#------------------------------------------------------------------------------
#$Date: 2022-08-13 00:53:12 +0300 (Sat, 13 Aug 2022) $
#$Revision: 277215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130520.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_7130520
loop_
_publ_author_name
'Kaniewska-Laskowska, Kinga'
'Klimsiak, Katarzyna'
'Szynkiewicz, Natalia'
'Chojnacki, Jarosław'
'Grubba, Rafał'
_publ_section_title
;
 Phosphinoborinium cation: a synthon for cationic B-P bond systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02933B
_journal_year                    2022
_chemical_formula_moiety
'C16 Al F36 O4, 0.5(C44 H72 B2 N2 P2), 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H40 Al B Cl4 F36 N O4 P'
_chemical_formula_weight         1493.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.268(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6428(8)
_cell_length_b                   15.3495(10)
_cell_length_c                   25.7474(14)
_cell_measurement_reflns_used    15011
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.00
_cell_volume                     5582.7(6)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1626P)²+19.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8075
_reflns_number_total             10939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02933b2.cif
_cod_data_source_block           A
_cod_database_code               7130520
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.02
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 C26A-F7A \\sim C26A-F8A \\sim C26A-F9A
 with sigma of 0.02
 C25A-F4A \\sim C25A-F5A \\sim C25A-F6A
 with sigma of 0.02
 C24A-F1A \\sim C24A-F2A \\sim C24A-F3A
 with sigma of 0.02
3. Others
 Sof(F9A)=Sof(C26A)=Sof(F7A)=Sof(F8A)=Sof(C25A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=
 Sof(C24A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C24)=Sof(C25)=Sof(C26)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.2443(2) 0.55576(17) 0.10904(11) 0.0939(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3180(3) 0.4860(2) 0.21443(12) 0.1150(11) Uani 1 1 d . . . . .
C39 C 0.2205(8) 0.5300(7) 0.1715(4) 0.093(3) Uani 1 1 d . . . . .
H39A H 0.201750 0.583504 0.187528 0.112 Uiso 1 1 calc R . . . .
H39B H 0.167305 0.488136 0.165414 0.112 Uiso 1 1 calc R . . . .
Cl3 Cl 0.13685(19) 0.33308(18) 0.08451(14) 0.0987(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0029(2) 0.35976(18) -0.01894(15) 0.1055(9) Uani 1 1 d . . . . .
C40 C 0.0850(10) 0.4065(7) 0.0359(6) 0.117(5) Uani 1 1 d . . . . .
H40A H 0.134681 0.433738 0.021619 0.140 Uiso 1 1 calc R . . . .
H40B H 0.055280 0.453108 0.052437 0.140 Uiso 1 1 calc R . . . .
P1 P 0.57741(7) 0.45086(7) 0.53411(4) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.3778(2) 0.3699(2) 0.50791(13) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.6067(3) 0.4634(3) 0.60950(17) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.6887(3) 0.5266(3) 0.62873(18) 0.0257(10) Uani 1 1 d . . . . .
H2A H 0.744691 0.504078 0.619070 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.702813 0.533031 0.667911 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.671477 0.583425 0.611594 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.5183(3) 0.5007(3) 0.62305(19) 0.0291(10) Uani 1 1 d . . . . .
H3A H 0.501690 0.556673 0.604670 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.531349 0.509293 0.662033 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.465425 0.459914 0.611068 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.6311(4) 0.3745(3) 0.63662(19) 0.0290(10) Uani 1 1 d . . . . .
H4A H 0.576599 0.335450 0.625003 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.646749 0.381658 0.675797 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.685497 0.349633 0.626401 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.6521(3) 0.3734(3) 0.51224(17) 0.0210(9) Uani 1 1 d . . . . .
C6 C 0.7505(3) 0.3710(3) 0.5336(2) 0.0266(10) Uani 1 1 d . . . . .
H6 H 0.780066 0.410015 0.561663 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8047(3) 0.3123(3) 0.5141(2) 0.0304(11) Uani 1 1 d . . . . .
H7 H 0.871487 0.311499 0.528180 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7612(4) 0.2545(3) 0.4738(2) 0.0320(11) Uani 1 1 d . . . . .
