#------------------------------------------------------------------------------
#$Date: 2022-08-13 00:53:12 +0300 (Sat, 13 Aug 2022) $
#$Revision: 277215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130519.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_7130519
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 -, C35 H46 B N O P +'
_chemical_formula_sum            'C51 H46 Al B F36 N O5 P'
_chemical_formula_weight         1505.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.554(5)
_cell_angle_beta                 92.179(6)
_cell_angle_gamma                107.303(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7439(9)
_cell_length_b                   15.5369(12)
_cell_length_c                   16.9795(12)
_cell_measurement_reflns_used    21596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.25
_cell_volume                     3010.1(4)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.266
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0054(9)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         11775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1040P)²+2.1988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7045
_reflns_number_total             11775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02933b2.cif
_cod_data_source_block           D
_cod_database_code               7130519
_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   0.972
_shelx_estimated_absorpt_t_min   0.949
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
P1 P 0.38892(9) 0.24785(7) 0.68749(7) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.5046(3) 0.14465(19) 0.64847(17) 0.0469(7) Uani 1 1 d . . . . .
N1 N 0.5725(3) 0.2299(2) 0.8009(2) 0.0385(8) Uani 1 1 d . . . . .
C1 C 0.4258(4) 0.1586(3) 0.5925(3) 0.0446(10) Uani 1 1 d . . . . .
C2 C 0.4892(4) 0.2074(3) 0.5369(3) 0.0446(10) Uani 1 1 d . . . . .
C3 C 0.4499(4) 0.1829(3) 0.4523(3) 0.0488(11) Uani 1 1 d . . . . .
H3 H 0.382399 0.131663 0.427809 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5072(4) 0.2317(3) 0.4028(3) 0.0553(12) Uani 1 1 d . . . . .
H4 H 0.478767 0.214240 0.345364 0.066 Uiso 1 1 calc R . . . .
C5 C 0.6064(4) 0.3061(3) 0.4385(3) 0.0584(13) Uani 1 1 d . . . . .
H5 H 0.646696 0.340166 0.405645 0.070 Uiso 1 1 calc R . . . .
C6 C 0.6458(4) 0.3302(3) 0.5223(3) 0.0543(12) Uani 1 1 d . . . . .
H6 H 0.713497 0.381379 0.546739 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5894(4) 0.2818(3) 0.5712(3) 0.0497(11) Uani 1 1 d . . . . .
H7 H 0.618814 0.299084 0.628365 0.060 Uiso 1 1 calc R . . . .
C8 C 0.3332(4) 0.0658(3) 0.5489(2) 0.0424(10) Uani 1 1 d . . . . .
C9 C 0.2375(4) 0.0666(3) 0.5084(3) 0.0469(11) Uani 1 1 d . . . . .
H9 H 0.231268 0.125594 0.507214 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1503(4) -0.0184(3) 0.4695(3) 0.0539(12) Uani 1 1 d . . . . .
H10 H 0.084893 -0.017361 0.441454 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1586(5) -0.1038(3) 0.4715(3) 0.0601(14) Uani 1 1 d . . . . .
H11 H 0.098507 -0.161705 0.445473 0.072 Uiso 1 1 calc R . . . .
C12 C 0.2528(5) -0.1057(3) 0.5106(3) 0.0597(14) Uani 1 1 d . . . . .
H12 H 0.258233 -0.165262 0.511046 0.072 Uiso 1 1 calc R . . . .
C13 C 0.3411(4) -0.0215(3) 0.5499(3) 0.0516(11) Uani 1 1 d . . . . .
H13 H 0.406296 -0.023365 0.577323 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6571(3) 0.1814(3) 0.8061(3) 0.0421(10) Uani 1 1 d . . . . .
H14 H 0.694301 0.208878 0.865747 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7465(4) 0.2035(3) 0.7528(3) 0.0489(11) Uani 1 1 d . . . . .
