.0(10) 3_777 .
C02 C02 C03 C04 -10.2(6) 3_777 .
C02 C03 C04 C05 0.0 . .
C03 C04 C05 C06 0.0 . .
C04 C05 C06 C01 0.0 . .
C02 C01 C06 C05 135(2) 3_777 .
C01 C01 C06 C05 19.7(8) 3_777 .
F01 C01 C06 C05 179.2(8) . .
C02 C01 C06 C05 0.0 . .
C03 C01 C06 C05 168.2(10) 3_777 .
F02 C01 C06 C05 128(2) 3_777 .
C06 C01 C06 C05 19.7(14) 3_777 .
C02 C01 F01 C03 1.5(8) 3_777 3_777
C01 C01 F01 C03 125(3) 3_777 3_777
C02 C01 F01 C03 151.7(17) . 3_777
C06 C01 F01 C03 -27.5(13) . 3_777
F02 C01 F01 C03 -16.5(12) 3_777 3_777
C06 C01 F01 C03 142.3(19) 3_777 3_777
C02 C01 F01 C04 -126(3) 3_777 3_777
C01 C01 F01 C04 -2.4(15) 3_777 3_777
C02 C01 F01 C04 24.2(14) . 3_777
C06 C01 F01 C04 -155.0(16) . 3_777
C03 C01 F01 C04 -127(3) 3_777 3_777
F02 C01 F01 C04 -144.0(17) 3_777 3_777
C06 C01 F01 C04 14.8(11) 3_777 3_777
C01 C01 F01 C02 124(3) 3_777 3_777
C02 C01 F01 C02 150.2(19) . 3_777
C06 C01 F01 C02 -29.0(13) . 3_777
C03 C01 F01 C02 -1.5(8) 3_777 3_777
F02 C01 F01 C02 -18.0(11) 3_777 3_777
C06 C01 F01 C02 141(2) 3_777 3_777
C02 C01 F01 C05 -141(2) 3_777 3_777
C01 C01 F01 C05 -17.8(12) 3_777 3_777
C02 C01 F01 C05 8.8(7) . 3_777
C06 C01 F01 C05 -170.3(9) . 3_777
C03 C01 F01 C05 -142.8(19) 3_777 3_777
F02 C01 F01 C05 -159.4(10) 3_777 3_777
C06 C01 F01 C05 -0.5(3) 3_777 3_777
C01 C02 F02 C06 -6.6(14) 3_777 3_777
C03 C02 F02 C06 130(3) . 3_777
C01 C02 F02 C06 -50(2) . 3_777
F01 C02 F02 C06 110(3) 3_777 3_777
C02 C02 F02 C06 -39(2) 3_777 3_777
C01 C02 F02 C05 30(2) 3_777 3_777
C06 C02 F02 C05 36.9(19) 3_777 3_777
C03 C02 F02 C05 167.4(11) . 3_777
C01 C02 F02 C05 -13.1(10) . 3_777
F01 C02 F02 C05 146.5(17) 3_777 3_777
C02 C02 F02 C05 -1.7(8) 3_777 3_777
C06 C02 F02 C01 6.6(14) 3_777 3_777
C03 C02 F02 C01 137(3) . 3_777
C01 C02 F02 C01 -43(2) . 3_777
F01 C02 F02 C01 116(3) 3_777 3_777
C02 C02 F02 C01 -32.0(19) 3_777 3_777