H8 H 0.798764 0.213385 0.461063 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6653(4) 0.2556(3) 0.4519(2) 0.0313(11) Uani 1 1 d . . . . .
H9 H 0.636560 0.215947 0.424085 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6101(3) 0.3154(3) 0.47087(18) 0.0243(9) Uani 1 1 d . . . . .
H10 H 0.543519 0.316800 0.455635 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2734(3) 0.3876(3) 0.49018(17) 0.0192(8) Uani 1 1 d . . . . .
H11 H 0.265410 0.437187 0.464209 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2352(3) 0.4202(3) 0.53685(18) 0.0249(9) Uani 1 1 d . . . . .
H12A H 0.240072 0.373200 0.563763 0.030 Uiso 1 1 calc R . . . .
H12B H 0.273777 0.470106 0.554733 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1315(3) 0.4485(3) 0.5157(2) 0.0306(11) Uani 1 1 d . . . . .
H13A H 0.106301 0.465188 0.546416 0.037 Uiso 1 1 calc R . . . .
H13B H 0.127839 0.500132 0.492220 0.037 Uiso 1 1 calc R . . . .
C14 C 0.0713(3) 0.3756(4) 0.4841(2) 0.0333(11) Uani 1 1 d . . . . .
H14A H 0.069099 0.326448 0.508669 0.040 Uiso 1 1 calc R . . . .
H14B H 0.005765 0.396883 0.469203 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1104(3) 0.3439(3) 0.4387(2) 0.0302(11) Uani 1 1 d . . . . .
H15A H 0.107022 0.391615 0.412337 0.036 Uiso 1 1 calc R . . . .
H15B H 0.071200 0.295018 0.419939 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2132(3) 0.3137(3) 0.45960(18) 0.0228(9) Uani 1 1 d . . . . .
H16A H 0.216325 0.262950 0.483713 0.027 Uiso 1 1 calc R . . . .
H16B H 0.238003 0.295618 0.428999 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4173(3) 0.2857(3) 0.53322(17) 0.0187(8) Uani 1 1 d . . . . .
H17 H 0.486755 0.295826 0.547987 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4084(3) 0.2106(3) 0.49279(18) 0.0216(9) Uani 1 1 d . . . . .
H18A H 0.341478 0.192025 0.479977 0.026 Uiso 1 1 calc R . . . .
H18B H 0.429980 0.229915 0.461304 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4690(3) 0.1350(3) 0.5205(2) 0.0271(10) Uani 1 1 d . . . . .
H19A H 0.535930 0.153713 0.532798 0.033 Uiso 1 1 calc R . . . .
H19B H 0.465076 0.086503 0.494654 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4357(4) 0.1034(3) 0.5687(2) 0.0325(11) Uani 1 1 d . . . . .
H20A H 0.370692 0.079797 0.556011 0.039 Uiso 1 1 calc R . . . .
H20B H 0.477570 0.055764 0.587081 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4367(4) 0.1770(3) 0.6086(2) 0.0295(10) Uani 1 1 d . . . . .
H21A H 0.503037 0.194000 0.625623 0.035 Uiso 1 1 calc R . . . .
H21B H 0.408634 0.155933 0.637296 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3810(3) 0.2579(3) 0.58139(18) 0.0248(9) Uani 1 1 d . . . . .
H22A H 0.312741 0.243891 0.569101 0.030 Uiso 1 1 calc R . . . .
H22B H 0.389300 0.306264 0.607658 0.030 Uiso 1 1 calc R . . . .
B1 B 0.4399(3) 0.4345(3) 0.50255(19) 0.0191(9) Uani 1 1 d . . . . .
Al1 Al 0.79071(9) 0.52739(8) 0.23082(5) 0.0180(3) Uani 1 1 d . . . . .