H15A H 0.780537 0.273984 0.768609 0.059 Uiso 1 1 calc R . . . .
H15B H 0.713126 0.177161 0.692906 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8359(4) 0.1596(3) 0.7649(3) 0.0579(12) Uani 1 1 d . . . . .
H16A H 0.890749 0.170544 0.726424 0.069 Uiso 1 1 calc R . . . .
H16B H 0.875355 0.192027 0.823195 0.069 Uiso 1 1 calc R . . . .
C17 C 0.7866(5) 0.0530(3) 0.7481(3) 0.0613(13) Uani 1 1 d . . . . .
H17A H 0.845782 0.028528 0.761820 0.074 Uiso 1 1 calc R . . . .
H17B H 0.757320 0.019443 0.687615 0.074 Uiso 1 1 calc R . . . .
C18 C 0.6938(4) 0.0303(3) 0.7992(3) 0.0552(12) Uani 1 1 d . . . . .
H18A H 0.724997 0.055953 0.859527 0.066 Uiso 1 1 calc R . . . .
H18B H 0.659757 -0.040256 0.782691 0.066 Uiso 1 1 calc R . . . .
C19 C 0.6036(4) 0.0741(3) 0.7860(3) 0.0482(11) Uani 1 1 d . . . . .
H19A H 0.566299 0.043575 0.727075 0.058 Uiso 1 1 calc R . . . .
H19B H 0.546982 0.062247 0.823086 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5623(3) 0.3010(3) 0.8799(3) 0.0412(9) Uani 1 1 d . . . . .
H20 H 0.506861 0.329571 0.865428 0.049 Uiso 1 1 calc R . . . .
C21 C 0.6720(3) 0.3840(3) 0.9189(3) 0.0436(10) Uani 1 1 d . . . . .
H21A H 0.730022 0.358401 0.932500 0.052 Uiso 1 1 calc R . . . .
H21B H 0.697047 0.416491 0.878091 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6552(4) 0.4563(3) 0.9988(3) 0.0486(11) Uani 1 1 d . . . . .
H22A H 0.726720 0.508206 1.024594 0.058 Uiso 1 1 calc R . . . .
H22B H 0.601501 0.485518 0.984341 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6126(4) 0.4080(3) 1.0614(3) 0.0529(12) Uani 1 1 d . . . . .
H23A H 0.601560 0.455924 1.112158 0.063 Uiso 1 1 calc R . . . .
H23B H 0.668244 0.381999 1.078442 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5024(4) 0.3263(3) 1.0230(3) 0.0496(11) Uani 1 1 d . . . . .
H24A H 0.445011 0.352916 1.009973 0.060 Uiso 1 1 calc R . . . .
H24B H 0.477156 0.294125 1.063975 0.060 Uiso 1 1 calc R . . . .
C25 C 0.5167(4) 0.2529(3) 0.9424(3) 0.0452(10) Uani 1 1 d . . . . .
H25A H 0.568194 0.221428 0.956497 0.054 Uiso 1 1 calc R . . . .
H25B H 0.444064 0.202706 0.916530 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2532(4) 0.2146(3) 0.7246(3) 0.0452(10) Uani 1 1 d . . . . .
C27 C 0.2247(4) 0.1138(3) 0.7305(3) 0.0545(12) Uani 1 1 d . . . . .
H27A H 0.208696 0.065814 0.673864 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.159383 0.101432 0.759077 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.287842 0.109875 0.762310 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.1599(4) 0.2232(3) 0.6717(3) 0.0505(11) Uani 1 1 d . . . . .
H28A H 0.180503 0.288443 0.669885 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.091535 0.209726 0.696824 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.147687 0.176954 0.614593 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.2691(4) 0.2891(3) 0.8151(3) 0.0534(12) Uani 1 1 d . . . . .