F1 F 1.1373(4) 0.6186(4) 0.3153(4) 0.082(3) Uani 0.839(9) 1 d D . P A 1
F2 F 1.0719(5) 0.4935(5) 0.2984(3) 0.072(2) Uani 0.839(9) 1 d D . P A 1
F3 F 1.0634(4) 0.5833(5) 0.2336(3) 0.083(2) Uani 0.839(9) 1 d D . P A 1
F4 F 1.0242(5) 0.5613(4) 0.3823(2) 0.072(2) Uani 0.839(9) 1 d . . P A 1
F5 F 1.0264(7) 0.7007(5) 0.3706(2) 0.087(3) Uani 0.839(9) 1 d . . P A 1
F6 F 0.8856(6) 0.6353(4) 0.3612(3) 0.0600(18) Uani 0.839(9) 1 d . . P A 1
F7 F 1.0217(7) 0.7486(7) 0.2667(5) 0.059(4) Uani 0.839(9) 1 d D . P A 1
F8 F 0.9061(6) 0.6866(6) 0.2096(3) 0.049(2) Uani 0.839(9) 1 d D . P A 1
F9 F 0.8825(4) 0.7458(3) 0.2813(3) 0.0621(16) Uani 0.839(9) 1 d D . P A 1
F10 F 0.9518(2) 0.4219(3) 0.18825(17) 0.0567(10) Uani 1 1 d . . . . .
F11 F 0.9596(3) 0.5100(3) 0.1238(2) 0.0744(13) Uani 1 1 d . . . . .
F12 F 0.9292(3) 0.3725(3) 0.1079(2) 0.0682(12) Uani 1 1 d . . . . .
F13 F 0.7988(3) 0.5898(3) 0.07415(16) 0.0659(12) Uani 1 1 d . . . . .
F14 F 0.8032(4) 0.4676(3) 0.03238(16) 0.0787(15) Uani 1 1 d . . . . .
F15 F 0.6769(3) 0.5047(3) 0.05537(15) 0.0611(11) Uani 1 1 d . . . . .
F16 F 0.6677(2) 0.3897(3) 0.13277(15) 0.0513(9) Uani 1 1 d . . . . .
F17 F 0.7985(3) 0.3191(2) 0.16401(14) 0.0479(9) Uani 1 1 d . . . . .
F18 F 0.7378(3) 0.3311(3) 0.07878(16) 0.0671(12) Uani 1 1 d . . . . .
F19 F 0.7013(3) 0.7981(2) 0.21429(19) 0.0681(13) Uani 1 1 d . . . . .
F20 F 0.7088(2) 0.7117(2) 0.14808(13) 0.0448(8) Uani 1 1 d . . . . .
F21 F 0.5758(3) 0.7693(3) 0.14668(15) 0.0556(10) Uani 1 1 d . . . . .
F22 F 0.5396(3) 0.7611(3) 0.24444(17) 0.0604(11) Uani 1 1 d . . . . .
F23 F 0.6680(3) 0.7192(3) 0.29982(13) 0.0554(10) Uani 1 1 d . . . . .
F24 F 0.5508(3) 0.6260(4) 0.27799(19) 0.0777(15) Uani 1 1 d . . . . .
F25 F 0.5765(3) 0.5943(3) 0.12560(14) 0.0584(10) Uani 1 1 d . . . . .
F26 F 0.5556(2) 0.5201(2) 0.19536(15) 0.0478(9) Uani 1 1 d . . . . .
F27 F 0.4696(2) 0.6334(3) 0.16896(18) 0.0593(11) Uani 1 1 d . . . . .
F28 F 0.8763(3) 0.4342(2) 0.36624(13) 0.0487(9) Uani 1 1 d . . . . .
F29 F 0.9168(2) 0.3522(2) 0.30888(14) 0.0425(8) Uani 1 1 d . . . . .
F30 F 0.8523(3) 0.2957(2) 0.36680(14) 0.0504(9) Uani 1 1 d . . . . .
F31 F 0.7048(3) 0.5068(2) 0.33088(13) 0.0449(8) Uani 1 1 d . . . . .
F32 F 0.6918(3) 0.3891(2) 0.37250(15) 0.0586(11) Uani 1 1 d . . . . .
F33 F 0.5956(2) 0.4146(3) 0.29446(17) 0.0540(10) Uani 1 1 d . . . . .
F34 F 0.7786(3) 0.2387(2) 0.26080(15) 0.0472(9) Uani 1 1 d . . . . .
F35 F 0.6793(3) 0.2437(2) 0.30951(16) 0.0513(9) Uani 1 1 d . . . . .
F36 F 0.6411(2) 0.2964(2) 0.22887(15) 0.0461(8) Uani 1 1 d . . . . .
O1 O 0.8984(2) 0.5532(2) 0.27386(14) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.7933(3) 0.5159(2) 0.16462(14) 0.0329(8) Uani 1 1 d . . . . .
O3 O 0.7140(2) 0.6116(2) 0.23284(14) 0.0286(7) Uani 1 1 d . . . . .
O4 O 0.7587(2) 0.4282(2) 0.25187(13) 0.0244(7) Uani 1 1 d . . . . .
C23 C 0.9658(4) 0.6143(3) 0.2922(2) 0.0327(11) Uani 1 1 d . . . . .
C24 C 1.0613(5) 0.5762(6) 0.2851(5) 0.067(3) Uani 0.839(9) 1 d . . P A 1
C25 C 0.9781(7) 0.6276(6) 0.3531(3) 0.060(3) Uani 0.839(9) 1 d . . P A 1
C26 C 0.9454(5) 0.7009(5) 0.2617(3) 0.0419(18) Uani 0.839(9) 1 d . . P A 1
C27 C 0.8087(4) 0.4624(4) 0.12591(19) 0.0313(11) Uani 1 1 d . . . . .
C28 C 0.9124(5) 0.4378(4) 0.1364(3) 0.0511(16) Uani 1 1 d . . . . .
C29 C 0.7709(5) 0.5049(4) 0.0714(3) 0.0518(16) Uani 1 1 d . . . . .
C30 C 0.7520(4) 0.3730(4) 0.1258(2) 0.0427(13) Uani 1 1 d . . . . .
C31 C 0.6336(3) 0.6564(3) 0.21245(18) 0.0262(10) Uani 1 1 d . . . . .
C32 C 0.6557(5) 0.7358(4) 0.1796(3) 0.0476(15) Uani 1 1 d . . . . .
C33 C 0.5986(6) 0.6935(5) 0.2598(3) 0.0610(19) Uani 1 1 d . . . . .
C34 C 0.5552(5) 0.6010(4) 0.1750(3) 0.0501(15) Uani 1 1 d . . . . .
C35 C 0.7524(3) 0.3786(3) 0.29406(18) 0.0252(10) Uani 1 1 d . . . . .
C36 C 0.8516(4) 0.3648(4) 0.3344(2) 0.0371(12) Uani 1 1 d . . . . .
C37 C 0.6849(4) 0.4231(4) 0.3236(2) 0.0420(13) Uani 1 1 d . . . . .
C38 C 0.7121(4) 0.2877(4) 0.2730(3) 0.0399(13) Uani 1 1 d . . . . .
F9A F 0.895(3) 0.701(3) 0.2092(19) 0.044(13) Uiso 0.161(9) 1 d D . P A 2
C26A C 0.9765(16) 0.6784(15) 0.2461(11) 0.018(6) Uiso 0.161(9) 1 d D . P A 2
F7A F 1.022(3) 0.754(3) 0.264(2) 0.028(12) Uiso 0.161(9) 1 d D . P A 2
F8A F 1.0312(15) 0.6372(16) 0.2187(9) 0.045(6) Uiso 0.161(9) 1 d D . P A 2
C25A C 0.9232(16) 0.6800(16) 0.3291(10) 0.024(6) Uiso 0.161(9) 1 d D . P A 2
F6A F 0.8607(18) 0.7374(16) 0.3058(10) 0.044(6) Uiso 0.161(9) 1 d D . P A 2
F5A F 0.9892(19) 0.7259(19) 0.3611(13) 0.050(8) Uiso 0.161(9) 1 d D . P A 2
F4A F 0.922(3) 0.631(3) 0.3698(15) 0.048(10) Uiso 0.161(9) 1 d D . P A 2
C24A C 1.049(3) 0.580(2) 0.3210(14) 0.059(12) Uiso 0.161(9) 1 d D . P A 2
F1A F 1.119(3) 0.637(2) 0.3330(14) 0.062(11) Uiso 0.161(9) 1 d D . P A 2
F3A F 1.079(4) 0.518(3) 0.2935(17) 0.074(15) Uiso 0.161(9) 1 d D . P A 2
F2A F 1.051(2) 0.5427(18) 0.3671(12) 0.045(8) Uiso 0.161(9) 1 d D . P 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 0.0033 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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
Cl2 C39 Cl1 110.3(6) . . ?