H29A H 0.322766 0.280288 0.852211 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.197679 0.279199 0.836540 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.296652 0.354314 0.813403 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.4253(3) 0.3670(3) 0.6821(3) 0.0414(10) Uani 1 1 d . . . . .
C31 C 0.3775(4) 0.3817(3) 0.6140(3) 0.0471(11) Uani 1 1 d . . . . .
H31 H 0.324344 0.329578 0.571353 0.057 Uiso 1 1 calc R . . . .
C32 C 0.4080(4) 0.4718(3) 0.6095(3) 0.0536(12) Uani 1 1 d . . . . .
H32 H 0.375928 0.482388 0.563467 0.064 Uiso 1 1 calc R . . . .
C33 C 0.4855(4) 0.5480(3) 0.6717(3) 0.0547(12) Uani 1 1 d . . . . .
H33 H 0.505232 0.610620 0.668476 0.066 Uiso 1 1 calc R . . . .
C34 C 0.5338(4) 0.5337(3) 0.7375(3) 0.0552(12) Uani 1 1 d . . . . .
H34 H 0.588331 0.585858 0.779175 0.066 Uiso 1 1 calc R . . . .
C35 C 0.5026(4) 0.4422(3) 0.7434(3) 0.0503(11) Uani 1 1 d . . . . .
H35 H 0.534705 0.432049 0.789650 0.060 Uiso 1 1 calc R . . . .
B1 B 0.5068(4) 0.2084(3) 0.7277(3) 0.0430(11) Uani 1 1 d . . . . .
Al1 Al 0.97343(10) 0.28748(7) 0.20973(7) 0.0358(3) Uani 1 1 d . . . . .
F1 F 1.2072(2) 0.41269(19) 0.33598(18) 0.0639(8) Uani 1 1 d . . . . .
F2 F 1.2442(2) 0.2816(2) 0.28273(18) 0.0735(9) Uani 1 1 d . . . . .
F3 F 1.2826(2) 0.3584(2) 0.41675(17) 0.0665(8) Uani 1 1 d . . . . .
F4 F 1.0690(3) 0.12039(19) 0.26079(18) 0.0703(8) Uani 1 1 d . . . . .
F5 F 1.1811(3) 0.1651(2) 0.3758(2) 0.0775(9) Uani 1 1 d . . . . .
F6 F 1.0019(3) 0.1256(2) 0.3774(2) 0.0766(9) Uani 1 1 d . . . . .
F7 F 1.1003(3) 0.41539(19) 0.47193(19) 0.0791(9) Uani 1 1 d . . . . .
F8 F 1.1198(3) 0.2948(2) 0.50463(17) 0.0739(9) Uani 1 1 d . . . . .
F9 F 0.9604(2) 0.2895(2) 0.45375(17) 0.0670(8) Uani 1 1 d . . . . .
F10 F 1.2209(2) 0.39541(17) 0.14350(16) 0.0587(7) Uani 1 1 d . . . . .
F11 F 1.2362(2) 0.33584(18) 0.01350(17) 0.0617(7) Uani 1 1 d . . . . .
F12 F 1.0942(3) 0.3818(2) 0.04835(18) 0.0651(8) Uani 1 1 d . . . . .
F13 F 1.2776(2) 0.2363(2) 0.11650(19) 0.0664(8) Uani 1 1 d . . . . .
F14 F 1.1406(3) 0.10388(19) 0.0848(2) 0.0849(11) Uani 1 1 d . . . . .
F15 F 1.2116(3) 0.1525(2) -0.01268(19) 0.0795(10) Uani 1 1 d . . . . .
F16 F 1.0450(3) 0.1974(3) -0.07799(18) 0.0940(12) Uani 1 1 d . . . . .
F17 F 0.9223(2) 0.2177(3) 0.00423(19) 0.0826(10) Uani 1 1 d . . . . .
F18 F 0.9711(3) 0.0918(2) -0.0234(2) 0.0950(13) Uani 1 1 d . . . . .
F19 F 0.7603(2) 0.22437(18) 0.32245(16) 0.0631(8) Uani 1 1 d . . . . .
F20 F 0.8087(2) 0.09869(18) 0.27920(17) 0.0623(7) Uani 1 1 d . . . . .
F21 F 0.6360(2) 0.08522(19) 0.26676(18) 0.0687(8) Uani 1 1 d . . . . .
F22 F 0.6533(3) 0.2030(2) 0.0846(2) 0.0836(10) Uani 1 1 d . . . . .
F23 F 0.6126(2) 0.2326(2) 0.2096(2) 0.0797(10) Uani 1 1 d . . . . .
F24 F 0.5507(2) 0.0886(2) 0.1199(2) 0.0773(9) Uani 1 1 d . . . . .
F25 F 0.7356(3) 0.0535(2) 0.03327(17) 0.0766(10) Uani 1 1 d . . . . .
F26 F 0.8577(2) 0.05469(17) 0.12453(19) 0.0662(8) Uani 1 1 d . . . . .
F27 F 0.6845(2) -0.02082(16) 0.11989(18) 0.0656(8) Uani 1 1 d . . . . .
F28 F 0.8930(2) 0.44327(19) 0.10282(16) 0.0602(7) Uani 1 1 d . . . . .
F29 F 1.0487(2) 0.55719(18) 0.14616(17) 0.0603(7) Uani 1 1 d . . . . .
F30 F 0.8988(3) 0.5824(2) 0.18577(19) 0.0706(8) Uani 1 1 d . . . . .
F31 F 0.7728(2) 0.42177(18) 0.22844(17) 0.0592(7) Uani 1 1 d . . . . .
F32 F 0.8508(2) 0.55220(17) 0.33319(17) 0.0598(7) Uani 1 1 d . . . . .
F33 F 0.8649(2) 0.41853(16) 0.33538(16) 0.0542(7) Uani 1 1 d . . . . .
F34 F 1.0594(2) 0.65342(16) 0.32483(18) 0.0660(8) Uani 1 1 d . . . . .
F35 F 1.1651(2) 0.56782(17) 0.28515(17) 0.0571(7) Uani 1 1 d . . . . .
F36 F 1.0684(2) 0.55112(18) 0.38352(16) 0.0610(7) Uani 1 1 d . . . . .
O2 O 1.0101(2) 0.27602(19) 0.30398(17) 0.0434(7) Uani 1 1 d . . . . .
O3 O 1.0550(2) 0.24220(18) 0.14031(17) 0.0443(7) Uani 1 1 d . . . . .
O4 O 0.8333(2) 0.22784(18) 0.17840(17) 0.0424(7) Uani 1 1 d . . . . .
O5 O 0.9990(2) 0.40475(17) 0.21704(18) 0.0425(7) Uani 1 1 d . . . . .
C36 C 1.0892(4) 0.2744(3) 0.3578(3) 0.0460(10) Uani 1 1 d . . . . .
C37 C 1.2071(4) 0.3343(4) 0.3498(3) 0.0582(13) Uani 1 1 d . . . . .
C38 C 1.0844(5) 0.1696(4) 0.3427(3) 0.0632(13) Uani 1 1 d . . . . .
C39 C 1.0659(5) 0.3190(4) 0.4486(3) 0.0651(14) Uani 1 1 d . . . . .
C40 C 1.0993(4) 0.2381(3) 0.0687(3) 0.0483(11) Uani 1 1 d . . . . .
C41 C 1.1642(4) 0.3391(3) 0.0692(3) 0.0547(13) Uani 1 1 d . . . . .
C42 C 1.0090(5) 0.1838(4) -0.0082(3) 0.0721(17) Uani 1 1 d . . . . .
C43 C 1.1841(5) 0.1815(3) 0.0649(3) 0.0634(15) Uani 1 1 d . . . . .