Cl3 C40 Cl4 113.7(6) . . ?
C1 P1 B1 111.5(2) . 3_666 ?
C1 P1 B1 111.5(2) . . ?
C5 P1 C1 113.4(2) . . ?
C5 P1 B1 116.7(2) . 3_666 ?
C5 P1 B1 115.0(2) . . ?
B1 P1 B1 85.9(2) . 3_666 ?
C17 N1 C11 122.3(3) . . ?
B1 N1 C11 119.1(3) . . ?
B1 N1 C17 118.5(3) . . ?
C2 C1 P1 110.3(3) . . ?
C2 C1 C3 109.2(4) . . ?
C2 C1 C4 110.5(4) . . ?
C3 C1 P1 107.1(3) . . ?
C4 C1 P1 110.0(3) . . ?
C4 C1 C3 109.7(4) . . ?
C6 C5 P1 122.7(3) . . ?
C10 C5 P1 118.4(3) . . ?
C10 C5 C6 118.9(4) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C8 119.8(5) . . ?
C9 C8 C7 121.2(5) . . ?
C8 C9 C10 119.4(5) . . ?
C9 C10 C5 120.4(4) . . ?
N1 C11 C12 111.8(3) . . ?
N1 C11 C16 115.4(3) . . ?
C16 C11 C12 111.5(4) . . ?
C13 C12 C11 110.2(4) . . ?
C14 C13 C12 111.2(4) . . ?
C15 C14 C13 111.5(4) . . ?
C14 C15 C16 111.3(4) . . ?
C11 C16 C15 109.8(4) . . ?
N1 C17 C18 113.6(3) . . ?
N1 C17 C22 114.7(3) . . ?
C22 C17 C18 110.7(4) . . ?
C19 C18 C17 108.7(4) . . ?
C18 C19 C20 110.6(4) . . ?
C21 C20 C19 111.3(4) . . ?
C20 C21 C22 112.4(4) . . ?
C17 C22 C21 109.7(4) . . ?
P1 B1 P1 94.1(2) . 3_666 ?
N1 B1 P1 133.1(3) . 3_666 ?
N1 B1 P1 132.7(3) . . ?
O1 Al1 O2 113.96(19) . . ?
O1 Al1 O3 107.60(18) . . ?
O1 Al1 O4 106.31(17) . . ?
O3 Al1 O2 106.91(18) . . ?
O4 Al1 O2 107.43(17) . . ?
O4 Al1 O3 114.85(17) . . ?
C23 O1 Al1 147.8(3) . . ?
C27 O2 Al1 147.2(3) . . ?
C31 O3 Al1 152.0(3) . . ?
C35 O4 Al1 146.5(3) . . ?
O1 C23 C24 107.0(5) . . ?
O1 C23 C25 109.0(5) . . ?
O1 C23 C26 113.3(4) . . ?
O1 C23 C26A 112.1(9) . . ?
O1 C23 C25A 106.1(9) . . ?
C25 C23 C24 107.4(7) . . ?
C26 C23 C24 108.8(6) . . ?
C26 C23 C25 111.1(6) . . ?
C26A C23 C25A 100.5(12) . . ?
C24A C23 O1 112.9(13) . . ?
C24A C23 C26A 113.8(15) . . ?
C24A C23 C25A 110.4(15) . . ?
F1 C24 C23 112.3(9) . . ?
F2 C24 F1 107.1(8) . . ?
F2 C24 F3 107.7(10) . . ?
F2 C24 C23 112.1(7) . . ?
F3 C24 F1 107.5(8) . . ?
F3 C24 C23 109.8(7) . . ?
F4 C25 F5 107.8(7) . . ?
F4 C25 F6 109.8(8) . . ?
F4 C25 C23 112.1(8) . . ?
F5 C25 F6 108.6(9) . . ?
F5 C25 C23 111.3(7) . . ?
F6 C25 C23 107.2(6) . . ?
F7 C26 F8 108.7(9) . . ?
F7 C26 F9 109.0(7) . . ?
F7 C26 C23 112.8(8) . . ?
F8 C26 F9 107.7(7) . . ?
F8 C26 C23 110.3(7) . . ?
F9 C26 C23 108.2(6) . . ?
O2 C27 C28 111.8(5) . . ?