C44 C 0.7443(3) 0.1515(3) 0.1740(3) 0.0435(10) Uani 1 1 d . . . . .
C45 C 0.7365(4) 0.1395(3) 0.2617(3) 0.0538(12) Uani 1 1 d . . . . .
C46 C 0.6381(4) 0.1686(4) 0.1467(4) 0.0637(14) Uani 1 1 d . . . . .
C47 C 0.7552(4) 0.0576(3) 0.1120(3) 0.0557(13) Uani 1 1 d . . . . .
C48 C 0.9707(3) 0.4861(3) 0.2448(3) 0.0430(10) Uani 1 1 d . . . . .
C49 C 0.9530(4) 0.5176(3) 0.1688(3) 0.0539(12) Uani 1 1 d . . . . .
C50 C 0.8631(4) 0.4692(3) 0.2858(3) 0.0495(11) Uani 1 1 d . . . . .
C51 C 1.0663(4) 0.5654(3) 0.3103(3) 0.0522(12) 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 0.0033 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'
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
C1 P1 B1 71.2(2) . . ?
C26 P1 C1 121.17(18) . . ?
C26 P1 B1 117.9(2) . . ?
C30 P1 C1 112.32(18) . . ?
C30 P1 C26 111.06(19) . . ?
C30 P1 B1 118.2(2) . . ?
B1 O1 C1 105.4(3) . . ?
C20 N1 C14 116.7(3) . . ?
B1 N1 C14 121.9(3) . . ?
B1 N1 C20 121.4(4) . . ?
O1 C1 P1 90.7(2) . . ?
O1 C1 C2 108.8(4) . . ?
O1 C1 C8 110.3(3) . . ?
C2 C1 P1 112.4(3) . . ?
C8 C1 P1 114.9(3) . . ?
C8 C1 C2 116.5(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 C7 118.2(4) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C1 119.8(4) . . ?
C9 C8 C13 119.1(4) . . ?
C13 C8 C1 121.1(4) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
N1 C14 H14 106.9 . . ?
N1 C14 C15 111.7(3) . . ?
N1 C14 C19 112.0(3) . . ?
C15 C14 H14 106.9 . . ?
C15 C14 C19 112.0(3) . . ?
C19 C14 H14 106.9 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.3(4) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.7(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.1(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.5(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C14 C19 C18 109.3(4) . . ?
C14 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C20 H20 107.1 . . ?
N1 C20 C21 112.5(3) . . ?
N1 C20 C25 111.3(3) . . ?
C21 C20 H20 107.1 . . ?
C25 C20 H20 107.1 . . ?
C25 C20 C21 111.5(3) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 110.0(3) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.0(3) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.7(4) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.3(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C20 C25 C24 111.1(3) . . ?
C20 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 P1 110.3(3) . . ?
C27 C26 C29 108.5(4) . . ?
C28 C26 P1 113.1(3) . . ?
C28 C26 C27 111.7(4) . . ?
C28 C26 C29 107.6(4) . . ?
C29 C26 P1 105.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 119.9(3) . . ?
C35 C30 P1 119.8(4) . . ?
C35 C30 C31 120.3(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 119.7(5) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O1 B1 P1 92.4(3) . . ?
N1 B1 P1 138.1(3) . . ?
N1 B1 O1 129.4(4) . . ?
O3 Al1 O2 107.06(16) . . ?
O4 Al1 O2 108.18(14) . . ?
O4 Al1 O3 113.69(14) . . ?
O5 Al1 O2 112.89(14) . . ?
O5 Al1 O3 107.01(14) . . ?
O5 Al1 O4 108.13(15) . . ?
C36 O2 Al1 148.5(3) . . ?
C40 O3 Al1 148.3(3) . . ?
C44 O4 Al1 147.7(3) . . ?
C48 O5 Al1 148.4(3) . . ?
O2 C36 C37 111.9(4) . . ?
O2 C36 C38 110.1(4) . . ?
O2 C36 C39 107.9(4) . . ?
C37 C36 C39 108.2(4) . . ?
C38 C36 C37 109.7(4) . . ?
C38 C36 C39 108.9(4) . . ?
F1 C37 F2 106.7(4) . . ?
F1 C37 F3 108.7(4) . . ?
F1 C37 C36 111.9(4) . . ?
F2 C37 C36 109.5(4) . . ?
F3 C37 F2 106.2(4) . . ?
F3 C37 C36 113.5(4) . . ?
F4 C38 F5 106.6(4) . . ?
F4 C38 F6 109.0(4) . . ?
F4 C38 C36 110.4(4) . . ?
F5 C38 C36 111.9(4) . . ?
F6 C38 F5 107.8(4) . . ?
F6 C38 C36 111.1(4) . . ?
F7 C39 F8 108.3(4) . . ?
F7 C39 C36 110.0(4) . . ?
F8 C39 C36 111.4(4) . . ?
F9 C39 F7 108.3(5) . . ?
F9 C39 F8 107.4(4) . . ?
F9 C39 C36 111.3(4) . . ?
O3 C40 C41 111.3(3) . . ?
O3 C40 C42 110.7(3) . . ?
O3 C40 C43 107.0(4) . . ?
C41 C40 C43 107.8(4) . . ?
C42 C40 C41 111.1(4) . . ?
C42 C40 C43 108.8(4) . . ?
F10 C41 F11 107.6(4) . . ?
F10 C41 F12 107.5(4) . . ?
F10 C41 C40 111.9(4) . . ?
F11 C41 F12 107.3(4) . . ?
F11 C41 C40 111.5(4) . . ?
F12 C41 C40 110.8(4) . . ?
F16 C42 F17 106.5(5) . . ?
F16 C42 C40 111.9(4) . . ?
F17 C42 C40 109.2(4) . . ?
F18 C42 F16 107.7(4) . . ?
F18 C42 F17 107.7(4) . . ?
F18 C42 C40 113.5(5) . . ?
F13 C43 F15 106.9(4) . . ?
F13 C43 C40 111.0(4) . . ?
F14 C43 F13 109.2(5) . . ?
F14 C43 F15 107.5(4) . . ?
F14 C43 C40 110.7(4) . . ?
F15 C43 C40 111.4(5) . . ?
O4 C44 C45 110.7(3) . . ?
O4 C44 C46 108.8(3) . . ?
O4 C44 C47 110.3(3) . . ?
C46 C44 C45 108.3(4) . . ?
C46 C44 C47 111.2(4) . . ?
C47 C44 C45 107.5(4) . . ?
F19 C45 F20 106.7(4) . . ?
F19 C45 F21 107.9(4) . . ?
F19 C45 C44 110.8(4) . . ?
F20 C45 C44 111.6(4) . . ?
F21 C45 F20 107.0(4) . . ?
F21 C45 C44 112.5(4) . . ?
F22 C46 F23 107.7(4) . . ?
F22 C46 F24 107.6(4) . . ?
F22 C46 C44 109.7(4) . . ?
F23 C46 C44 111.2(4) . . ?
F24 C46 F23 107.9(4) . . ?
F24 C46 C44 112.6(4) . . ?
F25 C47 F26 107.6(4) . . ?
F25 C47 F27 107.9(4) . . ?
F25 C47 C44 110.3(4) . . ?
F26 C47 F27 107.9(4) . . ?
F26 C47 C44 110.6(4) . . ?
F27 C47 C44 112.3(4) . . ?
O5 C48 C49 108.3(3) . . ?
O5 C48 C50 111.4(3) . . ?
O5 C48 C51 108.9(4) . . ?
C49 C48 C50 109.7(4) . . ?
C51 C48 C49 109.5(3) . . ?
C51 C48 C50 109.0(3) . . ?
F28 C49 F30 107.0(4) . . ?