O2 C27 C29 109.2(4) . . ?
O2 C27 C30 109.5(4) . . ?
C28 C27 C30 106.2(5) . . ?
C29 C27 C28 112.2(5) . . ?
C29 C27 C30 107.7(5) . . ?
F10 C28 F11 105.7(6) . . ?
F10 C28 C27 112.0(5) . . ?
F11 C28 C27 107.2(5) . . ?
F12 C28 F10 109.2(5) . . ?
F12 C28 F11 107.5(5) . . ?
F12 C28 C27 114.8(6) . . ?
F13 C29 C27 109.4(6) . . ?
F14 C29 F13 106.6(6) . . ?
F14 C29 C27 113.2(5) . . ?
F15 C29 F13 107.0(5) . . ?
F15 C29 F14 107.8(6) . . ?
F15 C29 C27 112.6(5) . . ?
F16 C30 F17 109.6(5) . . ?
F16 C30 F18 106.8(5) . . ?
F16 C30 C27 109.6(5) . . ?
F17 C30 F18 107.4(5) . . ?
F17 C30 C27 111.6(5) . . ?
F18 C30 C27 111.8(5) . . ?
O3 C31 C32 108.9(4) . . ?
O3 C31 C33 108.5(4) . . ?
O3 C31 C34 113.1(4) . . ?
C33 C31 C32 107.3(5) . . ?
C34 C31 C32 108.5(4) . . ?
C34 C31 C33 110.4(5) . . ?
F19 C32 C31 109.2(5) . . ?
F20 C32 F19 109.6(6) . . ?
F20 C32 F21 106.0(5) . . ?
F20 C32 C31 110.7(5) . . ?
F21 C32 F19 109.8(5) . . ?
F21 C32 C31 111.5(5) . . ?
F22 C33 F24 109.3(6) . . ?
F22 C33 C31 111.9(6) . . ?
F23 C33 F22 107.9(6) . . ?
F23 C33 F24 108.4(6) . . ?
F23 C33 C31 112.5(6) . . ?
F24 C33 C31 106.8(6) . . ?
F25 C34 C31 107.7(5) . . ?
F26 C34 F25 108.0(5) . . ?
F26 C34 C31 109.8(5) . . ?
F27 C34 F25 110.7(5) . . ?
F27 C34 F26 107.5(5) . . ?
F27 C34 C31 113.1(5) . . ?
O4 C35 C36 111.3(4) . . ?
O4 C35 C37 109.4(4) . . ?
O4 C35 C38 109.0(4) . . ?
C37 C35 C36 109.5(4) . . ?
C37 C35 C38 109.4(4) . . ?
C38 C35 C36 108.1(4) . . ?
F28 C36 F30 106.9(4) . . ?
F28 C36 C35 110.7(4) . . ?
F29 C36 F28 108.1(5) . . ?
F29 C36 F30 107.9(5) . . ?
F29 C36 C35 111.1(4) . . ?
F30 C36 C35 111.9(4) . . ?
F31 C37 F32 106.6(5) . . ?
F31 C37 F33 108.8(5) . . ?
F31 C37 C35 110.6(5) . . ?
F32 C37 C35 112.9(5) . . ?
F33 C37 F32 108.1(5) . . ?
F33 C37 C35 109.8(5) . . ?
F34 C38 F35 107.4(5) . . ?
F34 C38 C35 110.8(4) . . ?
F35 C38 C35 112.2(5) . . ?
F36 C38 F34 108.2(5) . . ?
F36 C38 F35 107.8(5) . . ?
F36 C38 C35 110.3(4) . . ?
F9A C26A C23 116(3) . . ?
F9A C26A F7A 106(2) . . ?
F9A C26A F8A 107(2) . . ?
F7A C26A C23 114(3) . . ?
F8A C26A C23 106.8(19) . . ?
F8A C26A F7A 106(2) . . ?
F6A C25A C23 119(2) . . ?
F6A C25A F5A 104(2) . . ?
F6A C25A F4A 128(3) . . ?
F5A C25A C23 112(2) . . ?
F4A C25A C23 102(3) . . ?
F4A C25A F5A 88(3) . . ?
F1A C24A C23 114(3) . . ?
F1A C24A F3A 104(3) . . ?
F3A C24A C23 111(4) . . ?