F28 C49 C48 111.1(3) . . ?
F29 C49 F28 107.7(4) . . ?
F29 C49 F30 107.3(4) . . ?
F29 C49 C48 111.5(4) . . ?
F30 C49 C48 112.0(4) . . ?
F31 C50 F32 107.3(4) . . ?
F31 C50 C48 111.7(4) . . ?
F32 C50 C48 111.9(3) . . ?
F33 C50 F31 107.8(3) . . ?
F33 C50 F32 107.2(4) . . ?
F33 C50 C48 110.7(4) . . ?
F34 C51 C48 112.9(4) . . ?
F35 C51 F34 106.4(3) . . ?
F35 C51 C48 111.4(3) . . ?
F36 C51 F34 107.4(4) . . ?
F36 C51 F35 107.2(4) . . ?
F36 C51 C48 111.3(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
P1 C1 1.941(4) . ?
P1 C26 1.848(4) . ?
P1 C30 1.803(4) . ?
P1 B1 1.958(5) . ?
O1 C1 1.465(5) . ?
O1 B1 1.387(5) . ?
N1 C14 1.502(6) . ?
N1 C20 1.480(5) . ?
N1 B1 1.359(6) . ?
C1 C2 1.507(6) . ?
C1 C8 1.504(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 C13 1.394(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.509(6) . ?
C14 C19 1.519(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.542(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.539(5) . ?
C20 C25 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.535(6) . ?
C26 C28 1.525(7) . ?
C26 C29 1.565(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.399(6) . ?
C30 C35 1.372(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(6) . ?
C35 H35 0.9500 . ?
Al1 O2 1.728(3) . ?
Al1 O3 1.722(3) . ?
Al1 O4 1.721(3) . ?
Al1 O5 1.715(3) . ?
F1 C37 1.312(6) . ?
F2 C37 1.367(6) . ?
F3 C37 1.338(6) . ?
F4 C38 1.331(6) . ?
F5 C38 1.365(6) . ?
F6 C38 1.340(6) . ?
F7 C39 1.345(6) . ?
F8 C39 1.360(6) . ?
F9 C39 1.301(6) . ?
F10 C41 1.316(5) . ?
F11 C41 1.343(5) . ?
F12 C41 1.354(6) . ?
F13 C43 1.325(6) . ?
F14 C43 1.324(5) . ?
F15 C43 1.346(5) . ?
F16 C42 1.343(6) . ?
F17 C42 1.356(7) . ?
F18 C42 1.298(6) . ?
F19 C45 1.330(5) . ?
F20 C45 1.335(6) . ?
F21 C45 1.330(5) . ?
F22 C46 1.321(6) . ?
F23 C46 1.333(6) . ?
F24 C46 1.331(5) . ?
F25 C47 1.328(6) . ?
F26 C47 1.332(6) . ?
F27 C47 1.333(5) . ?
F28 C49 1.327(5) . ?
F29 C49 1.325(5) . ?
F30 C49 1.349(5) . ?
F31 C50 1.330(5) . ?
F32 C50 1.343(5) . ?
F33 C50 1.327(5) . ?
F34 C51 1.341(5) . ?
F35 C51 1.339(5) . ?
F36 C51 1.332(5) . ?
O2 C36 1.346(5) . ?
O3 C40 1.351(5) . ?
O4 C44 1.356(4) . ?
O5 C48 1.361(5) . ?
C36 C37 1.551(6) . ?
C36 C38 1.547(7) . ?
C36 C39 1.557(6) . ?
C40 C41 1.538(6) . ?
C40 C42 1.532(7) . ?
C40 C43 1.575(7) . ?
C44 C45 1.561(6) . ?
C44 C46 1.538(7) . ?
C44 C47 1.552(6) . ?
C48 C49 1.550(7) . ?
C48 C50 1.552(6) . ?
C48 C51 1.539(6) . ?