F2A C24A C23 118(3) . . ?
F2A C24A F1A 104(3) . . ?
F2A C24A F3A 104(3) . . ?
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
Cl1 C39 1.776(11) . ?
Cl2 C39 1.699(12) . ?
Cl3 C40 1.707(14) . ?
Cl4 C40 1.791(14) . ?
P1 C1 1.884(4) . ?
P1 C5 1.803(5) . ?
P1 B1 1.979(5) . ?
P1 B1 1.982(5) 3_666 ?
N1 C11 1.500(5) . ?
N1 C17 1.493(5) . ?
N1 B1 1.375(6) . ?
C1 C2 1.521(6) . ?
C1 C3 1.538(6) . ?
C1 C4 1.531(6) . ?
C5 C6 1.401(6) . ?
C5 C10 1.400(6) . ?
C6 C7 1.380(7) . ?
C7 C8 1.385(8) . ?
C8 C9 1.370(8) . ?
C9 C10 1.393(7) . ?
C11 C12 1.537(6) . ?
C11 C16 1.522(6) . ?
C12 C13 1.535(6) . ?
C13 C14 1.521(8) . ?
C14 C15 1.513(7) . ?
C15 C16 1.532(6) . ?
C17 C18 1.536(6) . ?
C17 C22 1.533(6) . ?
C18 C19 1.520(6) . ?
C19 C20 1.527(7) . ?
C20 C21 1.524(7) . ?
C21 C22 1.547(6) . ?
Al1 O1 1.718(3) . ?
Al1 O2 1.724(4) . ?
Al1 O3 1.723(3) . ?
Al1 O4 1.722(3) . ?
F1 C24 1.346(10) . ?
F2 C24 1.313(12) . ?
F3 C24 1.340(14) . ?
F4 C25 1.338(11) . ?
F5 C25 1.339(9) . ?
F6 C25 1.428(14) . ?
F7 C26 1.313(10) . ?
F8 C26 1.331(10) . ?
F9 C26 1.349(11) . ?
F10 C28 1.329(8) . ?
F11 C28 1.390(8) . ?
F12 C28 1.303(8) . ?
F13 C29 1.362(8) . ?
F14 C29 1.347(7) . ?
F15 C29 1.328(8) . ?
F16 C30 1.319(7) . ?
F17 C30 1.328(7) . ?
F18 C30 1.337(7) . ?
F19 C32 1.358(7) . ?
F20 C32 1.317(8) . ?
F21 C32 1.353(7) . ?
F22 C33 1.342(8) . ?
F23 C33 1.302(8) . ?
F24 C33 1.399(10) . ?
F25 C34 1.391(8) . ?
F26 C34 1.347(7) . ?
F27 C34 1.319(8) . ?
F28 C36 1.335(7) . ?
F29 C36 1.308(7) . ?
F30 C36 1.348(6) . ?
F31 C37 1.320(7) . ?
F32 C37 1.342(7) . ?
F33 C37 1.331(7) . ?
F34 C38 1.331(7) . ?
F35 C38 1.345(7) . ?
F36 C38 1.329(7) . ?
O1 C23 1.353(6) . ?
O2 C27 1.355(6) . ?
O3 C31 1.345(6) . ?
O4 C35 1.349(5) . ?
C23 C24 1.569(11) . ?
C23 C25 1.545(10) . ?
C23 C26 1.533(9) . ?
C23 C26A 1.58(3) . ?
C23 C25A 1.62(3) . ?
C23 C24A 1.35(5) . ?
C27 C28 1.518(8) . ?
C27 C29 1.514(8) . ?
C27 C30 1.604(9) . ?
C31 C32 1.566(8) . ?
C31 C33 1.550(8) . ?
C31 C34 1.544(8) . ?
C35 C36 1.561(7) . ?
C35 C37 1.555(7) . ?
C35 C38 1.557(7) . ?
F9A C26A 1.36(3) . ?
C26A F7A 1.36(3) . ?
C26A F8A 1.36(3) . ?
C25A F6A 1.30(2) . ?
C25A F5A 1.30(3) . ?
C25A F4A 1.30(3) . ?
C24A F1A 1.32(3) . ?
C24A F3A 1.33(4) . ?
C24A F2A 1.31(3) . ?
